REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1h4j_1_A DATA FIRST_RESID 1 DATA SEQUENCE NDKLVELSKS DDNWVMPGKN YDSNNFSDLK QINKGNVKQL RPAWTFSTGL DATA SEQUENCE LNGHEGAPLV VDGKMYIHTS FPNNTFALGL DDPGTILWQD KPKQNPAARA DATA SEQUENCE VACCDLVNRG LAYWPGDGKT PALILKTQLD GNVAALNAET GETVWKVENS DATA SEQUENCE DIKVGSTLTI APYVVKDKVI IGSSGAELGV RGYLTAYDVK TGEQVWRAYA DATA SEQUENCE TGPDKDLLLA SDFNIKNPHY GQKGLGTGTW EGDAWKIGGG TNWGWYAYDP DATA SEQUENCE GTNLIYFGTG NPAPWNETMR PGDNKWTMTI FGRDADTGEA KFGYQKTPHD DATA SEQUENCE EWEYAGVNVM MLSEQKDKDG KARKLLTHPD RNGIVYTLDR TDGALVSANK DATA SEQUENCE LDDTVNVFKS VDLKTGQPVR DPEYGTRMDH LAKDIcPSAM GYHNQGHDSY DATA SEQUENCE DPKRELFFMG INHIcMDWEP FMLPYRAGQF FVGATLNMYP GPKGDRQNYE DATA SEQUENCE GLGQIKAYNA ITGDYKWEKM ERFAVWGGTM ATAGDLVFYG TLDGYLKARD DATA SEQUENCE SDTGDLLWKF KIPSGAIGYP MTYTHKGTQY VAIYYGVGGW PGVGLVFDLA DATA SEQUENCE DPTAGLGAVG AFKKLANYTQ MGGGVVVFSL DGKGPYDDPN VGEWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.642 175.510 0.220 0.000 1.280 1 N CA 0.000 53.181 53.050 0.218 0.000 0.885 1 N CB 0.000 38.620 38.487 0.222 0.000 1.341 2 D N 2.248 122.738 120.400 0.149 0.000 2.144 2 D HA -0.112 4.529 4.640 0.002 0.000 0.200 2 D C 1.325 177.677 176.300 0.088 0.000 0.978 2 D CA 1.085 55.162 54.000 0.129 0.000 0.833 2 D CB 0.535 41.390 40.800 0.092 0.000 0.961 2 D HN 0.525 nan 8.370 nan 0.000 0.470 3 K N 0.720 121.144 120.400 0.040 0.000 2.074 3 K HA -0.081 4.240 4.320 0.002 0.000 0.209 3 K C 2.244 178.861 176.600 0.028 0.000 1.048 3 K CA 0.595 56.886 56.287 0.008 0.000 0.926 3 K CB -0.264 32.199 32.500 -0.063 0.000 0.713 3 K HN 0.080 nan 8.250 nan 0.000 0.444 4 L N -0.239 121.010 121.223 0.043 0.000 2.012 4 L HA -0.228 4.113 4.340 0.002 0.000 0.210 4 L C 2.164 179.032 176.870 -0.004 0.000 1.073 4 L CA 1.172 56.024 54.840 0.020 0.000 0.748 4 L CB -0.484 41.580 42.059 0.007 0.000 0.891 4 L HN 0.055 nan 8.230 nan 0.000 0.431 5 V N -0.217 119.751 119.914 0.089 0.000 2.332 5 V HA -0.327 3.794 4.120 0.002 0.000 0.248 5 V C 2.452 178.580 176.094 0.057 0.000 1.055 5 V CA 2.053 64.417 62.300 0.106 0.000 1.038 5 V CB -0.531 31.419 31.823 0.211 0.000 0.651 5 V HN 0.507 nan 8.190 nan 0.000 0.450 6 E N -0.025 120.209 120.200 0.056 0.000 2.031 6 E HA -0.210 4.141 4.350 0.002 0.000 0.193 6 E C 2.304 178.918 176.600 0.025 0.000 0.994 6 E CA 1.424 57.849 56.400 0.040 0.000 0.800 6 E CB -0.152 29.570 29.700 0.037 0.000 0.752 6 E HN 0.533 nan 8.360 nan 0.000 0.447 7 L N 0.998 122.233 121.223 0.020 0.000 2.042 7 L HA -0.216 4.125 4.340 0.002 0.000 0.210 7 L C 2.721 179.587 176.870 -0.005 0.000 1.076 7 L CA 1.605 56.454 54.840 0.015 0.000 0.749 7 L CB -0.451 41.627 42.059 0.030 0.000 0.893 7 L HN 0.250 nan 8.230 nan 0.000 0.432 8 S N -1.001 114.678 115.700 -0.035 0.000 2.500 8 S HA -0.171 4.300 4.470 0.002 0.000 0.239 8 S C 1.730 176.304 174.600 -0.043 0.000 0.989 8 S CA 0.739 58.892 58.200 -0.078 0.000 0.951 8 S CB -0.300 62.818 63.200 -0.137 0.000 0.759 8 S HN 0.401 nan 8.310 nan 0.000 0.523 9 K N 1.244 121.641 120.400 -0.005 0.000 2.459 9 K HA 0.187 4.508 4.320 0.002 0.000 0.193 9 K C 0.637 177.251 176.600 0.022 0.000 1.030 9 K CA 0.138 56.435 56.287 0.016 0.000 1.026 9 K CB 0.086 32.603 32.500 0.029 0.000 0.809 9 K HN 0.337 nan 8.250 nan 0.000 0.504 10 S N 1.024 116.737 115.700 0.022 0.000 2.499 10 S HA 0.059 4.530 4.470 0.002 0.000 0.279 10 S C 0.362 174.997 174.600 0.058 0.000 1.219 10 S CA -0.743 57.480 58.200 0.038 0.000 1.062 10 S CB 0.927 64.150 63.200 0.039 0.000 0.978 10 S HN 0.066 nan 8.310 nan 0.000 0.489 11 D N 2.605 123.047 120.400 0.070 0.000 2.363 11 D HA 0.001 4.642 4.640 0.002 0.000 0.220 11 D C 0.148 176.547 176.300 0.166 0.000 0.994 11 D CA 0.739 54.799 54.000 0.100 0.000 0.890 11 D CB 0.018 40.861 40.800 0.071 0.000 0.906 11 D HN 0.762 nan 8.370 nan 0.000 0.530 12 D N -0.585 119.908 120.400 0.156 0.000 2.738 12 D HA 0.134 4.775 4.640 0.002 0.000 0.246 12 D C -0.168 176.243 176.300 0.185 0.000 1.270 12 D CA -0.523 53.610 54.000 0.222 0.000 0.833 12 D CB -0.066 40.842 40.800 0.179 0.000 1.040 12 D HN -0.206 nan 8.370 nan 0.000 0.487 13 N N 0.391 119.202 118.700 0.184 0.000 2.277 13 N HA 0.307 5.048 4.740 0.002 0.000 0.286 13 N C -1.721 173.946 175.510 0.262 0.000 1.140 13 N CA -0.581 52.555 53.050 0.143 0.000 0.799 13 N CB 1.999 40.523 38.487 0.062 0.000 1.596 13 N HN 0.177 nan 8.380 nan 0.000 0.473 14 W N 3.002 124.301 121.300 -0.003 0.000 2.258 14 W HA 0.227 4.888 4.660 0.002 0.000 0.287 14 W C 0.042 176.563 176.519 0.004 0.000 1.024 14 W CA -0.579 56.783 57.345 0.028 0.000 1.377 14 W CB 0.503 29.999 29.460 0.060 0.000 1.351 14 W HN 0.340 nan 8.180 nan 0.000 0.334 15 V N 3.146 123.099 119.914 0.065 0.000 3.646 15 V HA 0.256 4.377 4.120 0.002 0.000 0.277 15 V C 0.241 176.404 176.094 0.116 0.000 1.274 15 V CA 0.814 63.149 62.300 0.058 0.000 1.164 15 V CB -0.896 30.941 31.823 0.022 0.000 0.926 15 V HN 0.403 nan 8.190 nan 0.000 0.442 16 M N -3.317 116.375 119.600 0.153 0.000 2.790 16 M HA 0.668 5.149 4.480 0.002 0.000 0.272 16 M C -3.395 173.131 176.300 0.376 0.000 1.168 16 M CA -1.640 53.785 55.300 0.209 0.000 0.829 16 M CB 1.204 33.811 32.600 0.013 0.000 1.675 16 M HN -0.295 nan 8.290 nan 0.000 0.505 17 P HA 0.278 nan 4.420 nan 0.000 0.267 17 P C 0.816 178.339 177.300 0.371 0.000 1.205 17 P CA 1.584 65.052 63.100 0.613 0.000 0.765 17 P CB 0.626 32.808 31.700 0.804 0.000 0.828 18 G N 2.596 111.431 108.800 0.058 0.000 2.157 18 G HA2 -0.339 3.622 3.960 0.002 0.000 0.248 18 G HA3 -0.339 3.622 3.960 0.002 0.000 0.248 18 G C 0.899 175.694 174.900 -0.176 0.000 0.979 18 G CA 0.617 45.545 45.100 -0.287 0.000 0.650 18 G HN 0.737 nan 8.290 nan 0.000 0.529 19 K N -1.730 118.457 120.400 -0.356 0.000 5.503 19 K HA -0.389 3.932 4.320 0.002 0.000 0.447 19 K C 0.629 176.938 176.600 -0.485 0.000 0.396 19 K CA 2.944 58.625 56.287 -1.010 0.000 1.904 19 K CB -1.462 30.257 32.500 -1.302 0.000 0.786 19 K HN 1.498 nan 8.250 nan 0.000 0.639 20 N N -3.104 115.469 118.700 -0.211 0.000 2.972 20 N HA 0.265 5.006 4.740 0.002 0.000 0.262 20 N C 0.006 175.564 175.510 0.081 0.000 1.478 20 N CA -0.481 52.490 53.050 -0.130 0.000 0.841 20 N CB -0.231 38.219 38.487 -0.062 0.000 1.512 20 N HN -0.078 nan 8.380 nan 0.000 0.548 21 Y N -0.336 120.087 120.300 0.204 0.000 2.403 21 Y HA -0.016 4.535 4.550 0.002 0.000 0.291 21 Y C 0.896 176.986 175.900 0.317 0.000 1.143 21 Y CA 0.974 59.273 58.100 0.331 0.000 1.257 21 Y CB -0.343 38.319 38.460 0.337 0.000 0.984 21 Y HN 0.580 nan 8.280 nan 0.000 0.550 22 D N -1.255 119.360 120.400 0.358 0.000 2.289 22 D HA -0.042 4.599 4.640 0.002 0.000 0.207 22 D C 0.802 177.261 176.300 0.265 0.000 0.966 22 D CA 0.873 55.033 54.000 0.267 0.000 0.868 22 D CB -0.146 40.770 40.800 0.194 0.000 0.943 22 D HN -0.043 nan 8.370 nan 0.000 0.514 23 S N 0.238 116.107 115.700 0.282 0.000 3.682 23 S HA -0.215 4.256 4.470 0.002 0.000 0.354 23 S C 0.907 175.695 174.600 0.313 0.000 1.034 23 S CA 0.636 59.019 58.200 0.305 0.000 1.084 23 S CB -1.581 61.849 63.200 0.383 0.000 0.903 23 S HN 0.551 nan 8.310 nan 0.000 0.470 24 N N 1.203 120.062 118.700 0.266 0.000 2.424 24 N HA 0.047 4.788 4.740 0.002 0.000 0.178 24 N C 0.263 175.985 175.510 0.353 0.000 1.060 24 N CA 0.696 53.946 53.050 0.333 0.000 0.901 24 N CB -0.559 38.136 38.487 0.346 0.000 0.979 24 N HN 0.679 nan 8.380 nan 0.000 0.451 25 N N -1.274 117.565 118.700 0.231 0.000 2.735 25 N HA -0.231 4.510 4.740 0.002 0.000 0.248 25 N C -1.500 174.200 175.510 0.317 0.000 1.083 25 N CA 0.107 53.287 53.050 0.216 0.000 0.703 25 N CB -1.169 37.467 38.487 0.248 0.000 1.005 25 N HN 0.344 nan 8.380 nan 0.000 0.550 26 F N 0.886 120.904 119.950 0.113 0.000 2.469 26 F HA 0.527 5.055 4.527 0.002 0.000 0.332 26 F C 0.033 175.879 175.800 0.078 0.000 1.103 26 F CA -0.538 57.535 58.000 0.123 0.000 0.979 26 F CB 1.703 40.762 39.000 0.098 0.000 1.137 26 F HN -0.141 nan 8.300 nan 0.000 0.463 27 S N 4.038 119.317 115.700 -0.703 0.000 2.482 27 S HA 0.284 4.755 4.470 0.002 0.000 0.303 27 S C 0.190 174.422 174.600 -0.614 0.000 1.091 27 S CA -0.749 57.200 58.200 -0.418 0.000 1.057 27 S CB 0.914 64.024 63.200 -0.150 0.000 1.031 27 S HN 0.750 nan 8.310 nan 0.000 0.485 28 D N 3.007 123.286 120.400 -0.203 0.000 2.355 28 D HA 0.081 4.722 4.640 0.002 0.000 0.218 28 D C 0.307 176.571 176.300 -0.059 0.000 1.004 28 D CA 0.365 54.334 54.000 -0.052 0.000 0.880 28 D CB 0.094 40.942 40.800 0.080 0.000 0.911 28 D HN 0.506 nan 8.370 nan 0.000 0.528 29 L N 1.566 122.737 121.223 -0.087 0.000 2.513 29 L HA 0.007 4.348 4.340 0.002 0.000 0.272 29 L C 1.507 178.337 176.870 -0.066 0.000 1.187 29 L CA 0.435 55.240 54.840 -0.059 0.000 0.895 29 L CB 0.439 42.464 42.059 -0.057 0.000 1.147 29 L HN -0.061 nan 8.230 nan 0.000 0.483 30 K N 2.442 122.817 120.400 -0.041 0.000 2.506 30 K HA 0.083 4.404 4.320 0.002 0.000 0.204 30 K C 1.037 177.612 176.600 -0.041 0.000 1.045 30 K CA -0.312 55.956 56.287 -0.031 0.000 1.074 30 K CB 0.471 32.966 32.500 -0.008 0.000 0.842 30 K HN 0.563 nan 8.250 nan 0.000 0.514 31 Q N 1.257 121.022 119.800 -0.058 0.000 2.050 31 Q HA 0.002 4.343 4.340 0.002 0.000 0.202 31 Q C 0.152 176.102 176.000 -0.084 0.000 0.980 31 Q CA 1.040 56.799 55.803 -0.073 0.000 0.840 31 Q CB 0.137 28.817 28.738 -0.097 0.000 0.898 31 Q HN 0.449 nan 8.270 nan 0.000 0.424 32 I N 2.386 122.902 120.570 -0.090 0.000 2.304 32 I HA 0.167 4.338 4.170 0.002 0.000 0.291 32 I C -0.733 175.357 176.117 -0.044 0.000 1.018 32 I CA -0.639 60.608 61.300 -0.088 0.000 1.260 32 I CB 0.862 38.803 38.000 -0.099 0.000 1.390 32 I HN 0.295 nan 8.210 nan 0.000 0.475 33 N N 4.323 122.986 118.700 -0.060 0.000 2.774 33 N HA 0.285 5.026 4.740 0.002 0.000 0.264 33 N C 0.141 175.605 175.510 -0.076 0.000 1.415 33 N CA -1.203 51.817 53.050 -0.049 0.000 0.815 33 N CB 0.703 39.169 38.487 -0.035 0.000 1.514 33 N HN 0.409 nan 8.380 nan 0.000 0.523 34 K N -1.490 118.867 120.400 -0.072 0.000 2.520 34 K HA -0.055 4.266 4.320 0.002 0.000 0.197 34 K C 1.050 177.612 176.600 -0.064 0.000 1.044 34 K CA 1.469 57.707 56.287 -0.081 0.000 0.938 34 K CB -0.521 31.938 32.500 -0.069 0.000 0.767 34 K HN 0.622 nan 8.250 nan 0.000 0.481 35 G N 1.818 110.585 108.800 -0.055 0.000 2.492 35 G HA2 -0.175 3.786 3.960 0.002 0.000 0.214 35 G HA3 -0.175 3.786 3.960 0.002 0.000 0.214 35 G C 1.036 175.906 174.900 -0.051 0.000 1.147 35 G CA 0.310 45.384 45.100 -0.044 0.000 0.809 35 G HN 0.579 nan 8.290 nan 0.000 0.533 36 N N -0.060 118.598 118.700 -0.071 0.000 2.159 36 N HA 0.062 4.803 4.740 0.002 0.000 0.217 36 N C 1.432 176.862 175.510 -0.135 0.000 1.223 36 N CA 0.307 53.308 53.050 -0.083 0.000 0.896 36 N CB 0.163 38.603 38.487 -0.079 0.000 1.064 36 N HN 0.066 nan 8.380 nan 0.000 0.518 37 V N 0.910 120.721 119.914 -0.171 0.000 2.380 37 V HA -0.223 3.898 4.120 0.002 0.000 0.251 37 V C 2.103 177.963 176.094 -0.389 0.000 1.063 37 V CA 1.589 63.695 62.300 -0.323 0.000 1.055 37 V CB -0.637 31.001 31.823 -0.309 0.000 0.657 37 V HN 0.357 nan 8.190 nan 0.000 0.455 38 K N -0.262 120.064 120.400 -0.124 0.000 2.585 38 K HA -0.127 4.194 4.320 0.002 0.000 0.194 38 K C 1.768 178.397 176.600 0.048 0.000 1.037 38 K CA 0.834 57.157 56.287 0.060 0.000 0.964 38 K CB -0.057 32.498 32.500 0.091 0.000 0.787 38 K HN 0.639 nan 8.250 nan 0.000 0.488 39 Q N -0.025 119.729 119.800 -0.077 0.000 2.247 39 Q HA 0.084 4.425 4.340 0.002 0.000 0.211 39 Q C -0.423 175.536 176.000 -0.068 0.000 0.861 39 Q CA -0.362 55.423 55.803 -0.030 0.000 0.949 39 Q CB 0.454 29.166 28.738 -0.043 0.000 1.115 39 Q HN 0.050 nan 8.270 nan 0.000 0.507 40 L N 1.907 122.973 121.223 -0.263 0.000 2.513 40 L HA 0.074 4.415 4.340 0.002 0.000 0.272 40 L C -0.350 176.585 176.870 0.108 0.000 1.187 40 L CA 0.954 55.617 54.840 -0.295 0.000 0.895 40 L CB 0.093 41.576 42.059 -0.960 0.000 1.147 40 L HN -0.051 nan 8.230 nan 0.000 0.483 41 R N 4.188 124.776 120.500 0.146 0.000 2.739 41 R HA 0.550 4.891 4.340 0.002 0.000 0.271 41 R C -2.669 173.594 176.300 -0.061 0.000 1.010 41 R CA -2.240 53.937 56.100 0.128 0.000 0.897 41 R CB 1.535 31.884 30.300 0.081 0.000 1.236 41 R HN 0.226 nan 8.270 nan 0.000 0.466 42 P HA 0.095 nan 4.420 nan 0.000 0.267 42 P C -0.618 176.535 177.300 -0.244 0.000 1.209 42 P CA 0.368 63.090 63.100 -0.631 0.000 0.763 42 P CB 1.037 32.349 31.700 -0.647 0.000 0.816 43 A N 4.858 127.567 122.820 -0.185 0.000 1.924 43 A HA 0.202 4.523 4.320 0.002 0.000 0.211 43 A C 0.134 177.858 177.584 0.234 0.000 1.198 43 A CA 0.712 52.801 52.037 0.086 0.000 0.657 43 A CB -0.086 19.076 19.000 0.269 0.000 0.852 43 A HN 0.697 nan 8.150 nan 0.000 0.454 44 W N -1.843 119.422 121.300 -0.059 0.000 3.059 44 W HA 0.532 5.193 4.660 0.002 0.000 0.329 44 W C -1.132 175.365 176.519 -0.036 0.000 1.246 44 W CA -0.045 57.294 57.345 -0.009 0.000 1.190 44 W CB -0.019 29.471 29.460 0.049 0.000 1.423 44 W HN 0.328 nan 8.180 nan 0.000 0.571 45 T N -0.737 113.996 114.554 0.298 0.000 2.865 45 T HA 0.816 5.167 4.350 0.002 0.000 0.294 45 T C -1.821 173.139 174.700 0.434 0.000 1.119 45 T CA -0.575 61.631 62.100 0.177 0.000 1.007 45 T CB 3.039 71.967 68.868 0.101 0.000 1.225 45 T HN 0.767 nan 8.240 nan 0.000 0.515 46 F N 1.133 121.170 119.950 0.144 0.000 2.689 46 F HA 0.603 5.131 4.527 0.002 0.000 0.332 46 F C -0.476 175.322 175.800 -0.005 0.000 1.209 46 F CA -0.530 57.526 58.000 0.093 0.000 1.028 46 F CB 1.931 41.014 39.000 0.139 0.000 1.291 46 F HN 0.838 nan 8.300 nan 0.000 0.500 47 S N 2.874 118.227 115.700 -0.579 0.000 2.545 47 S HA 0.301 4.772 4.470 0.002 0.000 0.275 47 S C 1.107 175.140 174.600 -0.946 0.000 1.299 47 S CA 0.252 58.146 58.200 -0.509 0.000 1.048 47 S CB 0.995 64.022 63.200 -0.287 0.000 0.938 47 S HN 0.852 nan 8.310 nan 0.000 0.496 48 T N 1.568 115.798 114.554 -0.540 0.000 3.100 48 T HA 0.288 4.639 4.350 0.002 0.000 0.253 48 T C 1.492 176.075 174.700 -0.196 0.000 1.118 48 T CA 0.614 62.480 62.100 -0.390 0.000 1.058 48 T CB -0.444 68.431 68.868 0.012 0.000 0.953 48 T HN 1.600 nan 8.240 nan 0.000 0.515 49 G N 0.942 109.628 108.800 -0.190 0.000 2.159 49 G HA2 -0.197 3.764 3.960 0.002 0.000 0.256 49 G HA3 -0.197 3.764 3.960 0.002 0.000 0.256 49 G C -0.146 174.760 174.900 0.009 0.000 0.977 49 G CA 0.372 45.426 45.100 -0.077 0.000 0.652 49 G HN 0.636 nan 8.290 nan 0.000 0.531 50 L N -0.516 120.737 121.223 0.051 0.000 2.333 50 L HA 0.743 5.084 4.340 0.002 0.000 0.263 50 L C 0.855 177.797 176.870 0.120 0.000 1.014 50 L CA -1.272 53.626 54.840 0.098 0.000 0.820 50 L CB 1.844 43.979 42.059 0.127 0.000 1.352 50 L HN 0.018 nan 8.230 nan 0.000 0.421 51 L N 0.486 121.769 121.223 0.100 0.000 2.902 51 L HA 0.539 4.880 4.340 0.002 0.000 0.229 51 L C -0.274 176.685 176.870 0.148 0.000 1.324 51 L CA -0.734 54.147 54.840 0.069 0.000 1.230 51 L CB 0.809 42.868 42.059 0.000 0.000 2.134 51 L HN 0.723 nan 8.230 nan 0.000 0.567 52 N N -1.846 116.892 118.700 0.062 0.000 5.971 52 N HA -0.130 4.611 4.740 0.002 0.000 0.390 52 N C -0.449 175.192 175.510 0.219 0.000 1.130 52 N CA 0.753 53.849 53.050 0.077 0.000 2.259 52 N CB -0.423 38.106 38.487 0.071 0.000 0.654 52 N HN 0.914 nan 8.380 nan 0.000 0.614 53 G N -0.227 108.680 108.800 0.178 0.000 2.380 53 G HA2 0.283 4.244 3.960 0.002 0.000 0.242 53 G HA3 0.283 4.244 3.960 0.002 0.000 0.242 53 G C -0.929 174.131 174.900 0.266 0.000 1.298 53 G CA 0.097 45.333 45.100 0.228 0.000 0.878 53 G HN 0.553 nan 8.290 nan 0.000 0.542 54 H N 1.396 120.471 119.070 0.009 0.000 2.683 54 H HA 0.297 4.854 4.556 0.002 0.000 0.270 54 H C 0.427 175.775 175.328 0.033 0.000 1.201 54 H CA -0.442 55.530 56.048 -0.126 0.000 1.277 54 H CB 0.568 30.137 29.762 -0.321 0.000 1.400 54 H HN 0.599 nan 8.280 nan 0.000 0.504 55 E N 0.913 121.236 120.200 0.205 0.000 2.561 55 E HA 0.542 4.894 4.350 0.002 0.000 0.254 55 E C 0.764 177.689 176.600 0.542 0.000 1.213 55 E CA -0.380 56.269 56.400 0.414 0.000 0.995 55 E CB 1.194 31.169 29.700 0.458 0.000 1.233 55 E HN 0.662 nan 8.360 nan 0.000 0.556 56 G N -0.160 109.021 108.800 0.635 0.000 2.562 56 G HA2 0.046 4.007 3.960 0.002 0.000 0.250 56 G HA3 0.046 4.007 3.960 0.002 0.000 0.250 56 G C -0.761 174.239 174.900 0.166 0.000 1.269 56 G CA -0.360 45.109 45.100 0.616 0.000 0.919 56 G HN 0.965 nan 8.290 nan 0.000 0.574 57 A N -0.286 122.574 122.820 0.066 0.000 2.605 57 A HA 0.892 5.213 4.320 0.002 0.000 0.294 57 A C -2.740 174.738 177.584 -0.176 0.000 1.062 57 A CA 0.045 51.802 52.037 -0.467 0.000 0.682 57 A CB 1.707 20.047 19.000 -1.100 0.000 1.278 57 A HN 1.072 nan 8.150 nan 0.000 0.410 58 P HA 0.466 nan 4.420 nan 0.000 0.273 58 P C -0.800 176.452 177.300 -0.080 0.000 1.250 58 P CA -0.127 62.911 63.100 -0.104 0.000 0.793 58 P CB 0.664 32.228 31.700 -0.227 0.000 1.011 59 L N 0.114 121.385 121.223 0.081 0.000 2.334 59 L HA 0.507 4.848 4.340 0.002 0.000 0.273 59 L C -0.271 176.637 176.870 0.063 0.000 1.013 59 L CA -1.144 53.777 54.840 0.135 0.000 0.816 59 L CB 2.113 44.291 42.059 0.198 0.000 1.278 59 L HN 0.064 nan 8.230 nan 0.000 0.431 60 V N 3.575 123.504 119.914 0.024 0.000 2.409 60 V HA 0.475 4.596 4.120 0.002 0.000 0.290 60 V C -0.580 175.487 176.094 -0.046 0.000 1.017 60 V CA -0.468 61.759 62.300 -0.121 0.000 0.841 60 V CB 2.112 33.681 31.823 -0.423 0.000 1.003 60 V HN 0.434 nan 8.190 nan 0.000 0.426 61 V N 3.174 123.068 119.914 -0.033 0.000 2.668 61 V HA 0.498 4.619 4.120 0.002 0.000 0.304 61 V C -0.032 176.045 176.094 -0.028 0.000 1.071 61 V CA -0.728 61.500 62.300 -0.120 0.000 0.894 61 V CB 1.747 33.272 31.823 -0.496 0.000 1.008 61 V HN 0.915 nan 8.190 nan 0.000 0.425 62 D N 3.738 124.129 120.400 -0.016 0.000 2.697 62 D HA -0.131 4.510 4.640 0.002 0.000 0.238 62 D C 1.267 177.589 176.300 0.037 0.000 1.152 62 D CA 2.166 56.182 54.000 0.027 0.000 0.666 62 D CB -1.011 39.820 40.800 0.053 0.000 1.037 62 D HN 1.722 nan 8.370 nan 0.000 0.423 63 G N -0.185 108.642 108.800 0.045 0.000 2.189 63 G HA2 -0.360 3.601 3.960 0.002 0.000 0.267 63 G HA3 -0.360 3.601 3.960 0.002 0.000 0.267 63 G C 0.316 175.175 174.900 -0.068 0.000 0.975 63 G CA 0.910 46.056 45.100 0.078 0.000 0.644 63 G HN 0.631 nan 8.290 nan 0.000 0.537 64 K N -0.489 119.836 120.400 -0.125 0.000 2.259 64 K HA 0.712 5.033 4.320 0.002 0.000 0.249 64 K C -0.263 176.106 176.600 -0.385 0.000 0.942 64 K CA -0.886 55.217 56.287 -0.306 0.000 0.816 64 K CB 2.149 34.443 32.500 -0.343 0.000 1.155 64 K HN 0.183 nan 8.250 nan 0.000 0.428 65 M N 2.669 121.960 119.600 -0.515 0.000 2.294 65 M HA 0.343 4.824 4.480 0.002 0.000 0.335 65 M C -1.766 174.213 176.300 -0.535 0.000 1.079 65 M CA -0.689 54.371 55.300 -0.400 0.000 0.982 65 M CB 0.856 33.279 32.600 -0.296 0.000 1.651 65 M HN 0.535 nan 8.290 nan 0.000 0.437 66 Y N 5.373 125.594 120.300 -0.132 0.000 2.331 66 Y HA 0.539 5.090 4.550 0.002 0.000 0.338 66 Y C -0.426 175.496 175.900 0.038 0.000 0.976 66 Y CA -0.498 57.554 58.100 -0.079 0.000 1.137 66 Y CB 1.094 39.552 38.460 -0.003 0.000 1.172 66 Y HN 0.532 nan 8.280 nan 0.000 0.478 67 I N 5.010 125.684 120.570 0.173 0.000 2.404 67 I HA 0.279 4.450 4.170 0.002 0.000 0.293 67 I C -0.320 176.024 176.117 0.378 0.000 0.992 67 I CA -0.801 60.685 61.300 0.309 0.000 1.149 67 I CB 1.212 39.360 38.000 0.246 0.000 1.315 67 I HN 0.649 nan 8.210 nan 0.000 0.446 68 H N 3.539 122.782 119.070 0.288 0.000 2.670 68 H HA 0.723 5.280 4.556 0.002 0.000 0.361 68 H C -0.993 174.329 175.328 -0.010 0.000 1.169 68 H CA -0.636 55.502 56.048 0.151 0.000 1.198 68 H CB 1.980 31.829 29.762 0.146 0.000 1.700 68 H HN 0.613 nan 8.280 nan 0.000 0.542 69 T N -0.838 113.645 114.554 -0.119 0.000 2.773 69 T HA 0.470 4.821 4.350 0.002 0.000 0.278 69 T C 0.232 174.770 174.700 -0.270 0.000 1.011 69 T CA -0.428 61.462 62.100 -0.350 0.000 1.014 69 T CB 0.902 69.707 68.868 -0.106 0.000 1.293 69 T HN 0.810 nan 8.240 nan 0.000 0.554 70 S N -0.018 115.447 115.700 -0.392 0.000 2.661 70 S HA 0.524 4.995 4.470 0.002 0.000 0.265 70 S C -0.018 174.592 174.600 0.017 0.000 1.225 70 S CA -0.902 57.214 58.200 -0.140 0.000 0.986 70 S CB -0.313 62.804 63.200 -0.139 0.000 1.008 70 S HN 0.710 nan 8.310 nan 0.000 0.565 71 F N 3.131 123.072 119.950 -0.014 0.000 2.642 71 F HA 0.187 4.715 4.527 0.002 0.000 0.371 71 F C -1.318 174.488 175.800 0.009 0.000 1.120 71 F CA -1.505 56.502 58.000 0.012 0.000 1.331 71 F CB 0.442 39.462 39.000 0.033 0.000 1.044 71 F HN 0.397 nan 8.300 nan 0.000 0.594 72 P HA 0.004 nan 4.420 nan 0.000 0.259 72 P C -1.201 175.807 177.300 -0.487 0.000 1.480 72 P CA 0.279 62.651 63.100 -1.213 0.000 0.842 72 P CB -0.607 30.488 31.700 -1.007 0.000 1.513 73 N N -0.583 117.989 118.700 -0.213 0.000 2.699 73 N HA -0.155 4.586 4.740 0.002 0.000 0.257 73 N C -0.652 174.806 175.510 -0.087 0.000 1.077 73 N CA 0.160 53.165 53.050 -0.076 0.000 0.702 73 N CB -2.020 36.446 38.487 -0.035 0.000 0.886 73 N HN 0.431 nan 8.380 nan 0.000 0.549 74 N N -0.032 118.611 118.700 -0.096 0.000 2.445 74 N HA 0.497 5.238 4.740 0.002 