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 1n7u_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANFNVPKLGV FPVAAVFDID NVPEDSSATG SRWLPSIYQG GNYWGGGPQA DATA SEQUENCE LHAQVSNFDS SNRLPYNPRT ENNPAGNCAF AFNPFGQYIS NISSAQSVHR DATA SEQUENCE RIYGIDLNDE PLFSPNAASI TNGGNPTMSQ DTGYHNIGPI NTAYKAEIFR DATA SEQUENCE PVNPLPMSDT APDPETLEPG QTEPLIKSDG VYSNSGIASF IFDRPVTEPN DATA SEQUENCE PNWPPLPPPV IPIIYPTPAL GIGAAAAYGF GYQVTVYRWE EIPVEFIADP DATA SEQUENCE ETcPAQPTTD KVIIRTTDLN PEGSPcAYEA GIILVRQTSN PMNAVAGRLV DATA SEQUENCE PYVEDIAVDI FLTGKFFTLN PPLRITNNYF ADDEVKENTV TIGNYTTTLS DATA SEQUENCE SAYYAVYKTD GYGGATCFIA SGGAGISALV QLQDNSVLDV LYYSLPLSLG DATA SEQUENCE GSKAAIDEWV ANNCGLFPMS GGLDKTTLLE IPRRQLEAIN PQDGPGQYDL DATA SEQUENCE FILDDSGAYA SFSSFIGYPE AAYYVAGAAT FMDVENPDEI IFILRNGAGW DATA SEQUENCE YACEIGDALK IADDEFDSVD YFAYRGGVMF IGSARYTEGG DPLPIKYRAI DATA SEQUENCE IPGL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.366 177.584 -0.363 0.000 1.274 2 A CA 0.000 51.916 52.037 -0.202 0.000 0.836 2 A CB 0.000 18.866 19.000 -0.223 0.000 0.831 3 N N 0.349 118.746 118.700 -0.506 0.000 2.509 3 N HA 0.763 5.503 4.740 0.000 0.000 0.287 3 N C -1.380 173.569 175.510 -0.935 0.000 1.121 3 N CA 0.288 53.040 53.050 -0.496 0.000 0.977 3 N CB 0.583 38.897 38.487 -0.288 0.000 1.167 3 N HN 0.442 nan 8.380 nan 0.000 0.476 4 F N 0.487 120.192 119.950 -0.408 0.000 2.539 4 F HA 0.305 4.832 4.527 -0.000 0.000 0.328 4 F C 0.173 175.845 175.800 -0.213 0.000 1.148 4 F CA -1.071 56.695 58.000 -0.390 0.000 0.940 4 F CB 1.021 39.571 39.000 -0.750 0.000 1.194 4 F HN 0.118 nan 8.300 nan 0.000 0.438 5 N N 1.884 120.595 118.700 0.018 0.000 2.492 5 N HA 0.347 5.087 4.740 0.000 0.000 0.260 5 N C -0.781 174.812 175.510 0.139 0.000 1.215 5 N CA -0.063 53.019 53.050 0.054 0.000 0.923 5 N CB 1.432 39.936 38.487 0.028 0.000 1.092 5 N HN 0.276 nan 8.380 nan 0.000 0.448 6 V N 4.005 124.013 119.914 0.157 0.000 2.409 6 V HA 0.349 4.469 4.120 0.000 0.000 0.290 6 V C -2.121 174.151 176.094 0.297 0.000 1.017 6 V CA -1.487 60.952 62.300 0.231 0.000 0.841 6 V CB 1.862 33.829 31.823 0.240 0.000 1.003 6 V HN 0.611 nan 8.190 nan 0.000 0.426 7 P HA 0.216 nan 4.420 nan 0.000 0.278 7 P C -0.857 176.422 177.300 -0.036 0.000 1.238 7 P CA -0.629 62.545 63.100 0.123 0.000 0.794 7 P CB 1.401 33.112 31.700 0.019 0.000 0.955 8 K N 3.093 123.338 120.400 -0.259 0.000 2.310 8 K HA 0.199 4.519 4.320 0.000 0.000 0.290 8 K C 0.746 176.929 176.600 -0.695 0.000 1.077 8 K CA -0.306 55.364 56.287 -1.029 0.000 0.922 8 K CB -0.187 31.767 32.500 -0.911 0.000 1.057 8 K HN 0.425 nan 8.250 nan 0.000 0.479 9 L N 3.133 123.837 121.223 -0.865 0.000 2.567 9 L HA 0.261 4.601 4.340 0.000 0.000 0.225 9 L C 1.010 177.622 176.870 -0.430 0.000 1.119 9 L CA 0.157 54.621 54.840 -0.627 0.000 0.871 9 L CB 0.188 41.797 42.059 -0.749 0.000 1.036 9 L HN 0.967 nan 8.230 nan 0.000 0.459 10 G N -0.812 107.693 108.800 -0.491 0.000 2.345 10 G HA2 0.270 4.230 3.960 0.000 0.000 0.285 10 G HA3 0.270 4.230 3.960 0.000 0.000 0.285 10 G C -1.875 172.883 174.900 -0.237 0.000 1.297 10 G CA -0.625 44.354 45.100 -0.202 0.000 0.875 10 G HN -0.337 nan 8.290 nan 0.000 0.506 11 V N 0.914 120.741 119.914 -0.146 0.000 2.482 11 V HA 0.456 4.576 4.120 0.000 0.000 0.295 11 V C -0.494 175.562 176.094 -0.063 0.000 1.026 11 V CA -0.485 61.731 62.300 -0.140 0.000 0.856 11 V CB 1.196 32.984 31.823 -0.059 0.000 1.001 11 V HN 0.589 nan 8.190 nan 0.000 0.424 12 F N 7.374 127.233 119.950 -0.152 0.000 2.472 12 F HA 0.319 4.846 4.527 -0.000 0.000 0.364 12 F C -1.368 174.338 175.800 -0.157 0.000 1.090 12 F CA -1.748 56.099 58.000 -0.256 0.000 1.188 12 F CB 1.290 39.968 39.000 -0.537 0.000 1.105 12 F HN 0.312 nan 8.300 nan 0.000 0.536 13 P HA 0.161 nan 4.420 nan 0.000 0.279 13 P C -0.831 176.483 177.300 0.022 0.000 1.276 13 P CA -0.347 62.779 63.100 0.042 0.000 0.801 13 P CB 1.564 33.281 31.700 0.029 0.000 1.127 14 V N 0.947 120.879 119.914 0.030 0.000 2.461 14 V HA 0.252 4.372 4.120 0.000 0.000 0.275 14 V C 1.527 177.629 176.094 0.013 0.000 1.047 14 V CA 0.295 62.614 62.300 0.031 0.000 0.955 14 V CB 0.325 32.176 31.823 0.047 0.000 0.988 14 V HN 0.745 nan 8.190 nan 0.000 0.471 15 A N 4.049 126.876 122.820 0.012 0.000 2.095 15 A HA 0.752 5.072 4.320 0.000 0.000 0.212 15 A C 0.916 178.503 177.584 0.005 0.000 1.162 15 A CA 0.855 52.896 52.037 0.007 0.000 0.753 15 A CB 0.139 19.143 19.000 0.007 0.000 0.840 15 A HN 1.361 nan 8.150 nan 0.000 0.468 16 A N -1.921 120.907 122.820 0.013 0.000 2.590 16 A HA 0.546 4.866 4.320 0.000 0.000 0.294 16 A C -1.572 175.968 177.584 -0.074 0.000 1.046 16 A CA -0.281 51.711 52.037 -0.075 0.000 0.684 16 A CB 0.502 19.470 19.000 -0.053 0.000 1.279 16 A HN 0.609 nan 8.150 nan 0.000 0.415 17 V N 1.128 120.865 119.914 -0.295 0.000 2.638 17 V HA 0.750 4.870 4.120 0.000 0.000 0.306 17 V C -1.343 174.527 176.094 -0.373 0.000 1.052 17 V CA -0.358 61.853 62.300 -0.149 0.000 0.885 17 V CB 1.419 33.210 31.823 -0.054 0.000 0.999 17 V HN 0.742 nan 8.190 nan 0.000 0.424 18 F N 1.271 121.220 119.950 -0.001 0.000 2.577 18 F HA 0.612 5.139 4.527 0.000 0.000 0.318 18 F C 0.305 176.119 175.800 0.024 0.000 1.065 18 F CA -0.911 57.095 58.000 0.010 0.000 0.929 18 F CB 1.463 40.463 39.000 0.001 0.000 1.237 18 F HN 0.367 nan 8.300 nan 0.000 0.468 19 D N 1.243 121.778 120.400 0.226 0.000 2.326 19 D HA 0.561 5.201 4.640 0.000 0.000 0.251 19 D C -0.548 175.854 176.300 0.170 0.000 1.023 19 D CA -0.079 54.021 54.000 0.167 0.000 0.966 19 D CB 2.290 43.163 40.800 0.122 0.000 1.156 19 D HN 0.357 nan 8.370 nan 0.000 0.494 20 I N 1.447 122.119 120.570 0.170 0.000 2.641 20 I HA 0.089 4.259 4.170 0.000 0.000 0.275 20 I C -0.394 175.825 176.117 0.170 0.000 1.129 20 I CA -0.253 61.138 61.300 0.151 0.000 1.094 20 I CB 1.158 39.228 38.000 0.117 0.000 1.232 20 I HN 0.042 nan 8.210 nan 0.000 0.503 21 D N 2.018 122.493 120.400 0.126 0.000 2.398 21 D HA 0.041 4.681 4.640 0.000 0.000 0.210 21 D C 0.857 177.200 176.300 0.071 0.000 1.094 21 D CA 0.396 54.461 54.000 0.108 0.000 0.839 21 D CB 0.280 41.132 40.800 0.086 0.000 0.963 21 D HN 0.597 nan 8.370 nan 0.000 0.506 22 N N 0.431 119.162 118.700 0.053 0.000 2.839 22 N HA 0.214 4.954 4.740 0.000 0.000 0.314 22 N C -0.403 175.088 175.510 -0.032 0.000 1.449 22 N CA -0.472 52.585 53.050 0.011 0.000 1.050 22 N CB 0.648 39.137 38.487 0.004 0.000 1.364 22 N HN -0.143 nan 8.380 nan 0.000 0.512 23 V N -3.834 116.063 119.914 -0.029 0.000 3.114 23 V HA 0.665 4.785 4.120 0.000 0.000 0.308 23 V C -2.763 173.309 176.094 -0.037 0.000 1.168 23 V CA -2.367 59.874 62.300 -0.098 0.000 1.015 23 V CB 1.010 32.707 31.823 -0.211 0.000 1.050 23 V HN -0.030 nan 8.190 nan 0.000 0.433 24 P HA 0.184 nan 4.420 nan 0.000 0.262 24 P C -0.449 176.889 177.300 0.064 0.000 1.182 24 P CA 0.283 63.383 63.100 0.000 0.000 0.761 24 P CB 0.157 31.850 31.700 -0.012 0.000 0.795 25 E N 2.532 122.771 120.200 0.065 0.000 2.324 25 E HA 0.105 4.455 4.350 0.000 0.000 0.271 25 E C -0.422 176.229 176.600 0.085 0.000 1.028 25 E CA -0.021 56.435 56.400 0.093 0.000 0.890 25 E CB 0.417 30.151 29.700 0.057 0.000 1.004 25 E HN 0.394 nan 8.360 nan 0.000 0.431 26 D N 1.703 122.174 120.400 0.119 0.000 2.256 26 D HA 0.093 4.733 4.640 0.000 0.000 0.246 26 D C -0.527 175.769 176.300 -0.006 0.000 1.042 26 D CA -0.345 53.690 54.000 0.059 0.000 0.841 26 D CB 1.989 42.834 40.800 0.076 0.000 1.223 26 D HN 0.212 nan 8.370 nan 0.000 0.470 27 S N 0.603 116.285 115.700 -0.029 0.000 2.510 27 S HA 0.040 4.510 4.470 0.000 0.000 0.279 27 S C 1.256 175.804 174.600 -0.087 0.000 1.284 27 S CA -0.377 57.784 58.200 -0.064 0.000 1.059 27 S CB 0.539 63.711 63.200 -0.047 0.000 0.901 27 S HN 0.319 nan 8.310 nan 0.000 0.491 28 S N 4.166 119.774 115.700 -0.153 0.000 2.493 28 S HA -0.087 4.383 4.470 0.000 0.000 0.243 28 S C 1.764 176.342 174.600 -0.037 0.000 0.991 28 S CA 1.017 59.138 58.200 -0.133 0.000 0.957 28 S CB -0.217 62.774 63.200 -0.348 0.000 0.756 28 S HN 0.824 nan 8.310 nan 0.000 0.521 29 A N 1.033 123.818 122.820 -0.057 0.000 2.095 29 A HA 0.079 4.399 4.320 0.000 0.000 0.212 29 A C 2.232 179.835 177.584 0.030 0.000 1.162 29 A CA 1.150 53.200 52.037 0.021 0.000 0.753 29 A CB -0.431 18.576 19.000 0.011 0.000 0.840 29 A HN 0.570 nan 8.150 nan 0.000 0.468 30 T N -4.440 110.120 114.554 0.010 0.000 3.034 30 T HA 0.479 4.829 4.350 0.000 0.000 0.248 30 T C 1.028 175.740 174.700 0.022 0.000 1.040 30 T CA 1.091 63.198 62.100 0.011 0.000 1.107 30 T CB 0.143 69.009 68.868 -0.003 0.000 0.932 30 T HN 1.829 nan 8.240 nan 0.000 0.474 31 G N 0.792 109.602 108.800 0.016 0.000 2.497 31 G HA2 0.193 4.153 3.960 0.000 0.000 0.686 31 G HA3 0.193 4.153 3.960 0.000 0.000 0.686 31 G C -0.618 174.171 174.900 -0.185 0.000 1.288 31 G CA -0.350 44.754 45.100 0.007 0.000 0.899 31 G HN 0.703 nan 8.290 nan 0.000 0.608 32 S N -0.918 114.519 115.700 -0.439 0.000 2.537 32 S HA 0.478 4.948 4.470 0.000 0.000 0.275 32 S C 1.770 176.264 174.600 -0.178 0.000 1.272 32 S CA 0.479 58.432 58.200 -0.412 0.000 1.050 32 S CB 0.735 63.468 63.200 -0.778 0.000 0.961 32 S HN 1.140 nan 8.310 nan 0.000 0.496 33 R N 3.919 124.391 120.500 -0.046 0.000 2.275 33 R HA 0.088 4.428 4.340 0.000 0.000 0.199 33 R C 1.060 177.449 176.300 0.148 0.000 0.989 33 R CA 0.680 56.822 56.100 0.069 0.000 1.016 33 R CB -0.125 30.250 30.300 0.124 0.000 0.918 33 R HN 0.866 nan 8.270 nan 0.000 0.473 34 W N -0.964 120.304 121.300 -0.053 0.000 2.355 34 W HA 0.388 5.048 4.660 -0.000 0.000 0.303 34 W C -0.888 175.607 176.519 -0.040 0.000 0.939 34 W CA -0.726 56.588 57.345 -0.052 0.000 1.377 34 W CB 0.082 29.480 29.460 -0.104 0.000 1.048 34 W HN -0.111 nan 8.180 nan 0.000 0.542 35 L N 4.006 124.873 121.223 -0.594 0.000 2.319 35 L HA 0.597 4.937 4.340 0.000 0.000 0.281 35 L C -2.586 174.230 176.870 -0.090 0.000 1.005 35 L CA -2.177 52.371 54.840 -0.487 0.000 0.828 35 L CB 1.403 42.950 42.059 -0.853 0.000 1.227 35 L HN -0.373 nan 8.230 nan 0.000 0.415 36 P HA 0.128 nan 4.420 nan 0.000 0.265 36 P C -0.772 176.633 177.300 0.176 0.000 1.193 36 P CA -0.037 63.088 63.100 0.041 0.000 0.765 36 P CB 0.563 32.107 31.700 -0.261 0.000 0.823 37 S N 3.018 118.838 115.700 0.200 0.000 2.603 37 S HA 0.126 4.596 4.470 0.000 0.000 0.268 37 S C 1.473 176.060 174.600 -0.022 0.000 1.317 37 S CA -0.565 57.597 58.200 -0.062 0.000 1.012 37 S CB -0.039 63.112 63.200 -0.082 0.000 0.926 37 S HN 0.523 nan 8.310 nan 0.000 0.539 38 I N -1.695 118.781 120.570 -0.157 0.000 3.010 38 I HA -0.049 4.121 4.170 0.000 0.000 0.271 38 I C 0.596 176.537 176.117 -0.294 0.000 1.293 38 I CA 1.047 62.214 61.300 -0.223 0.000 1.452 38 I CB -0.641 37.107 38.000 -0.420 0.000 1.082 38 I HN 0.630 nan 8.210 nan 0.000 0.484 39 Y N 1.224 121.491 120.300 -0.056 0.000 2.493 39 Y HA 0.269 4.819 4.550 -0.000 0.000 0.275 39 Y C 1.491 177.415 175.900 0.040 0.000 1.183 39 Y CA -0.038 58.053 58.100 -0.014 0.000 1.258 39 Y CB 0.118 38.558 38.460 -0.034 0.000 1.108 39 Y HN 0.290 nan 8.280 nan 0.000 0.521 40 Q N -0.829 119.080 119.800 0.181 0.000 2.175 40 Q HA 0.185 4.525 4.340 0.000 0.000 0.225 40 Q C 2.002 178.150 176.000 0.246 0.000 0.837 40 Q CA 0.041 55.981 55.803 0.228 0.000 1.032 40 Q CB 0.717 29.649 28.738 0.324 0.000 1.137 40 Q HN 0.568 nan 8.270 nan 0.000 0.483 41 G N 0.523 109.414 108.800 0.153 0.000 2.450 41 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 41 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 41 G C 1.186 176.147 174.900 0.102 0.000 1.130 41 G CA 0.843 46.018 45.100 0.126 0.000 0.760 41 G HN 0.486 nan 8.290 nan 0.000 0.557 42 G N -0.016 108.823 108.800 0.065 0.000 2.679 42 G HA2 -0.036 3.924 3.960 0.000 0.000 0.212 42 G HA3 -0.036 3.924 3.960 0.000 0.000 0.212 42 G C 1.266 176.115 174.900 -0.086 0.000 1.137 42 G CA 0.523 45.609 45.100 -0.022 0.000 0.787 42 G HN 0.525 nan 8.290 nan 0.000 0.534 43 N N -1.456 117.230 118.700 -0.023 0.000 2.236 43 N HA 0.250 4.990 4.740 0.000 0.000 0.196 43 N C -0.819 174.522 175.510 -0.282 0.000 1.114 43 N CA -0.069 52.865 53.050 -0.194 0.000 0.859 43 N CB 0.516 38.898 38.487 -0.176 0.000 0.982 43 N HN 0.353 nan 8.380 nan 0.000 0.493 44 Y N -1.708 118.613 120.300 0.035 0.000 2.609 44 Y HA 0.382 4.932 4.550 0.000 0.000 0.342 44 Y C -1.115 174.861 175.900 0.127 0.000 1.058 44 Y CA -1.224 56.940 58.100 0.105 0.000 1.055 44 Y CB 1.252 39.757 38.460 0.074 0.000 1.292 44 Y HN -0.002 nan 8.280 nan 0.000 0.476 45 W N 2.496 123.910 121.300 0.190 0.000 1.683 45 W HA 0.521 5.181 4.660 -0.000 0.000 0.295 45 W C -0.176 176.385 176.519 0.071 0.000 0.865 45 W CA -1.470 55.932 57.345 0.095 0.000 2.079 45 W CB 0.624 30.146 29.460 0.104 0.000 2.263 45 W HN 0.632 nan 8.180 nan 0.000 0.427 46 G N 0.946 109.870 108.800 0.206 0.000 2.464 46 G HA2 0.299 4.259 3.960 0.000 0.000 0.231 46 G HA3 0.299 4.259 3.960 0.000 0.000 0.231 46 G C 0.737 175.740 174.900 0.173 0.000 1.267 46 G CA 0.564 45.655 45.100 -0.016 0.000 0.863 46 G HN 0.650 nan 8.290 nan 0.000 0.559 47 G N -0.261 108.691 108.800 0.253 0.000 3.738 47 G HA2 0.620 4.580 3.960 0.000 0.000 0.241 47 G HA3 0.620 4.580 3.960 0.000 0.000 0.241 47 G C 0.382 175.344 174.900 0.104 0.000 1.068 47 G CA 0.841 46.062 45.100 0.201 0.000 0.899 47 G HN 1.563 nan 8.290 nan 0.000 0.519 48 G N -0.072 108.784 108.800 0.094 0.000 2.321 48 G HA2 0.469 4.429 3.960 0.000 0.000 0.296 48 G HA3 0.469 4.429 3.960 0.000 0.000 0.296 48 G C -3.184 171.562 174.900 -0.257 0.000 1.287 48 G CA -0.447 44.529 45.100 -0.207 0.000 0.846 48 G HN -0.083 nan 8.290 nan 0.000 0.508 49 P HA 0.179 nan 4.420 nan 0.000 0.225 49 P C -0.679 176.626 177.300 0.009 0.000 1.813 49 P CA 0.409 63.323 63.100 -0.310 0.000 1.013 49 P CB 0.361 31.672 31.700 -0.648 0.000 1.961 50 Q N 1.526 121.323 119.800 -0.005 0.000 2.323 50 Q HA 0.669 5.009 4.340 0.000 0.000 0.271 50 Q C -1.757 174.275 176.000 0.054 0.000 1.048 50 Q CA -0.840 55.019 55.803 0.093 0.000 0.792 50 Q CB 2.311 31.054 28.738 0.008 0.000 1.280 50 Q HN 0.268 nan 8.270 nan 0.000 0.441 51 A N 4.405 127.296 122.820 0.118 0.000 2.371 51 A HA 0.734 5.054 4.320 0.000 0.000 0.311 51 A C -1.557 176.069 177.584 0.069 0.000 1.068 51 A CA -0.592 51.526 52.037 0.136 0.000 0.744 51 A CB 1.173 20.238 19.000 0.108 0.000 1.239 51 A HN 0.629 nan 8.150 nan 0.000 0.435 52 L N 1.665 122.852 121.223 -0.060 0.000 2.323 52 L HA 0.671 5.011 4.340 0.000 0.000 0.265 52 L C -0.747 175.979 176.870 -0.241 0.000 1.012 52 L CA -0.455 54.144 54.840 -0.403 0.000 0.820 52 L CB 1.848 43.151 42.059 -1.260 0.000 1.334 52 L HN 0.989 nan 8.230 nan 0.000 0.427 53 H N 0.831 119.788 119.070 -0.188 0.000 3.042 53 H HA 0.680 5.236 4.556 0.000 0.000 0.345 53 H C -1.320 174.057 175.328 0.083 0.000 1.052 53 H CA -0.490 55.568 56.048 0.016 0.000 1.311 53 H CB 1.752 31.534 29.762 0.034 0.000 1.810 53 H HN 0.763 nan 8.280 nan 0.000 0.505 54 A N 4.668 127.287 122.820 -0.335 0.000 2.304 54 A HA 0.615 4.935 4.320 0.000 0.000 0.323 54 A C -0.738 176.635 177.584 -0.353 0.000 1.195 54 A CA -0.713 51.189 52.037 -0.225 0.000 0.826 54 A CB 0.999 19.999 19.000 -0.000 0.000 1.184 54 A HN 0.739 nan 8.150 nan 0.000 0.496 55 Q N 0.810 120.525 119.800 -0.140 0.000 2.345 55 Q HA 0.595 4.935 4.340 0.000 0.000 0.268 55 Q C -1.191 174.935 176.000 0.210 0.000 1.054 55 Q CA -0.932 54.885 55.803 0.024 0.000 0.835 55 Q CB 2.626 31.425 28.738 0.102 0.000 1.339 55 Q HN 0.498 nan 8.270 nan 0.000 0.447 56 V N 1.341 121.376 119.914 0.202 0.000 2.435 56 V HA 0.289 4.409 4.120 0.000 0.000 0.290 56 V C 0.044 176.191 176.094 0.088 0.000 1.030 56 V CA -0.461 61.947 62.300 0.180 0.000 0.881 56 V CB 1.580 33.489 31.823 0.144 0.000 0.983 56 V HN 0.770 nan 8.190 nan 0.000 0.445 57 S N 4.315 119.926 115.700 -0.147 0.000 2.610 57 S HA 0.298 4.768 4.470 0.000 0.000 0.273 57 S C 0.225 174.762 174.600 -0.105 0.000 1.274 57 S CA -0.710 57.153 58.200 -0.562 0.000 1.023 57 S CB 0.470 62.987 63.200 -1.137 0.000 0.962 57 S HN 0.788 nan 8.310 nan 0.000 0.523 58 N N 2.063 120.675 118.700 -0.145 0.000 2.492 58 N HA 0.318 5.058 4.740 0.000 0.000 0.260 58 N C -0.612 174.894 175.510 -0.006 0.000 1.215 58 N CA 0.598 53.591 53.050 -0.095 0.000 0.923 58 N CB 0.285 38.695 38.487 -0.128 0.000 1.092 58 N HN 0.592 nan 8.380 nan 0.000 0.448 59 F N -0.872 119.026 119.950 -0.086 0.000 2.662 59 F HA 0.576 5.103 4.527 -0.000 0.000 0.312 59 F C -0.783 174.990 175.800 -0.045 0.000 1.113 59 F CA -1.126 56.832 58.000 -0.070 0.000 0.951 59 F CB 1.260 40.223 39.000 -0.062 0.000 1.344 59 F HN 0.329 nan 8.300 nan 0.000 0.462 60 D N -0.816 119.658 120.400 0.123 0.000 2.904 60 D HA 0.261 4.901 4.640 0.000 0.000 0.290 60 D C 0.491 176.883 176.300 0.155 0.000 1.180 60 D CA 0.010 54.039 54.000 0.049 0.000 1.065 60 D CB 0.476 41.267 40.800 -0.016 0.000 1.386 60 D HN 0.567 nan 8.370 nan 0.000 0.599 61 S N -1.084 114.671 115.700 0.093 0.000 2.547 61 S HA -0.105 4.365 4.470 0.000 0.000 0.235 61 S C 1.580 176.188 174.600 0.014 0.000 0.980 61 S CA 1.155 59.418 58.200 0.105 0.000 0.941 61 S CB -0.908 62.355 63.200 0.104 0.000 0.763 61 S HN 0.551 nan 8.310 nan 0.000 0.532 62 S N 1.450 117.149 115.700 -0.002 0.000 2.446 62 S HA 0.084 4.554 4.470 0.000 0.000 0.225 62 S C 0.404 174.956 174.600 -0.081 0.000 1.016 62 S CA -0.078 58.086 58.200 -0.060 0.000 0.943 62 S CB -0.901 62.280 63.200 -0.033 0.000 0.786 62 S HN 0.604 nan 8.310 nan 0.000 0.508 63 N N 2.478 121.168 118.700 -0.016 0.000 2.739 63 N HA 0.265 5.005 4.740 0.000 0.000 0.266 63 N C -0.599 174.863 175.510 -0.081 0.000 1.168 63 N CA -0.140 52.891 53.050 -0.031 0.000 1.055 63 N CB 0.383 38.889 38.487 0.031 0.000 1.393 63 N HN 0.382 nan 8.380 nan 0.000 0.514 64 R N 1.021 121.416 120.500 -0.174 0.000 2.540 64 R HA 0.493 4.833 4.340 0.000 0.000 0.287 64 R C -0.878 175.340 176.300 -0.137 0.000 0.980 64 R CA -1.056 54.909 56.100 -0.226 0.000 0.966 64 R CB 1.430 31.310 30.300 -0.699 0.000 1.106 64 R HN 0.220 nan 8.270 nan 0.000 0.480 65 L N 3.902 125.100 121.223 -0.043 0.000 2.324 65 L HA 0.443 4.783 4.340 0.000 0.000 0.274 65 L C -2.614 174.283 176.870 0.045 0.000 1.012 65 L CA -2.155 52.626 54.840 -0.097 0.000 0.859 65 L CB 1.340 43.251 42.059 -0.246 0.000 1.224 65 L HN 0.399 nan 8.230 nan 0.000 0.429 66 P HA -0.013 nan 4.420 nan 0.000 0.269 66 P C -1.469 175.886 177.300 0.091 0.000 1.209 66 P CA 0.141 63.310 63.100 0.115 0.000 0.776 66 P CB 0.148 31.877 31.700 0.048 0.000 0.876 67 Y N 3.329 123.637 120.300 0.014 0.000 2.640 67 Y HA 0.176 4.726 4.550 0.000 0.000 0.355 67 Y C 0.111 175.896 175.900 -0.191 0.000 1.088 67 Y CA -0.094 57.910 58.100 -0.161 0.000 1.443 67 Y CB -0.708 37.587 38.460 -0.275 0.000 1.224 67 Y HN 0.200 nan 8.280 nan 0.000 0.516 68 N N 8.583 126.935 118.700 -0.580 0.000 2.851 68 N HA 0.271 5.011 4.740 0.000 0.000 0.248 68 N C -3.189 171.957 175.510 -0.607 0.000 1.221 68 N CA -2.436 50.357 53.050 -0.428 0.000 0.847 68 N CB 1.071 39.445 38.487 -0.189 0.000 1.150 68 N HN 0.260 nan 8.380 nan 0.000 0.507 69 P HA 0.068 nan 4.420 nan 0.000 0.271 69 P C -0.403 176.719 177.300 -0.296 0.000 1.226 69 P CA -0.158 62.553 63.100 -0.647 0.000 0.765 69 P CB 0.810 32.154 31.700 -0.593 0.000 0.835 70 R N 3.294 123.649 120.500 -0.241 0.000 2.248 70 R HA 0.341 4.681 4.340 0.000 0.000 0.337 70 R C 0.033 176.283 176.300 -0.083 0.000 1.085 70 R CA 0.033 56.056 56.100 -0.128 0.000 0.934 70 R CB -0.041 30.196 30.300 -0.106 0.000 1.034 70 R HN 0.594 nan 8.270 nan 0.000 0.465 71 T N -0.626 113.900 114.554 -0.047 0.000 2.838 71 T HA 0.332 4.682 4.350 0.000 0.000 0.292 71 T C 1.205 175.904 174.700 -0.001 0.000 1.113 71 T CA -0.205 61.886 62.100 -0.016 0.000 1.008 71 T CB 1.450 70.318 68.868 0.000 0.000 1.259 71 T HN 0.433 nan 8.240 nan 0.000 0.520 72 E N 0.886 121.091 120.200 0.009 0.000 2.130 72 E HA -0.215 4.135 4.350 0.000 0.000 0.196 72 E C 1.651 178.259 176.600 0.014 0.000 0.998 72 E CA 2.241 58.648 56.400 0.012 0.000 0.806 72 E CB -1.327 28.382 29.700 0.015 0.000 0.738 72 E HN 0.776 nan 8.360 nan 0.000 0.459 73 N N -0.096 118.616 118.700 0.020 0.000 2.354 73 N HA 0.020 4.760 4.740 0.000 0.000 0.179 73 N C 0.692 176.218 175.510 0.028 0.000 1.021 73 N CA 1.153 54.219 53.050 0.027 0.000 0.887 73 N CB 0.289 38.798 38.487 0.038 0.000 0.974 73 N HN 0.410 nan 8.380 nan 0.000 0.437 74 N N -0.010 118.700 118.700 0.017 0.000 2.765 74 N HA 0.210 4.950 4.740 0.000 0.000 0.277 74 N C -2.316 173.187 175.510 -0.011 0.000 1.750 74 N CA -1.753 51.302 53.050 0.009 0.000 0.827 74 N CB 0.973 39.466 38.487 0.011 0.000 1.200 74 N HN -0.102 nan 8.380 nan 0.000 0.494 75 P HA -0.070 nan 4.420 nan 0.000 0.228 75 P C 0.619 177.912 177.300 -0.012 0.000 1.151 75 P CA 0.688 63.783 63.100 -0.008 0.000 0.770 75 P CB 0.349 32.049 31.700 0.000 0.000 0.786 76 A N -0.140 122.673 122.820 -0.012 0.000 2.275 76 A HA 0.360 4.680 4.320 0.000 0.000 0.212 76 A C 1.434 179.004 177.584 -0.024 0.000 1.201 76 A CA 0.213 52.243 52.037 -0.011 0.000 0.843 76 A CB -0.955 18.043 19.000 -0.004 0.000 0.873 76 A HN 0.282 nan 8.150 nan 0.000 0.492 77 G N 0.380 109.152 108.800 -0.047 0.000 2.636 77 G HA2 0.295 4.255 3.960 0.000 0.000 0.246 77 G HA3 0.295 4.255 3.960 0.000 0.000 0.246 77 G C 0.325 175.177 174.900 -0.079 0.000 1.216 77 G CA 0.195 45.242 45.100 -0.089 0.000 0.854 77 G HN 0.488 nan 8.290 nan 0.000 0.572 78 N N -1.493 117.155 118.700 -0.086 0.000 2.197 78 N HA 0.064 4.804 4.740 0.000 0.000 0.228 78 N C -0.526 174.988 175.510 0.006 0.000 1.212 78 N CA -0.401 52.651 53.050 0.003 0.000 0.883 78 N CB 0.015 38.575 38.487 0.122 0.000 1.107 78 N HN 0.228 nan 8.380 nan 0.000 0.519 79 C N 0.558 119.717 119.300 -0.235 0.000 2.322 79 C HA 0.815 5.275 4.460 0.000 0.000 0.324 79 C C 1.398 176.092 174.990 -0.492 0.000 1.284 79 C CA -0.548 58.205 59.018 -0.442 0.000 1.606 79 C CB 0.542 27.731 27.740 -0.917 0.000 2.251 79 C HN 0.539 nan 8.230 nan 0.000 0.502 80 A N 2.402 124.952 122.820 -0.449 0.000 2.252 80 A HA 0.346 4.666 4.320 0.000 0.000 0.213 80 A C 0.446 177.910 177.584 -0.200 0.000 1.188 80 A CA 0.049 51.835 52.037 -0.419 0.000 0.863 80 A CB -0.087 18.386 19.000 -0.879 0.000 0.893 80 A HN 0.844 nan 8.150 nan 0.000 0.495 81 F N -0.872 119.073 119.950 -0.009 0.000 2.399 81 F HA 0.749 5.276 4.527 -0.000 0.000 0.342 81 F C 0.433 176.363 175.800 0.218 0.000 1.106 81 F CA -1.558 56.524 58.000 0.136 0.000 1.196 81 F CB 0.249 39.337 39.000 0.146 0.000 1.163 81 F HN 0.095 nan 8.300 nan 0.000 0.547 82 A N 3.533 126.587 122.820 0.391 0.000 2.425 82 A HA 0.545 4.865 4.320 0.000 0.000 0.242 82 A C -1.181 176.617 177.584 0.356 0.000 1.077 82 A CA -0.081 52.139 52.037 0.306 0.000 0.781 82 A CB 0.055 19.190 19.000 0.225 0.000 1.020 82 A HN 0.921 nan 8.150 nan 0.000 0.494 83 F N 0.955 120.870 119.950 -0.058 0.000 2.670 83 F HA 0.415 4.942 4.527 0.000 0.000 0.332 83 F C -1.349 174.331 175.800 -0.201 0.000 1.179 83 F CA -1.271 56.543 58.000 -0.310 0.000 1.076 83 F CB 1.238 39.633 39.000 -1.008 0.000 1.322 83 F HN 0.545 nan 8.300 nan 0.000 0.515 84 N N 6.680 125.103 118.700 -0.460 0.000 2.733 84 N HA 0.297 5.037 4.740 0.000 0.000 0.271 84 N C -2.917 172.386 175.510 -0.346 0.000 1.720 84 N CA -1.109 51.729 53.050 -0.352 0.000 0.803 84 N CB 1.343 39.808 38.487 -0.037 0.000 1.208 84 N HN 0.250 nan 8.380 nan 0.000 0.498 85 P HA 0.209 nan 4.420 nan 0.000 0.272 85 P C -0.826 176.600 177.300 0.210 0.000 1.223 85 P CA -0.080 62.787 63.100 -0.388 0.000 0.784 85 P CB 0.686 31.904 31.700 -0.803 0.000 0.923 86 F N -1.644 118.423 119.950 0.195 0.000 2.773 86 F HA 0.813 5.340 4.527 -0.000 0.000 0.314 86 F C -0.778 175.177 175.800 0.257 0.000 1.160 86 F CA -0.595 57.556 58.000 0.251 0.000 0.920 86 F CB 0.978 40.022 39.000 0.075 0.000 1.323 86 F HN 0.690 nan 8.300 nan 0.000 0.457 87 G N 0.403 109.520 108.800 0.530 0.000 2.490 87 G HA2 0.581 4.541 3.960 0.000 0.000 0.308 87 G HA3 0.581 4.541 3.960 0.000 0.000 0.308 87 G C -2.388 172.494 174.900 -0.030 0.000 1.286 87 G CA -0.882 44.212 45.100 -0.010 0.000 0.825 87 G HN 0.865 nan 8.290 nan 0.000 0.479 88 Q N -1.377 118.083 119.800 -0.567 0.000 2.511 88 Q HA 0.448 4.788 4.340 0.000 0.000 0.289 88 Q C -1.972 173.810 176.000 -0.363 0.000 1.021 88 Q CA -0.777 54.911 55.803 -0.190 0.000 0.785 88 Q CB 3.028 31.750 28.738 -0.026 0.000 1.472 88 Q HN 0.533 nan 8.270 nan 0.000 0.411 89 Y N 1.167 121.553 120.300 0.144 0.000 2.385 89 Y HA 0.289 4.839 4.550 0.000 0.000 0.341 89 Y C -0.165 175.906 175.900 0.285 0.000 0.965 89 Y CA -0.798 57.439 58.100 0.229 0.000 1.180 89 Y CB 0.812 39.449 38.460 0.294 0.000 1.139 89 Y HN 0.335 nan 8.280 nan 0.000 0.502 90 I N 2.913 123.664 120.570 0.301 0.000 2.416 90 I HA 0.036 4.206 4.170 0.000 0.000 0.288 90 I C 0.547 176.845 176.117 0.301 0.000 1.051 90 I CA 0.029 61.453 61.300 0.207 0.000 1.375 90 I CB 1.182 39.224 38.000 0.070 0.000 1.407 90 I HN 0.458 nan 8.210 nan 0.000 0.516 91 S N 8.241 124.016 115.700 0.124 0.000 2.465 91 S HA 0.452 4.922 4.470 0.000 0.000 0.279 91 S C -0.273 174.279 174.600 -0.079 0.000 1.201 91 S CA -0.580 57.623 58.200 0.004 0.000 1.053 91 S CB -0.121 62.881 63.200 -0.329 0.000 0.953 91 S HN 0.861 nan 8.310 nan 0.000 0.488 92 N N 3.761 122.346 118.700 -0.192 0.000 2.823 92 N HA 0.109 4.849 4.740 0.000 0.000 0.251 92 N C 0.543 175.722 175.510 -0.550 0.000 1.392 92 N CA -0.799 51.771 53.050 -0.800 0.000 0.864 92 N CB 0.376 38.636 38.487 -0.380 0.000 1.481 92 N HN 0.417 nan 8.380 nan 0.000 0.508 93 I N 1.338 121.516 120.570 -0.655 0.000 2.147 93 I HA -0.336 3.834 4.170 0.000 0.000 0.245 93 I C 2.330 178.465 176.117 0.030 0.000 1.059 93 I CA 2.354 63.636 61.300 -0.029 0.000 1.320 93 I CB -0.562 37.445 38.000 0.012 0.000 1.021 93 I HN 0.772 nan 8.210 nan 0.000 0.415 94 S N -0.431 115.258 115.700 -0.017 0.000 2.345 94 S HA -0.191 4.279 4.470 0.000 0.000 0.220 94 S C 2.336 176.972 174.600 0.060 0.000 1.031 94 S CA 2.189 60.403 58.200 0.023 0.000 0.996 94 S CB -0.871 62.336 63.200 0.013 0.000 0.882 94 S HN 0.781 nan 8.310 nan 0.000 0.445 95 S N 1.778 117.539 115.700 0.101 0.000 2.382 95 S HA 0.074 4.544 4.470 0.000 0.000 0.228 95 S C 2.143 176.848 174.600 0.175 0.000 1.027 95 S CA 1.171 59.467 58.200 0.161 0.000 0.991 95 S CB -1.050 62.325 63.200 0.292 0.000 0.823 95 S HN 0.726 nan 8.310 nan 0.000 0.469 96 A N 1.764 124.740 122.820 0.261 0.000 1.902 96 A HA -0.118 4.202 4.320 0.000 0.000 0.217 96 A C 2.415 179.932 177.584 -0.111 0.000 1.181 96 A CA 1.538 53.633 52.037 0.097 0.000 0.623 96 A CB -0.768 18.341 19.000 0.182 0.000 0.818 96 A HN 0.496 nan 8.150 nan 0.000 0.443 97 Q N 0.234 120.032 119.800 -0.003 0.000 2.014 97 Q HA -0.166 4.174 4.340 0.000 0.000 0.207 97 Q C 2.532 178.540 176.000 0.013 0.000 0.993 97 Q CA 2.009 57.818 55.803 0.010 0.000 0.850 97 Q CB -0.883 27.874 28.738 0.032 0.000 0.916 97 Q HN 0.657 nan 8.270 nan 0.000 0.417 98 S N 0.420 116.118 115.700 -0.003 0.000 2.359 98 S HA -0.140 4.330 4.470 0.000 0.000 0.223 98 S C 2.210 176.752 174.600 -0.096 0.000 1.039 98 S CA 1.523 59.703 58.200 -0.033 0.000 1.042 98 S CB -0.492 62.699 63.200 -0.015 0.000 0.915 98 S HN 0.174 nan 8.310 nan 0.000 0.439 99 V N 1.698 121.536 119.914 -0.127 0.000 2.332 99 V HA -0.234 3.886 4.120 0.000 0.000 0.248 99 V C 2.303 178.369 176.094 -0.046 0.000 1.055 99 V CA 2.005 64.211 62.300 -0.156 0.000 1.038 99 V CB -0.793 30.916 31.823 -0.190 0.000 0.651 99 V HN 0.619 nan 8.190 nan 0.000 0.450 100 H N 0.610 119.609 119.070 -0.117 0.000 2.299 100 H HA -0.122 4.434 4.556 0.000 0.000 0.302 100 H C 2.628 178.038 175.328 0.137 0.000 1.078 100 H CA 2.037 58.148 56.048 0.106 0.000 1.323 100 H CB 0.155 29.935 29.762 0.029 0.000 1.381 100 H HN 0.292 nan 8.280 nan 0.000 0.498 101 R N -0.104 120.450 120.500 0.090 0.000 2.159 101 R HA -0.137 4.203 4.340 0.000 0.000 0.237 101 R C 2.539 178.798 176.300 -0.069 0.000 1.131 101 R CA 1.333 57.441 56.100 0.014 0.000 0.982 101 R CB -0.040 30.276 30.300 0.026 0.000 0.868 101 R HN 0.149 nan 8.270 nan 0.000 0.453 102 R N 1.649 122.053 120.500 -0.161 0.000 2.055 102 R HA -0.026 4.314 4.340 0.000 0.000 0.226 102 R C 2.088 178.204 176.300 -0.307 0.000 1.135 102 R CA 1.506 57.414 56.100 -0.319 0.000 0.959 102 R CB -0.500 29.407 30.300 -0.656 0.000 0.854 102 R HN 0.358 nan 8.270 nan 0.000 0.431 103 I N -2.190 118.219 120.570 -0.267 0.000 2.394 103 I HA -0.117 4.053 4.170 0.000 0.000 0.251 103 I C 0.995 176.946 176.117 -0.276 0.000 1.136 103 I CA 1.408 62.569 61.300 -0.232 0.000 1.425 103 I CB -0.404 37.508 38.000 -0.146 0.000 1.079 103 I HN 0.033 nan 8.210 nan 0.000 0.425 104 Y N 2.313 122.504 120.300 -0.182 0.000 2.471 104 Y HA 0.341 4.891 4.550 0.000 0.000 0.286 104 Y C 1.919 177.747 175.900 -0.121 0.000 1.188 104 Y CA 0.484 58.484 58.100 -0.166 0.000 1.286 104 Y CB 0.171 38.463 38.460 -0.280 0.000 1.072 104 Y HN 0.434 nan 8.280 nan 0.000 0.517 105 G N 0.517 109.300 108.800 -0.029 0.000 2.168 105 G HA2 -0.336 3.624 3.960 0.000 0.000 0.257 105 G HA3 -0.336 3.624 3.960 0.000 0.000 0.257 105 G C 1.032 175.928 174.900 -0.007 0.000 0.997 105 G CA 0.724 45.806 45.100 -0.029 0.000 0.708 105 G HN 0.526 nan 8.290 nan 0.000 0.520 106 I N -0.504 120.069 120.570 0.005 0.000 2.614 106 I HA 0.059 4.229 4.170 0.000 0.000 0.258 106 I C 0.795 176.909 176.117 -0.005 0.000 1.189 106 I CA 1.345 62.650 61.300 0.008 0.000 1.462 106 I CB 0.101 38.111 38.000 0.017 0.000 1.092 106 I HN 0.249 nan 8.210 nan 0.000 0.442 107 D N -0.196 120.189 120.400 -0.025 0.000 2.400 107 D HA 0.107 4.747 4.640 0.000 0.000 0.197 107 D C 0.246 176.512 176.300 -0.057 0.000 1.295 107 D CA -0.250 53.732 54.000 -0.030 0.000 0.878 107 D CB 1.002 41.791 40.800 -0.019 0.000 1.659 107 D HN -0.073 nan 8.370 nan 0.000 0.546 108 L N 2.464 123.656 121.223 -0.051 0.000 2.551 108 L HA -0.012 4.328 4.340 0.000 0.000 0.228 108 L C 1.665 178.507 176.870 -0.046 0.000 1.153 108 L CA 0.448 55.250 54.840 -0.064 0.000 0.851 108 L CB -0.133 41.903 42.059 -0.039 0.000 0.959 108 L HN 0.249 nan 8.230 nan 0.000 0.451 109 N N -0.532 118.150 118.700 -0.031 0.000 2.415 109 N HA -0.029 4.711 4.740 0.000 0.000 0.176 109 N C 0.152 175.656 175.510 -0.010 0.000 1.042 109 N CA 0.411 53.454 53.050 -0.011 0.000 0.902 109 N CB -0.055 38.426 38.487 -0.010 0.000 0.986 109 N HN 0.243 nan 8.380 nan 0.000 0.447 110 D N 1.325 121.702 120.400 -0.038 0.000 2.455 110 D HA 0.125 4.765 4.640 0.000 0.000 0.241 110 D C 0.182 176.456 176.300 -0.044 0.000 1.138 110 D CA 0.722 54.699 54.000 -0.037 0.000 0.877 110 D CB 0.883 41.649 40.800 -0.056 0.000 1.187 110 D HN 0.142 nan 8.370 nan 0.000 0.451 111 E N 1.623 121.840 120.200 0.029 0.000 2.354 111 E HA 0.265 4.615 4.350 0.000 0.000 0.283 111 E C -2.912 173.767 176.600 0.131 0.000 0.938 111 E CA -1.926 54.548 56.400 0.124 0.000 0.777 111 E CB 2.043 31.888 29.700 0.241 0.000 1.222 111 E HN 0.122 nan 8.360 nan 0.000 0.423 112 P HA 0.162 nan 4.420 nan 0.000 0.279 112 P C -0.632 176.866 177.300 0.330 0.000 1.239 112 P CA -0.633 62.542 63.100 0.125 0.000 0.789 112 P CB 0.925 32.568 31.700 -0.095 0.000 0.933 113 L N 4.120 125.521 121.223 0.296 0.000 2.397 113 L HA 0.332 4.672 4.340 0.000 0.000 0.271 113 L C -0.205 176.867 176.870 0.337 0.000 1.148 113 L CA -0.384 54.638 54.840 0.304 0.000 0.825 113 L CB -0.339 41.829 42.059 0.182 0.000 1.117 113 L HN 0.222 nan 8.230 nan 0.000 0.456 114 F N 3.183 123.144 119.950 0.018 0.000 2.384 114 F HA 0.420 4.947 4.527 -0.000 0.000 0.338 114 F C 0.266 175.872 175.800 -0.323 0.000 1.103 114 F CA -0.195 57.544 58.000 -0.436 0.000 1.157 114 F CB 1.072 39.642 39.000 -0.717 0.000 1.167 114 F HN 0.474 nan 8.300 nan 0.000 0.529 115 S N 7.583 122.627 115.700 -1.092 0.000 2.488 115 S HA 0.325 4.795 4.470 0.000 0.000 0.310 115 S C -2.608 171.391 174.600 -1.002 0.000 1.093 115 S CA -1.167 56.581 58.200 -0.753 0.000 1.129 115 S CB 0.525 63.466 63.200 -0.432 0.000 0.989 115 S HN 0.398 nan 8.310 nan 0.000 0.479 116 P HA 0.143 nan 4.420 nan 0.000 0.274 116 P C -0.639 176.478 177.300 -0.305 0.000 1.231 116 P CA -0.600 62.273 63.100 -0.378 0.000 0.790 116 P CB 0.521 32.231 31.700 0.016 0.000 0.951 117 N N 1.107 119.568 118.700 -0.400 0.000 2.399 117 N HA 0.225 4.965 4.740 0.000 0.000 0.259 117 N C 1.484 176.811 175.510 -0.304 0.000 1.160 117 N CA -0.133 52.637 53.050 -0.467 0.000 0.946 117 N CB 0.286 38.117 38.487 -1.095 0.000 1.156 117 N HN 0.340 nan 8.380 nan 0.000 0.489 118 A N 4.139 126.857 122.820 -0.170 0.000 1.903 118 A HA -0.244 4.076 4.320 0.000 0.000 0.219 118 A C 2.188 179.720 177.584 -0.086 0.000 1.191 118 A CA 2.132 54.113 52.037 -0.093 0.000 0.638 118 A CB -1.306 17.657 19.000 -0.062 0.000 0.823 118 A HN 0.799 nan 8.150 nan 0.000 0.451 119 A N 0.031 122.790 122.820 -0.100 0.000 1.972 119 A HA -0.074 4.246 4.320 0.000 0.000 0.219 119 A C 2.453 180.004 177.584 -0.055 0.000 1.169 119 A CA 2.287 54.288 52.037 -0.059 0.000 0.635 119 A CB -0.928 18.055 19.000 -0.030 0.000 0.810 119 A HN 1.136 nan 8.150 nan 0.000 0.446 120 S N -0.497 115.115 115.700 -0.146 0.000 2.453 120 S HA -0.040 4.430 4.470 0.000 0.000 0.231 120 S C 1.634 176.250 174.600 0.026 0.000 1.005 120 S CA 1.120 59.256 58.200 -0.108 0.000 0.949 120 S CB -0.360 62.628 63.200 -0.354 0.000 0.774 120 S HN 0.351 nan 8.310 nan 0.000 0.510 121 I N 2.057 122.644 120.570 0.028 0.000 2.480 121 I HA -0.013 4.157 4.170 0.000 0.000 0.251 121 I C 2.406 178.549 176.117 0.042 0.000 1.124 121 I CA 0.994 62.370 61.300 0.127 0.000 1.444 121 I CB -2.034 36.023 38.000 0.095 0.000 1.098 121 I HN 0.301 nan 8.210 nan 0.000 0.428 122 T N 0.773 115.326 114.554 -0.002 0.000 2.833 122 T HA -0.178 4.172 4.350 0.000 0.000 0.269 122 T C 1.137 175.816 174.700 -0.036 0.000 1.054 122 T CA 1.001 63.078 62.100 -0.038 0.000 1.135 122 T CB -0.495 68.353 68.868 -0.032 0.000 0.869 122 T HN 0.433 nan 8.240 nan 0.000 0.466 123 N N 0.083 118.799 118.700 0.026 0.000 2.721 123 N HA -0.254 4.486 4.740 0.000 0.000 0.249 123 N C 0.761 176.280 175.510 0.014 0.000 1.072 123 N CA 0.298 53.385 53.050 0.060 0.000 0.710 123 N CB -1.205 37.317 38.487 0.058 0.000 0.993 123 N HN 0.651 nan 8.380 nan 0.000 0.547 124 G N -0.937 107.865 108.800 0.004 0.000 2.180 124 G HA2 -0.227 3.733 3.960 0.000 0.000 0.263 124 G HA3 -0.227 3.733 3.960 0.000 0.000 0.263 124 G C 1.049 175.925 174.900 -0.040 0.000 0.989 124 G CA 1.070 46.166 45.100 -0.006 0.000 0.692 124 G HN 1.635 nan 8.290 nan 0.000 0.526 125 G N -0.733 108.026 108.800 -0.068 0.000 2.203 125 G HA2 -0.357 3.603 3.960 0.000 0.000 0.263 125 G HA3 -0.357 3.603 3.960 0.000 0.000 0.263 125 G C 0.215 175.032 174.900 -0.137 0.000 1.012 125 G CA 1.016 46.052 45.100 -0.107 0.000 0.749 125 G HN 1.454 nan 8.290 nan 0.000 0.512 126 N N 0.541 119.166 118.700 -0.126 0.000 2.735 126 N HA 0.315 5.055 4.740 0.000 0.000 0.312 126 N C -2.507 172.879 175.510 -0.207 0.000 1.843 126 N CA -1.340 51.628 53.050 -0.137 0.000 0.945 126 N CB 1.607 40.068 38.487 -0.043 0.000 1.299 126 N HN 0.313 nan 8.380 nan 0.000 0.489 127 P HA 0.237 nan 4.420 nan 0.000 0.286 127 P C -0.615 176.486 177.300 -0.332 0.000 1.292 127 P CA -0.197 62.662 63.100 -0.402 0.000 0.842 127 P CB 1.207 32.559 31.700 -0.579 0.000 1.207 128 T N 2.136 116.531 114.554 -0.265 0.000 2.799 128 T HA 0.226 4.576 4.350 0.000 0.000 0.296 128 T C 0.661 175.175 174.700 -0.310 0.000 0.947 128 T CA 0.094 62.058 62.100 -0.227 0.000 1.141 128 T CB -0.366 68.405 68.868 -0.161 0.000 0.891 128 T HN 0.208 nan 8.240 nan 0.000 0.533 129 M N 2.255 121.637 119.600 -0.363 0.000 2.368 129 M HA 0.488 4.968 4.480 0.000 0.000 0.311 129 M C 0.370 176.436 176.300 -0.391 0.000 1.168 129 M CA -0.669 54.329 55.300 -0.503 0.000 1.044 129 M CB 1.292 33.345 32.600 -0.912 0.000 1.506 129 M HN 0.405 nan 8.290 nan 0.000 0.475 130 S N 0.486 115.852 115.700 -0.556 0.000 2.538 130 S HA 0.481 4.951 4.470 0.000 0.000 0.288 130 S C -0.846 173.429 174.600 -0.542 0.000 1.108 130 S CA -0.830 56.990 58.200 -0.633 0.000 0.971 130 S CB 1.923 64.448 63.200 -1.125 0.000 1.041 130 S HN 0.498 nan 8.310 nan 0.000 0.483 131 Q N 1.551 121.215 119.800 -0.227 0.000 2.279 131 Q HA 0.248 4.588 4.340 0.000 0.000 0.256 131 Q C -0.909 175.032 176.000 -0.098 0.000 0.937 131 Q CA -0.471 55.246 55.803 -0.144 0.000 0.933 131 Q CB 0.817 29.536 28.738 -0.031 0.000 1.189 131 Q HN 0.442 nan 8.270 nan 0.000 0.417 132 D N 1.930 122.283 120.400 -0.079 0.000 2.453 132 D HA -0.000 4.640 4.640 0.000 0.000 0.223 132 D C 0.632 176.954 176.300 0.037 0.000 1.183 132 D CA -0.123 53.950 54.000 0.121 0.000 0.933 132 D CB 0.607 41.489 40.800 0.137 0.000 1.038 132 D HN 0.596 nan 8.370 nan 0.000 0.513 133 T N -0.275 114.324 114.554 0.074 0.000 3.163 133 T HA 0.064 4.414 4.350 0.000 0.000 0.260 133 T C 1.652 176.411 174.700 0.099 0.000 1.156 133 T CA 0.266 62.415 62.100 0.082 0.000 1.072 133 T CB 0.175 69.091 68.868 0.080 0.000 0.937 133 T HN 0.274 nan 8.240 nan 0.000 0.528 134 G N -0.347 108.518 108.800 0.108 0.000 2.838 134 G HA2 0.005 3.965 3.960 0.000 0.000 0.210 134 G HA3 0.005 3.965 3.960 0.000 0.000 0.210 134 G C 1.002 175.984 174.900 0.136 0.000 1.153 134 G CA -0.180 44.976 45.100 0.092 0.000 0.778 134 G HN 0.485 nan 8.290 nan 0.000 0.539 135 Y N 0.906 121.212 120.300 0.010 0.000 2.256 135 Y HA 0.011 4.561 4.550 0.000 0.000 0.288 135 Y C 0.885 176.858 175.900 0.122 0.000 1.155 135 Y CA 1.116 59.228 58.100 0.019 0.000 1.203 135 Y CB -0.066 38.358 38.460 -0.060 0.000 0.980 135 Y HN 0.317 nan 8.280 nan 0.000 0.530 136 H N -0.378 118.644 119.070 -0.080 0.000 3.024 136 H HA 0.236 4.792 4.556 0.000 0.000 0.324 136 H C -1.632 173.677 175.328 -0.030 0.000 1.347 136 H CA -0.515 55.437 56.048 -0.160 0.000 1.182 136 H CB 1.106 30.693 29.762 -0.293 0.000 1.889 136 H HN 0.274 nan 8.280 nan 0.000 0.528 137 N N 3.290 121.636 118.700 -0.589 0.000 2.324 137 N HA 0.216 4.956 4.740 0.000 0.000 0.285 137 N C -1.350 173.907 175.510 -0.421 0.000 1.076 137 N CA -0.591 52.261 53.050 -0.329 0.000 0.864 137 N CB 2.277 40.659 38.487 -0.174 0.000 1.632 137 N HN 0.420 nan 8.380 nan 0.000 0.478 138 I N 2.136 122.612 120.570 -0.156 0.000 2.377 138 I HA 0.336 4.506 4.170 0.000 0.000 0.282 138 I C 1.267 177.362 176.117 -0.037 0.000 1.091 138 I CA -0.054 61.208 61.300 -0.064 0.000 1.207 138 I CB 0.268 38.305 38.000 0.062 0.000 1.429 138 I HN 1.004 nan 8.210 nan 0.000 0.491 139 G N 7.547 116.312 108.800 -0.059 0.000 2.531 139 G HA2 -0.241 3.719 3.960 0.000 0.000 0.274 139 G HA3 -0.241 3.719 3.960 0.000 0.000 0.274 139 G C -1.597 173.283 174.900 -0.032 0.000 1.159 139 G CA 0.033 45.113 45.100 -0.034 0.000 0.969 139 G HN 0.473 nan 8.290 nan 0.000 0.554 140 P HA 0.218 nan 4.420 nan 0.000 0.245 140 P C 0.690 177.990 177.300 0.000 0.000 1.212 140 P CA 0.539 63.635 63.100 -0.008 0.000 0.774 140 P CB 0.028 31.728 31.700 -0.000 0.000 0.999 141 I N 1.173 121.746 120.570 0.004 0.000 2.365 141 I HA 0.173 4.343 4.170 0.000 0.000 0.291 141 I C 0.534 176.664 176.117 0.022 0.000 1.004 141 I CA -0.637 60.677 61.300 0.024 0.000 1.311 141 I CB 0.507 38.535 38.000 0.046 0.000 1.401 141 I HN -0.191 nan 8.210 nan 0.000 0.491 142 N N 3.996 122.719 118.700 0.039 0.000 2.479 142 N HA 0.360 5.100 4.740 0.000 0.000 0.285 142 N C -0.435 175.135 175.510 0.099 0.000 1.075 142 N CA -0.060 53.019 53.050 0.049 0.000 0.967 142 N CB 2.067 40.582 38.487 0.048 0.000 1.137 142 N HN 0.568 nan 8.380 nan 0.000 0.472 143 T N -1.020 113.613 114.554 0.132 0.000 2.982 143 T HA 0.468 4.818 4.350 0.000 0.000 0.321 143 T C -0.059 174.756 174.700 0.192 0.000 1.229 143 T CA -0.578 61.649 62.100 0.212 0.000 1.044 143 T CB 1.030 70.080 68.868 0.303 0.000 1.184 143 T HN 0.409 nan 8.240 nan 0.000 0.477 144 A N 3.284 126.145 122.820 0.069 0.000 2.259 144 A HA 0.403 4.723 4.320 0.000 0.000 0.208 144 A C -0.435 176.814 177.584 -0.559 0.000 1.201 144 A CA 0.422 52.293 52.037 -0.278 0.000 0.824 144 A CB -0.484 18.170 19.000 -0.576 0.000 0.838 144 A HN 0.710 nan 8.150 nan 0.000 0.485 145 Y N -1.143 119.257 120.300 0.166 0.000 2.462 145 Y HA 0.587 5.137 4.550 0.000 0.000 0.346 145 Y C 0.064 176.029 175.900 0.109 0.000 0.976 145 Y CA -1.092 57.080 58.100 0.120 0.000 1.044 145 Y CB 1.725 40.217 38.460 0.054 0.000 1.230 145 Y HN 0.041 nan 8.280 nan 0.000 0.455 146 K N 1.876 122.355 120.400 0.132 0.000 2.578 146 K HA 0.784 5.104 4.320 0.000 0.000 0.250 146 K C -1.207 175.345 176.600 -0.081 0.000 0.955 146 K CA -0.667 55.468 56.287 -0.255 0.000 0.825 146 K CB 1.106 33.188 32.500 -0.696 0.000 1.151 146 K HN 0.852 nan 8.250 nan 0.000 0.432 147 A N 3.894 126.693 122.820 -0.035 0.000 2.492 147 A HA 0.117 4.437 4.320 0.000 0.000 0.254 147 A C 0.518 178.042 177.584 -0.099 0.000 1.091 147 A CA -0.013 51.959 52.037 -0.108 0.000 0.768 147 A CB 0.281 19.130 19.000 -0.251 0.000 1.028 147 A HN 0.897 nan 8.150 nan 0.000 0.498 148 E N 1.876 122.022 120.200 -0.091 0.000 2.162 148 E HA 0.182 4.532 4.350 0.000 0.000 0.193 148 E C -0.075 176.530 176.600 0.008 0.000 0.953 148 E CA 0.952 57.340 56.400 -0.019 0.000 0.849 148 E CB 0.228 29.934 29.700 0.010 0.000 0.810 148 E HN 0.741 nan 8.360 nan 0.000 0.470 149 I N 0.616 121.162 120.570 -0.040 0.000 2.607 149 I HA 0.248 4.418 4.170 0.000 0.000 0.290 149 I C -1.256 174.826 176.117 -0.058 0.000 1.129 149 I CA -0.740 60.587 61.300 0.045 0.000 1.042 149 I CB 1.843 39.870 38.000 0.046 0.000 1.242 149 I HN -0.226 nan 8.210 nan 0.000 0.421 150 F N 4.966 124.943 119.950 0.045 0.000 2.402 150 F HA 0.528 5.055 4.527 0.000 0.000 0.355 150 F C 0.348 176.177 175.800 0.049 0.000 1.123 150 F CA -0.537 57.469 58.000 0.009 0.000 1.021 150 F CB 1.305 40.277 39.000 -0.047 0.000 1.160 150 F HN 0.282 nan 8.300 nan 0.000 0.451 151 R N 5.027 125.659 120.500 0.220 0.000 2.412 151 R HA 0.435 4.775 4.340 0.000 0.000 0.304 151 R C -2.954 173.441 176.300 0.159 0.000 1.066 151 R CA -1.957 54.255 56.100 0.186 0.000 0.923 151 R CB 1.232 31.674 30.300 0.237 0.000 1.156 151 R HN 0.248 nan 8.270 nan 0.000 0.513 152 P HA -0.068 nan 4.420 nan 0.000 0.264 152 P C 0.712 178.072 177.300 0.100 0.000 1.193 152 P CA -0.032 63.131 63.100 0.105 0.000 0.763 152 P CB 1.054 32.781 31.700 0.045 0.000 0.810 153 V N 2.415 122.394 119.914 0.108 0.000 2.594 153 V HA -0.169 3.951 4.120 0.000 0.000 0.253 153 V