0.000 0.264 74 N C -0.493 174.918 175.510 -0.164 0.000 1.227 74 N CA 0.017 52.957 53.050 -0.184 0.000 0.963 74 N CB 0.831 39.162 38.487 -0.260 0.000 1.188 74 N HN 0.084 nan 8.380 nan 0.000 0.491 75 T N 1.099 115.473 114.554 -0.300 0.000 2.881 75 T HA 0.493 4.844 4.350 0.002 0.000 0.290 75 T C -1.251 173.198 174.700 -0.417 0.000 1.000 75 T CA -0.452 61.572 62.100 -0.126 0.000 0.978 75 T CB 0.459 69.411 68.868 0.140 0.000 0.997 75 T HN 0.203 nan 8.240 nan 0.000 0.443 76 F N 1.121 121.008 119.950 -0.104 0.000 2.579 76 F HA 0.795 5.323 4.527 0.002 0.000 0.324 76 F C 0.162 175.576 175.800 -0.643 0.000 1.058 76 F CA -1.096 56.717 58.000 -0.313 0.000 0.944 76 F CB 1.793 40.705 39.000 -0.146 0.000 1.245 76 F HN 0.636 nan 8.300 nan 0.000 0.477 77 A N 3.082 125.470 122.820 -0.719 0.000 2.353 77 A HA 0.826 5.147 4.320 0.002 0.000 0.299 77 A C -1.476 175.696 177.584 -0.688 0.000 1.089 77 A CA -0.523 50.915 52.037 -0.998 0.000 0.736 77 A CB 0.743 18.781 19.000 -1.603 0.000 1.195 77 A HN 0.735 nan 8.150 nan 0.000 0.447 78 L N 2.080 122.921 121.223 -0.637 0.000 2.346 78 L HA 0.697 5.038 4.340 0.002 0.000 0.274 78 L C 0.777 177.366 176.870 -0.469 0.000 1.007 78 L CA -0.946 53.581 54.840 -0.521 0.000 0.818 78 L CB 2.228 43.949 42.059 -0.563 0.000 1.284 78 L HN 0.796 nan 8.230 nan 0.000 0.424 79 G N 1.580 110.146 108.800 -0.389 0.000 2.338 79 G HA2 0.350 4.311 3.960 0.002 0.000 0.295 79 G HA3 0.350 4.311 3.960 0.002 0.000 0.295 79 G C 0.679 175.323 174.900 -0.427 0.000 1.132 79 G CA -0.488 44.416 45.100 -0.326 0.000 0.922 79 G HN 0.460 nan 8.290 nan 0.000 0.427 80 L N 2.126 123.077 121.223 -0.453 0.000 2.263 80 L HA -0.069 4.272 4.340 0.002 0.000 0.216 80 L C 2.075 178.554 176.870 -0.652 0.000 1.111 80 L CA 1.295 55.725 54.840 -0.682 0.000 0.773 80 L CB -0.196 41.262 42.059 -1.002 0.000 0.906 80 L HN 0.439 nan 8.230 nan 0.000 0.439 81 D N -1.274 118.913 120.400 -0.355 0.000 2.289 81 D HA -0.039 4.602 4.640 0.002 0.000 0.207 81 D C 0.304 176.401 176.300 -0.338 0.000 0.966 81 D CA 0.715 54.583 54.000 -0.220 0.000 0.868 81 D CB 0.285 41.048 40.800 -0.062 0.000 0.943 81 D HN 0.234 nan 8.370 nan 0.000 0.514 82 D N -1.453 118.722 120.400 -0.376 0.000 2.752 82 D HA 0.128 4.769 4.640 0.002 0.000 0.242 82 D C -2.254 173.848 176.300 -0.331 0.000 1.295 82 D CA -1.246 52.565 54.000 -0.314 0.000 0.846 82 D CB 1.117 41.843 40.800 -0.123 0.000 1.454 82 D HN -0.200 nan 8.370 nan 0.000 0.535 83 P HA 0.039 nan 4.420 nan 0.000 0.220 83 P C 1.499 178.591 177.300 -0.345 0.000 1.148 83 P CA 0.843 63.512 63.100 -0.718 0.000 0.803 83 P CB 0.327 31.047 31.700 -1.632 0.000 0.782 84 G N -1.313 107.440 108.800 -0.078 0.000 2.535 84 G HA2 -0.102 3.859 3.960 0.002 0.000 0.218 84 G HA3 -0.102 3.859 3.960 0.002 0.000 0.218 84 G C 0.353 175.246 174.900 -0.012 0.000 1.122 84 G CA 0.589 45.690 45.100 0.000 0.000 0.769 84 G HN 0.240 nan 8.290 nan 0.000 0.549 85 T N 1.272 115.792 114.554 -0.056 0.000 2.756 85 T HA 0.461 4.812 4.350 0.002 0.000 0.290 85 T C 0.084 174.735 174.700 -0.082 0.000 0.985 85 T CA -0.363 61.714 62.100 -0.039 0.000 0.955 85 T CB 1.654 70.505 68.868 -0.029 0.000 0.930 85 T HN 0.023 nan 8.240 nan 0.000 0.451 86 I N 4.868 125.423 120.570 -0.025 0.000 2.363 86 I HA 0.029 4.201 4.170 0.002 0.000 0.292 86 I C 0.988 177.089 176.117 -0.025 0.000 1.075 86 I CA -0.533 60.746 61.300 -0.036 0.000 1.333 86 I CB 0.803 38.870 38.000 0.112 0.000 1.415 86 I HN 0.481 nan 8.210 nan 0.000 0.502 87 L N 7.901 129.054 121.223 -0.116 0.000 1.994 87 L HA -0.041 4.300 4.340 0.002 0.000 0.208 87 L C 0.521 177.478 176.870 0.146 0.000 1.071 87 L CA 1.636 56.458 54.840 -0.030 0.000 0.745 87 L CB -0.481 41.512 42.059 -0.110 0.000 0.892 87 L HN 0.661 nan 8.230 nan 0.000 0.431 88 W N -0.975 120.341 121.300 0.027 0.000 3.146 88 W HA 0.545 5.206 4.660 0.002 0.000 0.319 88 W C -1.410 175.133 176.519 0.041 0.000 1.258 88 W CA -1.018 56.348 57.345 0.035 0.000 1.189 88 W CB 0.770 30.246 29.460 0.027 0.000 1.412 88 W HN 0.132 nan 8.180 nan 0.000 0.567 89 Q N 1.345 121.415 119.800 0.450 0.000 2.345 89 Q HA 0.460 4.801 4.340 0.002 0.000 0.275 89 Q C -2.143 173.982 176.000 0.209 0.000 1.063 89 Q CA -0.708 55.204 55.803 0.182 0.000 0.819 89 Q CB 3.247 31.979 28.738 -0.010 0.000 1.356 89 Q HN 0.366 nan 8.270 nan 0.000 0.418 90 D N 1.613 122.073 120.400 0.101 0.000 2.414 90 D HA 0.262 4.903 4.640 0.002 0.000 0.232 90 D C -1.210 175.031 176.300 -0.099 0.000 1.070 90 D CA -0.399 53.628 54.000 0.045 0.000 0.839 90 D CB 1.082 41.957 40.800 0.125 0.000 1.079 90 D HN 0.391 nan 8.370 nan 0.000 0.521 91 K N 4.869 125.216 120.400 -0.087 0.000 2.484 91 K HA 0.343 4.664 4.320 0.002 0.000 0.226 91 K C -2.358 174.186 176.600 -0.093 0.000 1.031 91 K CA -1.659 54.562 56.287 -0.109 0.000 1.026 91 K CB 1.350 33.801 32.500 -0.081 0.000 1.412 91 K HN 0.341 nan 8.250 nan 0.000 0.492 92 P HA -0.023 nan 4.420 nan 0.000 0.267 92 P C -0.850 176.382 177.300 -0.113 0.000 1.200 92 P CA -0.035 63.003 63.100 -0.104 0.000 0.772 92 P CB 0.571 32.200 31.700 -0.117 0.000 0.855 93 K N 2.814 123.170 120.400 -0.073 0.000 2.281 93 K HA 0.285 4.606 4.320 0.002 0.000 0.272 93 K C -0.111 176.471 176.600 -0.030 0.000 1.048 93 K CA -0.341 55.914 56.287 -0.052 0.000 0.898 93 K CB 0.856 33.341 32.500 -0.025 0.000 1.128 93 K HN 0.444 nan 8.250 nan 0.000 0.460 94 Q N 1.379 121.167 119.800 -0.020 0.000 2.387 94 Q HA 0.223 4.564 4.340 0.002 0.000 0.273 94 Q C -0.654 175.443 176.000 0.162 0.000 1.089 94 Q CA -1.218 54.629 55.803 0.073 0.000 0.824 94 Q CB 1.684 30.485 28.738 0.105 0.000 1.367 94 Q HN 0.372 nan 8.270 nan 0.000 0.443 95 N N 3.234 122.022 118.700 0.146 0.000 2.414 95 N HA -0.009 4.732 4.740 0.002 0.000 0.268 95 N C -1.660 173.952 175.510 0.171 0.000 1.286 95 N CA -1.037 52.086 53.050 0.122 0.000 0.896 95 N CB 0.771 39.304 38.487 0.077 0.000 1.093 95 N HN 0.390 nan 8.380 nan 0.000 0.480 96 P HA -0.106 nan 4.420 nan 0.000 0.228 96 P C 0.628 177.930 177.300 0.003 0.000 1.151 96 P CA 0.664 63.840 63.100 0.126 0.000 0.770 96 P CB 0.145 31.912 31.700 0.111 0.000 0.786 97 A N 0.650 123.477 122.820 0.011 0.000 2.067 97 A HA 0.051 4.372 4.320 0.002 0.000 0.219 97 A C 2.429 179.977 177.584 -0.060 0.000 1.158 97 A CA 1.411 53.435 52.037 -0.021 0.000 0.661 97 A CB -1.202 17.794 19.000 -0.006 0.000 0.801 97 A HN 0.241 nan 8.150 nan 0.000 0.452 98 A N 0.167 122.946 122.820 -0.068 0.000 1.978 98 A HA -0.182 4.139 4.320 0.002 0.000 0.220 98 A C 2.165 179.625 177.584 -0.207 0.000 1.170 98 A CA 1.583 53.558 52.037 -0.103 0.000 0.636 98 A CB -0.432 18.548 19.000 -0.033 0.000 0.810 98 A HN 0.553 nan 8.150 nan 0.000 0.448 99 R N -0.495 119.807 120.500 -0.330 0.000 2.105 99 R HA -0.116 4.225 4.340 0.002 0.000 0.239 99 R C 2.358 178.591 176.300 -0.113 0.000 1.135 99 R CA 1.287 57.205 56.100 -0.303 0.000 0.967 99 R CB -0.450 29.665 30.300 -0.309 0.000 0.861 99 R HN 0.520 nan 8.270 nan 0.000 0.442 100 A N 0.583 123.358 122.820 -0.075 0.000 2.015 100 A HA -0.081 4.240 4.320 0.002 0.000 0.219 100 A C 1.838 179.424 177.584 0.003 0.000 1.163 100 A CA 1.417 53.446 52.037 -0.014 0.000 0.646 100 A CB -0.136 18.855 19.000 -0.014 0.000 0.806 100 A HN 0.241 nan 8.150 nan 0.000 0.448 101 V N -3.944 115.922 119.914 -0.080 0.000 3.249 101 V HA 0.677 4.799 4.120 0.002 0.000 0.338 101 V C 0.524 176.545 176.094 -0.121 0.000 1.363 101 V CA -0.134 62.055 62.300 -0.184 0.000 1.205 101 V CB -0.771 30.922 31.823 -0.216 0.000 1.164 101 V HN 0.545 nan 8.190 nan 0.000 0.458 102 A N 0.266 123.078 122.820 -0.014 0.000 2.273 102 A HA 0.506 4.827 4.320 0.002 0.000 0.320 102 A C 1.346 178.960 177.584 0.050 0.000 1.358 102 A CA 0.173 52.204 52.037 -0.009 0.000 0.910 102 A CB 0.324 19.307 19.000 -0.028 0.000 1.159 102 A HN 0.946 nan 8.150 nan 0.000 0.526 103 C N 0.778 120.113 119.300 0.059 0.000 2.398 103 C HA -0.133 4.328 4.460 0.002 0.000 0.276 103 C C 1.205 176.093 174.990 -0.170 0.000 1.222 103 C CA 1.198 60.228 59.018 0.019 0.000 1.746 103 C CB -1.618 26.088 27.740 -0.057 0.000 2.039 103 C HN 0.754 nan 8.230 nan 0.000 0.470 104 C N 1.942 121.150 119.300 -0.154 0.000 2.987 104 C HA 0.596 5.057 4.460 0.002 0.000 0.262 104 C C -0.429 174.602 174.990 0.068 0.000 1.531 104 C CA -0.315 58.638 59.018 -0.108 0.000 1.571 104 C CB -2.320 25.302 27.740 -0.198 0.000 2.381 104 C HN 0.847 nan 8.230 nan 0.000 0.519 105 D N 0.476 120.950 120.400 0.124 0.000 10.788 105 D HA -0.161 4.480 4.640 0.002 0.000 0.346 105 D C -0.214 176.203 176.300 0.196 0.000 3.133 105 D CA 0.276 54.458 54.000 0.304 0.000 2.671 105 D CB 0.077 41.064 40.800 0.312 0.000 1.209 105 D HN 0.477 nan 8.370 nan 0.000 0.941 106 L N 1.456 122.804 121.223 0.208 0.000 2.672 106 L HA 0.250 4.591 4.340 0.002 0.000 0.238 106 L C 0.975 177.941 176.870 0.159 0.000 1.392 106 L CA -0.688 54.243 54.840 0.153 0.000 1.238 106 L CB -1.177 40.973 42.059 0.152 0.000 1.548 106 L HN 0.321 nan 8.230 nan 0.000 0.423 107 V N -2.638 117.366 119.914 0.150 0.000 3.262 107 V HA 0.534 4.655 4.120 0.002 0.000 0.313 107 V C -0.022 176.171 176.094 0.164 0.000 1.070 107 V CA -0.689 61.703 62.300 0.153 0.000 1.049 107 V CB 1.918 33.862 31.823 0.201 0.000 1.157 107 V HN 0.547 nan 8.190 nan 0.000 0.454 108 N N 0.385 119.204 118.700 0.200 0.000 2.537 108 N HA 0.338 5.079 4.740 0.002 0.000 0.281 108 N C 0.072 175.777 175.510 0.326 0.000 1.097 108 N CA -0.579 52.606 53.050 0.226 0.000 0.964 108 N CB 2.358 40.984 38.487 0.231 0.000 1.588 108 N HN 0.704 nan 8.380 nan 0.000 0.511 109 R N 1.383 122.020 120.500 0.228 0.000 2.339 109 R HA 0.210 4.551 4.340 0.002 0.000 0.199 109 R C 0.915 177.363 176.300 0.246 0.000 1.018 109 R CA 0.851 57.133 56.100 0.303 0.000 1.036 109 R CB -0.051 30.273 30.300 0.040 0.000 0.899 109 R HN 0.732 nan 8.270 nan 0.000 0.473 110 G N -0.977 107.660 108.800 -0.272 0.000 2.361 110 G HA2 -0.003 3.958 3.960 0.002 0.000 0.331 110 G HA3 -0.003 3.958 3.960 0.002 0.000 0.331 110 G C -1.447 173.299 174.900 -0.256 0.000 1.324 110 G CA -1.131 43.591 45.100 -0.631 0.000 0.984 110 G HN -0.007 nan 8.290 nan 0.000 0.586 111 L N 0.088 121.263 121.223 -0.079 0.000 2.358 111 L HA 0.863 5.204 4.340 0.002 0.000 0.268 111 L C 0.873 177.847 176.870 0.173 0.000 1.032 111 L CA -0.618 54.265 54.840 0.072 0.000 0.805 111 L CB 1.721 43.854 42.059 0.123 0.000 1.253 111 L HN 1.148 nan 8.230 nan 0.000 0.452 112 A N 0.677 123.593 122.820 0.160 0.000 2.387 112 A HA 0.763 5.084 4.320 0.002 0.000 0.303 112 A C -1.907 175.800 177.584 0.205 0.000 1.145 112 A CA -0.379 51.776 52.037 0.196 0.000 0.801 112 A CB 1.628 20.730 19.000 0.170 0.000 1.342 112 A HN 0.601 nan 8.150 nan 0.000 0.440 113 Y N -1.055 119.279 120.300 0.057 0.000 2.504 113 Y HA 0.555 5.106 4.550 0.002 0.000 0.344 113 Y C -1.909 174.069 175.900 0.130 0.000 1.023 113 Y CA -1.023 57.100 58.100 0.039 0.000 1.020 113 Y CB 1.709 40.156 38.460 -0.020 0.000 1.282 113 Y HN 0.830 nan 8.280 nan 0.000 0.454 114 W N 9.910 130.774 121.300 -0.727 0.000 2.619 114 W HA 0.505 5.166 4.660 0.002 0.000 0.327 114 W C -2.321 173.695 176.519 -0.838 0.000 1.027 114 W CA -2.761 54.257 57.345 -0.546 0.000 1.233 114 W CB 2.015 31.313 29.460 -0.271 0.000 1.370 114 W HN 0.432 nan 8.180 nan 0.000 0.453 115 P HA -0.005 nan 4.420 nan 0.000 0.217 115 P C 0.373 177.133 177.300 -0.900 0.000 1.148 115 P CA 2.510 65.120 63.100 -0.817 0.000 0.828 115 P CB 0.104 31.496 31.700 -0.513 0.000 0.783 116 G N -0.305 107.437 108.800 -1.763 0.000 2.719 116 G HA2 -0.119 3.842 3.960 0.002 0.000 0.686 116 G HA3 -0.119 3.842 3.960 0.002 0.000 0.686 116 G C 0.122 174.536 174.900 -0.810 0.000 1.201 116 G CA -0.040 44.229 45.100 -1.385 0.000 0.768 116 G HN 0.269 nan 8.290 nan 0.000 0.629 117 D N 0.837 121.028 120.400 -0.347 0.000 2.527 117 D HA 0.318 4.959 4.640 0.002 0.000 0.249 117 D C 1.672 177.949 176.300 -0.038 0.000 1.029 117 D CA 1.577 55.523 54.000 -0.091 0.000 0.951 117 D CB 0.201 41.079 40.800 0.130 0.000 1.093 117 D HN 1.641 nan 8.370 nan 0.000 0.464 118 G N -0.085 108.729 108.800 0.024 0.000 4.286 118 G HA2 -0.094 3.867 3.960 0.002 0.000 0.204 118 G HA3 -0.094 3.867 3.960 0.002 0.000 0.204 118 G C 1.309 176.235 174.900 0.043 0.000 1.218 118 G CA 0.046 45.157 45.100 0.019 0.000 1.010 118 G HN 0.080 nan 8.290 nan 0.000 0.384 119 K N 0.835 121.275 120.400 0.067 0.000 2.097 119 K HA 0.060 4.382 4.320 0.002 0.000 0.205 119 K C 0.180 176.834 176.600 0.090 0.000 1.050 119 K CA 1.147 57.475 56.287 0.068 0.000 0.938 119 K CB -0.304 32.237 32.500 0.068 0.000 0.718 119 K HN 0.371 nan 8.250 nan 0.000 0.442 120 T N 3.544 118.188 114.554 0.150 0.000 2.824 120 T HA 0.326 4.678 4.350 0.002 0.000 0.280 120 T C -2.432 172.386 174.700 0.198 0.000 0.995 120 T CA -1.495 60.728 62.100 0.204 0.000 1.009 120 T CB 2.165 71.222 68.868 0.315 0.000 0.955 120 T HN 0.132 nan 8.240 nan 0.000 0.452 121 P HA 0.396 nan 4.420 nan 0.000 0.277 121 P C -0.713 176.643 177.300 0.093 0.000 1.271 121 P CA -0.625 62.523 63.100 0.080 0.000 0.795 121 P CB 0.538 32.270 31.700 0.053 0.000 1.101 122 A N 1.100 123.916 122.820 -0.006 0.000 2.511 122 A HA 0.355 4.676 4.320 0.002 0.000 0.242 122 A C 0.147 177.737 177.584 0.009 0.000 1.069 122 A CA 0.136 52.116 52.037 -0.095 0.000 0.763 122 A CB -0.815 18.170 19.000 -0.024 0.000 1.001 122 A HN 0.470 nan 8.150 nan 0.000 0.498 123 L N 2.603 123.817 121.223 -0.016 0.000 2.354 123 L HA 0.502 4.843 4.340 0.002 0.000 0.269 123 L C -0.565 176.288 176.870 -0.028 0.000 1.005 123 L CA -0.800 54.043 54.840 0.005 0.000 0.819 123 L CB 1.768 43.857 42.059 0.050 0.000 1.311 123 L HN 0.481 nan 8.230 nan 0.000 0.423 124 I N 3.490 124.048 120.570 -0.019 0.000 2.339 124 I HA 0.383 4.554 4.170 0.002 0.000 0.290 124 I C -0.321 175.762 176.117 -0.057 0.000 0.994 124 I CA -0.302 61.005 61.300 0.011 0.000 1.191 124 I CB 1.597 39.638 38.000 0.067 0.000 1.343 124 I HN 0.405 nan 8.210 nan 0.000 0.458 125 L N 7.889 129.092 121.223 -0.035 0.000 2.317 125 L HA 0.521 4.862 4.340 0.002 0.000 0.281 125 L C 0.059 176.906 176.870 -0.038 0.000 1.024 125 L CA -0.441 54.339 54.840 -0.099 0.000 0.810 125 L CB 1.231 43.254 42.059 -0.059 0.000 1.240 125 L HN 0.565 nan 8.230 nan 0.000 0.427 126 K N 0.320 120.673 120.400 -0.079 0.000 2.512 126 K HA 0.815 5.136 4.320 0.002 0.000 0.263 126 K C -1.075 175.505 176.600 -0.033 0.000 0.966 126 K CA -0.817 55.454 56.287 -0.026 0.000 0.851 126 K CB 2.100 34.598 32.500 -0.004 0.000 1.395 126 K HN 0.496 nan 8.250 nan 0.000 0.440 127 T N -1.083 113.475 114.554 0.007 0.000 2.912 127 T HA 0.413 4.764 4.350 0.002 0.000 0.288 127 T C -0.553 174.168 174.700 0.036 0.000 1.030 127 T CA -0.867 61.245 62.100 0.020 0.000 1.020 127 T CB 1.597 70.493 68.868 0.046 0.000 1.056 127 T HN 0.605 nan 8.240 nan 0.000 0.480 128 Q N 1.249 121.075 119.800 0.043 0.000 2.377 128 Q HA 0.383 4.724 4.340 0.002 0.000 0.271 128 Q C 0.734 176.803 176.000 0.115 0.000 1.077 128 Q CA -1.039 54.805 55.803 0.069 0.000 0.820 128 Q CB 2.618 31.381 28.738 0.041 0.000 1.347 128 Q HN 0.522 nan 8.270 nan 0.000 0.444 129 L N 2.273 123.612 121.223 0.194 0.000 2.129 129 L HA -0.198 4.143 4.340 0.002 0.000 0.212 129 L C 1.212 178.173 176.870 0.151 0.000 1.087 129 L CA 2.359 57.322 54.840 0.205 0.000 0.757 129 L CB -0.326 41.949 42.059 0.360 0.000 0.896 129 L HN 0.893 nan 8.230 nan 0.000 0.434 130 D N -1.444 119.063 120.400 0.179 0.000 2.336 130 D HA 0.061 4.702 4.640 0.002 0.000 0.229 130 D C 1.412 177.761 176.300 0.082 0.000 1.061 130 D CA 0.889 54.963 54.000 0.125 0.000 0.875 130 D CB -0.034 40.853 40.800 0.146 0.000 0.904 130 D HN 0.430 nan 8.370 nan 0.000 0.525 131 G N -0.420 108.426 108.800 0.076 0.000 2.195 131 G HA2 -0.248 3.713 3.960 0.002 0.000 0.224 131 G HA3 -0.248 3.713 3.960 0.002 0.000 0.224 131 G C 0.072 175.006 174.900 0.058 0.000 0.990 131 G CA -0.225 44.916 45.100 0.068 0.000 0.639 131 G HN 0.402 nan 8.290 nan 0.000 0.514 132 N N 0.093 118.819 118.700 0.044 0.000 2.524 132 N HA 0.532 5.273 4.740 0.002 0.000 0.283 132 N C -0.252 175.257 175.510 -0.002 0.000 1.142 132 N CA 0.082 53.144 53.050 0.021 0.000 0.984 132 N CB 2.032 40.526 38.487 0.012 0.000 1.155 132 N HN 0.123 nan 8.380 nan 0.000 0.467 133 V N 0.846 120.744 119.914 -0.026 0.000 2.487 133 V HA 0.698 4.819 4.120 0.002 0.000 0.298 133 V C -0.140 175.880 176.094 -0.124 0.000 1.028 133 V CA -0.800 61.462 62.300 -0.064 0.000 0.860 133 V CB 1.249 33.016 31.823 -0.094 0.000 0.991 133 V HN 0.792 nan 8.190 nan 0.000 0.427 134 A N 3.661 126.323 122.820 -0.264 0.000 2.401 134 A HA 0.984 5.305 4.320 0.002 0.000 0.310 134 A C -0.350 176.793 177.584 -0.735 0.000 1.075 134 A CA -0.459 51.296 52.037 -0.469 0.000 0.746 134 A CB 1.867 20.707 19.000 -0.266 0.000 1.277 134 A HN 1.367 nan 8.150 nan 0.000 0.425 135 A N 1.519 123.659 122.820 -1.133 0.000 2.304 135 A HA 0.680 5.001 4.320 0.002 0.000 0.314 135 A C -1.103 176.125 177.584 -0.594 0.000 1.187 135 A CA -0.285 51.144 52.037 -1.013 0.000 0.810 135 A CB 0.200 18.173 19.000 -1.712 0.000 1.183 135 A HN 0.677 nan 8.150 nan 0.000 0.487 136 L N 1.907 122.916 121.223 -0.357 0.000 2.334 136 L HA 0.407 4.748 4.340 0.002 0.000 0.273 136 L C 0.599 177.331 176.870 -0.231 0.000 1.013 136 L CA -0.589 54.078 54.840 -0.290 0.000 0.816 136 L CB 1.339 43.252 42.059 -0.243 0.000 1.278 136 L HN 0.777 nan 8.230 nan 0.000 0.431 137 N N 1.467 120.005 118.700 -0.268 0.000 2.427 137 N HA 0.035 4.776 4.740 0.002 0.000 0.269 137 N C 0.873 176.298 175.510 -0.142 0.000 1.235 137 N CA 0.490 53.433 53.050 -0.179 0.000 0.934 137 N CB 1.461 39.832 38.487 -0.193 0.000 1.121 137 N HN 0.783 nan 8.380 nan 0.000 0.480 138 A N 3.883 126.732 122.820 0.048 0.000 2.032 138 A HA -0.189 4.132 4.320 0.002 0.000 0.221 138 A C 1.875 179.735 177.584 0.460 0.000 1.165 138 A CA 1.618 53.818 52.037 0.272 0.000 0.645 138 A CB -0.217 18.957 19.000 0.290 0.000 0.807 138 A HN 0.869 nan 8.150 nan 0.000 0.453 139 E N -1.531 118.803 120.200 0.224 0.000 2.251 139 E HA -0.063 4.288 4.350 0.002 0.000 0.194 139 E C 1.938 178.605 176.600 0.113 0.000 0.964 139 E CA 1.078 57.634 56.400 0.260 0.000 0.868 139 E CB 0.248 30.037 29.700 0.148 0.000 0.828 139 E HN 0.724 nan 8.360 nan 0.000 0.481 140 T N -4.143 110.284 114.554 -0.211 0.000 3.000 140 T HA 0.275 4.626 4.350 0.002 0.000 0.248 140 T C 1.510 175.605 174.700 -1.007 0.000 1.034 140 T CA 0.684 62.559 62.100 -0.376 0.000 1.060 140 T CB 0.826 69.566 68.868 -0.213 0.000 0.983 140 T HN 0.233 nan 8.240 nan 0.000 0.482 141 G N 2.334 110.262 108.800 -1.455 0.000 2.176 141 G HA2 -0.248 3.713 3.960 0.002 0.000 0.253 141 G HA3 -0.248 3.713 3.960 0.002 0.000 0.253 141 G C -0.135 174.266 174.900 -0.833 0.000 0.979 141 G CA 0.232 44.127 45.100 -2.009 0.000 0.641 141 G HN 1.024 nan 8.290 nan 0.000 0.530 142 E N 0.651 120.542 120.200 -0.515 0.000 2.373 142 E HA 0.505 4.856 4.350 0.002 0.000 0.263 142 E C -0.352 176.088 176.600 -0.268 0.000 1.073 142 E CA -0.215 56.005 56.400 -0.299 0.000 0.894 142 E CB 0.631 30.211 29.700 -0.199 0.000 1.008 142 E HN 0.061 nan 8.360 nan 0.000 0.420 143 T N 2.241 116.674 114.554 -0.201 0.000 2.779 143 T HA 0.083 4.434 4.350 0.002 0.000 0.296 143 T C 1.063 175.669 174.700 -0.157 0.000 0.938 143 T CA -0.538 61.445 62.100 -0.195 0.000 1.119 143 T CB 1.087 69.866 68.868 -0.149 0.000 0.891 143 T HN 0.389 nan 8.240 nan 0.000 0.526 144 V N 3.263 123.054 119.914 -0.205 0.000 2.500 144 V HA 0.186 4.307 4.120 0.002 0.000 0.243 144 V C 0.569 176.679 176.094 0.028 0.000 1.039 144 V CA 0.809 63.047 62.300 -0.104 0.000 1.053 144 V CB -0.143 31.607 31.823 -0.121 0.000 0.695 144 V HN 0.928 nan 8.190 nan 0.000 0.463 145 W N -0.659 120.582 121.300 -0.098 0.000 3.146 145 W HA 0.696 5.357 4.660 0.002 0.000 0.319 145 W C -1.311 175.139 176.519 -0.116 0.000 1.258 145 W CA -1.060 56.223 57.345 -0.103 0.000 1.189 145 W CB 1.660 31.051 29.460 -0.116 0.000 1.412 145 W HN -0.114 nan 8.180 nan 0.000 0.567 146 K N 2.044 122.645 120.400 0.335 0.000 2.553 146 K HA 0.539 4.860 4.320 0.002 0.000 0.250 146 K C -1.602 175.115 176.600 0.195 0.000 0.953 146 K CA -0.477 55.922 56.287 0.187 0.000 0.800 146 K CB 2.576 35.088 32.500 0.020 0.000 1.243 146 K HN 0.595 nan 8.250 nan 0.000 0.435 147 V N -0.339 119.672 119.914 0.162 0.000 3.040 147 V HA 0.571 4.692 4.120 0.002 0.000 0.312 147 V C -0.866 175.232 176.094 0.008 0.000 1.115 147 V CA -0.978 61.344 62.300 0.036 0.000 0.998 147 V CB 1.845 33.617 31.823 -0.084 0.000 1.042 147 V HN 0.824 nan 8.190 nan 0.000 0.433 148 E N 1.670 121.887 120.200 0.028 0.000 2.194 148 E HA 0.295 4.646 4.350 0.002 0.000 0.284 148 E C 0.007 176.668 176.600 0.102 0.000 1.035 148 E CA 0.101 56.534 56.400 0.055 0.000 0.836 148 E CB 1.389 31.122 29.700 0.055 0.000 1.070 148 E HN 0.834 nan 8.360 nan 0.000 0.401 149 N N 1.348 120.121 118.700 0.122 0.000 2.564 149 N HA 0.016 4.757 4.740 0.002 0.000 0.202 149 N C -0.507 175.151 175.510 0.247 0.000 1.052 149 N CA 