C 0.576 176.710 176.094 0.067 0.000 1.069 153 V CA 1.759 64.119 62.300 0.099 0.000 1.082 153 V CB -1.050 30.831 31.823 0.097 0.000 0.680 153 V HN 0.646 nan 8.190 nan 0.000 0.469 154 N N -1.065 117.666 118.700 0.052 0.000 2.277 154 N HA 0.439 5.179 4.740 0.000 0.000 0.286 154 N C -2.950 172.573 175.510 0.022 0.000 1.140 154 N CA -1.342 51.727 53.050 0.033 0.000 0.799 154 N CB 1.516 40.018 38.487 0.025 0.000 1.596 154 N HN -0.059 nan 8.380 nan 0.000 0.473 155 P HA -0.081 nan 4.420 nan 0.000 0.261 155 P C -0.593 176.707 177.300 -0.001 0.000 1.165 155 P CA 0.342 63.441 63.100 -0.001 0.000 0.759 155 P CB 0.602 32.303 31.700 0.003 0.000 0.772 156 L N 5.547 126.746 121.223 -0.040 0.000 2.462 156 L HA 0.161 4.501 4.340 0.000 0.000 0.272 156 L C -1.073 175.850 176.870 0.088 0.000 1.166 156 L CA -1.521 53.303 54.840 -0.027 0.000 0.880 156 L CB -0.244 41.605 42.059 -0.349 0.000 1.142 156 L HN 0.344 nan 8.230 nan 0.000 0.473 157 P HA 0.341 nan 4.420 nan 0.000 0.278 157 P C -0.939 176.493 177.300 0.220 0.000 1.258 157 P CA -0.518 62.668 63.100 0.145 0.000 0.811 157 P CB 1.555 33.311 31.700 0.094 0.000 1.063 158 M N 0.681 120.366 119.600 0.142 0.000 2.457 158 M HA 0.255 4.735 4.480 0.000 0.000 0.300 158 M C 0.017 176.376 176.300 0.098 0.000 1.141 158 M CA -0.516 54.867 55.300 0.138 0.000 0.901 158 M CB 2.211 34.887 32.600 0.127 0.000 1.687 158 M HN 0.440 nan 8.290 nan 0.000 0.449 159 S N 0.768 116.534 115.700 0.110 0.000 2.578 159 S HA 0.586 5.056 4.470 0.000 0.000 0.283 159 S C -0.455 174.224 174.600 0.131 0.000 1.195 159 S CA -0.904 57.382 58.200 0.143 0.000 1.050 159 S CB 1.426 64.772 63.200 0.243 0.000 1.012 159 S HN 0.577 nan 8.310 nan 0.000 0.511 160 D N 1.738 122.227 120.400 0.148 0.000 2.377 160 D HA 0.437 5.077 4.640 0.000 0.000 0.245 160 D C 0.622 176.977 176.300 0.091 0.000 1.196 160 D CA 0.072 54.139 54.000 0.112 0.000 0.962 160 D CB 1.135 42.029 40.800 0.157 0.000 1.127 160 D HN 0.785 nan 8.370 nan 0.000 0.471 161 T N -3.588 110.964 114.554 -0.003 0.000 2.883 161 T HA 0.655 5.005 4.350 0.000 0.000 0.284 161 T C -0.173 174.409 174.700 -0.195 0.000 1.041 161 T CA -1.070 60.995 62.100 -0.058 0.000 1.007 161 T CB 1.206 70.032 68.868 -0.069 0.000 1.220 161 T HN 0.380 nan 8.240 nan 0.000 0.552 162 A N 1.829 124.517 122.820 -0.219 0.000 2.520 162 A HA 0.519 4.839 4.320 0.000 0.000 0.245 162 A C -2.301 174.997 177.584 -0.477 0.000 1.072 162 A CA -1.030 50.758 52.037 -0.415 0.000 0.761 162 A CB -1.160 17.709 19.000 -0.218 0.000 1.004 162 A HN 0.677 nan 8.150 nan 0.000 0.499 163 P HA -0.048 nan 4.420 nan 0.000 0.264 163 P C -0.237 176.905 177.300 -0.265 0.000 1.179 163 P CA 0.069 62.878 63.100 -0.486 0.000 0.763 163 P CB 0.447 31.831 31.700 -0.525 0.000 0.806 164 D N 4.336 124.628 120.400 -0.180 0.000 2.390 164 D HA 0.017 4.657 4.640 0.000 0.000 0.249 164 D C -1.516 174.733 176.300 -0.085 0.000 1.144 164 D CA -1.702 52.230 54.000 -0.113 0.000 0.880 164 D CB 0.782 41.532 40.800 -0.084 0.000 1.182 164 D HN 0.113 nan 8.370 nan 0.000 0.451 165 P HA -0.194 nan 4.420 nan 0.000 0.214 165 P C 1.175 178.458 177.300 -0.028 0.000 1.169 165 P CA 2.638 65.714 63.100 -0.040 0.000 0.908 165 P CB 0.146 31.829 31.700 -0.029 0.000 0.791 166 E N -0.783 119.401 120.200 -0.026 0.000 2.028 166 E HA -0.189 4.161 4.350 0.000 0.000 0.191 166 E C 1.986 178.573 176.600 -0.021 0.000 0.988 166 E CA 2.204 58.593 56.400 -0.019 0.000 0.799 166 E CB -2.233 27.456 29.700 -0.017 0.000 0.755 166 E HN 0.474 nan 8.360 nan 0.000 0.447 167 T N -2.202 112.334 114.554 -0.030 0.000 2.985 167 T HA 0.139 4.489 4.350 0.000 0.000 0.266 167 T C 1.398 176.077 174.700 -0.035 0.000 1.076 167 T CA 1.013 63.095 62.100 -0.030 0.000 1.135 167 T CB -0.030 68.817 68.868 -0.035 0.000 0.890 167 T HN 0.984 nan 8.240 nan 0.000 0.480 168 L N 0.240 121.433 121.223 -0.050 0.000 4.291 168 L HA -0.108 4.232 4.340 0.000 0.000 0.413 168 L C -0.692 176.128 176.870 -0.083 0.000 1.162 168 L CA 0.720 55.525 54.840 -0.058 0.000 0.961 168 L CB -1.284 40.763 42.059 -0.020 0.000 2.095 168 L HN 0.393 nan 8.230 nan 0.000 0.838 169 E N 1.523 121.664 120.200 -0.100 0.000 2.179 169 E HA 0.532 4.882 4.350 0.000 0.000 0.275 169 E C -2.354 174.139 176.600 -0.179 0.000 0.945 169 E CA -1.816 54.518 56.400 -0.110 0.000 0.792 169 E CB 1.263 30.924 29.700 -0.066 0.000 1.125 169 E HN 0.099 nan 8.360 nan 0.000 0.397 170 P HA 0.125 nan 4.420 nan 0.000 0.282 170 P C 0.121 177.333 177.300 -0.147 0.000 1.262 170 P CA -0.058 62.863 63.100 -0.298 0.000 0.773 170 P CB 1.179 32.664 31.700 -0.359 0.000 0.879 171 G N 3.437 112.159 108.800 -0.130 0.000 2.666 171 G HA2 0.325 4.285 3.960 0.000 0.000 0.207 171 G HA3 0.325 4.285 3.960 0.000 0.000 0.207 171 G C -0.586 174.297 174.900 -0.027 0.000 1.481 171 G CA -0.307 44.753 45.100 -0.066 0.000 1.071 171 G HN 0.557 nan 8.290 nan 0.000 0.572 172 Q N -2.161 117.634 119.800 -0.008 0.000 2.501 172 Q HA 0.605 4.945 4.340 0.000 0.000 0.288 172 Q C -1.384 174.631 176.000 0.024 0.000 1.051 172 Q CA -0.638 55.178 55.803 0.022 0.000 0.788 172 Q CB 2.607 31.364 28.738 0.032 0.000 1.469 172 Q HN 0.570 nan 8.270 nan 0.000 0.416 173 T N 0.024 114.605 114.554 0.044 0.000 2.775 173 T HA 0.225 4.575 4.350 0.000 0.000 0.320 173 T C -1.736 172.987 174.700 0.038 0.000 1.597 173 T CA -0.617 61.505 62.100 0.036 0.000 1.022 173 T CB 1.403 70.286 68.868 0.025 0.000 1.485 173 T HN 0.465 nan 8.240 nan 0.000 0.494 174 E N 2.937 123.133 120.200 -0.006 0.000 2.384 174 E HA 0.363 4.713 4.350 0.000 0.000 0.266 174 E C -2.230 174.327 176.600 -0.073 0.000 1.012 174 E CA -1.083 55.234 56.400 -0.139 0.000 0.901 174 E CB 0.333 29.868 29.700 -0.274 0.000 0.967 174 E HN 0.316 nan 8.360 nan 0.000 0.435 175 P HA 0.002 nan 4.420 nan 0.000 0.271 175 P C -0.681 176.658 177.300 0.065 0.000 1.238 175 P CA 0.079 63.200 63.100 0.036 0.000 0.794 175 P CB 0.499 32.219 31.700 0.033 0.000 0.959 176 L N 1.738 123.011 121.223 0.083 0.000 2.296 176 L HA 0.387 4.727 4.340 0.000 0.000 0.286 176 L C 0.439 177.276 176.870 -0.054 0.000 1.023 176 L CA -0.803 54.062 54.840 0.042 0.000 0.812 176 L CB 0.576 42.723 42.059 0.147 0.000 1.223 176 L HN 0.269 nan 8.230 nan 0.000 0.421 177 I N 3.305 123.763 120.570 -0.185 0.000 2.775 177 I HA -0.085 4.085 4.170 0.000 0.000 0.290 177 I C 0.719 176.815 176.117 -0.034 0.000 1.203 177 I CA 0.421 61.636 61.300 -0.141 0.000 1.433 177 I CB 0.208 38.103 38.000 -0.176 0.000 1.354 177 I HN 0.575 nan 8.210 nan 0.000 0.579 178 K N 5.363 125.747 120.400 -0.027 0.000 2.257 178 K HA 0.120 4.440 4.320 0.000 0.000 0.270 178 K C 1.050 177.650 176.600 -0.001 0.000 1.098 178 K CA -0.142 56.130 56.287 -0.025 0.000 0.943 178 K CB 0.892 33.354 32.500 -0.063 0.000 1.316 178 K HN 0.681 nan 8.250 nan 0.000 0.447 179 S N 3.183 118.917 115.700 0.055 0.000 2.372 179 S HA -0.184 4.286 4.470 0.000 0.000 0.227 179 S C 1.078 175.776 174.600 0.162 0.000 1.044 179 S CA 2.207 60.485 58.200 0.130 0.000 1.050 179 S CB -0.153 63.104 63.200 0.096 0.000 0.901 179 S HN 0.868 nan 8.310 nan 0.000 0.447 180 D N 0.410 120.861 120.400 0.085 0.000 2.352 180 D HA 0.212 4.852 4.640 0.000 0.000 0.236 180 D C 0.771 177.089 176.300 0.030 0.000 1.148 180 D CA 0.185 54.234 54.000 0.082 0.000 0.844 180 D CB -0.751 40.078 40.800 0.047 0.000 0.933 180 D HN 0.389 nan 8.370 nan 0.000 0.507 181 G N -0.155 108.614 108.800 -0.052 0.000 2.563 181 G HA2 0.392 4.352 3.960 0.000 0.000 0.283 181 G HA3 0.392 4.352 3.960 0.000 0.000 0.283 181 G C -0.314 174.436 174.900 -0.250 0.000 1.309 181 G CA -0.627 44.368 45.100 -0.175 0.000 1.022 181 G HN 0.106 nan 8.290 nan 0.000 0.501 182 V N 0.337 120.099 119.914 -0.253 0.000 2.461 182 V HA 0.259 4.379 4.120 0.000 0.000 0.275 182 V C -0.964 174.952 176.094 -0.297 0.000 1.047 182 V CA -0.227 61.970 62.300 -0.171 0.000 0.955 182 V CB 0.212 31.976 31.823 -0.098 0.000 0.988 182 V HN 0.464 nan 8.190 nan 0.000 0.471 183 Y N 2.162 122.449 120.300 -0.021 0.000 2.331 183 Y HA 0.531 5.081 4.550 0.000 0.000 0.338 183 Y C 0.640 176.484 175.900 -0.094 0.000 0.992 183 Y CA -0.387 57.679 58.100 -0.056 0.000 1.121 183 Y CB 1.906 40.338 38.460 -0.047 0.000 1.184 183 Y HN 0.557 nan 8.280 nan 0.000 0.469 184 S N 3.524 119.204 115.700 -0.033 0.000 2.454 184 S HA 0.371 4.841 4.470 0.000 0.000 0.306 184 S C -0.537 173.987 174.600 -0.126 0.000 1.100 184 S CA -1.113 57.054 58.200 -0.054 0.000 1.087 184 S CB 0.599 63.768 63.200 -0.051 0.000 1.019 184 S HN 0.544 nan 8.310 nan 0.000 0.480 185 N N 2.058 120.738 118.700 -0.034 0.000 2.467 185 N HA 0.195 4.935 4.740 0.000 0.000 0.262 185 N C 0.508 176.069 175.510 0.086 0.000 1.234 185 N CA -0.142 52.919 53.050 0.020 0.000 0.952 185 N CB 0.726 39.248 38.487 0.059 0.000 1.158 185 N HN 0.725 nan 8.380 nan 0.000 0.463 186 S N -0.565 115.274 115.700 0.230 0.000 2.596 186 S HA 0.384 4.854 4.470 0.000 0.000 0.260 186 S C 0.890 175.594 174.600 0.173 0.000 1.336 186 S CA -0.492 57.866 58.200 0.263 0.000 0.993 186 S CB 0.405 63.844 63.200 0.398 0.000 0.923 186 S HN 0.549 nan 8.310 nan 0.000 0.567 187 G N -0.145 108.752 108.800 0.161 0.000 2.570 187 G HA2 0.440 4.400 3.960 0.000 0.000 0.276 187 G HA3 0.440 4.400 3.960 0.000 0.000 0.276 187 G C -0.163 174.800 174.900 0.105 0.000 1.346 187 G CA -1.116 44.054 45.100 0.118 0.000 1.034 187 G HN 0.819 nan 8.290 nan 0.000 0.512 188 I N 1.009 121.613 120.570 0.057 0.000 2.452 188 I HA 0.328 4.498 4.170 0.000 0.000 0.287 188 I C 0.715 176.851 176.117 0.032 0.000 1.079 188 I CA 0.018 61.337 61.300 0.031 0.000 1.387 188 I CB 1.090 39.031 38.000 -0.099 0.000 1.404 188 I HN 0.366 nan 8.210 nan 0.000 0.522 189 A N 5.475 128.340 122.820 0.076 0.000 2.256 189 A HA 0.624 4.944 4.320 0.000 0.000 0.317 189 A C -0.206 177.315 177.584 -0.105 0.000 1.318 189 A CA -0.342 51.656 52.037 -0.065 0.000 0.894 189 A CB 0.538 19.475 19.000 -0.106 0.000 1.165 189 A HN 0.619 nan 8.150 nan 0.000 0.525 190 S N 1.579 117.178 115.700 -0.167 0.000 2.451 190 S HA 0.653 5.123 4.470 0.000 0.000 0.301 190 S C -0.627 173.822 174.600 -0.251 0.000 1.116 190 S CA -0.242 57.909 58.200 -0.082 0.000 1.093 190 S CB 0.382 63.578 63.200 -0.007 0.000 1.017 190 S HN 0.475 nan 8.310 nan 0.000 0.482 191 F N 3.628 123.574 119.950 -0.006 0.000 2.412 191 F HA 0.465 4.992 4.527 0.000 0.000 0.348 191 F C 0.714 176.399 175.800 -0.193 0.000 1.102 191 F CA -0.802 57.115 58.000 -0.138 0.000 1.196 191 F CB 0.416 39.331 39.000 -0.142 0.000 1.144 191 F HN 0.382 nan 8.300 nan 0.000 0.541 192 I N -0.635 119.859 120.570 -0.126 0.000 2.603 192 I HA 0.497 4.667 4.170 0.000 0.000 0.300 192 I C -0.971 175.033 176.117 -0.189 0.000 1.017 192 I CA -0.670 60.621 61.300 -0.016 0.000 1.098 192 I CB 1.947 39.959 38.000 0.019 0.000 1.279 192 I HN 0.451 nan 8.210 nan 0.000 0.437 193 F N 1.176 121.227 119.950 0.168 0.000 2.740 193 F HA 0.101 4.628 4.527 0.000 0.000 0.304 193 F C 1.424 177.279 175.800 0.091 0.000 1.098 193 F CA -0.188 57.907 58.000 0.158 0.000 1.258 193 F CB 0.040 39.160 39.000 0.201 0.000 1.061 193 F HN 0.592 nan 8.300 nan 0.000 0.598 194 D N 0.721 121.264 120.400 0.238 0.000 2.402 194 D HA 0.135 4.775 4.640 0.000 0.000 0.216 194 D C 0.315 176.677 176.300 0.103 0.000 1.128 194 D CA -0.048 54.036 54.000 0.141 0.000 0.833 194 D CB 0.025 40.884 40.800 0.099 0.000 0.971 194 D HN 0.392 nan 8.370 nan 0.000 0.503 195 R N -1.803 118.751 120.500 0.090 0.000 2.728 195 R HA 0.528 4.868 4.340 0.000 0.000 0.274 195 R C -3.374 172.910 176.300 -0.026 0.000 1.030 195 R CA -1.438 54.690 56.100 0.046 0.000 0.876 195 R CB 0.445 30.758 30.300 0.021 0.000 1.259 195 R HN -0.215 nan 8.270 nan 0.000 0.468 196 P HA 0.210 nan 4.420 nan 0.000 0.281 196 P C -0.351 176.799 177.300 -0.251 0.000 1.264 196 P CA -0.610 62.255 63.100 -0.392 0.000 0.824 196 P CB 1.222 32.254 31.700 -1.114 0.000 1.092 197 V N 1.360 121.139 119.914 -0.225 0.000 2.614 197 V HA 0.328 4.448 4.120 0.000 0.000 0.291 197 V C 0.904 176.922 176.094 -0.127 0.000 1.049 197 V CA 0.674 62.913 62.300 -0.101 0.000 1.038 197 V CB 0.581 32.398 31.823 -0.010 0.000 0.980 197 V HN 0.889 nan 8.190 nan 0.000 0.481 198 T N 1.760 116.284 114.554 -0.050 0.000 2.900 198 T HA 0.657 5.007 4.350 0.000 0.000 0.303 198 T C -0.958 173.758 174.700 0.027 0.000 1.142 198 T CA -0.960 61.108 62.100 -0.053 0.000 1.007 198 T CB 2.155 70.971 68.868 -0.087 0.000 1.156 198 T HN 0.598 nan 8.240 nan 0.000 0.490 199 E N 1.698 121.914 120.200 0.027 0.000 2.212 199 E HA 0.449 4.799 4.350 0.000 0.000 0.268 199 E C -2.787 173.826 176.600 0.021 0.000 0.902 199 E CA -2.622 53.819 56.400 0.068 0.000 0.779 199 E CB 1.906 31.680 29.700 0.123 0.000 1.172 199 E HN 0.411 nan 8.360 nan 0.000 0.409 200 P HA -0.077 nan 4.420 nan 0.000 0.262 200 P C -0.627 176.700 177.300 0.044 0.000 1.182 200 P CA 0.112 63.227 63.100 0.025 0.000 0.761 200 P CB 0.299 32.029 31.700 0.051 0.000 0.795 201 N N 5.599 124.324 118.700 0.041 0.000 2.438 201 N HA 0.013 4.753 4.740 0.000 0.000 0.267 201 N C -1.084 174.503 175.510 0.127 0.000 1.222 201 N CA -1.439 51.654 53.050 0.071 0.000 0.930 201 N CB 0.165 38.695 38.487 0.071 0.000 1.083 201 N HN 0.268 nan 8.380 nan 0.000 0.476 202 P HA -0.171 nan 4.420 nan 0.000 0.218 202 P C -0.183 177.177 177.300 0.099 0.000 1.146 202 P CA 1.317 64.468 63.100 0.085 0.000 0.813 202 P CB 0.279 32.014 31.700 0.058 0.000 0.778 203 N N -1.657 117.114 118.700 0.118 0.000 2.280 203 N HA -0.046 4.694 4.740 0.000 0.000 0.192 203 N C 1.544 177.172 175.510 0.197 0.000 1.109 203 N CA -0.150 52.970 53.050 0.116 0.000 0.855 203 N CB -0.533 38.011 38.487 0.094 0.000 0.974 203 N HN 0.400 nan 8.380 nan 0.000 0.482 204 W N 3.998 125.299 121.300 0.003 0.000 2.079 204 W HA -0.185 4.475 4.660 0.000 0.000 0.318 204 W C -1.536 174.984 176.519 0.002 0.000 1.211 204 W CA 0.908 58.255 57.345 0.003 0.000 1.052 204 W CB -1.423 28.038 29.460 0.002 0.000 1.043 204 W HN -0.028 nan 8.180 nan 0.000 0.514 205 P HA -0.016 nan 4.420 nan 0.000 0.265 205 P C -2.054 175.059 177.300 -0.311 0.000 1.222 205 P CA -0.054 62.572 63.100 -0.789 0.000 0.767 205 P CB 0.962 32.271 31.700 -0.652 0.000 0.801 206 P HA 0.140 nan 4.420 nan 0.000 0.260 206 P C 0.520 177.807 177.300 -0.022 0.000 1.222 206 P CA 0.155 63.080 63.100 -0.293 0.000 0.843 206 P CB 0.718 32.319 31.700 -0.166 0.000 1.159 207 L N 1.823 123.108 121.223 0.103 0.000 2.485 207 L HA 0.212 4.552 4.340 0.000 0.000 0.275 207 L C -2.251 174.860 176.870 0.401 0.000 1.207 207 L CA -1.620 53.344 54.840 0.207 0.000 0.855 207 L CB -0.361 41.776 42.059 0.130 0.000 1.114 207 L HN -0.080 nan 8.230 nan 0.000 0.485 208 P HA 0.394 nan 4.420 nan 0.000 0.285 208 P C -2.478 174.859 177.300 0.062 0.000 1.280 208 P CA -1.441 61.755 63.100 0.159 0.000 0.862 208 P CB 0.469 32.232 31.700 0.105 0.000 1.153 209 P HA 0.348 nan 4.420 nan 0.000 0.278 209 P C -2.327 174.776 177.300 -0.327 0.000 1.266 209 P CA -1.955 61.047 63.100 -0.164 0.000 0.807 209 P CB 0.117 31.737 31.700 -0.133 0.000 1.094 210 P HA -0.084 nan 4.420 nan 0.000 0.217 210 P C 0.380 177.392 177.300 -0.479 0.000 1.150 210 P CA 1.188 63.582 63.100 -1.176 0.000 0.832 210 P CB -0.010 30.855 31.700 -1.392 0.000 0.787 211 V N -4.228 115.502 119.914 -0.306 0.000 3.001 211 V HA 0.543 4.663 4.120 0.000 0.000 0.314 211 V C -0.684 175.343 176.094 -0.110 0.000 1.099 211 V CA -1.461 60.744 62.300 -0.158 0.000 0.989 211 V CB 2.415 34.156 31.823 -0.137 0.000 1.040 211 V HN -0.261 nan 8.190 nan 0.000 0.434 212 I N 3.742 124.268 120.570 -0.073 0.000 2.389 212 I HA 0.468 4.638 4.170 0.000 0.000 0.288 212 I C -2.421 173.639 176.117 -0.096 0.000 0.999 212 I CA -2.127 59.133 61.300 -0.066 0.000 1.129 212 I CB 2.400 40.373 38.000 -0.043 0.000 1.288 212 I HN 0.507 nan 8.210 nan 0.000 0.444 213 P HA 0.108 nan 4.420 nan 0.000 0.271 213 P C 0.091 177.265 177.300 -0.211 0.000 1.216 213 P CA 0.014 62.981 63.100 -0.220 0.000 0.771 213 P CB 1.693 33.252 31.700 -0.235 0.000 0.864 214 I N 3.388 123.786 120.570 -0.288 0.000 2.900 214 I HA 0.187 4.357 4.170 0.000 0.000 0.251 214 I C 1.381 177.327 176.117 -0.285 0.000 1.102 214 I CA 0.611 61.698 61.300 -0.355 0.000 1.457 214 I CB -0.628 37.013 38.000 -0.599 0.000 1.285 214 I HN 0.362 nan 8.210 nan 0.000 0.459 215 I N -2.928 117.483 120.570 -0.264 0.000 2.994 215 I HA 0.499 4.669 4.170 0.000 0.000 0.306 215 I C -1.624 174.384 176.117 -0.182 0.000 1.195 215 I CA -0.946 60.289 61.300 -0.109 0.000 1.001 215 I CB 2.458 40.437 38.000 -0.036 0.000 1.244 215 I HN -0.204 nan 8.210 nan 0.000 0.437 216 Y N 2.484 122.775 120.300 -0.014 0.000 2.468 216 Y HA 0.692 5.242 4.550 0.000 0.000 0.342 216 Y C -2.335 173.573 175.900 0.014 0.000 1.021 216 Y CA -1.913 56.187 58.100 -0.000 0.000 1.079 216 Y CB 1.626 40.087 38.460 0.000 0.000 1.226 216 Y HN 0.419 nan 8.280 nan 0.000 0.460 217 P HA 0.334 nan 4.420 nan 0.000 0.280 217 P C -0.947 176.436 177.300 0.138 0.000 1.272 217 P CA -0.667 62.495 63.100 0.104 0.000 0.819 217 P CB 1.555 33.281 31.700 0.043 0.000 1.122 218 T N 1.541 116.169 114.554 0.123 0.000 3.410 218 T HA 0.213 4.563 4.350 0.000 0.000 0.328 218 T C -1.580 173.204 174.700 0.140 0.000 1.567 218 T CA -0.999 61.168 62.100 0.112 0.000 1.626 218 T CB 0.580 69.497 68.868 0.081 0.000 0.939 218 T HN 0.362 nan 8.240 nan 0.000 0.656 219 P HA -0.241 nan 4.420 nan 0.000 0.218 219 P C 1.515 178.866 177.300 0.084 0.000 1.150 219 P CA 1.142 64.355 63.100 0.188 0.000 0.841 219 P CB 0.222 32.002 31.700 0.134 0.000 0.784 220 A N -0.344 122.510 122.820 0.057 0.000 2.015 220 A HA -0.072 4.248 4.320 0.000 0.000 0.219 220 A C 2.217 179.818 177.584 0.029 0.000 1.163 220 A CA 1.148 53.200 52.037 0.026 0.000 0.646 220 A CB -1.203 17.810 19.000 0.021 0.000 0.806 220 A HN 0.231 nan 8.150 nan 0.000 0.448 221 L N -1.406 119.847 121.223 0.050 0.000 2.667 221 L HA 0.297 4.637 4.340 0.000 0.000 0.232 221 L C 1.389 178.297 176.870 0.063 0.000 1.138 221 L CA 0.331 55.192 54.840 0.035 0.000 0.921 221 L CB -0.053 42.018 42.059 0.020 0.000 1.180 221 L HN 0.495 nan 8.230 nan 0.000 0.487 222 G N 1.433 110.320 108.800 0.145 0.000 2.198 222 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 222 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 222 G C 0.110 175.245 174.900 0.392 0.000 1.025 222 G CA -0.035 45.242 45.100 0.295 0.000 0.769 222 G HN 0.341 nan 8.290 nan 0.000 0.507 223 I N 1.382 122.098 120.570 0.243 0.000 2.315 223 I HA 0.519 4.689 4.170 0.000 0.000 0.291 223 I C 1.184 177.347 176.117 0.077 0.000 1.006 223 I CA -0.092 61.238 61.300 0.050 0.000 1.265 223 I CB 1.296 39.244 38.000 -0.087 0.000 1.387 223 I HN 0.156 nan 8.210 nan 0.000 0.475 224 G N 4.378 113.100 108.800 -0.130 0.000 2.488 224 G HA2 0.768 4.728 3.960 0.000 0.000 0.318 224 G HA3 0.768 4.728 3.960 0.000 0.000 0.318 224 G C -1.104 173.790 174.900 -0.009 0.000 1.188 224 G CA -0.509 44.219 45.100 -0.621 0.000 0.944 224 G HN 0.717 nan 8.290 nan 0.000 0.495 225 A N -0.749 122.056 122.820 -0.025 0.000 2.371 225 A HA 0.940 5.260 4.320 0.000 0.000 0.311 225 A C -0.114 177.403 177.584 -0.113 0.000 1.068 225 A CA -0.012 52.046 52.037 0.035 0.000 0.744 225 A CB 1.636 20.625 19.000 -0.018 0.000 1.239 225 A HN 2.024 nan 8.150 nan 0.000 0.435 226 A N 0.561 123.229 122.820 -0.254 0.000 2.566 226 A HA 0.945 5.265 4.320 0.000 0.000 0.292 226 A C -0.528 176.851 177.584 -0.341 0.000 1.112 226 A CA -0.066 51.681 52.037 -0.483 0.000 0.707 226 A CB 1.417 19.679 19.000 -1.231 0.000 1.302 226 A HN 2.446 nan 8.150 nan 0.000 0.409 227 A N 0.064 122.663 122.820 -0.369 0.000 2.335 227 A HA 0.757 5.077 4.320 0.000 0.000 0.304 227 A C -0.196 177.053 177.584 -0.558 0.000 1.118 227 A CA 0.148 51.814 52.037 -0.618 0.000 0.757 227 A CB 0.920 19.555 19.000 -0.608 0.000 1.188 227 A HN 2.293 nan 8.150 nan 0.000 0.460 228 A N 2.925 125.399 122.820 -0.577 0.000 2.394 228 A HA 0.643 4.963 4.320 0.000 0.000 0.333 228 A C -0.750 176.661 177.584 -0.288 0.000 1.397 228 A CA -0.325 51.586 52.037 -0.210 0.000 0.884 228 A CB -0.320 18.762 19.000 0.136 0.000 1.147 228 A HN 0.698 nan 8.150 nan 0.000 0.505 229 Y N 0.545 120.782 120.300 -0.105 0.000 2.298 229 Y HA 0.407 4.957 4.550 0.000 0.000 0.329 229 Y C 1.672 177.594 175.900 0.036 0.000 1.293 229 Y CA 0.892 58.950 58.100 -0.071 0.000 1.388 229 Y CB 0.807 39.229 38.460 -0.064 0.000 1.309 229 Y HN 1.004 nan 8.280 nan 0.000 0.544 230 G N 1.162 110.109 108.800 0.245 0.000 2.233 230 G HA2 -0.368 3.592 3.960 0.000 0.000 0.270 230 G HA3 -0.368 3.592 3.960 0.000 0.000 0.270 230 G C -0.032 174.985 174.900 0.194 0.000 1.011 230 G CA 0.044 45.255 45.100 0.185 0.000 0.762 230 G HN 0.558 nan 8.290 nan 0.000 0.511 231 F N 1.326 121.344 119.950 0.115 0.000 2.602 231 F HA 0.449 4.976 4.527 0.000 0.000 0.385 231 F C 0.881 176.800 175.800 0.198 0.000 1.063 231 F CA 0.805 58.897 58.000 0.153 0.000 1.233 231 F CB 0.388 39.463 39.000 0.125 0.000 1.067 231 F HN 0.292 nan 8.300 nan 0.000 0.564 232 G N 5.367 113.981 108.800 -0.311 0.000 2.571 232 G HA2 0.578 4.538 3.960 0.000 0.000 0.304 232 G HA3 0.578 4.538 3.960 0.000 0.000 0.304 232 G C -2.194 172.667 174.900 -0.065 0.000 1.314 232 G CA -0.602 44.449 45.100 -0.082 0.000 0.975 232 G HN 0.857 nan 8.290 nan 0.000 0.485 233 Y N -1.576 118.647 120.300 -0.130 0.000 2.670 233 Y HA 0.748 5.298 4.550 0.000 0.000 0.334 233 Y C -0.714 175.093 175.900 -0.155 0.000 1.185 233 Y CA -1.509 56.467 58.100 -0.206 0.000 1.053 233 Y CB 0.861 39.282 38.460 -0.064 0.000 1.298 233 Y HN 0.538 nan 8.280 nan 0.000 0.459 234 Q N 1.042 120.664 119.800 -0.297 0.000 2.297 234 Q HA 0.788 5.128 4.340 0.000 0.000 0.268 234 Q C -1.601 174.284 176.000 -0.193 0.000 1.045 234 Q CA -1.387 54.242 55.803 -0.290 0.000 0.861 234 Q CB 3.215 31.823 28.738 -0.216 0.000 1.344 234 Q HN 0.683 nan 8.270 nan 0.000 0.452 235 V N 0.265 120.077 119.914 -0.171 0.000 3.114 235 V HA 0.510 4.630 4.120 0.000 0.000 0.308 235 V C -1.320 174.722 176.094 -0.087 0.000 1.168 235 V CA -0.378 61.866 62.300 -0.093 0.000 1.015 235 V CB 2.810 34.608 31.823 -0.042 0.000 1.050 235 V HN 0.831 nan 8.190 nan 0.000 0.433 236 T N 4.118 118.621 114.554 -0.085 0.000 2.749 236 T HA 0.590 4.940 4.350 0.000 0.000 0.287 236 T C -0.574 173.994 174.700 -0.220 0.000 0.970 236 T CA -0.207 61.788 62.100 -0.174 0.000 0.980 236 T CB 1.186 69.923 68.868 -0.218 0.000 0.924 236 T HN 0.524 nan 8.240 nan 0.000 0.456 237 V N 4.274 124.061 119.914 -0.212 0.000 2.483 237 V HA 0.412 4.532 4.120 0.000 0.000 0.295 237 V C -1.004 174.956 176.094 -0.224 0.000 1.035 237 V CA -0.917 61.309 62.300 -0.122 0.000 0.896 237 V CB 0.925 32.732 31.823 -0.027 0.000 0.986 237 V HN 0.791 nan 8.190 nan 0.000 0.447 238 Y N 2.908 123.280 120.300 0.120 0.000 2.342 238 Y HA 0.679 5.229 4.550 0.000 0.000 0.338 238 Y C 0.682 176.665 175.900 0.137 0.000 0.965 238 Y CA -0.489 57.705 58.100 0.157 0.000 1.159 238 Y CB 1.098 39.638 38.460 0.134 0.000 1.157 238 Y HN 0.694 nan 8.280 nan 0.000 0.486 239 R N 3.882 124.533 120.500 0.251 0.000 2.294 239 R HA 0.222 4.562 4.340 0.000 0.000 0.319 239 R C -0.886 175.566 176.300 0.252 0.000 0.984 239 R CA -0.826 55.367 56.100 0.155 0.000 0.861 239 R CB 0.565 30.822 30.300 -0.071 0.000 1.104 239 R HN 0.938 nan 8.270 nan 0.000 0.451 240 W N 4.231 125.574 121.300 0.072 0.000 2.605 240 W HA 0.193 4.853 4.660 0.000 0.000 0.327 240 W C -1.179 175.367 176.519 0.046 0.000 1.332 240 W CA 0.051 57.432 57.345 0.060 0.000 1.403 240 W CB 0.606 30.087 29.460 0.035 0.000 1.452 240 W HN 0.734 nan 8.180 nan 0.000 0.503 241 E N 5.391 125.330 120.200 -0.435 0.000 2.102 241 E HA 0.057 4.407 4.350 0.000 0.000 0.263 241 E C -0.025 176.153 176.600 -0.703 0.000 0.894 241 E CA -0.415 55.745 56.400 -0.399 0.000 0.746 241 E CB 1.196 30.793 29.700 -0.172 0.000 1.129 241 E HN 0.526 nan 8.360 nan 0.000 0.416 242 E N 4.050 123.874 120.200 -0.627 0.000 2.371 242 E HA 0.429 4.779 4.350 0.000 0.000 0.257 242 E C -0.040 176.399 176.600 -0.268 0.000 1.134 242 E CA -0.622 55.477 56.400 -0.501 0.000 0.919 242 E CB 0.958 30.566 29.700 -0.154 0.000 1.025 242 E HN 0.475 nan 8.360 nan 0.000 0.438 243 I N -2.710 117.735 120.570 -0.208 0.000 2.730 243 I HA 0.507 4.677 4.170 0.000 0.000 0.298 243 I C -2.593 173.473 176.117 -0.085 0.000 1.089 243 I CA -3.317 57.902 61.300 -0.135 0.000 1.041 243 I CB 2.153 40.065 38.000 -0.146 0.000 1.235 243 I HN 0.407 nan 8.210 nan 0.000 0.423 244 P HA 0.099 nan 4.420 nan 0.000 0.269 244 P C -0.678 176.589 177.300 -0.056 0.000 1.209 244 P CA -0.063 63.017 63.100 -0.034 0.000 0.776 244 P CB 1.489 33.177 31.700 -0.019 0.000 0.876 245 V N 3.155 123.040 119.914 -0.049 0.000 2.384 245 V HA 0.311 4.431 4.120 0.000 0.000 0.287 245 V C 0.552 176.568 176.094 -0.130 0.000 1.020 245 V CA -0.402 61.827 62.300 -0.120 0.000 0.850 245 V CB 1.012 32.761 31.823 -0.123 0.000 0.987 245 V HN 0.678 nan 8.190 nan 0.000 0.436 246 E N 4.016 124.099 120.200 -0.195 0.000 2.299 246 E HA 0.747 5.097 4.350 0.000 0.000 0.265 246 E C -1.717 174.709 176.600 -0.290 0.000 0.911 246 E CA -0.826 55.508 56.400 -0.111 0.000 0.789 246 E CB 2.325 32.023 29.700 -0.002 0.000 1.246 246 E HN 0.328 nan 8.360 nan 0.000 0.427 247 F N 0.829 120.789 119.950 0.016 0.000 2.507 247 F HA 0.593 5.120 4.527 0.000 0.000 0.327 247 F C 0.298 176.108 175.800 0.017 0.000 1.068 247 F CA -0.876 57.135 58.000 0.018 0.000 0.965 247 F CB 1.527 40.537 39.000 0.017 0.000 1.192 247 F HN 0.497 nan 8.300 nan 0.000 0.476 248 I N -0.442 120.247 120.570 0.198 0.000 3.191 248 I HA 1.008 5.178 4.170 0.000 0.000 0.313 248 I C -1.475 174.712 176.117 0.117 0.000 1.193 248 I CA -1.253 60.119 61.300 0.120 0.000 0.968 248 I CB 2.218 40.258 38.000 0.067 0.000 1.262 248 I HN 0.629 nan 8.210 nan 0.000 0.456 249 A N 1.440 124.307 122.820 0.078 0.000 2.498 249 A HA 0.548 4.868 4.320 0.000 0.000 0.298 249 A C -1.263 176.348 177.584 0.045 0.000 1.075 249 A CA -0.510 51.566 52.037 0.065 0.000 0.714 249 A CB 1.454 20.487 19.000 0.056 0.000 1.299 249 A HN 0.821 nan 8.150 nan 0.000 0.407 250 D N 1.654 122.078 120.400 0.039 0.000 2.506 250 D HA 0.104 4.744 4.640 0.000 0.000 0.234 250 D C -0.971 175.344 176.300 0.025 0.000 1.143 250 D CA -0.669 53.348 54.000 0.029 0.000 0.871 250 D CB 0.985 41.800 40.800 0.026 0.000 1.190 250 D HN 0.299 nan 8.370 nan 0.000 0.459 251 P HA -0.012 nan 4.420 nan 0.000 0.241 251 P C 0.269 177.580 177.300 0.019 0.000 1.191 251 P CA 0.079 63.189 63.100 0.018 0.000 0.771 251 P CB 0.265 31.973 31.700 0.014 0.000 0.929 252 E N 0.561 120.774 120.200 0.022 0.000 2.481 252 E HA 0.032 4.382 4.350 0.000 0.000 0.263 252 E C -0.299 176.313 176.600 0.021 0.000 0.992 252 E CA 0.327 56.740 56.400 0.022 0.000 0.938 252 E CB 0.417 30.134 29.700 0.028 0.000 0.933 252 E HN -0.074 nan 8.360 nan 0.000 0.453 253 T N 2.985 117.549 114.554 0.017 0.000 2.943 253 T HA 0.265 4.615 4.350 0.000 0.000 0.284 253 T C -0.437 174.271 174.700 0.014 0.000 1.015 253 T CA -0.767 61.342 62.100 0.014 0.000 1.042 253 T CB 0.570 69.444 68.868 0.010 0.000 1.055 253 T HN 0.583 nan 8.240 nan 0.000 0.500 254 c N 4.176 122.782 118.600 0.011 0.000 2.604 254 c HA 0.421 4.991 4.570 0.000 0.000 0.396 254 c C -1.791 172.303 174.090 0.007 0.000 1.282 254 c CA -0.973 55.362 56.329 0.010 0.000 2.292 254 c CB -0.044 42.470 42.510 0.006 0.000 2.633 254 c HN 0.736 nan 8.230 nan 0.000 0.620 255 P HA 0.098 nan 4.420 nan 0.000 0.267 255 P C 0.156 177.457 177.300 0.002 0.000 1.201 255 P CA 0.299 63.402 63.100 0.005 0.000 0.775 255 P CB 0.437 32.141 31.700 0.007 0.000 0.854 256 A N 1.226 124.046 122.820 0.001 0.000 2.067 256 A HA -0.119 4.201 4.320 0.000 0.000 0.219 256 A C 1.020 178.601 177.584 -0.005 0.000 1.158 256 A CA 1.516 53.552 52.037 -0.002 0.000 0.661 256 A CB -0.453 18.546 19.000 -0.002 0.000 0.801 256 A HN 0.570 nan 8.150 nan 0.000 0.452 257 Q N -0.955 118.843 119.800 -0.003 0.000 2.377 257 Q HA 0.525 4.865 4.340 0.000 0.000 0.271 257 Q C -2.892 173.107 176.000 -0.001 0.000 1.077 257 Q CA -2.383 53.418 55.803 -0.004 0.000 0.820 257 Q CB 1.645 30.381 28.738 -0.002 0.000 1.347 257 Q HN 0.028 nan 8.270 nan 0.000 0.444 258 P HA -0.003 nan 4.420 nan 0.000 0.265 258 P C -0.910 176.406 