0.200 53.382 53.050 0.220 0.000 0.872 149 N CB 0.811 39.414 38.487 0.195 0.000 1.303 149 N HN 0.162 nan 8.380 nan 0.000 0.440 150 S N -0.237 115.564 115.700 0.169 0.000 2.526 150 S HA 0.272 4.743 4.470 0.002 0.000 0.293 150 S C -1.751 172.918 174.600 0.115 0.000 1.092 150 S CA -0.712 57.593 58.200 0.174 0.000 0.980 150 S CB 1.854 65.121 63.200 0.112 0.000 1.048 150 S HN 0.271 nan 8.310 nan 0.000 0.483 151 D N 1.617 122.082 120.400 0.108 0.000 2.392 151 D HA 0.297 4.938 4.640 0.002 0.000 0.228 151 D C 1.260 177.584 176.300 0.041 0.000 1.074 151 D CA -0.835 53.204 54.000 0.065 0.000 0.838 151 D CB 0.473 41.306 40.800 0.055 0.000 1.067 151 D HN 0.515 nan 8.370 nan 0.000 0.511 152 I N 1.113 121.698 120.570 0.024 0.000 2.454 152 I HA -0.125 4.046 4.170 0.002 0.000 0.254 152 I C 1.501 177.603 176.117 -0.026 0.000 1.156 152 I CA 0.672 61.969 61.300 -0.005 0.000 1.433 152 I CB -0.076 37.921 38.000 -0.006 0.000 1.082 152 I HN 0.165 nan 8.210 nan 0.000 0.432 153 K N 0.920 121.311 120.400 -0.015 0.000 2.360 153 K HA -0.015 4.307 4.320 0.002 0.000 0.201 153 K C 1.510 178.085 176.600 -0.042 0.000 1.046 153 K CA 1.064 57.334 56.287 -0.029 0.000 0.940 153 K CB 0.096 32.586 32.500 -0.016 0.000 0.748 153 K HN 0.319 nan 8.250 nan 0.000 0.465 154 V N -0.863 119.036 119.914 -0.024 0.000 3.578 154 V HA 0.171 4.292 4.120 0.002 0.000 0.290 154 V C 1.035 177.109 176.094 -0.034 0.000 1.376 154 V CA 0.640 62.928 62.300 -0.020 0.000 1.083 154 V CB 0.694 32.532 31.823 0.026 0.000 0.911 154 V HN 0.538 nan 8.190 nan 0.000 0.433 155 G N 0.340 109.101 108.800 -0.065 0.000 2.194 155 G HA2 -0.247 3.714 3.960 0.002 0.000 0.236 155 G HA3 -0.247 3.714 3.960 0.002 0.000 0.236 155 G C 0.483 175.346 174.900 -0.062 0.000 0.987 155 G CA 0.319 45.351 45.100 -0.113 0.000 0.635 155 G HN 0.506 nan 8.290 nan 0.000 0.520 156 S N 1.558 117.260 115.700 0.004 0.000 2.474 156 S HA 0.645 5.117 4.470 0.002 0.000 0.276 156 S C 0.757 175.370 174.600 0.021 0.000 1.227 156 S CA 1.014 59.236 58.200 0.036 0.000 1.050 156 S CB 0.530 63.798 63.200 0.113 0.000 0.939 156 S HN 1.211 nan 8.310 nan 0.000 0.490 157 T N 2.844 117.400 114.554 0.004 0.000 2.724 157 T HA 0.731 5.082 4.350 0.002 0.000 0.274 157 T C -0.707 174.005 174.700 0.020 0.000 0.984 157 T CA -0.956 61.151 62.100 0.011 0.000 1.024 157 T CB 0.744 69.606 68.868 -0.011 0.000 1.320 157 T HN 0.478 nan 8.240 nan 0.000 0.555 158 L N 0.899 122.145 121.223 0.039 0.000 2.436 158 L HA 0.566 4.907 4.340 0.002 0.000 0.268 158 L C 0.461 177.372 176.870 0.069 0.000 0.974 158 L CA -0.677 54.193 54.840 0.050 0.000 0.826 158 L CB 2.671 44.763 42.059 0.054 0.000 1.291 158 L HN 1.178 nan 8.230 nan 0.000 0.406 159 T N -1.062 113.537 114.554 0.076 0.000 3.028 159 T HA 0.261 4.612 4.350 0.002 0.000 0.262 159 T C 0.620 175.380 174.700 0.100 0.000 0.916 159 T CA -0.087 62.071 62.100 0.097 0.000 0.873 159 T CB 0.549 69.468 68.868 0.086 0.000 1.232 159 T HN 0.268 nan 8.240 nan 0.000 0.529 160 I N 2.595 123.220 120.570 0.091 0.000 2.938 160 I HA 0.517 4.688 4.170 0.002 0.000 0.285 160 I C 0.511 176.667 176.117 0.064 0.000 1.182 160 I CA -0.600 60.726 61.300 0.043 0.000 1.388 160 I CB 0.928 38.955 38.000 0.045 0.000 1.390 160 I HN 0.418 nan 8.210 nan 0.000 0.600 161 A N 7.423 130.286 122.820 0.072 0.000 2.304 161 A HA 0.649 4.970 4.320 0.002 0.000 0.301 161 A C -2.474 175.257 177.584 0.246 0.000 1.132 161 A CA -1.433 50.700 52.037 0.161 0.000 0.819 161 A CB 0.381 19.536 19.000 0.258 0.000 1.094 161 A HN 0.478 nan 8.150 nan 0.000 0.492 162 P HA 0.312 nan 4.420 nan 0.000 0.273 162 P C -1.325 176.174 177.300 0.331 0.000 1.250 162 P CA 0.226 63.449 63.100 0.206 0.000 0.793 162 P CB 0.259 32.032 31.700 0.122 0.000 1.011 163 Y N -0.118 120.193 120.300 0.018 0.000 2.361 163 Y HA 0.394 4.945 4.550 0.002 0.000 0.328 163 Y C -1.191 174.695 175.900 -0.023 0.000 1.044 163 Y CA -0.854 57.249 58.100 0.005 0.000 1.085 163 Y CB 1.339 39.653 38.460 -0.243 0.000 1.194 163 Y HN -0.024 nan 8.280 nan 0.000 0.438 164 V N 6.656 126.474 119.914 -0.160 0.000 2.370 164 V HA 0.554 4.675 4.120 0.002 0.000 0.279 164 V C -0.685 175.333 176.094 -0.127 0.000 1.029 164 V CA -0.684 61.566 62.300 -0.083 0.000 0.870 164 V CB 1.227 33.084 31.823 0.057 0.000 0.984 164 V HN 0.529 nan 8.190 nan 0.000 0.451 165 V N 5.838 125.661 119.914 -0.153 0.000 2.531 165 V HA 0.506 4.627 4.120 0.002 0.000 0.301 165 V C 0.497 176.503 176.094 -0.146 0.000 1.034 165 V CA -0.765 61.352 62.300 -0.305 0.000 0.865 165 V CB 1.280 32.749 31.823 -0.591 0.000 0.995 165 V HN 0.974 nan 8.190 nan 0.000 0.424 166 K N 2.606 122.974 120.400 -0.052 0.000 1.692 166 K HA -0.270 4.051 4.320 0.002 0.000 0.132 166 K C -0.168 176.524 176.600 0.153 0.000 1.028 166 K CA 2.112 58.434 56.287 0.060 0.000 0.304 166 K CB -0.578 31.930 32.500 0.014 0.000 0.686 166 K HN 0.774 nan 8.250 nan 0.000 0.815 167 D N 2.015 122.462 120.400 0.079 0.000 2.772 167 D HA 0.274 4.915 4.640 0.002 0.000 0.272 167 D C -0.963 175.244 176.300 -0.156 0.000 1.314 167 D CA 0.165 54.176 54.000 0.018 0.000 0.835 167 D CB 0.399 41.236 40.800 0.062 0.000 1.080 167 D HN 0.133 nan 8.370 nan 0.000 0.482 168 K N -0.512 119.809 120.400 -0.133 0.000 2.482 168 K HA 0.669 4.990 4.320 0.002 0.000 0.257 168 K C -1.036 175.483 176.600 -0.135 0.000 0.969 168 K CA -1.041 55.150 56.287 -0.159 0.000 0.842 168 K CB 3.016 35.427 32.500 -0.149 0.000 1.359 168 K HN -0.248 nan 8.250 nan 0.000 0.441 169 V N 2.684 122.538 119.914 -0.100 0.000 2.459 169 V HA 0.389 4.510 4.120 0.002 0.000 0.295 169 V C -0.418 175.627 176.094 -0.081 0.000 1.029 169 V CA -0.965 61.316 62.300 -0.032 0.000 0.874 169 V CB 1.481 33.358 31.823 0.090 0.000 0.985 169 V HN 0.579 nan 8.190 nan 0.000 0.438 170 I N 5.734 126.227 120.570 -0.128 0.000 2.321 170 I HA 0.437 4.608 4.170 0.002 0.000 0.291 170 I C -0.397 175.663 176.117 -0.095 0.000 0.998 170 I CA -0.443 60.709 61.300 -0.247 0.000 1.227 170 I CB 1.395 39.116 38.000 -0.465 0.000 1.368 170 I HN 0.337 nan 8.210 nan 0.000 0.466 171 I N 5.430 125.980 120.570 -0.033 0.000 2.378 171 I HA 0.415 4.586 4.170 0.002 0.000 0.291 171 I C 0.978 177.102 176.117 0.012 0.000 0.992 171 I CA -0.188 61.151 61.300 0.066 0.000 1.154 171 I CB 1.188 39.288 38.000 0.167 0.000 1.315 171 I HN 0.604 nan 8.210 nan 0.000 0.448 172 G N 4.792 113.629 108.800 0.061 0.000 2.580 172 G HA2 0.544 4.505 3.960 0.002 0.000 0.225 172 G HA3 0.544 4.505 3.960 0.002 0.000 0.225 172 G C -0.358 174.457 174.900 -0.141 0.000 1.521 172 G CA 0.012 45.090 45.100 -0.037 0.000 1.068 172 G HN 0.717 nan 8.290 nan 0.000 0.564 173 S N -2.966 112.667 115.700 -0.111 0.000 2.567 173 S HA 0.691 5.162 4.470 0.002 0.000 0.270 173 S C -1.062 173.552 174.600 0.023 0.000 1.152 173 S CA -0.661 57.439 58.200 -0.167 0.000 0.835 173 S CB 1.710 64.596 63.200 -0.523 0.000 1.115 173 S HN 0.824 nan 8.310 nan 0.000 0.459 174 S N -0.551 115.155 115.700 0.010 0.000 2.546 174 S HA 0.916 5.387 4.470 0.002 0.000 0.274 174 S C 0.453 175.056 174.600 0.004 0.000 1.121 174 S CA -0.205 58.007 58.200 0.021 0.000 0.887 174 S CB 1.609 64.776 63.200 -0.055 0.000 1.094 174 S HN 2.161 nan 8.310 nan 0.000 0.474 175 G N 0.191 108.994 108.800 0.006 0.000 2.870 175 G HA2 0.062 4.023 3.960 0.002 0.000 0.216 175 G HA3 0.062 4.023 3.960 0.002 0.000 0.216 175 G C 0.860 175.817 174.900 0.096 0.000 0.973 175 G CA 0.408 45.521 45.100 0.022 0.000 0.807 175 G HN 0.962 nan 8.290 nan 0.000 0.573 176 A N 0.621 123.538 122.820 0.163 0.000 1.997 176 A HA 0.014 4.335 4.320 0.002 0.000 0.221 176 A C 1.849 179.611 177.584 0.297 0.000 1.172 176 A CA 2.394 54.586 52.037 0.258 0.000 0.645 176 A CB -0.258 18.929 19.000 0.311 0.000 0.813 176 A HN 0.402 nan 8.150 nan 0.000 0.454 177 E N -1.277 119.068 120.200 0.242 0.000 2.472 177 E HA 0.030 4.381 4.350 0.002 0.000 0.200 177 E C 0.216 176.940 176.600 0.207 0.000 1.046 177 E CA 0.511 57.062 56.400 0.252 0.000 0.871 177 E CB -0.039 29.804 29.700 0.237 0.000 0.806 177 E HN 0.526 nan 8.360 nan 0.000 0.533 178 L N -1.320 119.981 121.223 0.131 0.000 3.288 178 L HA 0.361 4.702 4.340 0.002 0.000 0.293 178 L C 0.866 177.876 176.870 0.233 0.000 1.294 178 L CA 0.051 54.927 54.840 0.061 0.000 1.006 178 L CB 0.766 42.690 42.059 -0.225 0.000 1.407 178 L HN 0.037 nan 8.230 nan 0.000 0.592 179 G N 0.171 109.198 108.800 0.378 0.000 2.305 179 G HA2 -0.245 3.716 3.960 0.002 0.000 0.287 179 G HA3 -0.245 3.716 3.960 0.002 0.000 0.287 179 G C 0.166 175.168 174.900 0.169 0.000 1.036 179 G CA 0.340 45.636 45.100 0.327 0.000 0.887 179 G HN 0.177 nan 8.290 nan 0.000 0.505 180 V N 0.667 120.691 119.914 0.184 0.000 2.461 180 V HA 0.291 4.412 4.120 0.002 0.000 0.275 180 V C 1.274 177.489 176.094 0.201 0.000 1.047 180 V CA -0.535 61.866 62.300 0.168 0.000 0.955 180 V CB 1.395 33.312 31.823 0.156 0.000 0.988 180 V HN 0.523 nan 8.190 nan 0.000 0.471 181 R N 3.976 124.598 120.500 0.205 0.000 2.351 181 R HA 0.317 4.658 4.340 0.002 0.000 0.318 181 R C 0.591 177.130 176.300 0.398 0.000 1.055 181 R CA -0.083 56.177 56.100 0.266 0.000 0.968 181 R CB 0.391 30.834 30.300 0.237 0.000 0.974 181 R HN 0.909 nan 8.270 nan 0.000 0.439 182 G N 3.589 112.592 108.800 0.339 0.000 2.491 182 G HA2 0.208 4.169 3.960 0.002 0.000 0.238 182 G HA3 0.208 4.169 3.960 0.002 0.000 0.238 182 G C -1.166 173.918 174.900 0.307 0.000 1.277 182 G CA -0.166 45.095 45.100 0.268 0.000 0.851 182 G HN 0.742 nan 8.290 nan 0.000 0.573 183 Y N -0.491 119.795 120.300 -0.022 0.000 2.465 183 Y HA 0.551 5.102 4.550 0.002 0.000 0.323 183 Y C -0.991 174.802 175.900 -0.178 0.000 1.191 183 Y CA -1.843 56.108 58.100 -0.248 0.000 1.082 183 Y CB 0.627 38.664 38.460 -0.705 0.000 1.334 183 Y HN 0.711 nan 8.280 nan 0.000 0.449 184 L N 1.113 122.263 121.223 -0.122 0.000 2.334 184 L HA 1.063 5.404 4.340 0.002 0.000 0.273 184 L C -0.968 175.796 176.870 -0.177 0.000 1.013 184 L CA -0.702 54.030 54.840 -0.180 0.000 0.816 184 L CB 2.440 44.363 42.059 -0.227 0.000 1.278 184 L HN 0.770 nan 8.230 nan 0.000 0.431 185 T N 1.563 115.938 114.554 -0.298 0.000 2.893 185 T HA 0.776 5.127 4.350 0.002 0.000 0.291 185 T C -0.493 173.688 174.700 -0.866 0.000 1.028 185 T CA -0.498 61.263 62.100 -0.566 0.000 0.995 185 T CB 1.836 70.426 68.868 -0.463 0.000 1.051 185 T HN 0.886 nan 8.240 nan 0.000 0.470 186 A N 2.372 124.386 122.820 -1.343 0.000 2.303 186 A HA 0.789 5.110 4.320 0.002 0.000 0.320 186 A C -1.471 175.558 177.584 -0.925 0.000 1.192 186 A CA -0.600 50.714 52.037 -1.206 0.000 0.821 186 A CB 0.377 18.224 19.000 -1.922 0.000 1.188 186 A HN 0.783 nan 8.150 nan 0.000 0.492 187 Y N 0.379 120.419 120.300 -0.433 0.000 2.567 187 Y HA 0.382 4.933 4.550 0.002 0.000 0.333 187 Y C 0.393 176.082 175.900 -0.351 0.000 1.106 187 Y CA -0.755 57.120 58.100 -0.374 0.000 1.157 187 Y CB 1.290 39.539 38.460 -0.351 0.000 1.277 187 Y HN 0.663 nan 8.280 nan 0.000 0.490 188 D N 1.309 121.580 120.400 -0.214 0.000 2.338 188 D HA -0.012 4.630 4.640 0.002 0.000 0.255 188 D C 0.947 177.054 176.300 -0.321 0.000 1.237 188 D CA 0.405 54.247 54.000 -0.263 0.000 0.883 188 D CB 1.593 42.233 40.800 -0.268 0.000 1.087 188 D HN 0.525 nan 8.370 nan 0.000 0.485 189 V N 5.333 125.063 119.914 -0.307 0.000 2.439 189 V HA -0.264 3.857 4.120 0.002 0.000 0.253 189 V C 2.140 178.082 176.094 -0.253 0.000 1.074 189 V CA 1.896 64.010 62.300 -0.311 0.000 1.076 189 V CB -0.146 31.195 31.823 -0.803 0.000 0.664 189 V HN 0.531 nan 8.190 nan 0.000 0.461 190 K N -0.490 119.667 120.400 -0.405 0.000 2.076 190 K HA -0.063 4.258 4.320 0.002 0.000 0.204 190 K C 1.936 178.433 176.600 -0.171 0.000 1.051 190 K CA 1.855 57.983 56.287 -0.265 0.000 0.949 190 K CB -0.174 32.183 32.500 -0.238 0.000 0.726 190 K HN 0.718 nan 8.250 nan 0.000 0.443 191 T N -4.593 109.716 114.554 -0.408 0.000 2.959 191 T HA 0.232 4.583 4.350 0.002 0.000 0.254 191 T C 1.266 175.356 174.700 -1.018 0.000 1.003 191 T CA 0.464 62.259 62.100 -0.508 0.000 0.950 191 T CB 1.043 69.729 68.868 -0.303 0.000 1.090 191 T HN 0.292 nan 8.240 nan 0.000 0.503 192 G N 1.674 109.579 108.800 -1.492 0.000 2.157 192 G HA2 -0.257 3.704 3.960 0.002 0.000 0.248 192 G HA3 -0.257 3.704 3.960 0.002 0.000 0.248 192 G C -0.173 174.325 174.900 -0.669 0.000 0.979 192 G CA 0.195 44.216 45.100 -1.799 0.000 0.650 192 G HN 0.901 nan 8.290 nan 0.000 0.529 193 E N 0.668 120.600 120.200 -0.447 0.000 2.344 193 E HA 0.361 4.712 4.350 0.002 0.000 0.270 193 E C 0.550 177.054 176.600 -0.160 0.000 1.021 193 E CA -0.397 55.865 56.400 -0.229 0.000 0.887 193 E CB 0.283 29.860 29.700 -0.206 0.000 0.997 193 E HN 0.422 nan 8.360 nan 0.000 0.429 194 Q N 3.643 123.361 119.800 -0.138 0.000 2.286 194 Q HA 0.061 4.402 4.340 0.002 0.000 0.267 194 Q C 0.092 175.926 176.000 -0.276 0.000 1.028 194 Q CA -0.400 55.209 55.803 -0.322 0.000 0.901 194 Q CB 1.110 29.674 28.738 -0.289 0.000 1.183 194 Q HN 0.613 nan 8.270 nan 0.000 0.392 195 V N 5.673 125.374 119.914 -0.355 0.000 2.436 195 V HA 0.149 4.270 4.120 0.002 0.000 0.240 195 V C 0.368 176.428 176.094 -0.057 0.000 1.040 195 V CA 0.784 62.969 62.300 -0.191 0.000 1.052 195 V CB -0.130 31.582 31.823 -0.186 0.000 0.707 195 V HN 0.856 nan 8.190 nan 0.000 0.469 196 W N -0.099 121.067 121.300 -0.224 0.000 3.167 196 W HA 0.742 5.403 4.660 0.002 0.000 0.324 196 W C -0.961 175.424 176.519 -0.223 0.000 1.230 196 W CA -0.999 56.235 57.345 -0.186 0.000 1.184 196 W CB 1.786 31.160 29.460 -0.144 0.000 1.414 196 W HN -0.022 nan 8.180 nan 0.000 0.551 197 R N 1.813 122.429 120.500 0.194 0.000 2.515 197 R HA 0.635 4.976 4.340 0.002 0.000 0.291 197 R C -1.615 174.747 176.300 0.104 0.000 1.046 197 R CA -0.258 55.867 56.100 0.041 0.000 0.914 197 R CB 1.691 31.910 30.300 -0.135 0.000 1.191 197 R HN 0.695 nan 8.270 nan 0.000 0.435 198 A N 4.027 126.917 122.820 0.116 0.000 2.350 198 A HA 0.622 4.943 4.320 0.002 0.000 0.324 198 A C -1.565 175.977 177.584 -0.069 0.000 1.118 198 A CA -0.536 51.531 52.037 0.050 0.000 0.783 198 A CB 0.714 19.721 19.000 0.012 0.000 1.236 198 A HN 0.652 nan 8.150 nan 0.000 0.457 199 Y N 0.401 120.735 120.300 0.057 0.000 2.488 199 Y HA 0.504 5.055 4.550 0.002 0.000 0.325 199 Y C 1.272 177.213 175.900 0.068 0.000 1.204 199 Y CA 0.208 58.375 58.100 0.111 0.000 1.229 199 Y CB 1.847 40.367 38.460 0.099 0.000 1.274 199 Y HN 0.699 nan 8.280 nan 0.000 0.493 200 A N 0.142 123.153 122.820 0.317 0.000 2.267 200 A HA 0.252 4.573 4.320 0.002 0.000 0.213 200 A C 0.494 178.340 177.584 0.436 0.000 1.192 200 A CA 0.918 53.150 52.037 0.325 0.000 0.851 200 A CB -0.496 18.713 19.000 0.348 0.000 0.881 200 A HN 0.714 nan 8.150 nan 0.000 0.494 201 T N -5.326 109.434 114.554 0.343 0.000 2.816 201 T HA 0.659 5.010 4.350 0.002 0.000 0.299 201 T C 0.173 174.862 174.700 -0.018 0.000 1.230 201 T CA 0.124 62.369 62.100 0.241 0.000 1.007 201 T CB 1.260 70.222 68.868 0.158 0.000 1.289 201 T HN 1.968 nan 8.240 nan 0.000 0.508 202 G N 1.132 109.691 108.800 -0.402 0.000 2.548 202 G HA2 0.072 4.033 3.960 0.002 0.000 0.208 202 G HA3 0.072 4.033 3.960 0.002 0.000 0.208 202 G C -3.025 171.477 174.900 -0.664 0.000 1.308 202 G CA -0.621 43.796 45.100 -1.138 0.000 0.924 202 G HN 0.875 nan 8.290 nan 0.000 0.540 203 P HA 0.162 nan 4.420 nan 0.000 0.265 203 P C 0.415 177.609 177.300 -0.176 0.000 1.187 203 P CA 0.329 63.232 63.100 -0.329 0.000 0.766 203 P CB 0.327 31.863 31.700 -0.274 0.000 0.820 204 D N 2.289 122.631 120.400 -0.097 0.000 2.221 204 D HA -0.186 4.455 4.640 0.002 0.000 0.204 204 D C 1.623 177.874 176.300 -0.081 0.000 0.982 204 D CA 1.335 55.298 54.000 -0.062 0.000 0.857 204 D CB -0.094 40.687 40.800 -0.032 0.000 0.934 204 D HN 0.486 nan 8.370 nan 0.000 0.475 205 K N 0.592 120.944 120.400 -0.081 0.000 2.057 205 K HA -0.156 4.165 4.320 0.002 0.000 0.207 205 K C 1.173 177.742 176.600 -0.051 0.000 1.049 205 K CA 1.271 57.519 56.287 -0.066 0.000 0.931 205 K CB 0.189 32.651 32.500 -0.063 0.000 0.714 205 K HN -0.052 nan 8.250 nan 0.000 0.440 206 D N 0.651 121.010 120.400 -0.069 0.000 2.224 206 D HA -0.087 4.554 4.640 0.002 0.000 0.205 206 D C 1.806 178.166 176.300 0.100 0.000 0.965 206 D CA 0.725 54.727 54.000 0.003 0.000 0.852 206 D CB 0.065 40.758 40.800 -0.177 0.000 0.947 206 D HN 0.266 nan 8.370 nan 0.000 0.494 207 L N -0.164 121.053 121.223 -0.009 0.000 2.291 207 L HA -0.001 4.340 4.340 0.002 0.000 0.214 207 L C 0.449 177.221 176.870 -0.164 0.000 1.120 207 L CA -0.143 54.654 54.840 -0.072 0.000 0.799 207 L CB -0.051 41.937 42.059 -0.118 0.000 0.925 207 L HN -0.015 nan 8.230 nan 0.000 0.446 208 L N 0.994 122.139 121.223 -0.130 0.000 3.755 208 L HA -0.210 4.131 4.340 0.002 0.000 0.587 208 L C -0.492 176.226 176.870 -0.254 0.000 1.235 208 L CA 0.569 55.308 54.840 -0.169 0.000 0.876 208 L CB -0.749 41.210 42.059 -0.167 0.000 1.431 208 L HN 0.045 nan 8.230 nan 0.000 0.840 209 L N 1.900 122.968 121.223 -0.259 0.000 2.325 209 L HA 0.770 5.111 4.340 0.002 0.000 0.279 209 L C 1.124 177.898 176.870 -0.160 0.000 1.054 209 L CA -0.133 54.506 54.840 -0.334 0.000 0.804 209 L CB 1.366 43.142 42.059 -0.471 0.000 1.200 209 L HN 0.517 nan 8.230 nan 0.000 0.436 210 A N 1.320 124.090 122.820 -0.082 0.000 2.386 210 A HA 0.241 4.562 4.320 0.002 0.000 0.248 210 A C 1.248 178.862 177.584 0.050 0.000 1.082 210 A CA 0.193 52.225 52.037 -0.008 0.000 0.789 210 A CB 0.458 19.477 19.000 0.032 0.000 1.025 210 A HN 0.921 nan 8.150 nan 0.000 0.490 211 S N 0.391 116.110 115.700 0.031 0.000 2.469 211 S HA -0.142 4.329 4.470 0.002 0.000 0.238 211 S C 0.636 175.282 174.600 0.077 0.000 0.998 211 S CA 1.368 59.596 58.200 0.046 0.000 0.957 211 S CB -0.272 62.942 63.200 0.023 0.000 0.764 211 S HN 0.814 nan 8.310 nan 0.000 0.514 212 D N -0.236 120.219 120.400 0.090 0.000 2.559 212 D HA 0.116 4.757 4.640 0.002 0.000 0.234 212 D C -0.101 176.277 176.300 0.130 0.000 1.226 212 D CA -0.941 53.111 54.000 0.088 0.000 0.830 212 D CB -0.888 39.944 40.800 0.053 0.000 1.028 212 D HN 0.334 nan 8.370 nan 0.000 0.492 213 F N 2.814 122.772 119.950 0.012 0.000 2.593 213 F HA 0.054 4.582 4.527 0.001 0.000 0.393 213 F C 0.732 176.554 175.800 0.037 0.000 1.037 213 F CA -0.029 57.983 58.000 0.019 0.000 1.195 213 F CB 0.008 39.009 39.000 0.001 0.000 1.034 213 F HN -0.080 nan 8.300 nan 0.000 0.552 214 N N 4.462 122.858 118.700 -0.507 0.000 2.708 214 N HA -0.323 4.418 4.740 0.002 0.000 0.249 214 N C 1.301 176.658 175.510 -0.254 0.000 1.097 214 N CA 1.191 53.952 53.050 -0.482 0.000 0.710 214 N CB -1.617 36.432 38.487 -0.729 0.000 1.032 214 N HN 0.839 nan 8.380 nan 0.000 0.551 215 I N -0.466 120.027 120.570 -0.128 0.000 2.454 215 I HA -0.210 3.961 4.170 0.002 0.000 0.254 215 I C 1.698 177.757 176.117 -0.098 0.000 1.156 215 I CA 1.282 62.538 61.300 -0.073 0.000 1.433 215 I CB 0.165 38.151 38.000 -0.024 0.000 1.082 215 I HN 0.039 nan 8.210 nan 0.000 0.432 216 K N 0.744 121.061 120.400 -0.138 0.000 2.400 216 K HA 0.130 4.451 4.320 0.002 0.000 0.194 216 K C 0.008 176.480 176.600 -0.214 0.000 1.033 216 K CA 0.451 56.648 56.287 -0.150 0.000 1.021 216 K CB -0.040 32.370 32.500 -0.149 0.000 0.808 216 K HN 0.381 nan 8.250 nan 0.000 0.505 217 N N 0.816 119.311 118.700 -0.341 0.000 2.687 217 N HA 0.092 4.833 4.740 0.002 0.000 0.275 217 N C -2.251 173.012 175.510 -0.411 0.000 1.789 217 N CA -0.855 51.882 53.050 -0.522 0.000 0.806 217 N CB 1.507 39.120 38.487 -1.456 0.000 1.256 217 N HN -0.062 nan 8.380 nan 0.000 0.500 218 P HA -0.207 nan 4.420 nan 0.000 0.220 218 P C 1.083 178.429 177.300 0.077 0.000 1.144 218 P CA 1.448 64.540 63.100 -0.013 0.000 0.800 218 P CB -0.036 31.678 31.700 0.024 0.000 0.772 219 H N -2.542 116.502 119.070 -0.043 0.000 2.524 219 H HA -0.072 4.485 4.556 0.002 0.000 0.282 219 H C 1.589 177.046 175.328 0.215 0.000 1.016 219 H CA 0.603 56.691 56.048 0.068 0.000 1.270 219 H CB -1.478 28.324 29.762 0.066 0.000 1.394 219 H HN 0.118 nan 8.280 nan 0.000 0.568 220 Y N 1.892 122.018 120.300 -0.290 0.000 2.333 220 Y HA 0.165 4.716 4.550 0.002 0.000 0.290 220 Y C 1.794 177.716 175.900 0.036 0.000 1.144 220 Y CA 0.687 58.703 58.100 -0.140 0.000 1.228 220 Y CB -0.479 37.902 38.460 -0.132 0.000 0.985 220 Y HN 0.558 nan 8.280 nan 0.000 0.542 221 G N -0.863 108.072 108.800 0.226 0.000 2.484 221 G HA2 0.016 3.977 3.960 0.002 0.000 0.685 221 G HA3 0.016 3.977 3.960 0.002 0.000 0.685 221 G C -0.514 174.594 174.900 0.345 0.000 1.294 221 G CA -0.290 44.960 45.100 0.251 0.000 0.879 221 G HN 0.157 nan 8.290 nan 0.000 0.646 222 Q N -0.244 119.782 119.800 0.377 0.000 2.423 222 Q HA 0.328 4.669 4.340 0.002 0.000 0.201 222 Q C 0.383 176.691 176.000 0.513 0.000 0.842 222 Q CA -0.648 55.440 55.803 0.476 0.000 0.507 222 Q CB 0.649 29.547 28.738 0.267 0.000 3.343 222 Q HN 0.540 nan 8.270 nan 0.000 0.254 223 K N 0.346 120.934 120.400 0.313 0.000 2.168 223 K HA 0.373 4.694 4.320 0.002 0.000 0.258 223 K C 0.567 177.280 176.600 0.189 0.000 1.010 223 K CA 0.592 57.014 56.287 0.225 0.000 0.929 