177.300 0.028 0.000 1.187 258 P CA 0.136 63.238 63.100 0.004 0.000 0.766 258 P CB 0.331 32.024 31.700 -0.011 0.000 0.820 259 T N -1.299 113.289 114.554 0.057 0.000 2.907 259 T HA 0.294 4.644 4.350 0.000 0.000 0.298 259 T C 1.022 175.757 174.700 0.058 0.000 1.017 259 T CA 0.083 62.215 62.100 0.053 0.000 1.118 259 T CB 0.469 69.371 68.868 0.058 0.000 0.948 259 T HN 0.538 nan 8.240 nan 0.000 0.531 260 T N -2.661 111.907 114.554 0.024 0.000 2.975 260 T HA 0.165 4.515 4.350 0.000 0.000 0.261 260 T C 0.567 175.259 174.700 -0.013 0.000 0.984 260 T CA 0.158 62.266 62.100 0.012 0.000 0.911 260 T CB 0.080 68.951 68.868 0.005 0.000 1.127 260 T HN 0.683 nan 8.240 nan 0.000 0.514 261 D N 1.152 121.541 120.400 -0.020 0.000 2.535 261 D HA 0.257 4.897 4.640 0.000 0.000 0.229 261 D C 0.228 176.498 176.300 -0.050 0.000 1.238 261 D CA -0.422 53.555 54.000 -0.038 0.000 0.824 261 D CB 0.160 40.943 40.800 -0.028 0.000 1.045 261 D HN 0.753 nan 8.370 nan 0.000 0.500 262 K N -2.220 118.149 120.400 -0.051 0.000 3.073 262 K HA 0.494 4.814 4.320 0.000 0.000 0.300 262 K C -2.002 174.553 176.600 -0.074 0.000 1.082 262 K CA -1.032 55.213 56.287 -0.070 0.000 0.803 262 K CB 0.727 33.196 32.500 -0.052 0.000 1.488 262 K HN -0.169 nan 8.250 nan 0.000 0.372 263 V N 1.360 121.208 119.914 -0.109 0.000 2.656 263 V HA 0.539 4.659 4.120 0.000 0.000 0.307 263 V C -0.740 175.283 176.094 -0.119 0.000 1.051 263 V CA -0.742 61.489 62.300 -0.114 0.000 0.893 263 V CB 1.563 33.243 31.823 -0.238 0.000 0.999 263 V HN 0.598 nan 8.190 nan 0.000 0.426 264 I N 5.066 125.593 120.570 -0.070 0.000 2.433 264 I HA 0.506 4.676 4.170 0.000 0.000 0.292 264 I C -0.620 175.419 176.117 -0.130 0.000 1.001 264 I CA -0.385 60.847 61.300 -0.113 0.000 1.119 264 I CB 1.884 39.859 38.000 -0.042 0.000 1.289 264 I HN 0.391 nan 8.210 nan 0.000 0.438 265 I N 6.062 126.466 120.570 -0.275 0.000 2.330 265 I HA 0.362 4.532 4.170 0.000 0.000 0.289 265 I C 0.100 176.203 176.117 -0.023 0.000 1.001 265 I CA -0.574 60.607 61.300 -0.198 0.000 1.193 265 I CB 1.352 39.100 38.000 -0.420 0.000 1.345 265 I HN 0.529 nan 8.210 nan 0.000 0.461 266 R N 5.576 126.098 120.500 0.036 0.000 2.204 266 R HA 0.318 4.658 4.340 0.000 0.000 0.341 266 R C -0.095 176.262 176.300 0.095 0.000 1.035 266 R CA -0.345 55.798 56.100 0.071 0.000 0.887 266 R CB 0.796 31.122 30.300 0.044 0.000 1.114 266 R HN 0.743 nan 8.270 nan 0.000 0.473 267 T N 0.915 115.545 114.554 0.127 0.000 2.899 267 T HA 0.489 4.839 4.350 0.000 0.000 0.284 267 T C 0.415 175.154 174.700 0.066 0.000 1.004 267 T CA -0.398 61.765 62.100 0.106 0.000 1.043 267 T CB 1.718 70.655 68.868 0.114 0.000 1.013 267 T HN 0.647 nan 8.240 nan 0.000 0.518 268 T N -1.586 112.998 114.554 0.050 0.000 2.696 268 T HA 0.440 4.790 4.350 0.000 0.000 0.291 268 T C 0.080 174.797 174.700 0.028 0.000 1.095 268 T CA -0.791 61.331 62.100 0.035 0.000 1.026 268 T CB 1.460 70.347 68.868 0.030 0.000 1.390 268 T HN 0.440 nan 8.240 nan 0.000 0.513 269 D N 0.057 120.470 120.400 0.021 0.000 2.137 269 D HA 0.031 4.671 4.640 0.000 0.000 0.202 269 D C 1.980 178.289 176.300 0.015 0.000 0.970 269 D CA 0.962 54.971 54.000 0.016 0.000 0.837 269 D CB -0.082 40.725 40.800 0.012 0.000 0.981 269 D HN 0.337 nan 8.370 nan 0.000 0.475 270 L N 0.352 121.584 121.223 0.016 0.000 2.465 270 L HA -0.012 4.328 4.340 0.000 0.000 0.224 270 L C 0.715 177.596 176.870 0.018 0.000 1.145 270 L CA 0.731 55.580 54.840 0.015 0.000 0.834 270 L CB -0.604 41.464 42.059 0.014 0.000 0.944 270 L HN -0.068 nan 8.230 nan 0.000 0.451 271 N N -0.566 118.148 118.700 0.023 0.000 2.722 271 N HA 0.160 4.900 4.740 0.000 0.000 0.242 271 N C -2.018 173.514 175.510 0.037 0.000 1.398 271 N CA -1.487 51.580 53.050 0.030 0.000 0.755 271 N CB 0.891 39.398 38.487 0.033 0.000 1.268 271 N HN -0.225 nan 8.380 nan 0.000 0.522 272 P HA -0.128 nan 4.420 nan 0.000 0.221 272 P C 1.059 178.384 177.300 0.040 0.000 1.145 272 P CA 1.463 64.578 63.100 0.027 0.000 0.795 272 P CB 0.336 32.042 31.700 0.011 0.000 0.775 273 E N 0.702 120.932 120.200 0.050 0.000 2.028 273 E HA 0.184 4.534 4.350 0.000 0.000 0.191 273 E C 1.289 177.964 176.600 0.125 0.000 0.988 273 E CA 1.278 57.723 56.400 0.075 0.000 0.799 273 E CB -1.351 28.386 29.700 0.062 0.000 0.755 273 E HN 0.512 nan 8.360 nan 0.000 0.447 274 G N -1.807 107.055 108.800 0.104 0.000 2.570 274 G HA2 0.241 4.201 3.960 0.000 0.000 0.686 274 G HA3 0.241 4.201 3.960 0.000 0.000 0.686 274 G C -0.135 174.818 174.900 0.089 0.000 1.257 274 G CA 0.116 45.287 45.100 0.118 0.000 0.846 274 G HN 1.099 nan 8.290 nan 0.000 0.627 275 S N 1.536 117.279 115.700 0.070 0.000 2.532 275 S HA 0.838 5.308 4.470 0.000 0.000 0.299 275 S C -2.434 172.193 174.600 0.045 0.000 1.105 275 S CA -0.860 57.372 58.200 0.053 0.000 1.018 275 S CB 2.142 65.365 63.200 0.039 0.000 1.021 275 S HN 0.732 nan 8.310 nan 0.000 0.483 276 P HA 0.219 nan 4.420 nan 0.000 0.271 276 P C -0.393 176.951 177.300 0.073 0.000 1.216 276 P CA -0.321 62.825 63.100 0.077 0.000 0.776 276 P CB 0.213 32.024 31.700 0.185 0.000 0.881 277 c N 2.592 121.230 118.600 0.064 0.000 2.652 277 c HA 0.393 4.963 4.570 0.000 0.000 0.412 277 c C 1.465 175.580 174.090 0.042 0.000 1.294 277 c CA -0.152 56.199 56.329 0.038 0.000 2.127 277 c CB -0.169 42.358 42.510 0.029 0.000 2.691 277 c HN 0.696 nan 8.230 nan 0.000 0.615 278 A N 3.191 125.980 122.820 -0.051 0.000 2.598 278 A HA 0.321 4.641 4.320 0.000 0.000 0.239 278 A C -0.426 177.114 177.584 -0.073 0.000 1.032 278 A CA 0.666 52.604 52.037 -0.165 0.000 0.760 278 A CB -0.274 18.652 19.000 -0.124 0.000 0.946 278 A HN 0.965 nan 8.150 nan 0.000 0.512 279 Y N -0.352 119.938 120.300 -0.017 0.000 2.545 279 Y HA 0.642 5.192 4.550 0.000 0.000 0.348 279 Y C 0.021 175.912 175.900 -0.015 0.000 1.002 279 Y CA -1.582 56.507 58.100 -0.019 0.000 1.039 279 Y CB 0.734 39.180 38.460 -0.023 0.000 1.271 279 Y HN 0.799 nan 8.280 nan 0.000 0.467 280 E N 1.875 122.185 120.200 0.184 0.000 2.653 280 E HA 0.192 4.542 4.350 0.000 0.000 0.264 280 E C -0.139 176.551 176.600 0.150 0.000 0.949 280 E CA 0.214 56.679 56.400 0.108 0.000 0.953 280 E CB 0.497 30.241 29.700 0.072 0.000 0.925 280 E HN 0.925 nan 8.360 nan 0.000 0.475 281 A N 3.381 126.244 122.820 0.073 0.000 2.511 281 A HA 0.412 4.732 4.320 0.000 0.000 0.242 281 A C 1.204 178.841 177.584 0.087 0.000 1.069 281 A CA 0.614 52.697 52.037 0.077 0.000 0.763 281 A CB 0.073 19.091 19.000 0.031 0.000 1.001 281 A HN 1.020 nan 8.150 nan 0.000 0.498 282 G N 1.281 110.145 108.800 0.106 0.000 2.307 282 G HA2 -0.174 3.786 3.960 0.000 0.000 0.210 282 G HA3 -0.174 3.786 3.960 0.000 0.000 0.210 282 G C 0.221 175.168 174.900 0.079 0.000 1.005 282 G CA -0.020 45.127 45.100 0.079 0.000 0.634 282 G HN 0.778 nan 8.290 nan 0.000 0.496 283 I N 2.066 122.698 120.570 0.105 0.000 2.575 283 I HA 0.428 4.598 4.170 0.000 0.000 0.285 283 I C 0.414 176.543 176.117 0.021 0.000 1.085 283 I CA -0.159 61.143 61.300 0.004 0.000 1.403 283 I CB 1.032 38.984 38.000 -0.079 0.000 1.409 283 I HN 0.033 nan 8.210 nan 0.000 0.557 284 I N 6.680 127.262 120.570 0.020 0.000 2.406 284 I HA 0.280 4.450 4.170 0.000 0.000 0.290 284 I C -0.800 175.362 176.117 0.075 0.000 0.999 284 I CA -0.726 60.646 61.300 0.120 0.000 1.124 284 I CB 1.950 40.136 38.000 0.311 0.000 1.289 284 I HN 0.326 nan 8.210 nan 0.000 0.441 285 L N 8.380 129.583 121.223 -0.033 0.000 2.296 285 L HA 0.605 4.945 4.340 0.000 0.000 0.286 285 L C -0.940 175.944 176.870 0.022 0.000 1.023 285 L CA -0.405 54.404 54.840 -0.052 0.000 0.812 285 L CB 1.715 43.682 42.059 -0.153 0.000 1.223 285 L HN 0.392 nan 8.230 nan 0.000 0.421 286 V N 6.459 126.391 119.914 0.031 0.000 2.349 286 V HA 0.573 4.693 4.120 0.000 0.000 0.284 286 V C -0.524 175.580 176.094 0.017 0.000 1.014 286 V CA -0.608 61.695 62.300 0.007 0.000 0.826 286 V CB 1.017 32.813 31.823 -0.045 0.000 1.009 286 V HN 0.756 nan 8.190 nan 0.000 0.431 287 R N 5.140 125.653 120.500 0.023 0.000 2.210 287 R HA 0.280 4.620 4.340 0.000 0.000 0.338 287 R C 0.040 176.356 176.300 0.028 0.000 1.062 287 R CA -0.324 55.799 56.100 0.038 0.000 0.902 287 R CB 1.173 31.501 30.300 0.047 0.000 1.050 287 R HN 0.749 nan 8.270 nan 0.000 0.461 288 Q N 2.385 122.204 119.800 0.032 0.000 2.247 288 Q HA -0.049 4.291 4.340 0.000 0.000 0.288 288 Q C 0.766 176.778 176.000 0.020 0.000 1.079 288 Q CA 0.582 56.396 55.803 0.019 0.000 0.932 288 Q CB 0.966 29.718 28.738 0.024 0.000 1.133 288 Q HN 0.727 nan 8.270 nan 0.000 0.377 289 T N -0.576 113.984 114.554 0.010 0.000 2.759 289 T HA -0.172 4.178 4.350 0.000 0.000 0.269 289 T C 1.344 176.050 174.700 0.011 0.000 1.042 289 T CA 1.569 63.675 62.100 0.011 0.000 1.140 289 T CB -0.138 68.732 68.868 0.004 0.000 0.864 289 T HN 0.509 nan 8.240 nan 0.000 0.455 290 S N 1.040 116.745 115.700 0.008 0.000 2.685 290 S HA 0.250 4.720 4.470 0.000 0.000 0.240 290 S C 0.342 174.947 174.600 0.009 0.000 0.967 290 S CA -0.489 57.715 58.200 0.007 0.000 1.009 290 S CB -1.046 62.156 63.200 0.003 0.000 0.776 290 S HN 0.766 nan 8.310 nan 0.000 0.467 291 N N 0.400 119.109 118.700 0.015 0.000 3.901 291 N HA 0.060 4.800 4.740 0.000 0.000 0.118 291 N C -2.957 172.575 175.510 0.036 0.000 1.139 291 N CA -0.488 52.573 53.050 0.018 0.000 2.041 291 N CB 0.188 38.683 38.487 0.013 0.000 1.618 291 N HN -0.036 nan 8.380 nan 0.000 0.746 292 P HA -0.138 nan 4.420 nan 0.000 0.219 292 P C 1.126 178.499 177.300 0.123 0.000 1.144 292 P CA 1.106 64.249 63.100 0.072 0.000 0.806 292 P CB 0.112 31.851 31.700 0.065 0.000 0.771 293 M N -1.934 117.719 119.600 0.088 0.000 2.633 293 M HA 0.091 4.571 4.480 0.000 0.000 0.226 293 M C 0.344 176.718 176.300 0.123 0.000 1.137 293 M CA 0.606 55.957 55.300 0.086 0.000 1.020 293 M CB -1.448 31.084 32.600 -0.113 0.000 1.675 293 M HN -0.092 nan 8.290 nan 0.000 0.500 294 N N 1.417 120.194 118.700 0.128 0.000 2.790 294 N HA 0.495 5.235 4.740 0.000 0.000 0.256 294 N C -1.576 173.999 175.510 0.109 0.000 1.409 294 N CA -0.095 53.022 53.050 0.113 0.000 0.799 294 N CB 0.707 39.227 38.487 0.056 0.000 1.170 294 N HN 0.138 nan 8.380 nan 0.000 0.507 295 A N 0.655 123.560 122.820 0.142 0.000 2.350 295 A HA 0.837 5.157 4.320 0.000 0.000 0.318 295 A C -1.056 176.577 177.584 0.082 0.000 1.132 295 A CA -0.681 51.410 52.037 0.090 0.000 0.811 295 A CB 1.736 20.781 19.000 0.075 0.000 1.313 295 A HN 0.325 nan 8.150 nan 0.000 0.454 296 V N -0.646 119.314 119.914 0.076 0.000 3.074 296 V HA 0.928 5.048 4.120 0.000 0.000 0.314 296 V C -0.248 175.933 176.094 0.145 0.000 1.117 296 V CA 0.168 62.535 62.300 0.111 0.000 1.014 296 V CB 2.003 33.919 31.823 0.157 0.000 1.057 296 V HN 1.944 nan 8.190 nan 0.000 0.438 297 A N 2.122 125.035 122.820 0.154 0.000 2.566 297 A HA 1.071 5.391 4.320 0.000 0.000 0.292 297 A C -0.139 177.442 177.584 -0.004 0.000 1.112 297 A CA 0.023 52.134 52.037 0.123 0.000 0.707 297 A CB 1.767 20.710 19.000 -0.095 0.000 1.302 297 A HN 2.216 nan 8.150 nan 0.000 0.409 298 G N -0.207 108.423 108.800 -0.284 0.000 2.335 298 G HA2 0.549 4.509 3.960 0.000 0.000 0.291 298 G HA3 0.549 4.509 3.960 0.000 0.000 0.291 298 G C -1.648 172.706 174.900 -0.910 0.000 1.261 298 G CA -0.800 43.752 45.100 -0.914 0.000 0.871 298 G HN 0.801 nan 8.290 nan 0.000 0.491 299 R N -1.097 118.822 120.500 -0.969 0.000 2.808 299 R HA 0.590 4.930 4.340 0.000 0.000 0.272 299 R C -0.972 175.237 176.300 -0.152 0.000 0.995 299 R CA -0.916 54.966 56.100 -0.364 0.000 0.917 299 R CB 2.286 32.484 30.300 -0.171 0.000 1.217 299 R HN 0.293 nan 8.270 nan 0.000 0.471 300 L N 2.615 123.943 121.223 0.175 0.000 2.353 300 L HA 0.294 4.634 4.340 0.000 0.000 0.269 300 L C -0.534 176.548 176.870 0.353 0.000 1.085 300 L CA -0.689 54.349 54.840 0.330 0.000 0.938 300 L CB 1.190 43.413 42.059 0.273 0.000 1.312 300 L HN 0.270 nan 8.230 nan 0.000 0.429 301 V N 4.728 124.816 119.914 0.290 0.000 2.508 301 V HA 0.165 4.285 4.120 0.000 0.000 0.281 301 V C -1.709 174.568 176.094 0.305 0.000 1.041 301 V CA -1.288 61.166 62.300 0.258 0.000 1.016 301 V CB 0.689 32.635 31.823 0.206 0.000 0.984 301 V HN 0.492 nan 8.190 nan 0.000 0.478 302 P HA 0.287 nan 4.420 nan 0.000 0.281 302 P C -1.545 175.589 177.300 -0.276 0.000 1.252 302 P CA -0.155 62.768 63.100 -0.295 0.000 0.778 302 P CB 0.538 32.114 31.700 -0.208 0.000 0.895 303 Y N 0.848 120.965 120.300 -0.304 0.000 2.406 303 Y HA 0.260 4.810 4.550 0.000 0.000 0.340 303 Y C 0.218 176.009 175.900 -0.182 0.000 0.975 303 Y CA -0.989 57.005 58.100 -0.178 0.000 1.056 303 Y CB 2.107 40.495 38.460 -0.121 0.000 1.210 303 Y HN 0.075 nan 8.280 nan 0.000 0.448 304 V N 3.915 123.816 119.914 -0.022 0.000 2.498 304 V HA 0.373 4.493 4.120 0.000 0.000 0.279 304 V C -0.252 175.828 176.094 -0.025 0.000 1.048 304 V CA -0.482 61.786 62.300 -0.053 0.000 0.967 304 V CB 1.149 32.928 31.823 -0.073 0.000 0.988 304 V HN 0.760 nan 8.190 nan 0.000 0.473 305 E N 2.120 122.287 120.200 -0.055 0.000 2.367 305 E HA 0.409 4.759 4.350 0.000 0.000 0.273 305 E C -1.683 174.850 176.600 -0.111 0.000 0.903 305 E CA -0.945 55.421 56.400 -0.057 0.000 0.764 305 E CB 2.218 31.898 29.700 -0.034 0.000 1.252 305 E HN 0.597 nan 8.360 nan 0.000 0.446 306 D N 1.578 121.916 120.400 -0.103 0.000 2.210 306 D HA 0.335 4.975 4.640 0.000 0.000 0.249 306 D C -0.464 175.739 176.300 -0.162 0.000 1.078 306 D CA -0.157 53.756 54.000 -0.146 0.000 0.875 306 D CB 1.122 41.866 40.800 -0.094 0.000 1.175 306 D HN 0.195 nan 8.370 nan 0.000 0.440 307 I N 1.724 122.119 120.570 -0.291 0.000 2.410 307 I HA 0.433 4.603 4.170 0.000 0.000 0.286 307 I C -0.097 175.961 176.117 -0.099 0.000 1.009 307 I CA -0.749 60.398 61.300 -0.254 0.000 1.111 307 I CB 0.988 38.641 38.000 -0.580 0.000 1.262 307 I HN 0.255 nan 8.210 nan 0.000 0.443 308 A N 6.215 129.058 122.820 0.038 0.000 2.350 308 A HA 0.834 5.154 4.320 0.000 0.000 0.324 308 A C -1.071 176.629 177.584 0.193 0.000 1.118 308 A CA -0.642 51.471 52.037 0.126 0.000 0.783 308 A CB 2.245 21.295 19.000 0.082 0.000 1.236 308 A HN 0.513 nan 8.150 nan 0.000 0.457 309 V N 2.034 122.110 119.914 0.270 0.000 2.888 309 V HA 0.524 4.644 4.120 0.000 0.000 0.309 309 V C -1.866 174.327 176.094 0.164 0.000 1.114 309 V CA -0.827 61.614 62.300 0.234 0.000 0.940 309 V CB 2.239 34.238 31.823 0.292 0.000 1.021 309 V HN 0.916 nan 8.190 nan 0.000 0.426 310 D N 5.932 126.374 120.400 0.069 0.000 2.177 310 D HA 0.556 5.196 4.640 0.000 0.000 0.247 310 D C -0.441 175.662 176.300 -0.329 0.000 1.063 310 D CA 0.247 54.146 54.000 -0.169 0.000 0.867 310 D CB 2.088 42.781 40.800 -0.177 0.000 1.168 310 D HN 0.527 nan 8.370 nan 0.000 0.445 311 I N 1.910 122.139 120.570 -0.567 0.000 2.436 311 I HA 0.303 4.473 4.170 0.000 0.000 0.289 311 I C -0.712 174.981 176.117 -0.706 0.000 1.010 311 I CA -0.831 60.110 61.300 -0.598 0.000 1.098 311 I CB 1.102 38.676 38.000 -0.709 0.000 1.266 311 I HN 0.060 nan 8.210 nan 0.000 0.434 312 F N 7.344 127.088 119.950 -0.344 0.000 2.436 312 F HA 0.616 5.143 4.527 -0.000 0.000 0.340 312 F C -0.150 175.519 175.800 -0.217 0.000 1.113 312 F CA -0.803 57.037 58.000 -0.268 0.000 1.022 312 F CB 1.526 40.393 39.000 -0.221 0.000 1.128 312 F HN 0.140 nan 8.300 nan 0.000 0.466 313 L N 0.151 121.350 121.223 -0.039 0.000 2.403 313 L HA 0.860 5.200 4.340 0.000 0.000 0.253 313 L C -0.557 176.386 176.870 0.121 0.000 1.045 313 L CA -0.965 53.881 54.840 0.010 0.000 0.845 313 L CB 1.098 43.156 42.059 -0.002 0.000 1.447 313 L HN 0.552 nan 8.230 nan 0.000 0.411 314 T N -2.129 112.547 114.554 0.204 0.000 2.932 314 T HA 0.929 5.279 4.350 0.000 0.000 0.289 314 T C -0.003 174.813 174.700 0.194 0.000 1.039 314 T CA -0.286 61.969 62.100 0.259 0.000 1.024 314 T CB 1.984 70.967 68.868 0.193 0.000 1.090 314 T HN 1.253 nan 8.240 nan 0.000 0.496 315 G N 0.386 109.060 108.800 -0.211 0.000 2.682 315 G HA2 0.577 4.537 3.960 0.000 0.000 0.300 315 G HA3 0.577 4.537 3.960 0.000 0.000 0.300 315 G C -1.564 172.567 174.900 -1.281 0.000 1.391 315 G CA -0.958 43.537 45.100 -1.009 0.000 0.990 315 G HN 0.819 nan 8.290 nan 0.000 0.501 316 K N 1.468 120.998 120.400 -1.451 0.000 2.240 316 K HA 0.649 4.969 4.320 0.000 0.000 0.271 316 K C -1.154 174.906 176.600 -0.900 0.000 1.018 316 K CA -0.503 55.172 56.287 -1.021 0.000 0.874 316 K CB 0.647 32.595 32.500 -0.920 0.000 1.098 316 K HN 0.328 nan 8.250 nan 0.000 0.458 317 F N 4.333 124.282 119.950 -0.001 0.000 2.593 317 F HA 0.625 5.152 4.527 -0.000 0.000 0.320 317 F C -0.241 175.637 175.800 0.131 0.000 1.060 317 F CA -0.953 57.058 58.000 0.019 0.000 0.940 317 F CB 1.278 40.362 39.000 0.140 0.000 1.268 317 F HN 0.485 nan 8.300 nan 0.000 0.475 318 F N -1.741 118.274 119.950 0.108 0.000 2.926 318 F HA 0.767 5.294 4.527 0.000 0.000 0.321 318 F C -1.250 174.505 175.800 -0.074 0.000 1.168 318 F CA -0.971 57.036 58.000 0.011 0.000 0.890 318 F CB 1.464 40.455 39.000 -0.015 0.000 1.357 318 F HN 0.547 nan 8.300 nan 0.000 0.468 319 T N 1.196 115.861 114.554 0.185 0.000 2.883 319 T HA 0.610 4.960 4.350 0.000 0.000 0.301 319 T C -1.322 173.469 174.700 0.152 0.000 1.158 319 T CA -0.776 61.313 62.100 -0.018 0.000 1.007 319 T CB 1.299 70.059 68.868 -0.179 0.000 1.186 319 T HN 0.811 nan 8.240 nan 0.000 0.499 320 L N 3.741 124.994 121.223 0.050 0.000 2.416 320 L HA 0.397 4.737 4.340 0.000 0.000 0.272 320 L C 0.171 176.939 176.870 -0.170 0.000 1.161 320 L CA -0.335 54.512 54.840 0.010 0.000 0.845 320 L CB 0.386 42.466 42.059 0.034 0.000 1.119 320 L HN 0.604 nan 8.230 nan 0.000 0.464 321 N N 4.331 122.906 118.700 -0.208 0.000 2.617 321 N HA 0.343 5.083 4.740 0.000 0.000 0.263 321 N C -2.695 172.630 175.510 -0.308 0.000 1.074 321 N CA -1.765 51.132 53.050 -0.255 0.000 0.841 321 N CB 1.506 39.861 38.487 -0.220 0.000 1.221 321 N HN 0.120 nan 8.380 nan 0.000 0.529 322 P HA 0.189 nan 4.420 nan 0.000 0.264 322 P C -2.466 174.757 177.300 -0.130 0.000 1.229 322 P CA -0.667 62.117 63.100 -0.526 0.000 0.780 322 P CB 0.201 31.467 31.700 -0.724 0.000 0.808 323 P HA 0.027 nan 4.420 nan 0.000 0.266 323 P C -0.466 176.958 177.300 0.206 0.000 1.193 323 P CA 0.747 63.902 63.100 0.092 0.000 0.770 323 P CB 0.444 32.190 31.700 0.076 0.000 0.836 324 L N 2.472 123.865 121.223 0.283 0.000 2.323 324 L HA 0.676 5.016 4.340 0.000 0.000 0.265 324 L C 0.367 177.347 176.870 0.182 0.000 1.012 324 L CA -0.883 54.124 54.840 0.277 0.000 0.820 324 L CB 2.282 44.413 42.059 0.121 0.000 1.334 324 L HN 0.257 nan 8.230 nan 0.000 0.427 325 R N 1.951 122.458 120.500 0.011 0.000 2.502 325 R HA 0.617 4.957 4.340 0.000 0.000 0.298 325 R C -1.735 174.490 176.300 -0.124 0.000 1.018 325 R CA -0.349 55.600 56.100 -0.250 0.000 0.899 325 R CB 1.181 31.025 30.300 -0.760 0.000 1.181 325 R HN 0.589 nan 8.270 nan 0.000 0.444 326 I N 4.152 124.677 120.570 -0.075 0.000 2.362 326 I HA 0.277 4.447 4.170 0.000 0.000 0.289 326 I C 0.274 176.373 176.117 -0.031 0.000 0.994 326 I CA -0.907 60.373 61.300 -0.034 0.000 1.158 326 I CB 2.037 40.048 38.000 0.018 0.000 1.315 326 I HN 0.598 nan 8.210 nan 0.000 0.451 327 T N 1.658 116.204 114.554 -0.014 0.000 2.856 327 T HA 0.326 4.676 4.350 0.000 0.000 0.292 327 T C -0.128 174.573 174.700 0.002 0.000 0.980 327 T CA -0.693 61.414 62.100 0.011 0.000 1.091 327 T CB 1.278 70.181 68.868 0.058 0.000 0.936 327 T HN 0.539 nan 8.240 nan 0.000 0.503 328 N N 2.671 121.387 118.700 0.026 0.000 2.648 328 N HA 0.226 4.966 4.740 0.000 0.000 0.261 328 N C -1.570 174.025 175.510 0.140 0.000 1.138 328 N CA -0.597 52.482 53.050 0.049 0.000 0.804 328 N CB 0.494 39.003 38.487 0.036 0.000 1.237 328 N HN 0.603 nan 8.380 nan 0.000 0.532 329 N N 2.163 120.957 118.700 0.156 0.000 2.361 329 N HA 0.444 5.184 4.740 0.000 0.000 0.302 329 N C -1.054 174.634 175.510 0.297 0.000 1.074 329 N CA -0.245 52.910 53.050 0.175 0.000 0.850 329 N CB 1.624 40.180 38.487 0.115 0.000 1.228 329 N HN 0.546 nan 8.380 nan 0.000 0.491 330 Y N -1.631 118.673 120.300 0.007 0.000 2.638 330 Y HA 0.629 5.179 4.550 0.000 0.000 0.335 330 Y C -1.459 174.350 175.900 -0.152 0.000 1.155 330 Y CA -1.552 56.548 58.100 0.000 0.000 1.046 330 Y CB 0.978 39.394 38.460 -0.074 0.000 1.303 330 Y HN 0.322 nan 8.280 nan 0.000 0.460 331 F N 1.936 121.689 119.950 -0.329 0.000 2.385 331 F HA 0.840 5.367 4.527 -0.000 0.000 0.336 331 F C -0.318 175.261 175.800 -0.368 0.000 1.100 331 F CA -0.040 57.584 58.000 -0.626 0.000 1.116 331 F CB 1.066 39.583 39.000 -0.805 0.000 1.166 331 F HN 0.966 nan 8.300 nan 0.000 0.511 332 A N 3.659 125.799 122.820 -1.133 0.000 2.581 332 A HA 0.402 4.722 4.320 0.000 0.000 0.294 332 A C -0.769 176.402 177.584 -0.688 0.000 1.035 332 A CA -0.546 51.135 52.037 -0.594 0.000 0.684 332 A CB 0.418 19.348 19.000 -0.116 0.000 1.282 332 A HN 0.755 nan 8.150 nan 0.000 0.417 333 D N 0.552 120.732 120.400 -0.366 0.000 2.737 333 D HA -0.194 4.446 4.640 0.000 0.000 0.233 333 D C 0.256 176.327 176.300 -0.382 0.000 1.155 333 D CA 2.344 56.174 54.000 -0.284 0.000 0.667 333 D CB -0.639 40.028 40.800 -0.222 0.000 1.060 333 D HN 1.015 nan 8.370 nan 0.000 0.427 334 D N -0.682 119.403 120.400 -0.525 0.000 3.012 334 D HA -0.232 4.408 4.640 0.000 0.000 0.222 334 D C 0.017 176.044 176.300 -0.454 0.000 1.167 334 D CA 2.028 55.832 54.000 -0.327 0.000 0.854 334 D CB -0.414 40.352 40.800 -0.056 0.000 1.107 334 D HN 0.876 nan 8.370 nan 0.000 0.421 335 E N -2.779 116.859 120.200 -0.937 0.000 2.445 335 E HA 0.586 4.936 4.350 0.000 0.000 0.279 335 E C -1.076 175.018 176.600 -0.845 0.000 1.018 335 E CA -1.198 54.827 56.400 -0.624 0.000 0.816 335 E CB 1.261 30.721 29.700 -0.400 0.000 1.356 335 E HN -0.091 nan 8.360 nan 0.000 0.462 336 V N 1.623 121.167 119.914 -0.616 0.000 2.432 336 V HA 0.254 4.374 4.120 0.000 0.000 0.275 336 V C -0.330 175.440 176.094 -0.540 0.000 1.043 336 V CA -0.533 61.357 62.300 -0.683 0.000 0.925 336 V CB 0.978 32.386 31.823 -0.692 0.000 0.985 336 V HN 0.522 nan 8.190 nan 0.000 0.466 337 K N 5.014 125.023 120.400 -0.653 0.000 2.292 337 K HA 0.413 4.733 4.320 0.000 0.000 0.270 337 K C -0.353 176.030 176.600 -0.362 0.000 1.062 337 K CA -0.297 55.650 56.287 -0.567 0.000 0.916 337 K CB 1.323 33.289 32.500 -0.890 0.000 1.166 337 K HN 0.671 nan 8.250 nan 0.000 0.458 338 E N 2.584 122.662 120.200 -0.204 0.000 2.249 338 E HA 0.233 4.583 4.350 0.000 0.000 0.280 338 E C -0.475 176.097 176.600 -0.047 0.000 1.016 338 E CA -0.564 55.781 56.400 -0.091 0.000 0.830 338 E CB 1.039 30.696 29.700 -0.071 0.000 1.081 338 E HN 0.385 nan 8.360 nan 0.000 0.395 339 N N 1.395 120.097 118.700 0.002 0.000 2.264 339 N HA 0.370 5.110 4.740 0.000 0.000 0.288 339 N C -1.295 174.220 175.510 0.009 0.000 1.094 339 N CA -0.429 52.630 53.050 0.016 0.000 0.817 339 N CB 2.457 40.981 38.487 0.061 0.000 1.604 339 N HN 0.268 nan 8.380 nan 0.000 0.473 340 T N 0.202 114.751 114.554 -0.008 0.000 2.900 340 T HA 0.599 4.949 4.350 0.000 0.000 0.295 340 T C -0.995 173.686 174.700 -0.032 0.000 1.044 340 T CA -0.546 61.538 62.100 -0.027 0.000 0.995 340 T CB 2.395 71.237 68.868 -0.044 0.000 1.072 340 T HN 0.229 nan 8.240 nan 0.000 0.473 341 V N 2.327 122.213 119.914 -0.046 0.000 3.012 341 V HA 0.853 4.973 4.120 0.000 0.000 0.307 341 V C -1.072 174.984 176.094 -0.064 0.000 1.166 341 V CA -0.491 61.786 62.300 -0.039 0.000 0.974 341 V CB 2.549 34.364 31.823 -0.014 0.000 1.040 341 V HN 1.167 nan 8.190 nan 0.000 0.428 342 T N 3.662 118.190 114.554 -0.045 0.000 2.908 342 T HA 0.803 5.153 4.350 0.000 0.000 0.290 342 T C -0.829 173.890 174.700 0.032 0.000 1.034 342 T CA -0.659 61.421 62.100 -0.033 0.000 1.010 342 T CB 1.808 70.656 68.868 -0.034 0.000 1.068 342 T HN 0.581 nan 8.240 nan 0.000 0.481 343 I N 1.489 122.108 120.570 0.080 0.000 2.499 343 I HA 0.617 4.787 4.170 0.000 0.000 0.288 343 I C 0.806 177.002 176.117 0.131 0.000 1.048 343 I CA -0.350 61.008 61.300 0.097 0.000 1.062 343 I CB 1.359 39.415 38.000 0.094 0.000 1.238 343 I HN 1.299 nan 8.210 nan 0.000 0.426 344 G N 5.059 113.922 108.800 0.106 0.000 2.760 344 G HA2 -0.268 3.692 3.960 0.000 0.000 0.246 344 G HA3 -0.268 3.692 3.960 0.000 0.000 0.246 344 G C -0.366 174.594 174.900 0.101 0.000 1.359 344 G CA -0.451 44.703 45.100 0.090 0.000 0.861 344 G HN 0.857 nan 8.290 nan 0.000 0.541 345 N N 0.195 118.940 118.700 0.076 0.000 2.968 345 N HA 0.275 5.015 4.740 0.000 0.000 0.271 345 N C 0.056 175.627 175.510 0.101 0.000 1.174 345 N CA -0.378 52.718 53.050 0.078 0.000 1.096 345 N CB -0.150 38.361 38.487 0.039 0.000 1.403 345 N HN 0.544 nan 8.380 nan 0.000 0.522 346 Y N 2.038 122.358 120.300 0.035 0.000 2.620 346 Y HA -0.090 4.460 4.550 0.000 0.000 0.330 346 Y C 1.657 177.580 175.900 0.038 0.000 1.186 346 Y CA 0.893 59.019 58.100 0.042 0.000 1.467 346 Y CB 0.840 39.322 38.460 0.037 0.000 1.262 346 Y HN 0.452 nan 8.280 nan 0.000 0.550 347 T N -0.481 113.994 114.554 -0.132 0.000 3.463 347 T HA 0.287 4.637 4.350 0.000 0.000 0.203 347 T C 0.050 174.755 174.700 0.009 0.000 0.955 347 T CA 0.112 62.205 62.100 -0.011 0.000 1.230 347 T CB 0.180 69.019 68.868 -0.049 0.000 1.392 347 T HN 0.428 nan 8.240 nan 0.000 0.361 348 T N 2.643 117.129 114.554 -0.114 0.000 2.863 348 T HA 0.587 4.937 4.350 0.000 0.000 0.285 348 T C -0.801 173.837 174.700 -0.104 0.000 1.009 348 T CA -0.499 61.585 62.100 -0.026 0.000 0.989 348 T CB 1.719 70.580 68.868 -0.012 0.000 1.004 348 T HN 0.432 nan 8.240 nan 0.000 0.455 349 T N 3.238 117.834 114.554 0.069 0.000 2.888 349 T HA 0.117 4.467 4.350 0.000 0.000 0.301 349 T C 1.175 175.901 174.700 0.045 0.000 1.001 349 T CA -0.288 61.875 62.100 0.106 0.000 1.147 349 T CB 0.543 69.546 68.868 0.224 0.000 0.931 349 T HN 0.422 nan 8.240 nan 0.000 0.541 350 L N 3.143 124.389 121.223 0.039 0.000 2.316 350 L HA 0.339 4.679 4.340 0.000 0.000 0.207 350 L C 0.807 177.721 176.870 0.073 0.000 1.070 350 L CA 1.062 55.923 54.840 0.036 0.000 0.820 350 L CB -0.020 42.059 42.059 0.033 0.000 0.992 350 L HN 0.857 nan 8.230 nan 0.000 0.466 351 S N -3.032 112.732 115.700 0.106 0.000 2.654 351 S HA 0.435 4.905 4.470 0.000 0.000 0.267 351 S C -0.596 174.087 174.600 0.139 0.000 1.151 351 S CA -0.508 57.764 58.200 0.121 0.000 0.873 351 S CB 0.066 63.337 63.200 0.118 0.000 1.181 351 S HN 0.042 nan 8.310 nan 0.000 0.489 352 S N 0.507 116.295 115.700 0.146 0.000 2.646 352 S HA 0.787 5.257 4.470 0.000 0.000 0.276 352 S C 0.371 175.038 174.600 0.112 0.000 1.222 352 S CA -0.124 58.155 58.200 0.131 0.000 1.014 352 S CB 1.036 64.382 63.200 0.243 0.000 0.991 352 S HN 1.220 nan 8.310 nan 0.000 0.533 353 A N 1.191 124.048 122.820 0.062 0.000 2.488 353 A HA 0.238 4.558 4.320 0.000 0.000 0.249 353 A C 0.701 178.379 177.584 0.157 0.000 1.083 353 A CA -0.151 51.950 52.037 0.106 0.000 0.768 353 A CB -0.435 18.600 19.000 0.058 0.000 1.017 353 A HN 0.977 nan 8.150 nan 0.000 0.496 354 Y N 2.910 123.263 120.300 0.089 0.000 2.069 354 Y HA -0.193 4.357 4.550 0.000 0.000 0.278 354 Y C 0.531 176.526 175.900 0.158 0.000 1.175 354 Y CA 2.780 60.946 58.100 0.111 0.000 1.134 354 Y CB -0.213 38.307 38.460 0.101 0.000 0.965 354 Y HN 0.668 nan 8.280 nan 0.000 0.498 355 Y N -0.225 120.188 120.300 0.188 0.000 2.499 355 Y HA 0.649 5.199 4.550 0.000 0.000 0.347 355 Y C -1.198 174.720 175.900 0.030 0.000 0.987 355 Y CA -0.985 57.168 58.100 0.088 0.000 1.044 355 Y CB 1.735 40.331 38.460 0.227 0.000 1.245 355 Y HN 0.057 nan 8.280 nan 0.000 0.461 356 A N 4.368 126.767 122.820 -0.702 0.000 2.530 356 A HA 0.637 4.957 4.320 0.000 0.000 0.297 356 A C -2.367 174.628 177.584 -0.981 0.000 1.059 356 A CA -0.525 51.111 52.037 -0.667 0.000 0.782 356 A CB 0.732 19.492 19.000 -0.401 0.000 1.301 356 A HN 0.599 nan 8.150 nan 0.000 0.394 357 V N 2.559 121.927 119.914 -0.910 0.000 2.656 357 V HA 0.676 4.796 4.120 0.000 0.000 0.307 357 V C -1.412 174.261 176.094 -0.702 0.000 1.051 357 V CA -0.495 61.391 62.300 -0.691 0.000 0.893 357 V CB 1.844 33.471 31.823 -0.326 0.000 0.999 357 V HN 0.795 nan 8.190 nan 0.000 0.426 358 Y N 2.358 122.549 120.300 -0.181 0.000 2.391 358 Y HA 0.549 5.099 4.550 0.000 0.000 0.341 358 Y C -0.009 175.964 175.900 0.120 0.000 0.965 358 Y CA -0.830 57.242 58.100 -0.048 0.000 1.067 358 Y CB 1.864 40.258 38.460 -0.111 0.000 1.199 358 Y HN 0.469 nan 8.280 nan 0.000 