223 K CB 0.456 33.040 32.500 0.140 0.000 0.998 223 K HN 0.720 nan 8.250 nan 0.000 0.479 224 G N 0.586 109.471 108.800 0.141 0.000 2.228 224 G HA2 -0.264 3.697 3.960 0.002 0.000 0.270 224 G HA3 -0.264 3.697 3.960 0.002 0.000 0.270 224 G C 0.591 175.546 174.900 0.092 0.000 0.976 224 G CA 0.354 45.508 45.100 0.091 0.000 0.636 224 G HN 0.412 nan 8.290 nan 0.000 0.542 225 L N 1.357 122.671 121.223 0.152 0.000 2.376 225 L HA 0.269 4.610 4.340 0.002 0.000 0.219 225 L C 2.863 179.733 176.870 0.000 0.000 1.133 225 L CA 1.824 56.684 54.840 0.033 0.000 0.816 225 L CB -0.912 41.101 42.059 -0.077 0.000 0.933 225 L HN 0.315 nan 8.230 nan 0.000 0.449 226 G N -1.100 107.781 108.800 0.135 0.000 2.470 226 G HA2 -0.217 3.744 3.960 0.002 0.000 0.220 226 G HA3 -0.217 3.744 3.960 0.002 0.000 0.220 226 G C 1.468 176.335 174.900 -0.056 0.000 1.121 226 G CA 1.489 46.663 45.100 0.125 0.000 0.766 226 G HN 0.477 nan 8.290 nan 0.000 0.553 227 T N -4.017 110.484 114.554 -0.087 0.000 2.989 227 T HA 0.250 4.601 4.350 0.002 0.000 0.250 227 T C 2.367 177.146 174.700 0.131 0.000 0.981 227 T CA 1.110 63.134 62.100 -0.127 0.000 0.980 227 T CB -0.041 68.647 68.868 -0.300 0.000 1.133 227 T HN 0.133 nan 8.240 nan 0.000 0.489 228 G N 2.603 111.450 108.800 0.078 0.000 2.442 228 G HA2 -0.173 3.788 3.960 0.002 0.000 0.219 228 G HA3 -0.173 3.788 3.960 0.002 0.000 0.219 228 G C 1.590 176.539 174.900 0.081 0.000 1.141 228 G CA 1.606 46.751 45.100 0.075 0.000 0.763 228 G HN 0.700 nan 8.290 nan 0.000 0.554 229 T N -3.495 111.102 114.554 0.071 0.000 3.324 229 T HA 0.330 4.681 4.350 0.002 0.000 0.250 229 T C -0.091 174.557 174.700 -0.086 0.000 1.059 229 T CA -0.607 61.462 62.100 -0.051 0.000 0.951 229 T CB -0.238 68.510 68.868 -0.200 0.000 1.030 229 T HN 0.283 nan 8.240 nan 0.000 0.576 230 W N 0.433 121.769 121.300 0.060 0.000 2.975 230 W HA 0.570 5.231 4.660 0.001 0.000 0.342 230 W C -0.414 176.179 176.519 0.124 0.000 1.168 230 W CA -1.126 56.295 57.345 0.128 0.000 1.141 230 W CB 1.514 31.123 29.460 0.248 0.000 1.445 230 W HN -0.006 nan 8.180 nan 0.000 0.560 231 E N 1.492 121.924 120.200 0.387 0.000 2.092 231 E HA 0.483 4.834 4.350 0.002 0.000 0.271 231 E C 0.662 177.401 176.600 0.232 0.000 0.919 231 E CA 0.473 57.017 56.400 0.240 0.000 0.760 231 E CB 0.479 30.272 29.700 0.155 0.000 1.106 231 E HN 0.646 nan 8.360 nan 0.000 0.408 232 G N 4.816 113.738 108.800 0.202 0.000 2.528 232 G HA2 -0.304 3.657 3.960 0.002 0.000 0.262 232 G HA3 -0.304 3.657 3.960 0.002 0.000 0.262 232 G C 0.268 175.231 174.900 0.105 0.000 1.200 232 G CA 0.137 45.318 45.100 0.136 0.000 0.951 232 G HN 0.666 nan 8.290 nan 0.000 0.566 233 D N 1.355 121.680 120.400 -0.124 0.000 2.328 233 D HA 0.400 5.041 4.640 0.002 0.000 0.226 233 D C 2.399 178.228 176.300 -0.785 0.000 1.066 233 D CA 1.357 55.010 54.000 -0.579 0.000 0.861 233 D CB -0.367 40.129 40.800 -0.508 0.000 0.912 233 D HN 0.841 nan 8.370 nan 0.000 0.521 234 A N 1.504 124.148 122.820 -0.293 0.000 1.971 234 A HA -0.211 4.110 4.320 0.002 0.000 0.222 234 A C 2.039 179.292 177.584 -0.551 0.000 1.182 234 A CA 1.525 53.470 52.037 -0.153 0.000 0.649 234 A CB -1.252 17.960 19.000 0.354 0.000 0.818 234 A HN 0.611 nan 8.150 nan 0.000 0.458 235 W N -0.108 120.716 121.300 -0.793 0.000 2.364 235 W HA -0.135 4.526 4.660 0.001 0.000 0.281 235 W C 1.296 177.392 176.519 -0.704 0.000 1.219 235 W CA 1.102 57.599 57.345 -1.414 0.000 1.220 235 W CB -0.836 27.895 29.460 -1.214 0.000 1.127 235 W HN 0.286 nan 8.180 nan 0.000 0.556 236 K N 1.581 121.314 120.400 -1.111 0.000 2.286 236 K HA -0.139 4.182 4.320 0.002 0.000 0.203 236 K C 1.541 177.872 176.600 -0.447 0.000 1.045 236 K CA 1.917 57.705 56.287 -0.832 0.000 0.935 236 K CB -0.340 31.544 32.500 -1.027 0.000 0.737 236 K HN 0.471 nan 8.250 nan 0.000 0.460 237 I N -4.685 115.606 120.570 -0.465 0.000 3.241 237 I HA 0.299 4.470 4.170 0.002 0.000 0.333 237 I C 0.898 176.942 176.117 -0.121 0.000 1.534 237 I CA -0.460 60.627 61.300 -0.355 0.000 0.979 237 I CB 0.809 38.350 38.000 -0.765 0.000 1.497 237 I HN -0.177 nan 8.210 nan 0.000 0.530 238 G N 0.902 109.600 108.800 -0.170 0.000 2.744 238 G HA2 0.411 4.372 3.960 0.002 0.000 0.211 238 G HA3 0.411 4.372 3.960 0.002 0.000 0.211 238 G C 0.942 176.048 174.900 0.344 0.000 1.143 238 G CA 0.596 45.696 45.100 -0.000 0.000 0.788 238 G HN 0.869 nan 8.290 nan 0.000 0.534 239 G N -0.625 108.334 108.800 0.266 0.000 2.498 239 G HA2 0.305 4.266 3.960 0.002 0.000 0.245 239 G HA3 0.305 4.266 3.960 0.002 0.000 0.245 239 G C 1.065 176.163 174.900 0.330 0.000 1.204 239 G CA 0.979 46.267 45.100 0.313 0.000 0.933 239 G HN 1.894 nan 8.290 nan 0.000 0.574 240 G N -2.231 106.775 108.800 0.342 0.000 2.157 240 G HA2 0.166 4.127 3.960 0.002 0.000 0.248 240 G HA3 0.166 4.127 3.960 0.002 0.000 0.248 240 G C 1.173 176.253 174.900 0.300 0.000 0.979 240 G CA 1.497 46.801 45.100 0.340 0.000 0.650 240 G HN 2.855 nan 8.290 nan 0.000 0.529 241 T N 0.162 114.890 114.554 0.291 0.000 2.939 241 T HA 0.353 4.704 4.350 0.002 0.000 0.319 241 T C 0.307 175.166 174.700 0.266 0.000 1.082 241 T CA 0.500 62.749 62.100 0.249 0.000 1.133 241 T CB 1.011 70.041 68.868 0.271 0.000 1.019 241 T HN 1.064 nan 8.240 nan 0.000 0.548 242 N N 2.960 121.746 118.700 0.142 0.000 2.518 242 N HA 0.143 4.884 4.740 0.002 0.000 0.254 242 N C 0.027 175.512 175.510 -0.041 0.000 0.979 242 N CA -1.112 51.937 53.050 -0.001 0.000 0.930 242 N CB 1.044 39.531 38.487 -0.000 0.000 1.152 242 N HN 1.037 nan 8.380 nan 0.000 0.505 243 W N 1.698 122.943 121.300 -0.091 0.000 2.684 243 W HA 0.448 5.109 4.660 0.002 0.000 0.381 243 W C -0.035 176.327 176.519 -0.263 0.000 0.975 243 W CA -0.624 56.636 57.345 -0.142 0.000 1.789 243 W CB -0.647 28.774 29.460 -0.065 0.000 1.161 243 W HN 0.378 nan 8.180 nan 0.000 0.564 244 G N 1.571 109.960 108.800 -0.686 0.000 3.229 244 G HA2 0.361 4.322 3.960 0.002 0.000 0.165 244 G HA3 0.361 4.322 3.960 0.002 0.000 0.165 244 G C -1.214 173.168 174.900 -0.863 0.000 1.753 244 G CA -0.205 44.423 45.100 -0.786 0.000 1.054 244 G HN 0.131 nan 8.290 nan 0.000 0.544 245 W N -2.160 118.984 121.300 -0.261 0.000 2.850 245 W HA 0.713 5.374 4.660 0.002 0.000 0.349 245 W C -1.170 175.108 176.519 -0.401 0.000 1.133 245 W CA -0.834 56.383 57.345 -0.212 0.000 1.117 245 W CB 1.088 30.560 29.460 0.020 0.000 1.442 245 W HN 0.325 nan 8.180 nan 0.000 0.575 246 Y N 0.309 120.617 120.300 0.013 0.000 2.659 246 Y HA 0.842 5.393 4.550 0.002 0.000 0.333 246 Y C 0.175 176.062 175.900 -0.022 0.000 1.064 246 Y CA -1.734 56.294 58.100 -0.118 0.000 1.141 246 Y CB 1.576 39.728 38.460 -0.515 0.000 1.316 246 Y HN 0.471 nan 8.280 nan 0.000 0.509 247 A N 0.514 123.590 122.820 0.427 0.000 2.572 247 A HA 0.736 5.057 4.320 0.002 0.000 0.295 247 A C -2.534 175.483 177.584 0.722 0.000 1.072 247 A CA -0.676 51.699 52.037 0.564 0.000 0.691 247 A CB 1.649 20.914 19.000 0.443 0.000 1.291 247 A HN 0.674 nan 8.150 nan 0.000 0.404 248 Y N 0.909 121.527 120.300 0.531 0.000 2.504 248 Y HA 0.611 5.162 4.550 0.002 0.000 0.344 248 Y C -1.719 174.311 175.900 0.217 0.000 1.023 248 Y CA -1.079 57.182 58.100 0.268 0.000 1.020 248 Y CB 2.075 40.520 38.460 -0.024 0.000 1.282 248 Y HN 0.665 nan 8.280 nan 0.000 0.454 249 D N 7.286 127.366 120.400 -0.534 0.000 2.471 249 D HA 0.403 5.044 4.640 0.002 0.000 0.245 249 D C -2.383 173.397 176.300 -0.867 0.000 1.116 249 D CA -2.521 51.228 54.000 -0.418 0.000 0.853 249 D CB 2.642 43.472 40.800 0.049 0.000 1.123 249 D HN 0.306 nan 8.370 nan 0.000 0.540 250 P HA -0.018 nan 4.420 nan 0.000 0.218 250 P C 1.303 178.492 177.300 -0.185 0.000 1.148 250 P CA 0.956 63.804 63.100 -0.419 0.000 0.822 250 P CB 0.369 32.004 31.700 -0.109 0.000 0.784 251 G N -0.441 108.279 108.800 -0.132 0.000 2.421 251 G HA2 -0.243 3.718 3.960 0.002 0.000 0.216 251 G HA3 -0.243 3.718 3.960 0.002 0.000 0.216 251 G C 1.485 176.366 174.900 -0.032 0.000 1.171 251 G CA 1.761 46.833 45.100 -0.047 0.000 0.775 251 G HN 0.384 nan 8.290 nan 0.000 0.543 252 T N -2.836 111.694 114.554 -0.041 0.000 3.044 252 T HA 0.103 4.454 4.350 0.002 0.000 0.250 252 T C 1.243 175.924 174.700 -0.031 0.000 1.081 252 T CA 0.781 62.884 62.100 0.005 0.000 1.040 252 T CB -0.139 68.788 68.868 0.097 0.000 0.962 252 T HN 0.349 nan 8.240 nan 0.000 0.506 253 N N 0.027 118.663 118.700 -0.106 0.000 2.741 253 N HA -0.137 4.604 4.740 0.002 0.000 0.251 253 N C -0.869 174.693 175.510 0.087 0.000 1.112 253 N CA 0.432 53.495 53.050 0.022 0.000 0.750 253 N CB -2.010 36.523 38.487 0.076 0.000 1.119 253 N HN 0.647 nan 8.380 nan 0.000 0.561 254 L N 0.313 121.470 121.223 -0.110 0.000 2.325 254 L HA 0.523 4.865 4.340 0.002 0.000 0.279 254 L C 0.415 177.083 176.870 -0.337 0.000 1.054 254 L CA -1.038 53.638 54.840 -0.274 0.000 0.804 254 L CB 1.074 42.842 42.059 -0.486 0.000 1.200 254 L HN 0.107 nan 8.230 nan 0.000 0.436 255 I N 2.717 123.179 120.570 -0.180 0.000 2.331 255 I HA 0.281 4.452 4.170 0.002 0.000 0.292 255 I C -0.964 175.123 176.117 -0.050 0.000 0.998 255 I CA 0.024 61.369 61.300 0.075 0.000 1.267 255 I CB 0.667 38.810 38.000 0.239 0.000 1.386 255 I HN 0.192 nan 8.210 nan 0.000 0.476 256 Y N 8.424 128.964 120.300 0.400 0.000 2.335 256 Y HA 0.649 5.200 4.550 0.002 0.000 0.338 256 Y C -0.319 175.794 175.900 0.355 0.000 0.977 256 Y CA -0.736 57.522 58.100 0.263 0.000 1.114 256 Y CB 1.039 39.603 38.460 0.174 0.000 1.182 256 Y HN 0.473 nan 8.280 nan 0.000 0.463 257 F N -0.623 119.457 119.950 0.217 0.000 2.773 257 F HA 0.918 5.446 4.527 0.002 0.000 0.314 257 F C -0.768 175.078 175.800 0.076 0.000 1.160 257 F CA -1.701 56.325 58.000 0.044 0.000 0.920 257 F CB 1.085 40.067 39.000 -0.031 0.000 1.323 257 F HN 0.585 nan 8.300 nan 0.000 0.457 258 G N 0.267 109.110 108.800 0.072 0.000 2.495 258 G HA2 0.577 4.538 3.960 0.002 0.000 0.318 258 G HA3 0.577 4.538 3.960 0.002 0.000 0.318 258 G C -1.084 173.928 174.900 0.188 0.000 1.257 258 G CA -0.558 44.590 45.100 0.081 0.000 0.962 258 G HN 0.980 nan 8.290 nan 0.000 0.483 259 T N -0.606 114.084 114.554 0.227 0.000 2.899 259 T HA 0.688 5.039 4.350 0.002 0.000 0.284 259 T C 0.933 175.750 174.700 0.196 0.000 1.004 259 T CA 0.017 62.278 62.100 0.268 0.000 1.043 259 T CB 1.719 70.811 68.868 0.373 0.000 1.013 259 T HN 0.748 nan 8.240 nan 0.000 0.518 260 G N 1.110 110.044 108.800 0.223 0.000 2.543 260 G HA2 0.372 4.333 3.960 0.002 0.000 0.290 260 G HA3 0.372 4.333 3.960 0.002 0.000 0.290 260 G C 0.140 175.206 174.900 0.277 0.000 1.310 260 G CA -1.110 44.148 45.100 0.263 0.000 1.025 260 G HN 1.059 nan 8.290 nan 0.000 0.502 261 N N 0.959 119.828 118.700 0.282 0.000 2.441 261 N HA 0.112 4.853 4.740 0.002 0.000 0.251 261 N C -2.572 173.089 175.510 0.253 0.000 1.242 261 N CA -0.679 52.498 53.050 0.212 0.000 0.898 261 N CB 1.266 39.837 38.487 0.141 0.000 1.100 261 N HN 0.183 nan 8.380 nan 0.000 0.443 262 P HA 0.247 nan 4.420 nan 0.000 0.276 262 P C -1.155 176.337 177.300 0.319 0.000 1.252 262 P CA -0.477 62.817 63.100 0.322 0.000 0.802 262 P CB 1.002 32.835 31.700 0.221 0.000 1.035 263 A N 2.239 125.315 122.820 0.427 0.000 2.355 263 A HA 0.767 5.088 4.320 0.002 0.000 0.324 263 A C -2.399 175.421 177.584 0.394 0.000 1.117 263 A CA -1.940 50.343 52.037 0.411 0.000 0.785 263 A CB 0.912 20.221 19.000 0.515 0.000 1.254 263 A HN 0.402 nan 8.150 nan 0.000 0.453 264 P HA 0.191 nan 4.420 nan 0.000 0.317 264 P C 0.003 177.379 177.300 0.126 0.000 1.307 264 P CA -0.354 62.633 63.100 -0.188 0.000 0.749 264 P CB 0.513 31.561 31.700 -1.086 0.000 1.377 265 W N -1.229 119.966 121.300 -0.175 0.000 2.467 265 W HA 0.039 4.700 4.660 0.001 0.000 0.275 265 W C 1.195 177.719 176.519 0.009 0.000 1.239 265 W CA 0.438 57.782 57.345 -0.001 0.000 1.266 265 W CB -1.709 27.747 29.460 -0.007 0.000 1.112 265 W HN 0.258 nan 8.180 nan 0.000 0.576 266 N N 2.309 121.041 118.700 0.053 0.000 2.399 266 N HA -0.117 4.624 4.740 0.002 0.000 0.284 266 N C 1.443 176.943 175.510 -0.016 0.000 1.283 266 N CA 0.469 53.512 53.050 -0.011 0.000 0.972 266 N CB 0.378 38.771 38.487 -0.156 0.000 1.328 266 N HN 0.151 nan 8.380 nan 0.000 0.486 267 E N 2.871 123.052 120.200 -0.031 0.000 2.114 267 E HA -0.211 4.140 4.350 0.002 0.000 0.199 267 E C 0.502 177.102 176.600 -0.000 0.000 1.008 267 E CA 1.664 57.974 56.400 -0.152 0.000 0.810 267 E CB -0.055 29.501 29.700 -0.240 0.000 0.739 267 E HN 0.574 nan 8.360 nan 0.000 0.456 268 T N 0.900 115.473 114.554 0.031 0.000 2.881 268 T HA -0.089 4.262 4.350 0.002 0.000 0.270 268 T C 1.819 176.557 174.700 0.064 0.000 1.068 268 T CA 1.540 63.673 62.100 0.054 0.000 1.131 268 T CB -0.174 68.724 68.868 0.050 0.000 0.871 268 T HN 0.248 nan 8.240 nan 0.000 0.479 269 M N 0.290 119.925 119.600 0.058 0.000 2.595 269 M HA 0.145 4.626 4.480 0.002 0.000 0.248 269 M C 0.935 177.315 176.300 0.132 0.000 1.119 269 M CA 0.768 56.124 55.300 0.092 0.000 1.079 269 M CB 0.214 32.867 32.600 0.089 0.000 1.472 269 M HN -0.073 nan 8.290 nan 0.000 0.501 270 R N 1.040 121.605 120.500 0.107 0.000 2.997 270 R HA 0.255 4.596 4.340 0.002 0.000 0.358 270 R C -2.469 173.886 176.300 0.093 0.000 1.191 270 R CA -1.493 54.659 56.100 0.087 0.000 1.113 270 R CB -0.198 30.063 30.300 -0.065 0.000 1.433 270 R HN 0.054 nan 8.270 nan 0.000 0.584 271 P HA 0.011 nan 4.420 nan 0.000 0.262 271 P C 0.318 177.551 177.300 -0.112 0.000 1.182 271 P CA 1.056 64.131 63.100 -0.041 0.000 0.761 271 P CB 1.038 32.721 31.700 -0.029 0.000 0.795 272 G N 3.058 111.708 108.800 -0.250 0.000 2.392 272 G HA2 -0.124 3.837 3.960 0.002 0.000 0.677 272 G HA3 -0.124 3.837 3.960 0.002 0.000 0.677 272 G C 0.022 174.785 174.900 -0.229 0.000 1.334 272 G CA -0.523 44.435 45.100 -0.237 0.000 0.961 272 G HN 0.333 nan 8.290 nan 0.000 0.616 273 D N 0.228 120.479 120.400 -0.247 0.000 2.350 273 D HA -0.029 4.612 4.640 0.002 0.000 0.216 273 D C 1.518 177.615 176.300 -0.339 0.000 0.968 273 D CA 1.014 54.882 54.000 -0.221 0.000 0.894 273 D CB -0.364 40.303 40.800 -0.222 0.000 0.909 273 D HN 0.707 nan 8.370 nan 0.000 0.520 274 N N 0.328 118.634 118.700 -0.655 0.000 2.707 274 N HA -0.236 4.505 4.740 0.002 0.000 0.253 274 N C -0.524 174.872 175.510 -0.190 0.000 0.998 274 N CA 0.177 52.721 53.050 -0.845 0.000 0.751 274 N CB -0.822 37.163 38.487 -0.838 0.000 0.920 274 N HN 0.016 nan 8.380 nan 0.000 0.539 275 K N -0.264 119.955 120.400 -0.302 0.000 2.511 275 K HA -0.128 4.193 4.320 0.002 0.000 0.277 275 K C 0.143 176.861 176.600 0.196 0.000 1.025 275 K CA 0.967 56.956 56.287 -0.496 0.000 1.112 275 K CB 0.037 31.881 32.500 -1.093 0.000 0.859 275 K HN 0.460 nan 8.250 nan 0.000 0.485 276 W N 1.183 122.731 121.300 0.413 0.000 2.304 276 W HA 0.035 4.696 4.660 0.002 0.000 0.326 276 W C 0.304 177.010 176.519 0.312 0.000 0.920 276 W CA -0.245 57.294 57.345 0.323 0.000 1.518 276 W CB 0.307 30.015 29.460 0.412 0.000 1.112 276 W HN 0.642 nan 8.180 nan 0.000 0.528 277 T N -0.792 114.070 114.554 0.514 0.000 2.716 277 T HA -0.062 4.289 4.350 0.002 0.000 0.335 277 T C 1.125 175.986 174.700 0.269 0.000 1.081 277 T CA 0.217 62.549 62.100 0.386 0.000 1.073 277 T CB 0.449 69.530 68.868 0.356 0.000 0.993 277 T HN 0.136 nan 8.240 nan 0.000 0.547 278 M N -0.553 119.175 119.600 0.214 0.000 2.302 278 M HA -0.145 4.336 4.480 0.002 0.000 0.200 278 M C -0.029 176.303 176.300 0.054 0.000 0.366 278 M CA 0.828 56.200 55.300 0.120 0.000 0.440 278 M CB -3.314 29.341 32.600 0.092 0.000 1.475 278 M HN 0.934 nan 8.290 nan 0.000 0.905 279 T N 0.240 114.868 114.554 0.123 0.000 2.893 279 T HA 0.732 5.083 4.350 0.002 0.000 0.293 279 T C 0.403 175.096 174.700 -0.011 0.000 1.027 279 T CA -0.658 61.456 62.100 0.023 0.000 0.988 279 T CB 2.360 71.333 68.868 0.176 0.000 1.043 279 T HN 0.262 nan 8.240 nan 0.000 0.461 280 I N 3.005 123.526 120.570 -0.082 0.000 2.396 280 I HA 0.331 4.502 4.170 0.002 0.000 0.289 280 I C -0.651 175.366 176.117 -0.167 0.000 1.056 280 I CA -0.161 61.130 61.300 -0.015 0.000 1.365 280 I CB 0.307 38.391 38.000 0.140 0.000 1.407 280 I HN 0.451 nan 8.210 nan 0.000 0.509 281 F N 3.358 123.089 119.950 -0.365 0.000 2.507 281 F HA 0.653 5.181 4.527 0.002 0.000 0.327 281 F C 0.724 176.167 175.800 -0.596 0.000 1.068 281 F CA -0.550 57.133 58.000 -0.529 0.000 0.965 281 F CB 2.120 40.581 39.000 -0.898 0.000 1.192 281 F HN 0.338 nan 8.300 nan 0.000 0.476 282 G N 3.022 111.470 108.800 -0.587 0.000 2.814 282 G HA2 0.573 4.534 3.960 0.002 0.000 0.300 282 G HA3 0.573 4.534 3.960 0.002 0.000 0.300 282 G C -1.037 173.648 174.900 -0.359 0.000 1.406 282 G CA -0.628 43.984 45.100 -0.812 0.000 1.041 282 G HN 0.520 nan 8.290 nan 0.000 0.532 283 R N 1.267 121.660 120.500 -0.178 0.000 2.664 283 R HA 0.297 4.638 4.340 0.002 0.000 0.286 283 R C -1.083 175.120 176.300 -0.161 0.000 0.967 283 R CA -0.872 55.146 56.100 -0.135 0.000 0.933 283 R CB 2.292 32.568 30.300 -0.040 0.000 1.146 283 R HN 0.568 nan 8.270 nan 0.000 0.468 284 D N 1.335 121.606 120.400 -0.215 0.000 2.371 284 D HA 0.118 4.759 4.640 0.002 0.000 0.256 284 D C 1.088 177.303 176.300 -0.142 0.000 1.193 284 D CA 0.151 54.059 54.000 -0.154 0.000 0.881 284 D CB 1.313 42.014 40.800 -0.166 0.000 1.143 284 D HN 0.578 nan 8.370 nan 0.000 0.473 285 A N 4.244 127.079 122.820 0.024 0.000 1.903 285 A HA -0.276 4.046 4.320 0.002 0.000 0.219 285 A C 1.727 179.430 177.584 0.198 0.000 1.191 285 A CA 1.907 54.010 52.037 0.110 0.000 0.638 285 A CB -0.396 18.623 19.000 0.031 0.000 0.823 285 A HN 0.789 nan 8.150 nan 0.000 0.451 286 D N -2.114 118.337 120.400 0.085 0.000 2.162 286 D HA -0.066 4.576 4.640 0.002 0.000 0.205 286 D C 1.957 178.277 176.300 0.033 0.000 0.964 286 D CA 1.739 55.809 54.000 0.117 0.000 0.847 286 D CB -0.322 40.508 40.800 0.051 0.000 0.988 286 D HN 0.464 nan 8.370 nan 0.000 0.480 287 T N -1.238 113.192 114.554 -0.207 0.000 3.009 287 T HA 0.174 4.525 4.350 0.002 0.000 0.258 287 T C 1.529 175.664 174.700 -0.941 0.000 1.063 287 T CA 1.640 63.522 62.100 -0.363 0.000 1.139 287 T CB 0.054 68.779 68.868 -0.239 0.000 0.890 287 T HN 0.348 nan 8.240 nan 0.000 0.471 288 G N 1.067 109.036 108.800 -1.385 0.000 2.241 288 G HA2 -0.213 3.748 3.960 0.002 0.000 0.244 288 G HA3 -0.213 3.748 3.960 0.002 0.000 0.244 288 G C -0.068 174.227 174.900 -1.007 0.000 0.998 288 G CA 0.231 43.992 45.100 -2.232 0.000 0.621 288 G HN 0.615 nan 8.290 nan 0.000 0.519 289 E N 1.022 120.862 120.200 -0.601 0.000 2.442 289 E HA 0.444 4.795 4.350 0.002 0.000 0.262 289 E C 0.665 177.103 176.600 -0.268 0.000 1.004 289 E CA 0.224 56.411 56.400 -0.354 0.000 0.928 289 E CB 0.756 30.316 29.700 -0.233 0.000 0.937 289 E HN 0.747 nan 8.360 nan 0.000 0.446 290 A N 3.221 125.915 122.820 -0.209 0.000 2.320 290 A HA 0.104 4.425 4.320 0.002 0.000 0.287 290 A C 0.622 178.272 177.584 0.110 0.000 1.181 290 A CA -0.316 51.687 52.037 -0.057 0.000 0.831 290 A CB 0.553 19.553 19.000 -0.000 0.000 1.102 290 A HN 0.629 nan 8.150 nan 0.000 0.513 291 K N 0.884 121.333 120.400 0.082 0.000 2.352 291 K HA 0.194 4.515 4.320 0.002 0.000 0.194 291 K C -0.768 176.006 176.600 0.290 0.000 1.038 291 K CA 0.646 57.037 56.287 0.175 0.000 1.023 291 K CB 0.202 32.754 32.500 0.085 0.000 0.840 291 K HN 0.790 nan 8.250 nan 0.000 0.519 292 F N -2.037 118.035 119.950 0.204 0.000 2.665 292 F HA 0.589 5.117 4.527 0.002 0.000 0.308 292 F C -1.006 174.772 175.800 -0.037 0.000 1.112 292 F CA -1.365 56.607 58.000 -0.047 0.000 0.972 292 F CB 1.042 40.017 39.000 -0.042 0.000 1.295 292 F HN -0.159 nan 8.300 nan 0.000 0.440 293 G N 1.792 110.619 108.800 0.046 0.000 2.719 293 G HA2 0.473 4.434 3.960 0.002 0.000 0.284 293 G HA3 0.473 4.434 3.960 0.002 0.000 0.284 293 G C -2.855 172.025 174.900 -0.033 0.000 1.488 293 G CA -0.752 44.165 45.100 -0.304 0.000 1.139 293 G HN 0.990 nan 8.290 nan 0.000 0.552 294 Y N 2.406 122.584 120.300 -0.205 0.000 2.334 294 Y HA 0.571 5.122 4.550 0.002 0.000 0.336 294 Y C 0.222 175.954 175.900 -0.281 0.000 0.960 294 Y CA -1.007 56.819 58.100 -0.458 0.000 1.164 294 Y CB 1.808 39.860 38.460 -0.680 0.000 1.155 294 Y HN 0.545 nan 8.280 nan 0.000 0.478 295 Q N 6.086 125.447 119.800 -0.732 0.000 2.307 295 Q HA 0.194 4.535 4.340 0.002 0.000 0.259 295 Q C 0.132 175.548 176.000 -0.972 0.000 0.998 295 Q CA -0.144 55.322 55.803 -0.563 0.000 0.923 295 Q CB 1.054 29.622 28.738 -0.284 0.000 1.196 295 Q HN 0.925 nan 8.270 nan 0.000 0.416 296 K N 1.679 121.657 120.400 -0.702 0.000 2.062 296 K HA 0.017 4.338 4.320 0.002 0.000 0.205 296 K C 0.023 176.487 176.600 -0.226 0.000 1.051 296 K CA 1.143 57.069 56.287 -0.602 0.000 0.941 296 K CB 0.489 32.647 32.500 -0.571 0.000 0.719 296 K HN 0.469 nan 8.250 nan 0.000 0.440 297 T N 2.906 117.414 114.554 -0.077 0.000 3.241 297 T HA 0.268 4.619 4.350 0.002 0.000 0.387 297 T C -2.734 172.012 174.700 0.077 0.000 1.451 297 T CA -1.555 60.632 62.100 0.145 0.000 1.363 297 T CB 1.481 70.558 68.868 0.349 0.000 1.074 297 T HN -0.150 nan 8.240 nan 0.000 0.598 298 P HA 0.082 nan 4.420 nan 0.000 0.265 298 P C 0.093 177.423 177.300 0.050 0.000 1.193 298 P CA 0.211 63.292 63.100 -0.031 0.000 0.765 298 P CB 0.041 31.707 31.700 -0.057 0.000 0.823 299 H N 0.588 119.561 119.070 -0.162 0.000 2.514 299 H HA -0.264 4.293 4.556 0.002 0.000 0.318 299 H C -0.161 175.035 175.328 -0.219 0.000 0.994 299 H CA 0.269 56.185 56.048 -0.220 0.000 1.056 299 H CB -1.299 28.331 29.762 -0.219 0.000 1.621 299 H HN 0.352 nan 8.280 nan 0.000 0.360 300 D N 2.192 122.384 120.400 -0.345 0.000 2.472 300 D HA 0.042 4.683 4.640 0.002 0.000 0.237 300 D C 0.766 176.581 176.300 -0.809 0.000 1.141 300 D CA 0.903 54.679 54.000 -0.374 0.000 0.875 300 D CB 0.558 41.250 40.800 -0.179 0.000 1.192 300 D HN 0.785 nan 8.370 nan 0.000 0.450 301 E N 2.838 122.247 120.200 -1.318 0.000 3.067 301 E HA 0.156 4.507 4.350 0.002 0.000 0.188 301 E C -0.256 175.114 176.600 -2.049 0.000 0.964 301 E CA -0.514 54.960 56.400 -1.542 0.000 1.286 301 E CB 0.001 28.763 29.700 -1.564 0.000 1.051 301 E HN 0.557 nan 8.360 nan 0.000 0.465 302 W N 0.674 121.334 121.300 -1.066 0.000 1.857 302 W HA 0.279 4.940 4.660 0.002 0.000 0.244 302 W C 0.342 176.319 176.519 -0.903 0.000 0.859 302 W CA -0.329 56.189 57.345 -1.377 0.000 1.112 302 W CB 0.618 28.998 29.460 -1.801 0.000 0.967 302 W HN 0.128 nan 8.180 nan 0.000 0.524 303 E N 0.983 120.884 120.200 -0.499 0.000 2.442 303 E HA -0.214 4.137 4.350 0.002 0.000 0.256 303 E C -0.885 175.721 176.600 0.010 0.000 1.095 303 E CA 0.462 56.649 56.400 -0.354 0.000 0.747 303 E CB -1.590 27.663 29.700 -0.744 0.000 1.310 303 E HN 0.176 nan 8.360 nan 0.000 0.396 304 Y N -0.406 119.942 120.300 0.081 0.000 2.971 304 Y HA 0.324 4.875 4.550 0.002 0.000 0.384 304 Y C 1.147 177.118 175.900 0.117 0.000 1.166 304 Y CA -0.239 57.924 58.100 0.106 0.000 1.973 304 Y CB -0.619 37.902 38.460 0.101 0.000 2.082 304 Y HN 0.249 nan 8.280 nan 0.000 0.420 305 A N 0.611 123.617 122.820 0.310 0.000 2.567 305 A HA 0.154 4.475 4.320 0.002 0.000 0.263 305 A C 1.491 179.178 177.584 0.173 0.000 1.030 305 A CA 0.853 53.062 52.037 0.286 0.000 0.833 305 A CB -0.300 18.988 19.000 0.479 0.000 0.924 305 A HN 0.743 nan 8.150 nan 0.000 0.518 306 G N 1.923 110.795 108.800 0.120 0.000 3.581 306 G HA2 0.364 4.325 3.960 0.002 0.000 0.255 306 G HA3 0.364 4.325 3.960 0.002 0.000 0.255 306 G C 0.662 175.587 174.900 0.043 0.000 1.121 306 G CA 0.469 45.599 45.100 0.051 0.000 1.739 306 G HN 1.586 nan 8.290 nan 0.000 0.646 307 V N -3.017 116.833 119.914 -0.106 0.000 3.621 307 V HA 0.226 4.348 4.120 0.002 0.000 0.285 307 V C 0.638 176.631 176.094 -0.168 0.000 1.346 307 V CA -1.011 61.119 62.300 -0.283 0.000 1.104 307 V CB -0.799 30.464 31.823 -0.933 0.000 0.913 307 V HN 0.136 nan 8.190 nan 0.000 0.432 308 N N 1.413 120.156 118.700 0.072 0.000 2.273 308 N HA 0.074 4.815 4.740 0.002 0.000 0.227 308 N C 0.048 175.635 175.510 0.129 0.000 1.292 308 N CA 0.401 53.557 53.050 0.177 0.000 0.875 308 N CB 0.538 39.120 38.487 0.158 0.000 1.105 308 N HN 0.265 nan 8.380 nan 0.000 0.434 309 V N 1.744 121.741 119.914 0.138 0.000 2.953 309 V HA -0.076 4.045 4.120 0.002 0.000 0.304 309 V C 0.021 175.963 176.094 -0.255 0.000 1.138 309 V CA 0.500 62.772 62.300 -0.046 0.000 1.266 309 V CB 0.080 31.696 31.823 -0.344 0.000 0.923 309 V HN 0.422 nan 8.190 nan 0.000 0.505 310 M N 7.718 127.190 119.600 -0.214 0.000 2.243 310 M HA 0.515 4.996 4.480 0.002 0.000 0.324 310 M C -0.743 175.507 176.300 -0.084 0.000 1.031 310 M CA -0.047 55.136 55.300 -0.196 0.000 0.949 310 M CB 1.404 33.961 32.600 -0.073 0.000 1.615 310 M HN 0.564 nan 8.290 nan 0.000 0.430 311 M N 4.866 124.419 119.600 -0.079 0.000 2.142 311 M HA 0.541 5.022 4.480 0.002 0.000 0.299 311 M C -0.783 175.522 176.300 0.009 0.000 0.960 311 M CA -0.435 54.885 55.300 0.033 0.000 0.920 311 M CB 2.060 34.746 32.600 0.143 0.000 1.541 311 M HN 0.502 nan 8.290 nan 0.000 0.429 312 L N 2.156 123.394 121.223 0.026 0.000 2.421 312 L HA 0.796 5.137 4.340 0.002 0.000 0.263 312 L C 0.400 177.216 176.870 -0.089 0.000 1.122 312 L CA -0.362 54.456 54.840 -0.037 0.000 0.804 312 L CB 1.396 43.464 42.059 0.015 0.000 1.150 312 L HN 0.896 nan 8.230 nan 0.000 0.457 313 S N 0.055 115.681 115.700 -0.124 0.000 2.636 313 S HA 0.470 4.941 4.470 0.002 0.000 0.266 313 S C -1.407 173.146 174.600 -0.078 0.000 1.147 313 S CA -1.118 56.989 58.200 -0.155 0.000 0.815 313 S CB 1.929 64.830 63.200 -0.499 0.000 1.119 313 S HN 0.615 nan 8.310 nan 0.000 0.470 314 E N 0.554 120.734 120.200 -0.033 0.000 2.244 314 E HA 0.526 4.877 4.350 0.002 0.000 0.260 314 E C -1.179 175.412 176.600 -0.015 0.000 0.884 314 E CA -0.502 55.884 56.400 -0.023 0.000 0.777 314 E CB 2.007 31.703 29.700 -0.007 0.000 1.197 314 E HN 0.569 nan 8.360 nan 0.000 0.416 315 Q N 1.351 121.134 119.800 -0.028 0.000 2.553 315 Q HA 0.437 4.778 4.340 0.002 0.000 0.293 315 Q C -0.983 174.996 176.000 -0.036 0.000 1.038 315 Q CA -1.053 54.734 55.803 -0.027 0.000 0.777 315 Q CB 2.579 31.302 28.738 -0.026 0.000 1.487 315 Q HN 0.176 nan 8.270 nan 0.000 0.426 316 K N 1.691 122.068 120.400 -0.038 0.000 2.201 316 K HA 0.162 4.483 4.320 0.002 0.000 0.278 316 K C -0.769 175.802 176.600 -0.049 0.000 1.027 316 K CA -0.450 55.813 56.287 -0.041 0.000 0.909 316 K CB 0.659 33.137 32.500 -0.037 0.000 1.062 316 K HN 0.512 nan 8.250 nan 0.000 0.465 317 D N 1.661 122.031 120.400 -0.051 0.000 2.447 317 D HA 0.030 4.671 4.640 0.002 0.000 0.265 317 D C 0.637 176.905 176.300 -0.053 0.000 1.250 317 D CA -0.343 53.623 54.000 -0.057 0.000 1.046 317 D CB 0.571 41.337 40.800 -0.058 0.000 1.095 317 D HN 0.180 nan 8.370 nan 0.000 0.555 318 K N -0.907 119.460 120.400 -0.054 0.000 2.360 318 K HA -0.094 4.227 4.320 0.002 0.000 0.201 318 K C 0.260 176.835 176.600 -0.042 0.000 1.046 318 K CA 0.906 57.164 56.287 -0.049 0.000 0.945 318 K CB -0.104 32.367 32.500 -0.049 0.000 0.750 318 K HN 0.399 nan 8.250 nan 0.000 0.464 319 D N -0.452 119.923 120.400 -0.041 0.000 2.340 319 D HA 0.043 4.684 4.640 0.002 0.000 0.220 319 D C 1.072 177.352 176.300 -0.034 0.000 1.039 319 D CA 0.538 54.517 54.000 -0.036 0.000 0.866 319 D CB 0.540 41.318 40.800 -0.037 0.000 0.913 319 D HN 0.346 nan 8.370 nan 0.000 0.523 320 G N 1.024 109.803 108.800 -0.035 0.000 2.179 320 G HA2 -0.336 3.625 3.960 0.002 0.000 0.260 320 G HA3 -0.336 3.625 3.960 0.002 0.000 0.260 320 G C 0.489 175.370 174.900 -0.031 0.000 0.977 320 G CA -0.026 45.055 45.100 -0.032 0.000 0.641 320 G HN 0.340 nan 8.290 nan 0.000 0.533 321 K N 1.075 121.454 120.400 -0.034 0.000 2.412 321 K HA 0.547 4.868 4.320 0.002 0.000 0.281 321 K C 0.884 177.463 176.600 -0.034 0.000 1.027 321 K CA 0.312 56.579 56.287 -0.034 0.000 0.989 321 K CB 0.500 32.977 32.500 -0.038 0.000 0.935 321 K HN 0.520 nan 8.250 nan 0.000 0.475 322 A N 5.075 127.877 122.820 -0.030 0.000 2.409 322 A HA 0.284 4.605 4.320 0.002 0.000 0.267 322 A C -0.439 177.125 177.584 -0.034 0.000 1.127 322 A CA -0.365 51.654 52.037 -0.029 0.000 0.795 322 A CB 0.390 19.377 19.000 -0.023 0.000 1.061 322 A HN 0.621 nan 8.150 nan 0.000 0.502 323 R N 2.138 122.615 120.500 -0.039 0.000 2.686 323 R HA 0.377 4.718 4.340 0.002 0.000 0.286 323 R C -1.072 175.199 176.300 -0.048 0.000 0.969 323 R CA -0.665 55.406 56.100 -0.048 0.000 0.898 323 R CB 1.771 32.035 30.300 -0.061 0.000 1.183 323 R HN 0.713 nan 8.270 nan 0.000 0.456 324 K N 3.344 123.714 120.400 -0.049 0.000 2.263 324 K HA 0.386 4.707 4.320 0.002 0.000 0.282 324 K C -0.034 176.516 176.600 -0.084 0.000 1.089 324 K CA -0.153 56.104 56.287 -0.050 0.000 0.907 324 K CB 0.678 33.162 32.500 -0.027 0.000 1.148 324 K HN 0.303 nan 8.250 nan 0.000 0.470 325 L N 2.991 124.155 121.223 -0.099 0.000 2.347 325 L HA 0.634 4.975 4.340 0.002 0.000 0.268 325 L C -0.631 176.137 176.870 -0.170 0.000 1.019 325 L CA -1.572 53.190 54.840 -0.130 0.000 0.806 325 L CB 0.787 42.782 42.059 -0.106 0.000 1.339 325 L HN 0.392 nan 8.230 nan 0.000 0.463 326 L N -1.611 119.500 121.223 -0.187 0.000 2.505 326 L HA 0.666 5.007 4.340 0.002 0.000 0.266 326 L C -0.831 175.933 176.870 -0.176 0.000 0.954 326 L CA -0.131 54.585 54.840 -0.206 0.000 0.852 326 L CB 1.671 43.548 42.059 -0.304 0.000 1.282 326 L HN 0.358 nan 8.230 nan 0.000 0.403 327 T N 2.202 116.621 114.554 -0.225 0.000 2.824 327 T HA 0.463 4.814 4.350 0.002 0.000 0.280 327 T C -1.129 173.445 174.700 -0.211 0.000 0.995 327 T CA -0.105 61.794 62.100 -0.334 0.000 1.009 327 T CB 0.640 68.968 68.868 -0.900 0.000 0.955 327 T HN 0.782 nan 8.240 nan 0.000 0.452 328 H N 3.888 122.817 119.070 -0.235 0.000 2.917 328 H HA 0.282 4.839 4.556 0.002 0.000 0.279 328 H C -2.638 172.593 175.328 -0.163 0.000 1.211 328 H CA -2.361 53.593 56.048 -0.158 0.000 1.534 328 H CB 1.347 31.076 29.762 -0.054 0.000 1.581 328 H HN 0.285 nan 8.280 nan 0.000 0.510 329 P HA 0.054 nan 4.420 nan 0.000 0.273 329 P C -0.344 176.764 177.300 -0.321 0.000 1.428 329 P CA -0.142 62.769 63.100 -0.315 0.000 0.995 329 P CB 0.868 32.248 31.700 -0.534 0.000 1.286 330 D N 2.318 122.565 120.400 -0.256 0.000 2.377 330 D HA 0.100 4.741 4.640 0.002 0.000 0.245 330 D C 1.701 177.935 176.300 -0.109 0.000 1.196 330 D CA -0.432 53.424 54.000 -0.240 0.000 0.962 330 D CB 0.946 41.641 40.800 -0.175 0.000 1.127 330 D HN 0.062 nan 8.370 nan 0.000 0.471 331 R N 0.887 121.343 120.500 -0.072 0.000 2.115 331 R HA -0.121 4.220 4.340 0.002 0.000 0.230 331 R C 1.243 177.262 176.300 -0.469 0.000 1.111 331 R CA 0.890 56.948 56.100 -0.069 0.000 0.976 331 R CB -0.604 29.764 30.300 0.113 0.000 0.870 331 R HN 0.536 nan 8.270 nan 0.000 0.445 332 N N -0.151 118.212 118.700 -0.562 0.000 2.609 332 N HA -0.056 4.685 4.740 0.002 0.000 0.190 332 N C 0.963 176.056 175.510 -0.695 0.000 1.157 332 N CA 1.157 53.565 53.050 -1.069 0.000 0.918 332 N CB -0.080 38.257 38.487 -0.249 0.000 0.978 332 N HN 0.276 nan 8.380 nan 0.000 0.448 333 G N -1.120 107.435 108.800 -0.408 0.000 2.157 333 G HA2 -0.183 3.778 3.960 0.002 0.000 0.239 333 G HA3 -0.183 3.778 3.960 0.002 0.000 0.239 333 G C -0.491 174.314 174.900 -0.159 0.000 0.982 333 G CA 0.175 45.121 45.100 -0.257 0.000 0.650 333 G HN 0.281 nan 8.290 nan 0.000 0.527 334 I N 0.985 121.454 120.570 -0.168 0.000 2.474 334 I HA 0.469 4.640 4.170 0.002 0.000 0.294 334 I C 0.376 176.285 176.117 -0.346 0.000 1.005 334 I CA -1.340 59.779 61.300 -0.302 0.000 1.113 334 I CB 1.796 39.496 38.000 -0.501 0.000 1.289 334 I HN -0.142 nan 8.210 nan 0.000 0.436 335 V N 7.659 127.339 119.914 -0.390 0.000 2.320 335 V HA 0.217 4.338 4.120 0.002 0.000 0.265 335 V C -0.390 175.516 176.094 -0.313 0.000 1.048 335 V CA -0.476 61.621 62.300 -0.339 0.000 0.865 335 V CB -0.137 31.384 31.823 -0.503 0.000 1.043 335 V HN 0.394 nan 8.190 nan 0.000 0.474 336 Y N 2.491 122.689 120.300 -0.170 0.000 2.304 336 Y HA 0.496 5.047 4.550 0.002 0.000 0.327 336 Y C 1.004 176.825 175.900 -0.132 0.000 1.209 336 Y CA -0.282 57.740 58.100 -0.130 0.000 1.299 336 Y CB 1.241 39.644 38.460 -0.095 0.000 1.249 336 Y HN 0.461 nan 8.280 nan 0.000 0.519 337 T N 4.964 119.515 114.554 -0.004 0.000 3.066 337 T HA 0.533 4.885 4.350 0.002 0.000 0.318 337 T C -0.776 173.861 174.700 -0.105 0.000 0.979 337 T CA -0.729 61.324 62.100 -0.078 0.000 1.025 337 T CB 0.103 68.910 68.868 -0.102 0.000 1.002 337 T HN 0.376 nan 8.240 nan 0.000 0.453 338 L N 1.300 122.445 121.223 -0.130 0.000 2.303 338 L HA 0.664 5.005 4.340 0.002 0.000 0.266 338 L C 0.099 176.848 176.870 -0.201 0.000 1.011 338 L CA -1.328 53.398 54.840 -0.189 0.000 0.818 338 L CB 1.144 43.057 42.059 -0.244 0.000 1.326 338 L HN 0.461 nan 8.230 nan 0.000 0.435 339 D N 1.368 121.634 120.400 -0.224 0.000 2.358 339 D HA 0.010 4.651 4.640 0.002 0.000 0.258 339 D C 0.939 177.098 176.300 -0.235 0.000 1.223 339 D CA -0.278 53.605 54.000 -0.195 0.000 0.886 339 D CB 1.160 41.853 40.800 -0.177 0.000 1.120 339 D HN 0.603 nan 8.370 nan 0.000 0.482 340 R N 1.742 122.142 120.500 -0.168 0.000 2.346 340 R HA -0.051 4.290 4.340 0.002 0.000 0.199 340 R C 1.121 177.533 176.300 0.188 0.000 1.015 340 R CA 1.102 57.139 56.100 -0.104 0.000 1.058 340 R CB -0.300 29.787 30.300 -0.354 0.000 0.921 340 R HN 0.376 nan 8.270 nan 0.000 0.475 341 T N -2.711 111.879 114.554 0.060 0.000 3.034 341 T HA 0.026 4.377 4.350 0.002 0.000 0.248 341 T C 0.836 175.597 174.700 0.102 0.000 1.040 341 T CA 0.448 62.627 62.100 0.132 0.000 1.107 341 T CB 0.273 69.172 68.868 0.052 0.000 0.932 341 T HN 0.459 nan 8.240 nan 0.000 0.474 342 D N -0.435 119.898 120.400 -0.111 0.000 2.525 342 D HA 0.302 4.943 4.640 0.002 0.000 0.231 342 D C 1.450 177.420 176.300 -0.551 0.000 1.216 342 D CA 0.311 54.206 54.000 -0.174 0.000 0.813 342 D CB -0.344 40.375 40.800 -0.135 0.000 1.108 342 D HN 0.547 nan 8.370 nan 0.000 0.524 343 G N 0.177 108.367 108.800 -1.017 0.000 2.137 343 G HA2 -0.063 3.898 3.960 0.002 0.000 0.237 343 G HA3 -0.063 3.898 3.960 0.002 0.000 0.237 343 G C 0.481 175.107 174.900 -0.457 0.000 1.002 343 G CA 0.012 44.361 45.100 -1.251 0.000 0.702 343 G HN 0.854 nan 8.290 nan 0.000 0.515 344 A N -0.182 122.432 122.820 -0.344 0.000 2.440 344 A HA 0.682 5.003 4.320 0.002 0.000 0.251 344 A C 0.777 178.254 177.584 -0.178 0.000 1.089 344 A CA -0.158 51.761 52.037 -0.197 0.000 0.779 344 A CB 0.447 19.346 19.000 -0.169 0.000 1.022 344 A HN 0.913 nan 8.150 nan 0.000 0.492 345 L N 2.952 124.096 121.223 -0.132 0.000 2.410 345 L HA 0.143 4.484 4.340 0.002 0.000 0.273 345 L C 0.810 177.603 176.870 -0.128 0.000 1.152 345 L CA -0.142 54.586 54.840 -0.187 0.000 0.855 345 L CB 1.138 43.084 42.059 -0.189 0.000 1.129 345 L HN 0.612 nan 8.230 nan 0.000 0.463 346 V N 0.827 120.665 119.914 -0.128 0.000 3.359 346 V HA 0.158 4.279 4.120 0.002 0.000 0.245 346 V C 0.240 176.277 176.094 -0.094 0.000 1.247 346 V CA 0.760 62.998 62.300 -0.104 0.000 1.145 346 V CB 0.890 32.649 31.823 -0.105 0.000 0.906 346 V HN 0.870 nan 8.190 nan 0.000 0.464 347 S N -0.506 115.133 115.700 -0.101 0.000 2.586 347 S HA 0.774 5.245 4.470 0.002 0.000 0.277 347 S C -1.091 173.426 174.600 -0.137 0.000 1.131 347 S CA 0.035 58.177 58.200 -0.098 0.000 0.848 347 S CB 1.869 65.023 63.200 -0.077 0.000 1.091 347 S HN 1.036 nan 8.310 nan 0.000 0.453 348 A N 2.542 125.256 122.820 -0.177 0.000 2.768 348 A HA 0.666 4.987 4.320 0.002 0.000 0.298 348 A C -0.909 176.513 177.584 -0.270 0.000 1.159 348 A CA -0.742 51.085 52.037 -0.351 0.000 0.783 348 A CB 0.177 18.907 19.000 -0.450 0.000 1.333 348 A HN 0.692 nan 8.150 nan 0.000 0.412 349 N N 1.129 119.710 118.700 -0.199 0.000 2.459 349 N HA 0.382 5.123 4.740 0.002 0.000 0.288 349 N C -0.600 174.828 175.510 -0.137 0.000 1.186 349 N CA -0.483 52.508 53.050 -0.100 0.000 0.917 349 N CB 1.142 39.662 38.487 0.054 0.000 1.219 349 N HN 0.530 nan 8.380 nan 0.000 0.525 350 K N 0.939 121.304 120.400 -0.058 0.000 2.270 350 K HA 0.202 4.524 4.320 0.002 0.000 0.276 350 K C 1.192 177.779 176.600 -0.022 0.000 1.023 350 K CA -0.279 55.974 56.287 -0.058 0.000 0.955 350 K CB 1.071 33.550 32.500 -0.034 0.000 0.975 350 K HN 0.357 nan 8.250 nan 0.000 0.471 351 L N 0.923 122.125 121.223 -0.035 0.000 2.083 351 L HA -0.157 4.184 4.340 0.002 0.000 0.209 351 L C 0.660 177.452 176.870 -0.130 0.000 1.083 351 L CA 1.409 56.235 54.840 -0.023 0.000 0.752 351 L CB -0.069 42.018 42.059 0.046 0.000 0.899 351 L HN 0.732 nan 8.230 nan 0.000 0.433 352 D N -2.383 117.988 120.400 -0.047 0.000 2.661 352 D HA 0.084 4.725 4.640 0.002 0.000 0.228 352 D C -0.160 176.124 176.300 -0.027 0.000 1.183 352 D CA -0.531 53.403 54.000 -0.110 0.000 0.844 352 D CB 1.371 42.127 40.800 -0.072 0.000 1.555 352 D HN 0.079 nan 8.370 nan 0.000 0.453 353 D N -0.295 120.071 120.400 -0.057 0.000 2.371 353 D HA -0.092 4.549 4.640 0.002 0.000 0.221 353 D C 1.302 177.604 176.300 0.002 0.000 0.986 353 D CA 0.840 54.825 54.000 -0.025 0.000 0.899 353 D CB -0.249 40.531 40.800 -0.033 0.000 0.902 353 D HN 0.342 nan 8.370 nan 0.000 0.530 354 T N -2.441 112.145 114.554 0.054 0.000 3.148 354 T HA 0.090 4.441 4.350 0.002 0.000 0.253 354 T C 0.861 175.563 174.700 0.002 0.000 1.134 354 T CA -0.422 61.714 62.100 0.060 0.000 1.051 354 T CB -0.488 68.468 68.868 0.147 0.000 0.959 354 T HN -0.031 nan 8.240 nan 0.000 0.525 355 V N 4.455 124.367 119.914 -0.003 0.000 2.540 355 V HA 0.131 4.252 4.120 0.002 0.000 0.297 355 V C 1.074 177.017 176.094 -0.252 0.000 1.024 355 V CA 0.347 62.529 62.300 -0.196 0.000 1.105 355 V CB -0.015 31.699 31.823 -0.183 0.000 0.938 355 V HN 0.803 nan 8.190 nan 0.000 0.482 356 N N 3.786 122.235 118.700 -0.418 0.000 2.143 356 N HA -0.011 4.730 4.740 0.002 0.000 0.222 356 N C 0.762 175.971 175.510 -0.501 0.000 1.264 356 N CA 0.242 53.010 53.050 -0.472 0.000 0.897 356 N CB 0.610 38.645 38.487 -0.752 0.000 1.092 356 N HN 0.331 nan 8.380 nan 0.000 0.516 357 V N -0.625 118.928 119.914 -0.601 0.000 2.667 357 V HA 0.263 4.384 4.120 0.002 0.000 0.252 357 V C -0.717 175.018 176.094 -0.597 0.000 1.065 357 V CA 1.151 63.015 62.300 -0.728 0.000 1.083 357 V CB -0.405 30.632 31.823 -1.311 0.000 0.692 357 V HN 0.121 nan 8.190 nan 0.000 0.468 358 F N -0.184 119.634 119.950 -0.221 0.000 2.540 358 F HA 0.562 5.090 4.527 0.002 0.000 0.317 358 F C 0.877 176.623 175.800 -0.090 0.000 1.104 358 F CA -1.505 56.420 58.000 -0.126 0.000 0.913 358 F CB 1.790 40.705 39.000 -0.141 0.000 1.170 358 F HN -0.282 nan 8.300 nan 0.000 0.450 359 K N 0.841 121.343 120.400 0.170 0.000 2.057 359 K HA 0.032 4.353 4.320 0.002 0.000 0.206 359 K C 0.429 177.061 176.600 0.053 0.000 1.050 359 K CA 1.204 57.541 56.287 0.084 0.000 0.935 359 K CB 0.016 32.562 32.500 0.076 0.000 0.715 359 K HN 0.781 nan 8.250 nan 0.000 0.439 360 S N -1.842 113.885 115.700 0.045 0.000 2.669 360 S HA 0.285 4.756 4.470 0.002 0.000 0.266 360 S C -1.197 173.354 174.600 -0.081 0.000 1.149 360 S CA -1.093 57.098 58.200 -0.016 0.000 0.842 360 S CB 1.470 64.660 63.200 -0.017 0.000 1.160 360 S HN -0.193 nan 8.310 nan 0.000 0.487 361 V N 2.235 122.085 119.914 -0.107 0.000 2.349 361 V HA 0.421 4.542 4.120 0.002 0.000 0.284 361 V C -0.538 175.519 176.094 -0.062 0.000 1.014 361 V CA -0.566 61.658 62.300 -0.126 0.000 0.826 361 V CB 1.110 32.834 31.823 -0.165 0.000 1.009 361 V HN 0.937 nan 8.190 nan 0.000 0.431 362 D N 4.319 124.699 120.400 -0.034 0.000 2.389 362 D HA 0.055 4.696 4.640 0.002 0.000 0.263 362 D C 1.095 177.406 176.300 0.019 0.000 1.255 362 D CA 0.222 54.219 54.000 -0.005 0.000 0.914 362 D CB 1.144 41.949 40.800 0.009 0.000 1.116 362 D HN 0.483 nan 8.370 nan 0.000 0.502 363 L N 3.449 124.673 121.223 0.002 0.000 2.275 363 L HA -0.125 4.216 4.340 0.002 0.000 0.215 363 L C 2.072 178.969 176.870 0.046 0.000 1.119 363 L CA 0.878 55.723 54.840 0.008 0.000 0.790 363 L CB -0.055 41.989 42.059 -0.024 0.000 0.919 363 L HN 0.247 nan 8.230 nan 0.000 0.443 364 K N -0.853 119.567 120.400 0.033 0.000 2.334 364 K HA -0.009 4.312 4.320 0.002 0.000 0.195 364 K C 1.927 178.564 176.600 0.061 0.000 1.045 364 K CA 0.959 57.260 56.287 0.023 0.000 1.004 364 K CB 0.290 32.773 32.500 -0.028 0.000 0.837 364 K HN 0.266 nan 8.250 nan 0.000 0.510 365 T N -3.645 110.973 114.554 0.107 0.000 3.057 365 T HA 0.166 4.517 4.350 0.002 0.000 0.254 365 T C 1.586 176.478 174.700 0.319 0.000 1.094 365 T CA 0.484 62.698 62.100 0.190 0.000 1.088 365 T CB 0.381 69.310 68.868 0.101 0.000 0.934 365 T HN 0.222 nan 8.240 nan 0.000 0.497 366 G N 1.203 110.157 108.800 0.256 0.000 2.189 366 G HA2 -0.242 3.719 3.960 0.002 0.000 0.267 366 G HA3 -0.242 3.719 3.960 0.002 0.000 0.267 366 G C 0.020 175.049 174.900 0.214 0.000 0.975 366 G CA 0.178 45.453 45.100 0.292 0.000 0.644 366 G HN 0.641 nan 8.290 nan 0.000 0.537 367 Q N 0.822 120.682 119.800 0.100 0.000 2.230 367 Q HA 0.453 4.794 4.340 0.002 0.000 0.248 367 Q C -2.388 173.567 176.000 -0.075 0.000 0.915 367 Q CA -1.722 54.079 55.803 -0.002 0.000 0.900 367 Q CB 1.983 30.723 28.738 0.004 0.000 1.229 367 Q HN 0.364 nan 8.270 nan 0.000 0.439 368 P HA 0.152 nan 4.420 nan 0.000 0.293 368 P C -0.446 176.697 177.300 -0.262 0.000 1.300 368 P CA -0.459 62.373 63.100 -0.447 0.000 0.792 368 P CB 0.985 31.997 31.700 -1.147 0.000 0.925 369 V N 5.588 125.430 119.914 -0.121 0.000 2.403 369 V HA 0.086 4.207 4.120 0.002 0.000 0.265 369 V C 1.260 177.460 176.094 0.177 0.000 1.034 369 V CA -0.026 62.291 62.300 0.027 0.000 1.036 369 V CB -0.919 30.923 31.823 0.032 0.000 1.032 369 V HN 0.454 nan 8.190 nan 0.000 0.478 370 R N 3.216 123.860 120.500 0.240 0.000 2.438 370 R HA 0.240 4.581 4.340 0.002 0.000 0.287 370 R C -0.028 176.412 176.300 0.235 0.000 1.077 370 R CA -0.431 55.886 56.100 0.361 0.000 1.034 370 R CB 0.645 31.160 30.300 0.358 0.000 0.993 370 R HN 0.635 nan 8.270 nan 0.000 0.459 371 D N 4.464 125.001 120.400 0.228 0.000 2.456 371 D HA 0.148 4.789 4.640 0.002 0.000 0.219 371 D C -1.724 174.690 176.300 0.189 0.000 1.126 371 D CA -2.506 51.610 54.000 0.193 0.000 0.890 371 D CB 1.428 42.368 40.800 0.234 0.000 1.025 371 D HN 0.186 nan 8.370 nan 0.000 0.511 372 P HA -0.192 nan 4.420 nan 0.000 0.218 372 P C 1.101 178.422 177.300 0.034 0.000 1.152 372 P CA 0.904 64.055 63.100 0.085 0.000 0.857 372 P CB 0.338 32.064 31.700 0.042 0.000 0.787 373 E N -2.051 118.124 120.200 -0.041 0.000 2.333 373 E HA -0.180 4.171 4.350 0.002 0.000 0.200 373 E C 0.550 176.853 176.600 -0.496 0.000 1.010 373 E CA 1.140 57.372 56.400 -0.279 0.000 0.841 373 E CB -0.196 29.256 29.700 -0.414 0.000 0.757 373 E HN 0.495 nan 8.360 nan 0.000 0.508 374 Y N -1.301 119.055 120.300 0.093 0.000 2.641 374 Y HA 0.298 4.850 4.550 0.002 0.000 0.248 374 Y C 1.094 177.128 175.900 0.223 0.000 1.170 374 Y CA -0.173 57.988 58.100 0.102 0.000 1.201 374 Y CB 0.780 39.236 38.460 -0.007 0.000 1.232 374 Y HN -0.137 nan 8.280 nan 0.000 0.537 375 G N 0.463 109.441 108.800 0.297 0.000 2.621 375 G HA2 0.440 4.401 3.960 0.002 0.000 0.271 375 G HA3 0.440 4.401 3.960 0.002 0.000 0.271 375 G C -0.058 174.864 174.900 0.037 0.000 1.236 375 G CA -0.064 45.184 45.100 0.248 0.000 0.958 375 G HN 0.114 nan 8.290 nan 0.000 0.512 376 T N -2.753 111.648 114.554 -0.256 0.000 2.924 376 T HA 0.822 5.173 4.350 0.002 0.000 0.291 376 T C -0.378 174.272 174.700 -0.084 0.000 1.045 376 T CA -0.864 61.108 62.100 -0.214 0.000 1.015 376 T CB 2.233 70.683 68.868 -0.697 0.000 1.103 376 T HN 1.141 nan 8.240 nan 0.000 0.496 377 R N 0.696 121.248 120.500 0.086 0.000 2.765 377 R HA 0.516 4.857 4.340 0.002 0.000 0.277 377 R C -1.163 175.231 176.300 0.156 0.000 1.028 377 R CA -1.107 55.048 56.100 0.093 0.000 0.860 377 R CB 0.792 31.131 30.300 0.065 0.000 1.270 377 R HN 0.618 nan 8.270 nan 0.000 0.484 378 M N 2.054 121.723 119.600 0.114 0.000 2.246 378 M HA 0.069 4.550 4.480 0.002 0.000 0.327 378 M C -0.220 176.162 176.300 0.138 0.000 1.090 378 M CA 1.571 56.943 55.300 0.119 0.000 1.087 378 M CB -0.226 32.426 32.600 0.086 0.000 1.587 378 M HN 0.766 nan 8.290 nan 0.000 0.444 379 D N 0.827 121.310 120.400 0.139 0.000 3.012 379 D HA -0.242 4.399 4.640 0.002 0.000 0.222 379 D C -0.879 175.540 176.300 0.198 0.000 1.167 379 D CA 1.446 55.526 54.000 0.134 0.000 0.854 379 D CB -1.662 39.197 40.800 0.098 0.000 1.107 379 D HN 0.815 nan 8.370 nan 0.000 0.421 380 H N -0.685 118.437 119.070 0.087 0.000 2.961 380 H HA 0.624 5.181 4.556 0.002 0.000 0.371 380 H C -1.646 173.755 175.328 0.121 0.000 1.190 380 H CA -0.970 55.129 56.048 0.085 0.000 1.138 380 H CB 1.242 31.043 29.762 0.066 0.000 1.816 380 H HN -0.030 nan 8.280 nan 0.000 0.551 381 L N 3.468 124.358 121.223 -0.554 0.000 2.324 381 L HA 0.758 5.099 4.340 0.002 0.000 0.274 381 L C -0.745 175.790 176.870 -0.559 0.000 1.012 381 L CA -0.340 54.286 54.840 -0.356 0.000 0.859 381 L CB 0.385 42.384 42.059 -0.101 0.000 1.224 381 L HN 0.767 nan 8.230 nan 0.000 0.429 382 A N 5.245 127.893 122.820 -0.287 0.000 2.363 382 A HA 0.640 4.961 4.320 0.002 0.000 0.270 382 A C -0.236 177.405 177.584 0.096 0.000 1.121 382 A CA -0.287 51.707 52.037 -0.072 0.000 0.800 382 A CB 0.255 19.304 19.000 0.083 0.000 1.052 382 A HN 0.723 nan 8.150 nan 0.000 0.493 383 K N 1.253 121.731 120.400 0.130 0.000 2.375 383 K HA 0.406 4.727 4.320 0.002 0.000 0.249 383 K C -1.129 175.650 176.600 0.298 0.000 0.942 383 K CA -0.919 55.492 56.287 0.207 0.000 0.806 383 K CB 1.628 34.215 32.500 0.144 0.000 1.227 383 K HN 0.711 nan 8.250 nan 0.000 0.430 384 D N 1.530 122.141 120.400 0.352 0.000 2.699 384 D HA -0.188 4.453 4.640 0.002 0.000 0.239 384 D C -0.465 175.972 176.300 0.228 0.000 1.136 384 D CA 0.948 55.151 54.000 0.337 0.000 0.668 384 D CB -0.933 40.047 40.800 0.299 0.000 1.060 384 D HN 0.417 nan 8.370 nan 0.000 0.429 385 I N 0.403 121.079 120.570 0.176 0.000 2.428 385 I HA 0.200 4.371 4.170 0.002 0.000 0.289 385 I C 0.774 176.795 176.117 -0.159 0.000 1.019 385 I CA -0.214 61.102 61.300 0.026 0.000 1.351 385 I CB 1.364 39.434 38.000 0.115 0.000 1.412 385 I HN 0.053 nan 8.210 nan 0.000 0.513 386 c N 6.674 125.064 118.600 -0.351 0.000 2.482 386 c HA 0.483 5.054 4.570 0.002 0.000 0.317 386 c C -2.399 171.257 174.090 -0.724 0.000 1.197 386 c CA -1.383 54.677 56.329 -0.448 0.000 1.432 386 c CB 1.747 44.077 42.510 -0.300 0.000 2.062 386 c HN 0.457 nan 8.230 nan 0.000 0.471 387 P HA 0.303 nan 4.420 nan 0.000 0.276 387 P C -0.169 177.019 177.300 -0.187 0.000 1.261 387 P CA -0.098 62.471 63.100 -0.885 0.000 0.800 387 P CB 0.666 31.691 31.700 -1.125 0.000 1.066 388 S N 0.014 115.717 115.700 0.004 0.000 2.661 388 S HA 0.414 4.885 4.470 0.002 0.000 0.265 388 S C 1.459 176.258 174.600 0.332 0.000 1.225 388 S CA 0.078 58.367 58.200 0.148 0.000 0.986 388 S CB -0.037 63.208 63.200 0.074 0.000 1.008 388 S HN 0.442 nan 8.310 nan 0.000 0.565 389 A N 0.454 123.511 122.820 0.394 0.000 2.032 389 A HA -0.079 4.243 4.320 0.002 0.000 0.221 389 A C 2.138 180.076 177.584 0.589 0.000 1.165 389 A CA 1.619 53.937 52.037 0.468 0.000 0.645 389 A CB -1.067 18.226 19.000 0.489 0.000 0.807 389 A HN 0.834 nan 8.150 nan 0.000 0.453 390 M N -0.841 119.026 119.600 0.445 0.000 2.557 390 M HA 0.137 4.618 4.480 0.002 0.000 0.259 390 M C 1.219 177.795 176.300 0.461 0.000 1.086 390 M CA 0.666 56.274 55.300 0.514 0.000 1.096 390 M CB -0.674 32.090 32.600 0.273 0.000 1.424 390 M HN 0.599 nan 8.290 nan 0.000 0.488 391 G N -0.167 108.842 108.800 0.348 0.000 2.880 391 G HA2 -0.275 3.686 3.960 0.002 0.000 0.617 391 G HA3 -0.275 3.686 3.960 0.002 0.000 0.617 391 G C -0.431 174.656 174.900 0.311 0.000 1.493 391 G CA -0.640 44.575 45.100 0.191 0.000 0.916 391 G HN 0.311 nan 8.290 nan 0.000 0.553 392 Y N 1.079 121.366 120.300 -0.021 0.000 2.529 392 Y HA 0.245 4.796 4.550 0.002 0.000 0.290 392 Y C 1.440 177.385 175.900 0.074 0.000 1.177 392 Y CA 0.884 58.992 58.100 0.013 0.000 1.305 392 Y CB 0.006 38.434 38.460 -0.054 0.000 1.047 392 Y HN 0.692 nan 8.280 nan 0.000 0.522 393 H N -0.394 118.758 119.070 0.137 0.000 3.137 393 H HA 0.231 4.788 4.556 0.002 0.000 0.336 393 H C -1.128 174.197 175.328 -0.004 0.000 1.055 393 H CA -0.393 55.685 56.048 0.050 0.000 1.349 393 H CB 1.177 30.956 29.762 0.028 0.000 1.939 393 H HN 0.078 nan 8.280 nan 0.000 0.487 394 N N 0.999 119.661 118.700 -0.064 0.000 3.178 394 N HA -0.011 4.730 4.740 0.002 0.000 0.352 394 N C 1.147 176.667 175.510 0.017 0.000 1.423 394 N CA -0.286 52.684 53.050 -0.133 0.000 0.698 394 N CB 1.189 39.157 38.487 -0.865 0.000 1.400 394 N HN 0.675 nan 8.380 nan 0.000 0.586 395 Q N 0.804 120.582 119.800 -0.036 0.000 2.376 395 Q HA -0.070 4.271 4.340 0.002 0.000 0.211 395 Q C 0.150 176.433 176.000 0.471 0.000 0.986 395 Q CA 0.963 56.924 55.803 0.264 0.000 0.886 395 Q CB -0.912 28.071 28.738 0.409 0.000 0.927 395 Q HN 0.609 nan 8.270 nan 0.000 0.457 396 G N 1.018 109.954 108.800 0.226 0.000 2.391 396 G HA2 -0.120 3.841 3.960 0.002 0.000 0.234 396 G HA3 -0.120 3.841 3.960 0.002 0.000 0.234 396 G C -0.867 174.294 174.900 0.435 0.000 1.284 396 G CA -0.152 45.162 45.100 0.358 0.000 0.873 396 G HN 0.430 nan 8.290 nan 0.000 0.549 397 H N 2.174 121.355 119.070 0.186 0.000 2.581 397 H HA 0.262 4.819 4.556 0.002 0.000 0.308 397 H C -0.294 175.011 175.328 -0.039 0.000 1.040 397 H CA -0.670 55.246 56.048 -0.220 0.000 1.231 397 H CB 0.720 29.894 29.762 -0.980 0.000 1.396 397 H HN 0.471 nan 8.280 nan 0.000 0.467 398 D N 1.945 122.434 120.400 0.147 0.000 2.425 398 D HA 0.187 4.828 4.640 0.002 0.000 0.274 398 D C 0.316 176.839 176.300 0.371 0.000 1.242 398 D CA -0.186 53.992 54.000 0.296 0.000 1.060 398 D CB 0.796 41.778 40.800 0.304 0.000 1.112 398 D HN 0.614 nan 8.370 nan 0.000 0.561 399 S N -1.571 114.391 115.700 0.437 0.000 2.651 399 S HA 0.591 5.062 4.470 0.002 0.000 0.279 399 S C -1.518 173.407 174.600 0.542 0.000 1.148 399 S CA -0.943 57.550 58.200 0.488 0.000 0.837 399 S CB 1.842 65.343 63.200 0.502 0.000 1.138 399 S HN 0.494 nan 8.310 nan 0.000 0.478 400 Y N 0.955 121.420 120.300 0.276 0.000 2.386 400 Y HA 0.503 5.054 4.550 0.002 0.000 0.334 400 Y C -1.514 174.337 175.900 -0.080 0.000 1.002 400 Y CA -0.728 57.336 58.100 -0.060 0.000 1.068 400 Y CB 1.714 39.980 38.460 -0.323 0.000 1.203 400 Y HN 0.846 nan 8.280 nan 0.000 0.443 401 D N 8.257 128.222 120.400 -0.725 0.000 2.380 401 D HA 0.260 4.901 4.640 0.002 0.000 0.230 401 D C -2.082 173.369 176.300 -1.414 0.000 1.154 401 D CA -2.180 51.322 54.000 -0.828 0.000 0.859 401 D CB 2.057 42.764 40.800 -0.156 0.000 1.045 401 D HN 0.404 nan 8.370 nan 0.000 0.495 402 P HA -0.097 nan 4.420 nan 0.000 0.220 402 P C 1.275 178.253 177.300 -0.536 0.000 1.148 402 P CA 0.803 63.403 63.100 -0.833 0.000 0.803 402 P CB 0.451 31.864 31.700 -0.479 0.000 0.782 403 K N -0.208 119.897 120.400 -0.492 0.000 2.076 403 K HA -0.017 4.304 4.320 0.002 0.000 0.204 403 K C 1.972 178.440 176.600 -0.220 0.000 1.051 403 K CA 1.063 57.196 56.287 -0.257 0.000 0.949 403 K CB 0.016 32.422 32.500 -0.156 0.000 0.726 403 K HN 0.048 nan 8.250 nan 0.000 0.443 404 R N 0.414 120.754 120.500 -0.267 0.000 2.276 404 R HA 0.037 4.378 4.340 0.002 0.000 0.196 404 R C -0.117 176.018 176.300 -0.275 0.000 0.961 404 R CA 0.245 56.228 56.100 -0.195 0.000 1.024 404 R CB 0.212 30.451 30.300 -0.101 0.000 0.940 404 R HN 0.242 nan 8.270 nan 0.000 0.480 405 E N 0.263 120.198 120.200 -0.441 0.000 2.476 405 E HA -0.212 4.139 4.350 0.002 0.000 0.251 405 E C -1.134 175.259 176.600 -0.344 0.000 1.130 405 E CA 0.217 56.407 56.400 -0.350 0.000 0.736 405 E CB -1.015 28.604 29.700 -0.135 0.000 1.298 405 E HN 0.046 nan 8.360 nan 0.000 0.400 406 L N 0.431 121.291 121.223 -0.606 0.000 2.346 406 L HA 0.527 4.868 4.340 0.002 0.000 0.276 406 L C -0.352 176.057 176.870 -0.769 0.000 1.006 406 L CA -0.166 54.306 54.840 -0.615 0.000 0.817 406 L CB 1.054 42.703 42.059 -0.683 0.000 1.272 406 L HN 0.000 nan 8.230 nan 0.000 0.421 407 F N 3.410 123.165 119.950 -0.325 0.000 2.415 407 F HA 0.465 4.993 4.527 0.002 0.000 0.348 407 F C -0.344 175.242 175.800 -0.356 0.000 1.119 407 F CA -0.293 57.625 58.000 -0.137 0.000 1.069 407 F CB 0.845 39.894 39.000 0.081 0.000 1.124 407 F HN 0.176 nan 8.300 nan 0.000 0.472 408 F N 4.308 124.414 119.950 0.260 0.000 2.334 408 F HA 0.489 5.017 4.527 0.002 0.000 0.367 408 F C -0.011 175.895 175.800 0.177 0.000 1.115 408 F CA -0.696 57.387 58.000 0.139 0.000 1.116 408 F CB 0.625 39.736 39.000 0.185 0.000 1.230 408 F HN 0.218 nan 8.300 nan 0.000 0.484 409 M N 2.368 122.116 119.600 0.245 0.000 2.404 409 M HA 0.526 5.007 4.480 0.002 0.000 0.338 409 M C 0.444 176.821 176.300 0.128 0.000 1.150 409 M CA -0.754 54.688 55.300 0.238 0.000 1.016 409 M CB 1.825 34.565 32.600 0.232 0.000 1.672 409 M HN 0.676 nan 8.290 nan 0.000 0.448 410 G N 4.080 112.929 108.800 0.082 0.000 2.393 410 G HA2 0.525 4.486 3.960 0.002 0.000 0.311 410 G HA3 0.525 4.486 3.960 0.002 0.000 0.311 410 G C -0.302 174.504 174.900 -0.156 0.000 1.067 410 G CA -0.437 44.637 45.100 -0.043 0.000 1.000 410 G HN 0.503 nan 8.290 nan 0.000 0.422 411 I N 1.574 122.104 120.570 -0.067 0.000 2.664 411 I HA 0.362 4.533 4.170 0.002 0.000 0.308 411 I C -0.349 175.765 176.117 -0.005 0.000 0.984 411 I CA -1.312 59.953 61.300 -0.058 0.000 1.213 411 I CB 1.583 39.547 38.000 -0.059 0.000 1.379 411 I HN 0.243 nan 8.210 nan 0.000 0.501 412 N N 1.656 120.365 118.700 0.016 0.000 2.399 412 N HA 0.285 5.026 4.740 0.002 0.000 0.295 412 N C -0.787 174.669 175.510 -0.090 0.000 1.048 412 N CA -0.384 52.731 53.050 0.107 0.000 0.886 412 N CB 0.923 39.566 38.487 0.260 0.000 1.185 412 N HN 0.477 nan 8.380 nan 0.000 0.487 413 H N 1.819 120.788 119.070 -0.169 0.000 2.418 413 H HA 0.538 5.095 4.556 0.002 0.000 0.238 413 H C -1.138 174.130 175.328 -0.100 0.000 1.403 413 H CA -0.307 55.542 56.048 -0.331 0.000 1.419 413 H CB -0.374 29.233 29.762 -0.258 0.000 1.463 413 H HN 0.443 nan 8.280 nan 0.000 0.515 414 I N 2.822 123.365 120.570 -0.046 0.000 2.534 414 I HA 0.301 4.472 4.170 0.002 0.000 0.288 414 I C -0.433 175.672 176.117 -0.021 0.000 1.077 414 I CA -0.638 60.632 61.300 -0.049 0.000 1.051 414 I CB 1.682 39.693 38.000 0.018 0.000 1.234 414 I HN 0.396 nan 8.210 nan 0.000 0.425 415 c N 5.570 124.014 118.600 -0.259 0.000 2.564 415 c HA 0.880 5.451 4.570 0.002 0.000 0.381 415 c C -0.009 173.690 174.090 -0.652 0.000 1.297 415 c CA -0.606 55.524 56.329 -0.331 0.000 1.846 415 c CB 1.718 44.077 42.510 -0.252 0.000 2.198 415 c HN 0.888 nan 8.230 nan 0.000 0.507 416 M N 0.154 119.508 119.600 -0.410 0.000 2.578 416 M HA 0.612 5.093 4.480 0.002 0.000 0.276 416 M C -2.322 174.051 176.300 0.122 0.000 1.245 416 M CA -0.265 54.897 55.300 -0.230 0.000 0.871 416 M CB 1.865 34.508 32.600 0.072 0.000 1.722 416 M HN 0.357 nan 8.290 nan 0.000 0.473 417 D N 1.498 122.068 120.400 0.283 0.000 2.181 417 D HA 0.582 5.223 4.640 0.002 0.000 0.248 417 D C -1.752 174.767 176.300 0.366 0.000 1.020 417 D CA 0.401 54.601 54.000 0.333 0.000 0.891 417 D CB 1.892 42.883 40.800 0.318 0.000 1.187 417 D HN 0.616 nan 8.370 nan 0.000 0.443 418 W N 1.896 123.258 121.300 0.103 0.000 3.274 418 W HA 0.368 5.029 4.660 0.002 0.000 0.327 418 W C -1.648 174.896 176.519 0.041 0.000 1.172 418 W CA -0.637 56.764 57.345 0.094 0.000 1.217 418 W CB 1.502 31.020 29.460 0.097 0.000 1.376 418 W HN 0.447 nan 8.180 nan 0.000 0.507 419 E N 7.537 127.786 120.200 0.081 0.000 2.349 419 E HA 0.349 4.700 4.350 0.002 0.000 0.290 419 E C -2.726 173.874 176.600 0.000 0.000 0.901 419 E CA -1.402 55.087 56.400 0.149 0.000 0.800 419 E CB 2.938 32.700 29.700 0.103 0.000 1.303 419 E HN -0.007 nan 8.360 nan 0.000 0.397 420 P HA 0.375 nan 4.420 nan 0.000 0.279 420 P C -0.852 176.483 177.300 0.058 0.000 1.282 420 P CA -0.332 62.740 63.100 -0.046 0.000 0.788 420 P CB 0.484 32.239 31.700 0.092 0.000 1.139 421 F N -3.052 116.892 119.950 -0.011 0.000 2.678 421 F HA 0.483 5.011 4.527 0.002 0.000 0.308 421 F C -0.833 174.962 175.800 -0.009 0.000 1.118 421 F CA -1.601 56.394 58.000 -0.009 0.000 0.959 421 F CB 0.378 39.358 39.000 -0.033 0.000 1.305 421 F HN -0.024 nan 8.300 nan 0.000 0.443 422 M N 3.997 123.767 119.600 0.284 0.000 2.240 422 M HA 0.659 5.140 4.480 0.002 0.000 0.333 422 M C -0.343 176.133 176.300 0.294 0.000 1.110 422 M CA -0.333 55.085 55.300 0.196 0.000 1.173 422 M CB 0.877 33.567 32.600 0.150 0.000 1.458 422 M HN 0.902 nan 8.290 nan 0.000 0.458 423 L N 0.796 122.149 121.223 0.216 0.000 2.731 423 L HA 0.690 5.031 4.340 0.002 0.000 0.256 423 L C -2.994 174.053 176.870 0.294 0.000 0.947 423 L CA -1.580 53.411 54.840 0.252 0.000 0.914 423 L CB 1.740 43.984 42.059 0.307 0.000 1.470 423 L HN 0.392 nan 8.230 nan 0.000 0.421 424 P HA 0.250 nan 4.420 nan 0.000 0.274 424 P C -1.784 175.687 177.300 0.284 0.000 1.246 424 P CA 0.016 63.254 63.100 0.230 0.000 0.795 424 P CB 0.360 32.130 31.700 0.115 0.000 1.006 425 Y N 1.048 121.351 120.300 0.005 0.000 2.331 425 Y HA 0.446 4.997 4.550 0.002 0.000 0.338 425 Y C -0.223 175.560 175.900 -0.194 0.000 0.976 425 Y CA -0.630 57.291 58.100 -0.299 0.000 1.137 425 Y CB 1.150 39.149 38.460 -0.768 0.000 1.172 425 Y HN 0.182 nan 8.280 nan 0.000 0.478 426 R N 5.493 125.455 120.500 -0.896 0.000 2.422 426 R HA 0.568 4.910 4.340 0.002 0.000 0.307 426 R C -0.582 175.173 176.300 -0.909 0.000 1.004 426 R CA -0.968 54.708 56.100 -0.705 0.000 0.882 426 R CB 1.483 31.595 30.300 -0.315 0.000 1.164 426 R HN 0.874 nan 8.270 nan 0.000 0.489 427 A N 1.391 123.668 122.820 -0.904 0.000 2.598 427 A HA 0.296 4.617 4.320 0.002 0.000 0.239 427 A C 1.398 178.792 177.584 -0.317 0.000 1.032 427 A CA 1.446 53.180 52.037 -0.504 0.000 0.760 427 A CB -0.284 18.622 19.000 -0.156 0.000 0.946 427 A HN 1.050 nan 8.150 nan 0.000 0.512 428 G N 1.375 110.022 108.800 -0.255 0.000 2.213 428 G HA2 -0.179 3.783 3.960 0.002 0.000 0.226 428 G HA3 -0.179 3.783 3.960 0.002 0.000 0.226 428 G C 0.149 174.905 174.900 -0.240 0.000 0.992 428 G CA 0.432 45.408 45.100 -0.206 0.000 0.632 428 G HN 0.961 nan 8.290 nan 0.000 0.511 429 Q N -0.667 118.974 119.800 -0.265 0.000 2.297 429 Q HA 0.676 5.017 4.340 0.002 0.000 0.268 429 Q C -0.438 175.458 176.000 -0.174 0.000 1.045 429 Q CA -1.041 54.648 55.803 -0.190 0.000 0.861 429 Q CB 1.481 30.153 28.738 -0.109 0.000 1.344 429 Q HN 0.147 nan 8.270 nan 0.000 0.452 430 F N 1.009 120.940 119.950 -0.032 0.000 2.553 430 F HA -0.004 4.524 4.527 0.002 0.000 0.356 430 F C 0.477 176.347 175.800 0.117 0.000 1.142 430 F CA 0.632 58.631 58.000 -0.001 0.000 1.322 430 F CB 0.271 39.225 39.000 -0.076 0.000 1.126 430 F HN 0.442 nan 8.300 nan 0.000 0.599 431 F N 3.291 123.305 119.950 0.106 0.000 2.566 431 F HA 0.377 4.905 4.527 0.001 0.000 0.347 431 F C -0.168 175.617 175.800 -0.025 0.000 1.515 431 F CA -0.501 57.548 58.000 0.081 0.000 1.103 431 F CB -0.353 38.761 39.000 0.191 0.000 1.385 431 F HN 0.174 nan 8.300 nan 0.000 0.560 432 V N 1.058 120.815 119.914 -0.262 0.000 2.326 432 V HA 0.223 4.344 4.120 0.002 0.000 0.238 432 V C 1.723 177.390 176.094 -0.712 0.000 1.038 432 V CA 1.232 63.102 62.300 -0.716 0.000 1.032 432 V CB -1.063 30.158 31.823 -1.003 0.000 0.675 432 V HN 0.707 nan 8.190 nan 0.000 0.467 433 G N 0.529 108.855 108.800 -0.790 0.000 2.298 433 G HA2 0.177 4.138 3.960 0.002 0.000 0.287 433 G HA3 0.177 4.138 3.960 0.002 0.000 0.287 433 G C -0.071 173.954 174.900 -1.458 0.000 1.075 433 G CA 0.482 44.734 45.100 -1.413 0.000 0.960 433 G HN 1.536 nan 8.290 nan 0.000 0.502 434 A N -1.135 120.929 122.820 -1.261 0.000 2.565 434 A HA 0.887 5.208 4.320 0.002 0.000 0.298 434 A C -0.322 177.040 177.584 -0.369 0.000 1.062 434 A CA 0.547 52.143 52.037 -0.735 0.000 0.723 434 A CB 1.298 19.869 19.000 -0.715 0.000 1.282 434 A HN 1.872 nan 8.150 nan 0.000 0.400 435 T N 2.470 116.916 114.554 -0.181 0.000 2.786 435 T HA 0.638 4.989 4.350 0.002 0.000 0.283 435 T C -0.697 173.928 174.700 -0.126 0.000 0.992 435 T CA -0.254 61.814 62.100 -0.053 0.000 0.954 435 T CB -0.262 68.654 68.868 0.080 0.000 0.934 435 T HN 0.543 nan 8.240 nan 0.000 0.440 436 L N 4.302 125.492 121.223 -0.054 0.000 2.335 436 L HA 0.737 5.078 4.340 0.002 0.000 0.268 436 L C 0.062 177.004 176.870 0.120 0.000 1.016 436 L CA -0.782 54.087 54.840 0.048 0.000 0.805 436 L CB 1.531 43.677 42.059 0.144 0.000 1.311 436 L HN 0.797 nan 8.230 nan 0.000 0.456 437 N N 0.452 119.257 118.700 0.176 0.000 2.572 437 N HA 0.530 5.271 4.740 0.002 0.000 0.287 437 N C -1.639 174.005 175.510 0.224 0.000 1.136 437 N CA -0.264 52.915 53.050 0.215 0.000 0.900 437 N CB 0.905 39.538 38.487 0.243 0.000 1.484 437 N HN 0.513 nan 8.380 nan 0.000 0.526 438 M N 2.542 122.239 119.600 0.162 0.000 2.644 438 M HA 0.590 5.071 4.480 0.002 0.000 0.316 438 M C -1.081 175.289 176.300 0.116 0.000 1.200 438 M CA -0.786 54.484 55.300 -0.050 0.000 0.944 438 M CB 1.660 34.225 32.600 -0.058 0.000 1.691 438 M HN 0.599 nan 8.290 nan 0.000 0.471 439 Y N -1.897 118.418 120.300 0.024 0.000 2.750 439 Y HA 0.679 5.230 4.550 0.002 0.000 0.335 439 Y C -3.183 172.593 175.900 -0.207 0.000 1.252 439 Y CA -2.983 55.042 58.100 -0.124 0.000 1.064 439 Y CB -0.441 37.899 38.460 -0.199 0.000 1.321 439 Y HN 0.361 nan 8.280 nan 0.000 0.451 440 P HA 0.222 nan 4.420 nan 0.000 0.269 440 P C 0.183 177.434 177.300 -0.083 0.000 1.215 440 P CA 0.459 63.487 63.100 -0.120 0.000 0.780 440 P CB 0.697 32.312 31.700 -0.143 0.000 0.898 441 G N 2.285 110.929 108.800 -0.260 0.000 2.616 441 G HA2 0.179 4.140 3.960 0.002 0.000 0.268 441 G HA3 0.179 4.140 3.960 0.002 0.000 0.268 441 G C -1.663 173.190 174.900 -0.079 0.000 1.213 441 G CA -1.183 43.607 45.100 -0.517 0.000 0.926 441 G HN 0.303 nan 8.290 nan 0.000 0.523 442 P HA -0.130 nan 4.420 nan 0.000 0.218 442 P C 1.426 178.824 177.300 0.164 0.000 1.152 442 P CA 1.581 64.750 63.100 0.115 0.000 0.857 442 P CB 0.157 31.917 31.700 0.099 0.000 0.787 443 K N -1.152 119.455 120.400 0.345 0.000 2.487 443 K HA 0.173 4.494 4.320 0.002 0.000 0.192 443 K C 1.320 177.932 176.600 0.020 0.000 1.027 443 K CA 0.036 56.358 56.287 0.059 0.000 1.054 443 K CB -0.045 32.332 32.500 -0.205 0.000 0.824 443 K HN 0.168 nan 8.250 nan 0.000 0.510 444 G N 0.455 109.331 108.800 0.126 0.000 2.613 444 G HA2 0.043 4.004 3.960 0.002 0.000 0.303 444 G HA3 0.043 4.004 3.960 0.002 0.000 0.303 444 G C -1.245 173.650 174.900 -0.007 0.000 1.312 444 G CA -0.463 44.664 45.100 0.046 0.000 1.036 444 G HN -0.009 nan 8.290 nan 0.000 0.513 445 D N -0.523 119.853 120.400 -0.039 0.000 2.441 445 D HA 0.114 4.755 4.640 0.002 0.000 0.221 445 D C 1.319 177.563 176.300 -0.094 0.000 1.156 445 D CA -0.422 53.550 54.000 -0.046 0.000 0.896 445 D CB 0.884 41.665 40.800 -0.032 0.000 1.028 445 D HN 0.422 nan 8.370 nan 0.000 0.509 446 R N 2.570 123.002 120.500 -0.112 0.000 2.237 446 R HA -0.089 4.252 4.340 0.002 0.000 0.219 446 R C 1.654 177.841 176.300 -0.189 0.000 1.080 446 R CA 0.938 56.902 56.100 -0.226 0.000 0.995 446 R CB 0.296 30.492 30.300 -0.173 0.000 0.875 446 R HN 0.435 nan 8.270 nan 0.000 0.462 447 Q N 0.389 120.158 119.800 -0.051 0.000 1.990 447 Q HA -0.057 4.284 4.340 0.002 0.000 0.200 447 Q C 1.036 177.121 176.000 0.141 0.000 0.980 447 Q CA 1.306 57.133 55.803 0.040 0.000 0.832 447 Q CB -0.128 28.627 28.738 0.029 0.000 0.897 447 Q HN 0.419 nan 8.270 nan 0.000 0.427 448 N N -0.358 118.410 118.700 0.114 0.000 2.322 448 N HA -0.019 4.722 4.740 0.002 0.000 0.194 448 N C -0.603 175.073 175.510 0.276 0.000 1.126 448 N CA -0.030 53.125 53.050 0.175 0.000 0.845 448 N CB 0.241 38.792 38.487 0.107 0.000 0.976 448 N HN 0.183 nan 8.380 nan 0.000 0.475 449 Y N 0.748 121.072 120.300 0.040 0.000 3.027 449 Y HA -0.286 4.265 4.550 0.002 0.000 0.195 449 Y C -0.003 175.918 175.900 0.035 0.000 1.381 449 Y CA 0.574 58.701 58.100 0.044 0.000 1.015 449 Y CB -1.901 36.599 38.460 0.066 0.000 1.329 449 Y HN 0.153 nan 8.280 nan 0.000 0.462 450 E N -0.523 119.689 120.200 0.020 0.000 2.390 450 E HA 0.607 4.958 4.350 0.002 0.000 0.277 450 E C 0.462 176.986 176.600 -0.126 0.000 0.939 450 E CA -0.520 55.815 56.400 -0.109 0.000 0.769 450 E CB 2.259 31.875 29.700 -0.141 0.000 1.251 450 E HN 0.379 nan 8.360 nan 0.000 0.450 451 G N 1.873 110.562 108.800 -0.185 0.000 2.270 451 G HA2 -0.161 3.800 3.960 0.002 0.000 0.224 451 G HA3 -0.161 3.800 3.960 0.002 0.000 0.224 451 G C 0.211 175.096 174.900 -0.025 0.000 1.079 451 G CA -0.400 44.635 45.100 -0.108 0.000 0.807 451 G HN 0.320 nan 8.290 nan 0.000 0.492 452 L N -0.180 121.038 121.223 -0.007 0.000 2.592 452 L HA 0.378 4.719 4.340 0.002 0.000 0.227 452 L C 1.486 178.443 176.870 0.145 0.000 1.127 452 L CA 1.661 56.546 54.840 0.074 0.000 0.884 452 L CB -0.764 41.342 42.059 0.079 0.000 1.065 452 L HN 0.601 nan 8.230 nan 0.000 0.457 453 G N -0.167 108.691 108.800 0.098 0.000 2.766 453 G HA2 0.672 4.633 3.960 0.002 0.000 0.288 453 G HA3 0.672 4.633 3.960 0.002 0.000 0.288 453 G C -1.337 173.561 174.900 -0.005 0.000 1.408 453 G CA -0.241 44.916 45.100 0.095 0.000 0.852 453 G HN 0.161 nan 8.290 nan 0.000 0.487 454 Q N -1.490 118.301 119.800 -0.015 0.000 2.647 454 Q HA 0.596 4.937 4.340 0.002 0.000 0.283 454 Q C -1.930 174.050 176.000 -0.034 0.000 0.943 454 Q CA -0.914 54.860 55.803 -0.048 0.000 0.813 454 Q CB 2.294 30.948 28.738 -0.139 0.000 1.477 454 Q HN 0.740 nan 8.270 nan 0.000 0.393 455 I N 0.588 121.160 120.570 0.004 0.000 2.533 455 I HA 0.573 4.744 4.170 0.002 0.000 0.290 455 I C -1.816 174.342 176.117 0.068 0.000 1.056 455 I CA -0.544 60.760 61.300 0.007 0.000 1.057 455 I CB 1.712 39.658 38.000 -0.089 0.000 1.240 455 I HN 0.662 nan 8.210 nan 0.000 0.423 456 K N 5.786 126.156 120.400 -0.049 0.000 2.443 456 K HA 0.802 5.123 4.320 0.002 0.000 0.251 456 K C -1.253 175.101 176.600 -0.411 0.000 0.972 456 K CA -0.943 55.223 56.287 -0.202 0.000 0.833 456 K CB 2.214 34.745 32.500 0.051 0.000 1.317 456 K HN 0.557 nan 8.250 nan 0.000 0.441 457 A N 1.761 124.108 122.820 -0.789 0.000 2.288 457 A HA 0.518 4.839 4.320 0.002 0.000 0.320 457 A C -1.639 175.755 177.584 -0.317 0.000 1.217 457 A CA -0.372 51.226 52.037 -0.733 0.000 0.840 457 A CB 0.194 18.484 19.000 -1.183 0.000 1.179 457 A HN 0.713 nan 8.150 nan 0.000 0.504 458 Y N 3.127 123.186 120.300 -0.402 0.000 2.512 458 Y HA 0.540 5.091 4.550 0.002 0.000 0.348 458 Y C -0.775 174.989 175.900 -0.225 0.000 0.990 458 Y CA -1.115 56.708 58.100 -0.462 0.000 1.033 458 Y CB 1.677 39.778 38.460 -0.598 0.000 1.259 458 Y HN 0.636 nan 8.280 nan 0.000 0.461 459 N N 3.626 121.771 118.700 -0.926 0.000 2.417 459 N HA 0.351 5.092 4.740 0.002 0.000 0.274 459 N C 0.043 174.862 175.510 -1.152 0.000 0.987 459 N CA 0.503 53.136 53.050 -0.694 0.000 0.912 459 N CB 2.137 40.373 38.487 -0.420 0.000 1.177 459 N HN 0.972 nan 8.380 nan 0.000 0.490 460 A N 4.523 126.978 122.820 -0.608 0.000 1.969 460 A HA -0.056 4.265 4.320 0.002 0.000 0.218 460 A C 1.812 179.226 177.584 -0.282 0.000 1.169 460 A CA 0.917 52.689 52.037 -0.441 0.000 0.635 460 A CB -0.157 18.790 19.000 -0.088 0.000 0.810 460 A HN 0.701 nan 8.150 nan 0.000 0.445 461 I N -0.674 119.760 120.570 -0.226 0.000 2.400 461 I HA -0.073 4.098 4.170 0.002 0.000 0.248 461 I C 2.313 178.333 176.117 -0.162 0.000 1.109 461 I CA 1.608 62.815 61.300 -0.155 0.000 1.425 461 I CB -1.833 36.099 38.000 -0.113 0.000 1.094 461 I HN 0.183 nan 8.210 nan 0.000 0.425 462 T N 0.226 114.658 114.554 -0.204 0.000 2.851 462 T HA 0.113 4.464 4.350 0.002 0.000 0.262 462 T C 1.567 176.165 174.700 -0.169 0.000 1.043 462 T CA 1.401 63.403 62.100 -0.165 0.000 1.140 462 T CB -0.193 68.578 68.868 -0.162 0.000 0.872 462 T HN 0.560 nan 8.240 nan 0.000 0.446 463 G N 1.702 110.318 108.800 -0.305 0.000 2.157 463 G HA2 -0.191 3.770 3.960 0.002 0.000 0.248 463 G HA3 -0.191 3.770 3.960 0.002 0.000 0.248 463 G C -0.351 174.473 174.900 -0.126 0.000 0.979 463 G CA 0.046 45.039 45.100 -0.178 0.000 0.650 463 G HN 0.471 nan 8.290 nan 0.000 0.529 464 D N -0.482 119.788 120.400 -0.218 0.000 2.255 464 D HA 0.546 5.187 4.640 0.002 0.000 0.249 464 D C -0.147 176.051 176.300 -0.169 0.000 1.078 464 D CA 0.073 54.020 54.000 -0.088 0.000 0.896 464 D CB 0.366 41.125 40.800 -0.068 0.000 1.194 464 D HN 0.193 nan 8.370 nan 0.000 0.429 465 Y N 1.748 122.070 120.300 0.037 0.000 2.595 465 Y HA 0.149 4.700 4.550 0.002 0.000 0.336 465 Y C 1.386 177.277 175.900 -0.014 0.000 0.996 465 Y CA -0.570 57.539 58.100 0.016 0.000 1.260 465 Y CB 1.369 39.843 38.460 0.024 0.000 1.108 465 Y HN 0.302 nan 8.280 nan 0.000 0.509 466 K N 3.795 124.204 120.400 0.015 0.000 2.107 466 K HA -0.146 4.175 4.320 0.002 0.000 0.211 466 K C -0.292 176.469 176.600 0.268 0.000 1.049 466 K CA 1.903 58.242 56.287 0.088 0.000 0.927 466 K CB 0.133 32.655 32.500 0.038 0.000 0.714 466 K HN 0.721 nan 8.250 nan 0.000 0.452 467 W N -1.587 119.817 121.300 0.173 0.000 3.298 467 W HA 0.430 5.091 4.660 0.002 0.000 0.302 467 W C -1.786 174.823 176.519 0.150 0.000 1.255 467 W CA -0.771 56.659 57.345 0.141 0.000 1.196 467 W CB 0.536 30.068 29.460 0.120 0.000 1.364 467 W HN -0.156 nan 8.180 nan 0.000 0.566 468 E N 2.021 122.500 120.200 0.465 0.000 2.314 468 E HA 0.535 4.886 4.350 0.002 0.000 0.272 468 E C -0.867 175.911 176.600 0.297 0.000 0.884 468 E CA -1.095 55.477 56.400 0.285 0.000 0.753 468 E CB 3.015 32.742 29.700 0.045 0.000 1.213 468 E HN 0.120 nan 8.360 nan 0.000 0.432 469 K N 1.990 122.542 120.400 0.252 0.000 2.464 469 K HA 0.471 4.792 4.320 0.002 0.000 0.253 469 K C -0.760 175.872 176.600 0.054 0.000 0.933 469 K CA -0.840 55.537 56.287 0.151 0.000 0.801 469 K CB 2.021 34.640 32.500 0.197 0.000 1.271 469 K HN 0.474 nan 8.250 nan 0.000 0.430 470 M N 1.683 121.282 119.600 -0.003 0.000 2.249 470 M HA 0.290 4.771 4.480 0.002 0.000 0.351 470 M C 0.163 176.450 176.300 -0.022 0.000 1.180 470 M CA -0.137 55.133 55.300 -0.050 0.000 1.127 470 M CB 0.876 33.425 32.600 -0.085 0.000 1.546 470 M HN 0.338 nan 8.290 nan 0.000 0.461 471 E N 1.137 121.325 120.200 -0.020 0.000 2.277 471 E HA 0.314 4.665 4.350 0.002 0.000 0.266 471 E C 0.439 176.992 176.600 -0.079 0.000 0.901 471 E CA -0.394 56.008 56.400 0.004 0.000 0.782 471 E CB 2.387 32.148 29.700 0.102 0.000 1.228 471 E HN 0.594 nan 8.360 nan 0.000 0.424 472 R N 1.513 121.906 120.500 -0.178 0.000 2.083 472 R HA -0.082 4.259 4.340 0.002 0.000 0.237 472 R C 0.019 175.993 176.300 -0.543 0.000 1.137 472 R CA 1.525 57.353 56.100 -0.454 0.000 0.951 472 R CB 0.119 29.994 30.300 -0.709 0.000 0.851 472 R HN 0.233 nan 8.270 nan 0.000 0.434 473 F N -0.680 119.312 119.950 0.069 0.000 2.594 473 F HA 0.539 5.067 4.527 0.002 0.000 0.335 473 F C 0.288 176.226 175.800 0.229 0.000 1.058 473 F CA -1.108 56.996 58.000 0.173 0.000 0.981 473 F CB 0.890 40.034 39.000 0.240 0.000 1.289 473 F HN 0.037 nan 8.300 nan 0.000 0.490 474 A N 0.363 123.533 122.820 0.583 0.000 2.531 474 A HA 0.355 4.676 4.320 0.002 0.000 0.236 474 A C -0.280 177.576 177.584 0.453 0.000 1.062 474 A CA -0.301 52.025 52.037 0.481 0.000 0.760 474 A CB -0.223 19.172 19.000 0.658 0.000 0.995 474 A HN 0.535 nan 8.150 nan 0.000 0.501 475 V N 5.031 125.142 119.914 0.328 0.000 2.162 475 V HA -0.026 4.095 4.120 0.002 0.000 0.255 475 V C 1.128 177.423 176.094 0.335 0.000 1.304 475 V CA -0.353 62.128 62.300 0.302 0.000 1.198 475 V CB -0.760 31.132 31.823 0.114 0.000 1.333 475 V HN 1.075 nan 8.190 nan 0.000 0.493 476 W N 3.150 124.576 121.300 0.210 0.000 2.350 476 W HA -0.105 4.556 4.660 0.002 0.000 0.289 476 W C 1.609 178.301 176.519 0.288 0.000 1.215 476 W CA 1.612 59.092 57.345 0.225 0.000 1.236 476 W CB 0.237 29.826 29.460 0.215 0.000 1.130 476 W HN 0.643 nan 8.180 nan 0.000 0.541 477 G N -0.455 108.647 108.800 0.505 0.000 3.277 477 G HA2 0.391 4.352 3.960 0.002 0.000 0.243 477 G HA3 0.391 4.352 3.960 0.002 0.000 0.243 477 G C 0.371 175.559 174.900 0.480 0.000 1.107 477 G CA 0.396 45.796 45.100 0.500 0.000 0.771 477 G HN 0.421 nan 8.290 nan 0.000 0.544 478 G N -0.650 108.376 108.800 0.376 0.000 2.631 478 G HA2 0.350 4.311 3.960 0.002 0.000 0.504 478 G HA3 0.350 4.311 3.960 0.002 0.000 0.504 478 G C -0.176 174.964 174.900 0.400 0.000 1.306 478 G CA 0.064 45.382 45.100 0.365 0.000 0.897 478 G HN 1.403 nan 8.290 nan 0.000 0.520 479 T N -2.581 112.208 114.554 0.391 0.000 2.865 479 T HA 0.816 5.167 4.350 0.002 0.000 0.294 479 T C -0.228 174.722 174.700 0.417 0.000 1.119 479 T CA 0.054 62.412 62.100 0.429 0.000 1.007 479 T CB 2.246 71.348 68.868 0.390 0.000 1.225 479 T HN 1.866 nan 8.240 nan 0.000 0.515 480 M N 1.298 121.152 119.600 0.424 0.000 2.378 480 M HA 0.691 5.172 4.480 0.002 0.000 0.289 480 M C -2.103 174.414 176.300 0.362 0.000 1.136 480 M CA -0.760 54.775 55.300 0.392 0.000 0.917 480 M CB 1.957 34.772 32.600 0.358 0.000 1.669 480 M HN 1.144 nan 8.290 nan 0.000 0.461 481 A N 2.360 125.376 122.820 0.326 0.000 2.386 481 A HA 0.880 5.201 4.320 0.002 0.000 0.311 481 A C -0.531 177.057 177.584 0.005 0.000 1.068 481 A CA -0.416 51.766 52.037 0.241 0.000 0.743 481 A CB 1.703 20.916 19.000 0.355 0.000 1.258 481 A HN 0.864 nan 8.150 nan 0.000 0.429 482 T N -1.870 112.647 114.554 -0.061 0.000 2.926 482 T HA 0.640 4.991 4.350 0.002 0.000 0.289 482 T C 0.811 175.388 174.700 -0.206 0.000 1.054 482 T CA 0.079 61.958 62.100 -0.368 0.000 1.015 482 T CB 1.576 70.371 68.868 -0.122 0.000 1.167 482 T HN 1.541 nan 8.240 nan 0.000 0.526 483 A N -0.038 122.635 122.820 -0.245 0.000 2.239 483 A HA 0.350 4.671 4.320 0.002 0.000 0.209 483 A C 1.929 179.553 177.584 0.066 0.000 1.171 483 A CA 0.725 52.828 52.037 0.109 0.000 0.768 483 A CB -1.172 17.902 19.000 0.124 0.000 0.790 483 A HN 1.133 nan 8.150 nan 0.000 0.478 484 G N -0.823 107.988 108.800 0.018 0.000 3.181 484 G HA2 0.299 4.260 3.960 0.002 0.000 0.219 484 G HA3 0.299 4.260 3.960 0.002 0.000 0.219 484 G C -0.003 174.907 174.900 0.017 0.000 1.182 484 G CA 0.503 45.611 45.100 0.014 0.000 0.791 484 G HN 0.413 nan 8.290 nan 0.000 0.537 485 D N -1.294 119.137 120.400 0.051 0.000 2.981 485 D HA -0.122 4.519 4.640 0.002 0.000 0.223 485 D C -0.064 176.223 176.300 -0.021 0.000 1.151 485 D CA 0.631 54.658 54.000 0.045 0.000 0.827 485 D CB -1.217 39.599 40.800 0.027 0.000 1.101 485 D HN 0.189 nan 8.370 nan 0.000 0.426 486 L N -0.071 121.130 121.223 -0.037 0.000 2.333 486 L HA 0.667 5.008 4.340 0.002 0.000 0.269 486 L C 0.147 176.935 176.870 -0.137 0.000 1.010 486 L CA -1.178 53.569 54.840 -0.155 0.000 0.818 486 L CB 2.232 44.139 42.059 -0.253 0.000 1.306 486 L HN -0.143 nan 8.230 nan 0.000 0.430 487 V N 2.541 122.322 119.914 -0.222 0.000 2.447 487 V HA 0.460 4.581 4.120 0.002 0.000 0.292 487 V C -0.619 175.510 176.094 0.058 0.000 1.021 487 V CA -0.586 61.665 62.300 -0.082 0.000 0.850 487 V CB 1.287 32.981 31.823 -0.214 0.000 1.005 487 V HN 0.400 nan 8.190 nan 0.000 0.426 488 F N 4.819 124.864 119.950 0.158 0.000 2.440 488 F HA 0.868 5.396 4.527 0.002 0.000 0.328 488 F C -0.085 175.929 175.800 0.356 0.000 1.070 488 F CA -0.640 57.467 58.000 0.177 0.000 1.011 488 F CB 1.621 40.674 39.000 0.088 0.000 1.226 488 F HN 0.624 nan 8.300 nan 0.000 0.491 489 Y N -1.281 119.242 120.300 0.371 0.000 2.638 489 Y HA 0.653 5.204 4.550 0.002 0.000 0.334 489 Y C -0.851 175.223 175.900 0.291 0.000 1.182 489 Y CA -1.991 56.300 58.100 0.317 0.000 1.102 489 Y CB 0.516 39.150 38.460 0.291 0.000 1.343 489 Y HN 0.786 nan 8.280 nan 0.000 0.463 490 G N 0.756 109.805 108.800 0.416 0.000 2.410 490 G HA2 0.592 4.553 3.960 0.002 0.000 0.330 490 G HA3 0.592 4.553 3.960 0.002 0.000 0.330 490 G C -0.852 174.301 174.900 0.422 0.000 1.142 490 G CA -0.430 44.863 45.100 0.322 0.000 0.902 490 G HN 1.080 nan 8.290 nan 0.000 0.491 491 T N -0.675 114.090 114.554 0.352 0.000 2.908 491 T HA 0.415 4.766 4.350 0.002 0.000 0.290 491 T C 1.390 176.290 174.700 0.332 0.000 1.034 491 T CA -0.855 61.481 62.100 0.393 0.000 1.010 491 T CB 1.644 70.745 68.868 0.388 0.000 1.068 491 T HN 0.190 nan 8.240 nan 0.000 0.481 492 L N 0.780 122.200 121.223 0.328 0.000 2.131 492 L HA -0.030 4.311 4.340 0.002 0.000 0.210 492 L C 1.985 178.965 176.870 0.182 0.000 1.092 492 L CA 1.383 56.336 54.840 0.188 0.000 0.759 492 L CB -0.538 41.559 42.059 0.064 0.000 0.903 492 L HN 0.791 nan 8.230 nan 0.000 0.435 493 D N -0.324 120.292 120.400 0.360 0.000 2.349 493 D HA 0.041 4.682 4.640 0.002 0.000 0.224 493 D C 1.179 177.617 176.300 0.229 0.000 1.029 493 D CA 0.749 54.968 54.000 0.364 0.000 0.879 493 D CB 0.009 41.075 40.800 0.444 0.000 0.906 493 D HN 0.239 nan 8.370 nan 0.000 0.528 494 G N -0.291 108.607 108.800 0.164 0.000 2.392 494 G HA2 -0.179 3.782 3.960 0.002 0.000 0.215 494 G HA3 -0.179 3.782 3.960 0.002 0.000 0.215 494 G C -0.844 173.848 174.900 -0.347 0.000 1.097 494 G CA -0.592 44.473 45.100 -0.059 0.000 0.840 494 G HN 0.303 nan 8.290 nan 0.000 0.492 495 Y N -1.633 118.702 120.300 0.057 0.000 2.536 495 Y HA 0.722 5.273 4.550 0.002 0.000 0.347 495 Y C 0.065 175.964 175.900 -0.001 0.000 1.000 495 Y CA -1.370 56.719 58.100 -0.017 0.000 1.051 495 Y CB 2.093 40.499 38.460 -0.090 0.000 1.259 495 Y HN 0.301 nan 8.280 nan 0.000 0.468 496 L N 3.460 124.751 121.223 0.115 0.000 2.294 496 L HA 0.521 4.862 4.340 0.002 0.000 0.283 496 L C -1.087 175.701 176.870 -0.137 0.000 1.015 496 L CA -0.577 54.284 54.840 0.035 0.000 0.831 496 L CB 0.356 42.456 42.059 0.068 0.000 1.217 496 L HN 0.517 nan 8.230 nan 0.000 0.420 497 K N 3.858 124.103 120.400 -0.258 0.000 2.156 497 K HA 0.903 5.225 4.320 0.002 0.000 0.250 497 K C -1.050 175.414 176.600 -0.226 0.000 0.955 497 K CA -0.863 55.197 56.287 -0.378 0.000 0.855 497 K CB 1.986 34.038 32.500 -0.746 0.000 1.101 497 K HN 0.679 nan 8.250 nan 0.000 0.434 498 A N 2.549 125.297 122.820 -0.119 0.000 2.359 498 A HA 0.559 4.880 4.320 0.002 0.000 0.303 498 A C -0.914 176.559 177.584 -0.184 0.000 1.066 498 A CA -0.775 51.079 52.037 -0.304 0.000 0.730 498 A CB 1.009 19.723 19.000 -0.476 0.000 1.211 498 A HN 0.723 nan 8.150 nan 0.000 0.439 499 R N 1.129 121.533 120.500 -0.160 0.000 2.803 499 R HA 0.361 4.702 4.340 0.002 0.000 0.276 499 R C -1.043 175.136 176.300 -0.201 0.000 0.978 499 R CA -0.894 55.116 56.100 -0.149 0.000 0.939 499 R CB 1.818 32.064 30.300 -0.089 0.000 1.179 499 R HN 0.845 nan 8.270 nan 0.000 0.472 500 D N 0.672 120.932 120.400 -0.234 0.000 2.371 500 D HA -0.006 4.635 4.640 0.002 0.000 0.256 500 D C 0.197 176.411 176.300 -0.143 0.000 1.193 500 D CA 0.381 54.272 54.000 -0.182 0.000 0.881 500 D CB 1.191 41.882 40.800 -0.182 0.000 1.143 500 D HN 0.403 nan 8.370 nan 0.000 0.473 501 S N 3.241 118.940 115.700 -0.002 0.000 2.402 501 S HA -0.160 4.311 4.470 0.002 0.000 0.233 501 S C 1.126 176.042 174.600 0.525 0.000 1.030 501 S CA 0.925 59.267 58.200 0.235 0.000 1.003 501 S CB 0.132 63.459 63.200 0.212 0.000 0.813 501 S HN 0.600 nan 8.310 nan 0.000 0.477 502 D N 0.475 121.018 120.400 0.239 0.000 2.201 502 D HA -0.005 4.636 4.640 0.002 0.000 0.209 502 D C 2.290 178.657 176.300 0.113 0.000 0.961 502 D CA 1.707 55.856 54.000 0.248 0.000 0.861 502 D CB -0.360 40.514 40.800 0.124 0.000 0.997 502 D HN 0.584 nan 8.370 nan 0.000 0.486 503 T N -3.141 111.299 114.554 -0.191 0.000 3.037 503 T HA 0.312 4.663 4.350 0.002 0.000 0.252 503 T C 1.694 175.866 174.700 -0.881 0.000 1.073 503 T CA 0.899 62.796 62.100 -0.338 0.000 1.091 503 T CB 0.739 69.487 68.868 -0.199 0.000 0.935 503 T HN 0.188 nan 8.240 nan 0.000 0.488 504 G N 1.745 109.730 108.800 -1.358 0.000 2.143 504 G HA2 -0.180 3.781 3.960 0.002 0.000 0.249 504 G HA3 -0.180 3.781 3.960 0.002 0.000 0.249 504 G C -0.503 173.933 174.900 -0.773 0.000 0.981 504 G CA -0.023 43.926 45.100 -1.918 0.000 0.665 504 G HN 0.595 nan 8.290 nan 0.000 0.528 505 D N -0.067 120.048 120.400 -0.476 0.000 2.389 505 D HA 0.372 5.013 4.640 0.002 0.000 0.247 505 D C 0.692 176.869 176.300 -0.204 0.000 1.128 505 D CA -0.372 53.471 54.000 -0.262 0.000 0.884 505 D CB 1.382 42.072 40.800 -0.184 0.000 1.194 505 D HN 0.206 nan 8.370 nan 0.000 0.441 506 L N 3.225 124.365 121.223 -0.139 0.000 2.385 506 L HA 0.079 4.420 4.340 0.002 0.000 0.281 506 L C 0.490 177.314 176.870 -0.077 0.000 1.106 506 L CA 0.378 55.157 54.840 -0.101 0.000 0.856 506 L CB 0.040 42.043 42.059 -0.093 0.000 1.186 506 L HN 0.441 nan 8.230 nan 0.000 0.453 507 L N 4.519 125.710 121.223 -0.055 0.000 2.408 507 L HA 0.255 4.596 4.340 0.002 0.000 0.215 507 L C -0.165 176.781 176.870 0.127 0.000 1.081 507 L CA -0.105 54.733 54.840 -0.002 0.000 0.840 507 L CB -0.008 42.028 42.059 -0.039 0.000 1.002 507 L HN 0.691 nan 8.230 nan 0.000 0.468 508 W N 1.177 122.393 121.300 -0.141 0.000 3.298 508 W HA 0.427 5.088 4.660 0.002 0.000 0.302 508 W C -1.814 174.647 176.519 -0.097 0.000 1.255 508 W CA -1.095 56.193 57.345 -0.095 0.000 1.196 508 W CB 1.034 30.440 29.460 -0.090 0.000 1.364 508 W HN -0.149 nan 8.180 nan 0.000 0.566 509 K N 3.398 123.123 120.400 -1.125 0.000 2.575 509 K HA 0.744 5.065 4.320 0.002 0.000 0.279 509 K C -2.452 173.445 176.600 -1.172 0.000 0.969 509 K CA -0.812 54.794 56.287 -1.136 0.000 0.868 509 K CB 2.566 34.773 32.500 -0.490 0.000 1.457 509 K HN 0.457 nan 8.250 nan 0.000 0.426 510 F N 1.163 120.586 119.950 -0.879 0.000 2.576 510 F HA 0.469 4.997 4.527 0.002 0.000 0.313 510 F C -1.133 174.603 175.800 -0.106 0.000 1.078 510 F CA -0.773 57.008 58.000 -0.364 0.000 0.921 510 F CB 2.364 41.312 39.000 -0.085 0.000 1.232 510 F HN 0.622 nan 8.300 nan 0.000 0.459 511 K N 6.936 126.785 120.400 -0.919 0.000 2.250 511 K HA 0.374 4.695 4.320 0.002 0.000 0.285 511 K C -0.644 175.684 176.600 -0.453 0.000 1.097 511 K CA -0.315 55.525 56.287 -0.744 0.000 0.913 511 K CB -0.550 31.545 32.500 -0.675 0.000 1.179 511 K HN 0.576 nan 8.250 nan 0.000 0.462 512 I N 1.675 122.153 120.570 -0.153 0.000 2.886 512 I HA 0.393 4.564 4.170 0.002 0.000 0.299 512 I C -1.537 174.449 176.117 -0.219 0.000 1.044 512 I CA -2.384 58.915 61.300 -0.002 0.000 1.310 512 I CB 0.710 38.809 38.000 0.165 0.000 1.441 512 I HN 0.350 nan 8.210 nan 0.000 0.578 513 P HA -0.126 nan 4.420 nan 0.000 0.216 513 P C 0.334 177.473 177.300 -0.268 0.000 1.153 513 P CA 1.272 64.095 63.100 -0.461 0.000 0.858 513 P CB 0.148 31.272 31.700 -0.960 0.000 0.789 514 S N -2.841 112.765 115.700 -0.156 0.000 2.638 514 S HA 0.627 5.098 4.470 0.002 0.000 0.274 514 S C -0.155 174.487 174.600 0.070 0.000 1.157 514 S CA -0.566 57.631 58.200 -0.004 0.000 0.826 514 S CB 0.749 63.995 63.200 0.076 0.000 1.139 514 S HN 0.094 nan 8.310 nan 0.000 0.474 515 G N 0.774 109.617 108.800 0.072 0.000 2.562 515 G HA2 0.477 4.438 3.960 0.002 0.000 0.233 515 G HA3 0.477 4.438 3.960 0.002 0.000 0.233 515 G C -0.086 174.919 174.900 0.175 0.000 1.266 515 G CA 0.237 45.404 45.100 0.112 0.000 0.852 515 G HN 1.101 nan 8.290 nan 0.000 0.581 516 A N 1.177 124.133 122.820 0.226 0.000 2.287 516 A HA 0.597 4.918 4.320 0.002 0.000 0.317 516 A C 0.615 178.397 177.584 0.329 0.000 1.220 516 A CA -0.739 51.468 52.037 0.284 0.000 0.835 516 A CB 0.721 19.902 19.000 0.302 0.000 1.180 516 A HN 1.201 nan 8.150 nan 0.000 0.500 517 I N 0.469 121.253 120.570 0.357 0.000 3.947 517 I HA 0.517 4.689 4.170 0.002 0.000 0.327 517 I C 0.483 176.908 176.117 0.513 0.000 1.519 517 I CA -0.270 61.308 61.300 0.462 0.000 1.122 517 I CB 0.412 38.672 38.000 0.434 0.000 1.146 517 I HN 0.487 nan 8.210 nan 0.000 0.442 518 G N 0.917 109.989 108.800 0.453 0.000 3.013 518 G HA2 0.578 4.539 3.960 0.002 0.000 0.278 518 G HA3 0.578 4.539 3.960 0.002 0.000 0.278 518 G C -1.407 173.734 174.900 0.402 0.000 1.353 518 G CA -0.733 44.632 45.100 0.443 0.000 1.043 518 G HN 0.330 nan 8.290 nan 0.000 0.523 519 Y N -1.639 118.843 120.300 0.304 0.000 2.453 519 Y HA 0.774 5.325 4.550 0.002 0.000 0.326 519 Y C -2.664 173.295 175.900 0.099 0.000 1.186 519 Y CA -3.286 54.949 58.100 0.225 0.000 1.200 519 Y CB 0.825 39.401 38.460 0.194 0.000 1.247 519 Y HN 0.257 nan 8.280 nan 0.000 0.482 520 P HA 0.383 nan 4.420 nan 0.000 0.279 520 P C -1.092 176.155 177.300 -0.089 0.000 1.252 520 P CA -0.472 62.641 63.100 0.022 0.000 0.811 520 P CB 1.105 32.850 31.700 0.075 0.000 1.035 521 M N -1.256 118.111 119.600 -0.389 0.000 2.575 521 M HA 0.782 5.263 4.480 0.002 0.000 0.284 521 M C -0.741 175.278 176.300 -0.468 0.000 1.253 521 M CA -0.439 54.343 55.300 -0.863 0.000 0.861 521 M CB 1.740 33.374 32.600 -1.611 0.000 1.733 521 M HN 0.118 nan 8.290 nan 0.000 0.462 522 T N 0.954 115.367 114.554 -0.234 0.000 2.903 522 T HA 0.889 5.240 4.350 0.002 0.000 0.299 522 T C -2.062 172.805 174.700 0.279 0.000 1.093 522 T CA -0.396 61.688 62.100 -0.026 0.000 1.002 522 T CB 1.127 69.941 68.868 -0.091 0.000 1.127 522 T HN 1.076 nan 8.240 nan 0.000 0.488 523 Y N -0.617 119.754 120.300 0.117 0.000 2.689 523 Y HA 0.736 5.287 4.550 0.002 0.000 0.333 523 Y C -0.700 175.317 175.900 0.195 0.000 1.208 523 Y CA -1.155 57.051 58.100 0.177 0.000 1.055 523 Y CB 0.740 39.306 38.460 0.177 0.000 1.304 523 Y HN 0.681 nan 8.280 nan 0.000 0.455 524 T N -0.997 113.746 114.554 0.314 0.000 2.856 524 T HA 0.595 4.946 4.350 0.002 0.000 0.283 524 T C -1.657 173.304 174.700 0.434 0.000 1.008 524 T CA -0.502 61.741 62.100 0.238 0.000 0.997 524 T CB 1.597 70.535 68.868 0.117 0.000 0.992 524 T HN 1.053 nan 8.240 nan 0.000 0.454 525 H N 0.923 120.193 119.070 0.333 0.000 3.108 525 H HA 0.379 4.936 4.556 0.002 0.000 0.329 525 H C -0.457 174.997 175.328 0.209 0.000 0.978 525 H CA -0.584 55.641 56.048 0.296 0.000 1.413 525 H CB 0.629 30.606 29.762 0.358 0.000 1.670 525 H HN 0.869 nan 8.280 nan 0.000 0.512 526 K N 4.036 124.341 120.400 -0.158 0.000 3.125 526 K HA -0.233 4.088 4.320 0.002 0.000 0.268 526 K C 0.923 177.526 176.600 0.006 0.000 1.078 526 K CA 0.914 57.142 56.287 -0.099 0.000 0.775 526 K CB -1.500 30.953 32.500 -0.077 0.000 1.253 526 K HN 1.196 nan 8.250 nan 0.000 0.486 527 G N -1.274 107.533 108.800 0.011 0.000 2.304 527 G HA2 -0.336 3.625 3.960 0.002 0.000 0.252 527 G HA3 -0.336 3.625 3.960 0.002 0.000 0.252 527 G C 0.281 175.165 174.900 -0.026 0.000 1.014 527 G CA 0.675 45.774 45.100 -0.003 0.000 0.619 527 G HN 0.363 nan 8.290 nan 0.000 0.525 528 T N 1.345 115.889 114.554 -0.017 0.000 2.856 528 T HA 0.525 4.876 4.350 0.002 0.000 0.292 528 T C 0.155 174.667 174.700 -0.313 0.000 0.980 528 T CA 0.214 62.197 62.100 -0.196 0.000 1.091 528 T CB 1.761 70.460 68.868 -0.281 0.000 0.936 528 T HN 0.544 nan 8.240 nan 0.000 0.503 529 Q N 2.451 122.000 119.800 -0.419 0.000 2.257 529 Q HA 0.404 4.745 4.340 0.002 0.000 0.255 529 Q C -1.607 174.003 176.000 -0.651 0.000 0.920 529 Q CA -0.566 55.006 55.803 -0.385 0.000 0.927 529 Q CB 0.599 29.192 28.738 -0.242 0.000 1.229 529 Q HN 0.655 nan 8.270 nan 0.000 0.433 530 Y N 1.238 121.251 120.300 -0.478 0.000 2.562 530 Y HA 0.610 5.161 4.550 0.002 0.000 0.343 530 Y C -0.589 174.988 175.900 -0.540 0.000 1.025 530 Y CA -0.993 56.784 58.100 -0.538 0.000 1.082 530 Y CB 2.174 40.188 38.460 -0.744 0.000 1.264 530 Y HN 0.328 nan 8.280 nan 0.000 0.478 531 V N 1.917 121.707 119.914 -0.207 0.000 2.483 531 V HA 0.825 4.946 4.120 0.002 0.000 0.297 531 V C -0.523 175.523 176.094 -0.081 0.000 1.027 531 V CA -0.807 61.335 62.300 -0.264 0.000 0.855 531 V CB 1.139 32.681 31.823 -0.468 0.000 0.995 531 V HN 0.886 nan 8.190 nan 0.000 0.424 532 A N 5.340 128.081 122.820 -0.131 0.000 2.356 532 A HA 1.005 5.326 4.320 0.002 0.000 0.323 532 A C -0.978 176.516 177.584 -0.151 0.000 1.119 532 A CA -0.721 51.243 52.037 -0.120 0.000 0.790 532 A CB 1.699 20.593 19.000 -0.178 0.000 1.273 532 A HN 0.912 nan 8.150 nan 0.000 0.452 533 I N 0.023 120.537 120.570 -0.093 0.000 2.787 533 I HA 0.427 4.598 4.170 0.002 0.000 0.294 533 I C -1.709 174.411 176.117 0.005 0.000 1.365 533 I CA -0.660 60.601 61.300 -0.066 0.000 1.029 533 I CB 1.490 39.560 38.000 0.117 0.000 1.313 533 I HN 0.692 nan 8.210 nan 0.000 0.431 534 Y N 5.401 125.725 120.300 0.039 0.000 2.300 534 Y HA 0.402 4.953 4.550 0.002 0.000 0.328 534 Y C -0.305 175.658 175.900 0.104 0.000 1.270 534 Y CA -0.033 58.068 58.100 0.002 0.000 1.352 534 Y CB 0.724 39.191 38.460 0.012 0.000 1.286 534 Y HN 0.390 nan 8.280 nan 0.000 0.536 535 Y N -1.845 118.581 120.300 0.209 0.000 2.512 535 Y HA 0.840 5.391 4.550 0.002 0.000 0.348 535 Y C -0.217 175.639 175.900 -0.073 0.000 0.990 535 Y CA -2.390 55.759 58.100 0.082 0.000 1.033 535 Y CB 1.906 40.393 38.460 0.045 0.000 1.259 535 Y HN 0.755 nan 8.280 nan 0.000 0.461 536 G N 1.526 110.419 108.800 0.156 0.000 2.492 536 G HA2 0.184 4.145 3.960 0.002 0.000 0.283 536 G HA3 0.184 4.145 3.960 0.002 0.000 0.283 536 G C -1.579 173.369 174.900 0.081 0.000 1.274 536 G CA -0.541 44.546 45.100 -0.022 0.000 1.215 536 G HN 1.046 nan 8.290 nan 0.000 0.598 537 V N 2.105 122.059 119.914 0.068 0.000 2.963 537 V HA 0.825 4.946 4.120 0.002 0.000 0.306 537 V C 1.126 177.241 176.094 0.036 0.000 1.077 537 V CA 2.359 64.685 62.300 0.044 0.000 1.124 537 V CB 1.384 33.200 31.823 -0.012 0.000 0.987 537 V HN 2.333 nan 8.190 nan 0.000 0.487 538 G N 2.808 111.615 108.800 0.012 0.000 2.512 538 G HA2 0.599 4.560 3.960 0.002 0.000 0.181 538 G HA3 0.599 4.560 3.960 0.002 0.000 0.181 538 G C 0.201 175.114 174.900 0.022 0.000 1.173 538 G CA 0.180 45.301 45.100 0.036 0.000 0.988 538 G HN 2.156 nan 8.290 nan 0.000 0.485 539 G N -1.652 107.231 108.800 0.138 0.000 2.752 539 G HA2 -0.073 3.888 3.960 0.002 0.000 0.234 539 G HA3 -0.073 3.888 3.960 0.002 0.000 0.234 539 G C 0.837 175.838 174.900 0.170 0.000 1.367 539 G CA 0.854 46.078 45.100 0.206 0.000 0.879 539 G HN 1.771 nan 8.290 nan 0.000 0.563 540 W N 2.203 123.504 121.300 0.002 0.000 2.335 540 W HA -0.031 4.630 4.660 0.002 0.000 0.311 540 W C 0.545 176.864 176.519 -0.334 0.000 1.213 540 W CA 3.233 60.544 57.345 -0.057 0.000 1.274 540 W CB -1.544 28.016 29.460 0.167 0.000 1.148 540 W HN 0.545 nan 8.180 nan 0.000 0.498 541 P HA -0.071 nan 4.420 nan 0.000 0.220 541 P C 1.422 178.229 177.300 -0.821 0.000 1.148 541 P CA 2.435 64.740 63.100 -1.324 0.000 0.803 541 P CB -0.489 29.976 31.700 -2.057 0.000 0.782 542 G N -0.470 108.071 108.800 -0.431 0.000 3.088 542 G HA2 0.058 4.019 3.960 0.002 0.000 0.217 542 G HA3 0.058 4.019 3.960 0.002 0.000 0.217 542 G C 1.485 176.383 174.900 -0.003 0.000 1.159 542 G CA -0.118 44.856 45.100 -0.210 0.000 0.760 542 G HN 0.071 nan 8.290 nan 0.000 0.550 543 V N 1.694 121.666 119.914 0.096 0.000 2.278 543 V HA -0.209 3.912 4.120 0.002 0.000 0.251 543 V C 3.081 179.351 176.094 0.293 0.000 1.062 543 V CA 2.579 65.059 62.300 0.300 0.000 1.038 543 V CB -0.750 31.233 31.823 0.266 0.000 0.646 543 V HN 0.414 nan 8.190 nan 0.000 0.447 544 G N -0.870 108.021 108.800 0.151 0.000 2.440 544 G HA2 -0.265 3.696 3.960 0.002 0.000 0.218 544 G HA3 -0.265 3.696 3.960 0.002 0.000 0.218 544 G C 1.537 176.497 174.900 0.099 0.000 1.154 544 G CA 1.143 46.317 45.100 0.124 0.000 0.767 544 G HN 0.457 nan 8.290 nan 0.000 0.552 545 L N 0.600 121.855 121.223 0.054 0.000 2.109 545 L HA 0.104 4.445 4.340 0.002 0.000 0.207 545 L C 2.842 179.704 176.870 -0.014 0.000 1.086 545 L CA 1.209 56.056 54.840 0.011 0.000 0.760 545 L CB -0.320 41.725 42.059 -0.024 0.000 0.910 545 L HN 0.082 nan 8.230 nan 0.000 0.437 546 V N -0.921 118.980 119.914 -0.021 0.000 2.323 546 V HA -0.189 3.932 4.120 0.002 0.000 0.244 546 V C 1.696 177.567 176.094 -0.371 0.000 1.041 546 V CA 1.692 63.857 62.300 -0.226 0.000 1.025 546 V CB -0.579 31.033 31.823 -0.351 0.000 0.656 546 V HN 0.335 nan 8.190 nan 0.000 0.451 547 F N -0.395 119.559 119.950 0.007 0.000 2.660 547 F HA 0.341 4.869 4.527 0.002 0.000 0.302 547 F C 0.884 176.685 175.800 0.000 0.000 1.103 547 F CA -0.362 57.640 58.000 0.004 0.000 1.340 547 F CB -0.454 38.547 39.000 0.001 0.000 1.048 547 F HN 0.107 nan 8.300 nan 0.000 0.551 548 D N 2.243 122.710 120.400 0.111 0.000 2.812 548 D HA -0.202 4.439 4.640 0.002 0.000 0.237 548 D C -0.638 175.710 176.300 0.080 0.000 1.162 548 D CA 0.482 54.523 54.000 0.069 0.000 0.740 548 D CB -0.681 40.142 40.800 0.038 0.000 1.000 548 D HN 0.244 nan 8.370 nan 0.000 0.416 549 L N -0.049 121.228 121.223 0.091 0.000 2.331 549 L HA 0.673 5.014 4.340 0.002 0.000 0.275 549 L C 1.408 178.303 176.870 0.042 0.000 1.022 549 L CA -0.252 54.626 54.840 0.064 0.000 0.812 549 L CB 1.666 43.767 42.059 0.069 0.000 1.257 549 L HN 0.119 nan 8.230 nan 0.000 0.435 550 A N 0.372 123.207 122.820 0.024 0.000 2.026 550 A HA 0.048 4.369 4.320 0.002 0.000 0.198 550 A C 0.562 178.149 177.584 0.005 0.000 1.390 550 A CA 0.017 52.061 52.037 0.012 0.000 0.915 550 A CB 0.093 19.096 19.000 0.005 0.000 0.974 550 A HN 0.716 nan 8.150 nan 0.000 0.477 551 D N 1.781 122.184 120.400 0.005 0.000 2.426 551 D HA 0.051 4.692 4.640 0.002 0.000 0.261 551 D C -1.230 175.077 176.300 0.012 0.000 1.245 551 D CA -1.495 52.506 54.000 0.002 0.000 0.917 551 D CB 1.021 41.818 40.800 -0.004 0.000 1.123 551 D HN 0.156 nan 8.370 nan 0.000 0.508 552 P HA -0.172 nan 4.420 nan 0.000 0.220 552 P C 0.836 178.167 177.300 0.052 0.000 1.144 552 P CA 1.254 64.367 63.100 0.022 0.000 0.800 552 P CB -0.072 31.633 31.700 0.009 0.000 0.772 553 T N -4.243 110.336 114.554 0.042 0.000 3.086 553 T HA 0.477 4.828 4.350 0.002 0.000 0.250 553 T C 1.012 175.735 174.700 0.038 0.000 1.074 553 T CA -0.169 61.961 62.100 0.050 0.000 0.988 553 T CB -0.265 68.623 68.868 0.033 0.000 0.988 553 T HN 0.075 nan 8.240 nan 0.000 0.530 554 A N 0.858 123.695 122.820 0.028 0.000 2.327 554 A HA 0.600 4.921 4.320 0.002 0.000 0.255 554 A C 1.545 179.160 177.584 0.052 0.000 1.099 554 A CA 0.011 52.054 52.037 0.009 0.000 0.801 554 A CB -0.996 18.005 19.000 0.002 0.000 1.062 554 A HN 1.382 nan 8.150 nan 0.000 0.496 555 G N -1.090 107.720 108.800 0.017 0.000 2.338 555 G HA2 0.080 4.041 3.960 0.002 0.000 0.296 555 G HA3 0.080 4.041 3.960 0.002 0.000 0.296 555 G C 0.216 175.301 174.900 0.309 0.000 1.040 555 G CA 0.262 45.429 45.100 0.111 0.000 1.004 555 G HN 1.788 nan 8.290 nan 0.000 0.509 556 L N -2.492 118.820 121.223 0.148 0.000 3.781 556 L HA -0.172 4.169 4.340 0.002 0.000 0.426 556 L C 2.166 179.273 176.870 0.396 0.000 1.197 556 L CA 2.346 57.328 54.840 0.237 0.000 0.907 556 L CB -1.646 40.617 42.059 0.340 0.000 1.812 556 L HN 2.234 nan 8.230 nan 0.000 0.956 557 G N -2.627 106.308 108.800 0.226 0.000 2.253 557 G HA2 -0.246 3.715 3.960 0.002 0.000 0.251 557 G HA3 -0.246 3.715 3.960 0.002 0.000 0.251 557 G C 1.137 176.117 174.900 0.132 0.000 0.998 557 G CA 0.854 46.062 45.100 0.179 0.000 0.621 557 G HN 1.223 nan 8.290 nan 0.000 0.524 558 A N 0.213 123.104 122.820 0.117 0.000 1.933 558 A HA 0.247 4.568 4.320 0.002 0.000 0.218 558 A C 2.611 180.270 177.584 0.125 0.000 1.175 558 A CA 2.643 54.657 52.037 -0.038 0.000 0.628 558 A CB -0.589 18.185 19.000 -0.377 0.000 0.814 558 A HN 1.151 nan 8.150 nan 0.000 0.444 559 V N 0.026 120.013 119.914 0.122 0.000 2.250 559 V HA -0.319 3.802 4.120 0.002 0.000 0.250 559 V C 2.830 178.979 176.094 0.091 0.000 1.060 559 V CA 2.345 64.711 62.300 0.110 0.000 1.030 559 V CB -1.535 30.335 31.823 0.078 0.000 0.643 559 V HN 0.627 nan 8.190 nan 0.000 0.445 560 G N -0.851 107.989 108.800 0.067 0.000 2.440 560 G HA2 -0.231 3.730 3.960 0.002 0.000 0.218 560 G HA3 -0.231 3.730 3.960 0.002 0.000 0.218 560 G C 1.758 176.670 174.900 0.019 0.000 1.154 560 G CA 1.113 46.218 45.100 0.008 0.000 0.767 560 G HN 0.678 nan 8.290 nan 0.000 0.552 561 A N 0.023 122.908 122.820 0.110 0.000 1.978 561 A HA 0.145 4.466 4.320 0.002 0.000 0.220 561 A C 1.536 178.995 177.584 -0.208 0.000 1.170 561 A CA 0.999 53.053 52.037 0.029 0.000 0.636 561 A CB -0.356 18.547 19.000 -0.162 0.000 0.810 561 A HN 0.350 nan 8.150 nan 0.000 0.448 562 F N -0.295 119.703 119.950 0.080 0.000 2.850 562 F HA 0.195 4.723 4.527 0.002 0.000 0.306 562 F C 1.639 177.458 175.800 0.031 0.000 1.162 562 F CA -0.064 57.965 58.000 0.048 0.000 1.327 562 F CB 0.298 39.231 39.000 -0.112 0.000 0.953 562 F HN 0.306 nan 8.300 nan 0.000 0.507 563 K N 0.066 120.533 120.400 0.111 0.000 2.211 563 K HA -0.150 4.171 4.320 0.002 0.000 0.204 563 K C 1.244 177.914 176.600 0.116 0.000 1.047 563 K CA 1.336 57.650 56.287 0.046 0.000 0.935 563 K CB -0.054 32.380 32.500 -0.111 0.000 0.728 563 K HN 0.070 nan 8.250 nan 0.000 0.452 564 K N 0.692 121.237 120.400 0.242 0.000 2.426 564 K HA 0.034 4.355 4.320 0.002 0.000 0.193 564 K C 1.787 178.677 176.600 0.483 0.000 1.028 564 K CA 0.117 56.621 56.287 0.363 0.000 1.047 564 K CB -0.036 32.758 32.500 0.490 0.000 0.821 564 K HN 0.141 nan 8.250 nan 0.000 0.513 565 L N 1.634 123.011 121.223 0.256 0.000 2.079 565 L HA -0.109 4.232 4.340 0.002 0.000 0.210 565 L C 1.909 178.858 176.870 0.132 0.000 1.081 565 L CA 1.667 56.499 54.840 -0.013 0.000 0.752 565 L CB -0.619 41.293 42.059 -0.245 0.000 0.896 565 L HN 0.140 nan 8.230 nan 0.000 0.433 566 A N -1.260 121.617 122.820 0.095 0.000 2.239 566 A HA -0.102 4.219 4.320 0.002 0.000 0.209 566 A C 1.725 179.321 177.584 0.020 0.000 1.171 566 A CA 1.279 53.344 52.037 0.048 0.000 0.768 566 A CB -0.970 18.043 19.000 0.022 0.000 0.790 566 A HN 0.737 nan 8.150 nan 0.000 0.478 567 N N -2.211 116.494 118.700 0.009 0.000 2.280 567 N HA 0.109 4.850 4.740 0.002 0.000 0.192 567 N C 0.226 175.477 175.510 -0.431 0.000 1.109 567 N CA 0.395 53.300 53.050 -0.242 0.000 0.855 567 N CB 0.193 38.448 38.487 -0.387 0.000 0.974 567 N HN 0.620 nan 8.380 nan 0.000 0.482 568 Y N -0.833 119.540 120.300 0.120 0.000 2.423 568 Y HA 0.294 4.845 4.550 0.002 0.000 0.257 568 Y C 0.703 176.636 175.900 0.056 0.000 1.087 568 Y CA -0.050 58.130 58.100 0.134 0.000 1.258 568 Y CB 1.246 39.880 38.460 0.290 0.000 1.237 568 Y HN -0.190 nan 8.280 nan 0.000 0.517 569 T N -0.403 114.242 114.554 0.151 0.000 2.802 569 T HA 0.479 4.830 4.350 0.002 0.000 0.311 569 T C -1.788 172.920 174.700 0.013 0.000 1.405 569 T CA -0.608 61.526 62.100 0.057 0.000 1.016 569 T CB 1.655 70.558 68.868 0.060 0.000 1.352 569 T HN -0.151 nan 8.240 nan 0.000 0.498 570 Q N 1.055 120.848 119.800 -0.010 0.000 2.605 570 Q HA 0.517 4.858 4.340 0.002 0.000 0.296 570 Q C -0.407 175.580 176.000 -0.021 0.000 1.056 570 Q CA -0.916 54.874 55.803 -0.021 0.000 0.778 570 Q CB 2.023 30.743 28.738 -0.029 0.000 1.497 570 Q HN 0.726 nan 8.270 nan 0.000 0.443 571 M N 0.077 119.661 119.600 -0.027 0.000 2.207 571 M HA 0.467 4.948 4.480 0.002 0.000 0.311 571 M C 0.618 176.912 176.300 -0.011 0.000 1.127 571 M CA 0.564 55.851 55.300 -0.023 0.000 1.181 571 M CB 0.328 32.905 32.600 -0.038 0.000 1.409 571 M HN 0.804 nan 8.290 nan 0.000 0.461 572 G N -0.732 108.062 108.800 -0.010 0.000 2.488 572 G HA2 0.646 4.607 3.960 0.002 0.000 0.301 572 G HA3 0.646 4.607 3.960 0.002 0.000 0.301 572 G C -1.540 173.245 174.900 -0.192 0.000 1.339 572 G CA -0.224 44.895 45.100 0.031 0.000 0.803 572 G HN 0.957 nan 8.290 nan 0.000 0.482 573 G N -1.168 107.456 108.800 -0.295 0.000 1.985 573 G HA2 0.792 4.753 3.960 0.002 0.000 0.303 573 G HA3 0.792 4.753 3.960 0.002 0.000 0.303 573 G C -0.206 174.140 174.900 -0.924 0.000 1.730 573 G CA 0.810 45.268 45.100 -1.070 0.000 1.057 573 G HN 2.014 nan 8.290 nan 0.000 0.515 574 G N -0.840 107.111 108.800 -1.416 0.000 2.341 574 G HA2 0.688 4.649 3.960 0.002 0.000 0.299 574 G HA3 0.688 4.649 3.960 0.002 0.000 0.299 574 G C -1.774 172.719 174.900 -0.677 0.000 1.274 574 G CA 0.142 44.628 45.100 -1.024 0.000 0.853 574 G HN 1.285 nan 8.290 nan 0.000 0.493 575 V N -0.424 119.416 119.914 -0.123 0.000 2.735 575 V HA 0.755 4.876 4.120 0.002 0.000 0.310 575 V C -0.387 175.739 176.094 0.054 0.000 1.061 575 V CA -0.784 61.545 62.300 0.049 0.000 0.913 575 V CB 1.655 33.502 31.823 0.041 0.000 1.005 575 V HN 0.733 nan 8.190 nan 0.000 0.428 576 V N 4.152 124.068 119.914 0.002 0.000 2.540 576 V HA 0.565 4.686 4.120 0.002 0.000 0.302 576 V C -0.473 175.377 176.094 -0.407 0.000 1.035 576 V CA -0.591 61.588 62.300 -0.202 0.000 0.873 576 V CB 2.100 33.862 31.823 -0.102 0.000 0.992 576 V HN 0.632 nan 8.190 nan 0.000 0.428 577 V N 5.297 124.772 119.914 -0.733 0.000 2.448 577 V HA 0.567 4.688 4.120 0.002 0.000 0.295 577 V C -0.724 175.059 176.094 -0.519 0.000 1.025 577 V CA -0.472 61.445 62.300 -0.638 0.000 0.859 577 V CB 1.442 32.567 31.823 -1.163 0.000 0.988 577 V HN 0.654 nan 8.190 nan 0.000 0.431 578 F N 2.458 122.282 119.950 -0.211 0.000 2.470 578 F HA 0.812 5.340 4.527 0.002 0.000 0.329 578 F C 0.562 176.272 175.800 -0.149 0.000 1.072 578 F CA -0.443 57.457 58.000 -0.167 0.000 0.989 578 F CB 2.181 41.081 39.000 -0.167 0.000 1.193 578 F HN 0.544 nan 8.300 nan 0.000 0.481 579 S N 1.326 117.034 115.700 0.014 0.000 2.570 579 S HA 0.606 5.077 4.470 0.002 0.000 0.270 579 S C -1.448 173.063 174.600 -0.149 0.000 1.149 579 S CA -0.951 57.135 58.200 -0.190 0.000 0.837 579 S CB 1.322 64.333 63.200 -0.315 0.000 1.124 579 S HN 0.450 nan 8.310 nan 0.000 0.465 580 L N 2.933 124.036 121.223 -0.200 0.000 2.584 580 L HA 0.220 4.561 4.340 0.002 0.000 0.272 580 L C 0.589 177.406 176.870 -0.088 0.000 1.195 580 L CA 1.608 56.362 54.840 -0.144 0.000 0.920 580 L CB -1.127 40.844 42.059 -0.147 0.000 1.173 580 L HN 0.891 nan 8.230 nan 0.000 0.489 581 D N 3.155 123.527 120.400 -0.048 0.000 3.079 581 D HA -0.227 4.414 4.640 0.002 0.000 0.214 581 D C 1.155 177.459 176.300 0.007 0.000 1.145 581 D CA 1.213 55.208 54.000 -0.009 0.000 0.958 581 D CB -1.117 39.676 40.800 -0.012 0.000 1.117 581 D HN 1.100 nan 8.370 nan 0.000 0.416 582 G N 0.821 109.621 108.800 -0.000 0.000 2.155 582 G HA2 -0.398 3.563 3.960 0.002 0.000 0.257 582 G HA3 -0.398 3.563 3.960 0.002 0.000 0.257 582 G C 0.302 175.237 174.900 0.057 0.000 0.983 582 G CA 0.912 46.026 45.100 0.024 0.000 0.676 582 G HN 0.593 nan 8.290 nan 0.000 0.528 583 K N 0.489 120.904 120.400 0.025 0.000 2.524 583 K HA 0.443 4.764 4.320 0.002 0.000 0.279 583 K C 0.891 177.578 176.600 0.145 0.000 0.993 583 K CA 0.988 57.303 56.287 0.046 0.000 1.030 583 K CB -0.068 32.419 32.500 -0.021 0.000 0.891 583 K HN 0.858 nan 8.250 nan 0.000 0.488 584 G N 3.426 112.327 108.800 0.169 0.000 2.489 584 G HA2 0.225 4.186 3.960 0.002 0.000 0.305 584 G HA3 0.225 4.186 3.960 0.002 0.000 0.305 584 G C -2.550 172.384 174.900 0.057 0.000 1.311 584 G CA -0.946 44.299 45.100 0.242 0.000 0.813 584 G HN 0.380 nan 8.290 nan 0.000 0.480 585 P HA -0.092 nan 4.420 nan 0.000 0.216 585 P C 0.525 177.565 177.300 -0.433 0.000 1.154 585 P CA 1.326 64.174 63.100 -0.420 0.000 0.865 585 P CB -0.011 31.169 31.700 -0.867 0.000 0.789 586 Y N -0.974 119.321 120.300 -0.008 0.000 2.537 586 Y HA 0.067 4.618 4.550 0.002 0.000 0.303 586 Y C 1.500 177.414 175.900 0.022 0.000 1.176 586 Y CA -0.316 57.784 58.100 -0.001 0.000 1.273 586 Y CB -1.140 37.316 38.460 -0.007 0.000 1.110 586 Y HN -0.046 nan 8.280 nan 0.000 0.518 587 D N 0.188 120.651 120.400 0.106 0.000 2.263 587 D HA -0.153 4.488 4.640 0.002 0.000 0.208 587 D C 0.293 176.640 176.300 0.079 0.000 0.971 587 D CA 1.316 55.369 54.000 0.088 0.000 0.867 587 D CB 0.040 40.876 40.800 0.060 0.000 0.929 587 D HN 0.341 nan 8.370 nan 0.000 0.492 588 D N 0.211 120.659 120.400 0.080 0.000 2.485 588 D HA 0.088 4.729 4.640 0.002 0.000 0.229 588 D C -1.610 174.752 176.300 0.104 0.000 1.101 588 D CA -2.185 51.856 54.000 0.069 0.000 0.906 588 D CB 1.271 42.099 40.800 0.046 0.000 1.019 588 D HN -0.112 nan 8.370 nan 0.000 0.516 589 P HA -0.214 nan 4.420 nan 0.000 0.220 589 P C 0.513 177.858 177.300 0.074 0.000 1.142 589 P CA 0.921 64.072 63.100 0.085 0.000 0.801 589 P CB 0.376 32.105 31.700 0.050 0.000 0.764 590 N N -0.538 118.205 118.700 0.072 0.000 2.415 590 N HA 0.016 4.757 4.740 0.002 0.000 0.176 590 N C 0.425 175.981 175.510 0.077 0.000 1.042 590 N CA 0.170 53.254 53.050 0.057 0.000 0.902 590 N CB 0.175 38.683 38.487 0.036 0.000 0.986 590 N HN 0.079 nan 8.380 nan 0.000 0.447 591 V N 0.995 120.979 119.914 0.118 0.000 2.599 591 V HA 0.137 4.258 4.120 0.002 0.000 0.300 591 V C 1.518 177.739 176.094 0.211 0.000 1.034 591 V CA 0.965 63.347 62.300 0.136 0.000 1.115 591 V CB 0.437 32.328 31.823 0.113 0.000 0.934 591 V HN 0.590 nan 8.190 nan 0.000 0.485 592 G N 3.059 111.945 108.800 0.144 0.000 2.199 592 G HA2 -0.188 3.773 3.960 0.002 0.000 0.254 592 G HA3 -0.188 3.773 3.960 0.002 0.000 0.254 592 G C 0.154 175.096 174.900 0.069 0.000 0.982 592 G CA 0.087 45.265 45.100 0.130 0.000 0.632 592 G HN 0.630 nan 8.290 nan 0.000 0.529 593 E N -0.936 119.303 120.200 0.065 0.000 2.371 593 E HA 0.357 4.708 4.350 0.002 0.000 0.257 593 E C -0.135 176.541 176.600 0.127 0.000 1.134 593 E CA -0.683 55.767 56.400 0.083 0.000 0.919 593 E CB 0.698 30.437 29.700 0.066 0.000 1.025 593 E HN 0.342 nan 8.360 nan 0.000 0.438 594 W N 2.721 124.014 121.300 -0.013 0.000 2.331 594 W HA 0.185 4.846 4.660 0.002 0.000 0.306 594 W C -0.216 176.300 176.519 -0.005 0.000 1.162 594 W CA -0.280 57.060 57.345 -0.008 0.000 1.232 594 W CB 0.316 29.769 29.460 -0.011 0.000 1.235 594 W HN 0.335 nan 8.180 nan 0.000 0.479 595 K N 0.000 119.996 120.400 -0.673 0.000 2.780 595 K HA 0.000 4.321 4.320 0.002 0.000 0.191 595 K CA 0.000 55.902 56.287 -0.641 0.000 0.838 595 K CB 0.000 32.313 32.500 -0.311 0.000 1.064 595 K HN 0.000 nan 8.250 nan 0.000 0.543