0.450 359 K N 3.036 123.584 120.400 0.247 0.000 2.263 359 K HA 0.501 4.821 4.320 0.000 0.000 0.272 359 K C -0.673 175.975 176.600 0.080 0.000 1.033 359 K CA -0.339 56.031 56.287 0.138 0.000 0.884 359 K CB 0.733 33.178 32.500 -0.091 0.000 1.107 359 K HN 0.859 nan 8.250 nan 0.000 0.460 360 T N -0.167 114.449 114.554 0.102 0.000 2.942 360 T HA 0.275 4.625 4.350 0.000 0.000 0.289 360 T C 0.294 174.983 174.700 -0.018 0.000 1.044 360 T CA -0.741 61.388 62.100 0.049 0.000 1.023 360 T CB 1.430 70.357 68.868 0.098 0.000 1.123 360 T HN 0.606 nan 8.240 nan 0.000 0.512 361 D N -1.601 118.771 120.400 -0.046 0.000 2.433 361 D HA 0.280 4.920 4.640 0.000 0.000 0.211 361 D C 1.587 177.849 176.300 -0.064 0.000 1.114 361 D CA 0.239 54.224 54.000 -0.026 0.000 0.837 361 D CB -0.382 40.418 40.800 -0.000 0.000 0.984 361 D HN 1.146 nan 8.370 nan 0.000 0.505 362 G N 0.012 108.711 108.800 -0.168 0.000 2.205 362 G HA2 -0.336 3.624 3.960 0.000 0.000 0.261 362 G HA3 -0.336 3.624 3.960 0.000 0.000 0.261 362 G C 0.087 174.592 174.900 -0.658 0.000 0.980 362 G CA 0.375 45.252 45.100 -0.372 0.000 0.632 362 G HN 0.433 nan 8.290 nan 0.000 0.533 363 Y N 0.136 120.216 120.300 -0.366 0.000 2.578 363 Y HA 0.446 4.996 4.550 -0.000 0.000 0.317 363 Y C 1.686 176.967 175.900 -1.032 0.000 0.940 363 Y CA 0.050 57.802 58.100 -0.580 0.000 1.174 363 Y CB 0.897 39.226 38.460 -0.218 0.000 1.198 363 Y HN 0.845 nan 8.280 nan 0.000 0.597 364 G N -0.219 107.712 108.800 -1.450 0.000 2.212 364 G HA2 -0.280 3.680 3.960 0.000 0.000 0.266 364 G HA3 -0.280 3.680 3.960 0.000 0.000 0.266 364 G C 0.648 175.364 174.900 -0.307 0.000 0.978 364 G CA 0.012 44.581 45.100 -0.885 0.000 0.632 364 G HN 0.802 nan 8.290 nan 0.000 0.537 365 G N -0.226 108.432 108.800 -0.237 0.000 2.372 365 G HA2 0.828 4.788 3.960 0.000 0.000 0.283 365 G HA3 0.828 4.788 3.960 0.000 0.000 0.283 365 G C -0.139 174.717 174.900 -0.073 0.000 1.177 365 G CA 0.549 45.584 45.100 -0.108 0.000 0.842 365 G HN 1.752 nan 8.290 nan 0.000 0.503 366 A N 1.143 123.946 122.820 -0.028 0.000 2.582 366 A HA 0.714 5.034 4.320 0.000 0.000 0.297 366 A C -0.500 177.111 177.584 0.044 0.000 1.059 366 A CA -0.230 51.821 52.037 0.023 0.000 0.705 366 A CB 1.618 20.654 19.000 0.059 0.000 1.279 366 A HN 1.446 nan 8.150 nan 0.000 0.404 367 T N 0.605 115.194 114.554 0.057 0.000 2.815 367 T HA 0.631 4.981 4.350 0.000 0.000 0.289 367 T C -0.285 174.477 174.700 0.103 0.000 1.000 367 T CA -0.065 62.069 62.100 0.058 0.000 0.958 367 T CB -0.368 68.509 68.868 0.016 0.000 0.944 367 T HN 1.554 nan 8.240 nan 0.000 0.442 368 C N 3.736 123.099 119.300 0.105 0.000 2.848 368 C HA 0.870 5.330 4.460 0.000 0.000 0.317 368 C C -0.818 174.206 174.990 0.056 0.000 1.260 368 C CA -1.352 57.703 59.018 0.062 0.000 1.656 368 C CB 0.488 28.280 27.740 0.086 0.000 2.174 368 C HN 0.902 nan 8.230 nan 0.000 0.479 369 F N 1.471 121.352 119.950 -0.116 0.000 2.460 369 F HA 0.804 5.331 4.527 -0.000 0.000 0.341 369 F C -0.732 175.054 175.800 -0.023 0.000 1.130 369 F CA -0.813 57.179 58.000 -0.014 0.000 0.962 369 F CB 0.565 39.614 39.000 0.083 0.000 1.171 369 F HN 0.533 nan 8.300 nan 0.000 0.436 370 I N 5.612 125.946 120.570 -0.393 0.000 2.498 370 I HA 0.647 4.817 4.170 0.000 0.000 0.290 370 I C -0.807 175.189 176.117 -0.202 0.000 1.032 370 I CA -0.965 60.235 61.300 -0.167 0.000 1.073 370 I CB 2.026 39.955 38.000 -0.119 0.000 1.251 370 I HN 0.677 nan 8.210 nan 0.000 0.426 371 A N 3.538 126.399 122.820 0.069 0.000 2.311 371 A HA 0.513 4.833 4.320 0.000 0.000 0.306 371 A C 0.769 178.423 177.584 0.118 0.000 1.189 371 A CA -0.438 51.638 52.037 0.064 0.000 0.791 371 A CB 1.135 20.234 19.000 0.165 0.000 1.172 371 A HN 0.836 nan 8.150 nan 0.000 0.481 372 S N 2.254 117.982 115.700 0.046 0.000 2.399 372 S HA 0.100 4.570 4.470 0.000 0.000 0.231 372 S C 1.060 175.730 174.600 0.117 0.000 1.022 372 S CA 1.036 59.282 58.200 0.077 0.000 0.983 372 S CB -0.261 62.948 63.200 0.014 0.000 0.803 372 S HN 1.338 nan 8.310 nan 0.000 0.480 373 G N -0.728 108.086 108.800 0.024 0.000 2.932 373 G HA2 0.541 4.501 3.960 0.000 0.000 0.283 373 G HA3 0.541 4.501 3.960 0.000 0.000 0.283 373 G C 0.671 175.358 174.900 -0.355 0.000 1.336 373 G CA -0.395 44.642 45.100 -0.104 0.000 1.056 373 G HN 0.277 nan 8.290 nan 0.000 0.522 374 G N -1.306 106.999 108.800 -0.825 0.000 2.598 374 G HA2 0.449 4.409 3.960 0.000 0.000 0.215 374 G HA3 0.449 4.409 3.960 0.000 0.000 0.215 374 G C 0.546 175.191 174.900 -0.425 0.000 1.131 374 G CA 1.559 46.033 45.100 -1.044 0.000 0.785 374 G HN 1.237 nan 8.290 nan 0.000 0.539 375 A N -2.279 120.354 122.820 -0.311 0.000 2.609 375 A HA 0.839 5.159 4.320 0.000 0.000 0.291 375 A C 0.345 177.804 177.584 -0.207 0.000 1.096 375 A CA 0.261 52.152 52.037 -0.244 0.000 0.684 375 A CB 0.729 19.601 19.000 -0.213 0.000 1.282 375 A HN 1.873 nan 8.150 nan 0.000 0.412 376 G N -0.684 107.986 108.800 -0.216 0.000 2.548 376 G HA2 0.312 4.272 3.960 0.000 0.000 0.208 376 G HA3 0.312 4.272 3.960 0.000 0.000 0.208 376 G C -0.126 174.658 174.900 -0.194 0.000 1.308 376 G CA -0.138 44.834 45.100 -0.214 0.000 0.924 376 G HN 2.213 nan 8.290 nan 0.000 0.540 377 I N 1.208 121.652 120.570 -0.210 0.000 2.906 377 I HA 0.389 4.559 4.170 0.000 0.000 0.302 377 I C 0.623 176.712 176.117 -0.046 0.000 1.220 377 I CA 1.368 62.584 61.300 -0.141 0.000 1.441 377 I CB 0.257 38.160 38.000 -0.161 0.000 1.336 377 I HN 0.857 nan 8.210 nan 0.000 0.565 378 S N 4.958 120.684 115.700 0.043 0.000 2.618 378 S HA 0.893 5.363 4.470 0.000 0.000 0.277 378 S C -1.071 173.467 174.600 -0.102 0.000 1.138 378 S CA -0.426 57.710 58.200 -0.106 0.000 0.844 378 S CB 1.815 64.876 63.200 -0.232 0.000 1.127 378 S HN 0.883 nan 8.310 nan 0.000 0.474 379 A N 1.438 124.029 122.820 -0.381 0.000 2.330 379 A HA 0.750 5.070 4.320 0.000 0.000 0.313 379 A C -1.293 176.049 177.584 -0.404 0.000 1.124 379 A CA -0.523 51.269 52.037 -0.410 0.000 0.774 379 A CB 0.706 19.457 19.000 -0.416 0.000 1.198 379 A HN 0.622 nan 8.150 nan 0.000 0.465 380 L N 4.098 125.235 121.223 -0.143 0.000 2.255 380 L HA 0.596 4.936 4.340 0.000 0.000 0.289 380 L C -0.833 176.017 176.870 -0.033 0.000 1.046 380 L CA 0.017 54.871 54.840 0.025 0.000 0.816 380 L CB 0.938 43.178 42.059 0.301 0.000 1.197 380 L HN 0.398 nan 8.230 nan 0.000 0.427 381 V N 4.879 124.771 119.914 -0.036 0.000 2.495 381 V HA 0.492 4.612 4.120 0.000 0.000 0.298 381 V C -0.221 175.882 176.094 0.015 0.000 1.031 381 V CA -0.755 61.527 62.300 -0.030 0.000 0.871 381 V CB 1.662 33.462 31.823 -0.038 0.000 0.988 381 V HN 0.605 nan 8.190 nan 0.000 0.432 382 Q N 4.439 124.245 119.800 0.009 0.000 2.314 382 Q HA 0.672 5.012 4.340 0.000 0.000 0.259 382 Q C -1.042 174.963 176.000 0.008 0.000 0.951 382 Q CA -0.468 55.343 55.803 0.013 0.000 0.909 382 Q CB 2.053 30.796 28.738 0.009 0.000 1.236 382 Q HN 0.731 nan 8.270 nan 0.000 0.444 383 L N 0.538 121.768 121.223 0.011 0.000 2.409 383 L HA 0.754 5.094 4.340 0.000 0.000 0.255 383 L C -1.083 175.782 176.870 -0.008 0.000 1.027 383 L CA -0.941 53.902 54.840 0.006 0.000 0.834 383 L CB 2.030 44.098 42.059 0.015 0.000 1.426 383 L HN 0.288 nan 8.230 nan 0.000 0.411 384 Q N 1.187 120.981 119.800 -0.009 0.000 2.295 384 Q HA 0.475 4.815 4.340 0.000 0.000 0.259 384 Q C -0.584 175.418 176.000 0.002 0.000 0.966 384 Q CA 0.120 55.912 55.803 -0.019 0.000 0.763 384 Q CB 1.054 29.780 28.738 -0.019 0.000 1.283 384 Q HN 0.877 nan 8.270 nan 0.000 0.445 385 D N 2.249 122.659 120.400 0.015 0.000 4.230 385 D HA -0.260 4.380 4.640 0.000 0.000 0.138 385 D C 0.173 176.502 176.300 0.048 0.000 0.772 385 D CA 1.937 55.983 54.000 0.076 0.000 1.136 385 D CB -0.811 40.038 40.800 0.082 0.000 0.547 385 D HN 0.791 nan 8.370 nan 0.000 0.537 386 N N 1.038 119.756 118.700 0.030 0.000 2.234 386 N HA 0.092 4.832 4.740 0.000 0.000 0.227 386 N C -0.653 174.861 175.510 0.006 0.000 1.151 386 N CA 0.076 53.134 53.050 0.013 0.000 0.865 386 N CB 0.947 39.437 38.487 0.005 0.000 1.066 386 N HN 0.161 nan 8.380 nan 0.000 0.515 387 S N 0.394 116.098 115.700 0.008 0.000 2.449 387 S HA 0.451 4.921 4.470 0.000 0.000 0.310 387 S C -0.642 173.960 174.600 0.004 0.000 1.096 387 S CA -0.450 57.752 58.200 0.004 0.000 1.095 387 S CB 1.104 64.305 63.200 0.002 0.000 1.007 387 S HN 0.019 nan 8.310 nan 0.000 0.474 388 V N 8.028 127.945 119.914 0.004 0.000 2.372 388 V HA 0.204 4.324 4.120 0.000 0.000 0.261 388 V C 1.197 177.292 176.094 0.002 0.000 1.055 388 V CA -0.090 62.212 62.300 0.004 0.000 0.930 388 V CB 0.500 32.326 31.823 0.006 0.000 1.031 388 V HN 0.916 nan 8.190 nan 0.000 0.479 389 L N 2.392 123.615 121.223 0.000 0.000 2.068 389 L HA 0.188 4.528 4.340 0.000 0.000 0.204 389 L C 0.772 177.642 176.870 0.001 0.000 1.076 389 L CA 1.184 56.024 54.840 -0.000 0.000 0.753 389 L CB -0.004 42.054 42.059 -0.002 0.000 0.910 389 L HN 0.671 nan 8.230 nan 0.000 0.439 390 D N -1.974 118.425 120.400 -0.002 0.000 2.609 390 D HA 0.511 5.151 4.640 0.000 0.000 0.239 390 D C -1.477 174.809 176.300 -0.024 0.000 1.229 390 D CA -0.301 53.697 54.000 -0.004 0.000 0.808 390 D CB 2.573 43.376 40.800 0.004 0.000 1.448 390 D HN -0.260 nan 8.370 nan 0.000 0.433 391 V N 1.917 121.805 119.914 -0.043 0.000 2.668 391 V HA 0.598 4.718 4.120 0.000 0.000 0.304 391 V C -1.302 174.705 176.094 -0.145 0.000 1.071 391 V CA -0.714 61.503 62.300 -0.139 0.000 0.894 391 V CB 1.643 33.353 31.823 -0.187 0.000 1.008 391 V HN 0.570 nan 8.190 nan 0.000 0.425 392 L N 5.418 126.539 121.223 -0.169 0.000 2.406 392 L HA 0.681 5.021 4.340 0.000 0.000 0.272 392 L C -1.276 175.537 176.870 -0.095 0.000 0.980 392 L CA -0.284 54.516 54.840 -0.066 0.000 0.831 392 L CB 1.567 43.668 42.059 0.069 0.000 1.253 392 L HN 0.554 nan 8.230 nan 0.000 0.406 393 Y N 4.541 124.851 120.300 0.017 0.000 2.310 393 Y HA 0.546 5.096 4.550 0.000 0.000 0.326 393 Y C -0.445 175.533 175.900 0.129 0.000 1.151 393 Y CA 0.248 58.432 58.100 0.140 0.000 1.195 393 Y CB 0.930 39.513 38.460 0.204 0.000 1.210 393 Y HN 0.489 nan 8.280 nan 0.000 0.483 394 Y N -0.394 120.184 120.300 0.463 0.000 2.833 394 Y HA 0.641 5.191 4.550 0.000 0.000 0.319 394 Y C -0.194 175.877 175.900 0.284 0.000 1.254 394 Y CA -1.310 57.111 58.100 0.536 0.000 1.138 394 Y CB 1.767 40.641 38.460 0.690 0.000 1.352 394 Y HN 0.411 nan 8.280 nan 0.000 0.546 395 S N 0.454 116.357 115.700 0.338 0.000 2.575 395 S HA 0.562 5.032 4.470 0.000 0.000 0.278 395 S C -1.795 172.633 174.600 -0.288 0.000 1.139 395 S CA -0.649 57.517 58.200 -0.057 0.000 0.954 395 S CB 0.376 63.444 63.200 -0.220 0.000 1.054 395 S HN 0.552 nan 8.310 nan 0.000 0.483 396 L N 5.452 126.441 121.223 -0.390 0.000 2.278 396 L HA 0.410 4.750 4.340 0.000 0.000 0.287 396 L C -2.170 174.414 176.870 -0.477 0.000 1.072 396 L CA -2.091 52.342 54.840 -0.679 0.000 0.819 396 L CB 1.156 42.927 42.059 -0.480 0.000 1.176 396 L HN 0.477 nan 8.230 nan 0.000 0.435 397 P HA -0.021 nan 4.420 nan 0.000 0.265 397 P C 0.805 177.986 177.300 -0.200 0.000 1.187 397 P CA 0.040 62.996 63.100 -0.239 0.000 0.766 397 P CB 0.697 32.316 31.700 -0.135 0.000 0.820 398 L N 2.077 123.220 121.223 -0.134 0.000 2.131 398 L HA -0.184 4.156 4.340 0.000 0.000 0.210 398 L C 2.083 178.903 176.870 -0.083 0.000 1.092 398 L CA 1.821 56.594 54.840 -0.112 0.000 0.759 398 L CB -0.760 41.249 42.059 -0.084 0.000 0.903 398 L HN 0.444 nan 8.230 nan 0.000 0.435 399 S N -0.613 115.051 115.700 -0.060 0.000 2.584 399 S HA -0.072 4.398 4.470 0.000 0.000 0.240 399 S C 1.506 176.089 174.600 -0.029 0.000 0.975 399 S CA 0.626 58.809 58.200 -0.028 0.000 0.949 399 S CB -0.488 62.712 63.200 0.001 0.000 0.761 399 S HN 0.454 nan 8.310 nan 0.000 0.536 400 L N 0.342 121.526 121.223 -0.066 0.000 2.585 400 L HA 0.322 4.662 4.340 0.000 0.000 0.226 400 L C 1.861 178.709 176.870 -0.038 0.000 1.113 400 L CA 0.202 55.008 54.840 -0.057 0.000 0.876 400 L CB -0.775 41.209 42.059 -0.125 0.000 1.072 400 L HN 0.513 nan 8.230 nan 0.000 0.468 401 G N 0.863 109.635 108.800 -0.047 0.000 2.337 401 G HA2 -0.302 3.658 3.960 0.000 0.000 0.290 401 G HA3 -0.302 3.658 3.960 0.000 0.000 0.290 401 G C 1.055 175.950 174.900 -0.008 0.000 1.003 401 G CA 0.534 45.618 45.100 -0.028 0.000 0.825 401 G HN 0.667 nan 8.290 nan 0.000 0.509 402 G N -1.534 107.242 108.800 -0.039 0.000 2.225 402 G HA2 -0.028 3.932 3.960 0.000 0.000 0.267 402 G HA3 -0.028 3.932 3.960 0.000 0.000 0.267 402 G C 0.490 175.506 174.900 0.194 0.000 1.024 402 G CA 1.118 46.241 45.100 0.039 0.000 0.784 402 G HN 2.083 nan 8.290 nan 0.000 0.507 403 S N -0.457 115.298 115.700 0.090 0.000 2.422 403 S HA 0.438 4.908 4.470 0.000 0.000 0.283 403 S C 1.741 176.399 174.600 0.096 0.000 1.163 403 S CA 0.544 58.801 58.200 0.095 0.000 1.054 403 S CB 0.945 64.180 63.200 0.059 0.000 0.967 403 S HN 0.585 nan 8.310 nan 0.000 0.499 404 K N 6.081 126.561 120.400 0.133 0.000 2.015 404 K HA -0.154 4.166 4.320 0.000 0.000 0.216 404 K C 2.031 178.710 176.600 0.131 0.000 1.052 404 K CA 2.477 58.866 56.287 0.171 0.000 0.937 404 K CB -1.054 31.524 32.500 0.131 0.000 0.719 404 K HN 0.704 nan 8.250 nan 0.000 0.446 405 A N 0.411 123.294 122.820 0.104 0.000 1.892 405 A HA -0.117 4.204 4.320 0.000 0.000 0.218 405 A C 2.448 180.101 177.584 0.115 0.000 1.188 405 A CA 2.678 54.782 52.037 0.112 0.000 0.631 405 A CB -1.311 17.752 19.000 0.104 0.000 0.822 405 A HN 0.538 nan 8.150 nan 0.000 0.447 406 A N -0.239 122.631 122.820 0.084 0.000 1.873 406 A HA -0.043 4.277 4.320 0.000 0.000 0.215 406 A C 2.143 179.767 177.584 0.065 0.000 1.186 406 A CA 1.459 53.542 52.037 0.078 0.000 0.616 406 A CB -0.633 18.397 19.000 0.051 0.000 0.823 406 A HN 0.499 nan 8.150 nan 0.000 0.442 407 I N 0.011 120.566 120.570 -0.025 0.000 2.163 407 I HA -0.287 3.883 4.170 0.000 0.000 0.243 407 I C 1.976 178.028 176.117 -0.108 0.000 1.085 407 I CA 1.621 62.809 61.300 -0.187 0.000 1.347 407 I CB -0.619 37.061 38.000 -0.534 0.000 1.044 407 I HN 0.248 nan 8.210 nan 0.000 0.408 408 D N 0.762 121.165 120.400 0.006 0.000 2.133 408 D HA -0.199 4.441 4.640 0.000 0.000 0.192 408 D C 2.158 178.558 176.300 0.168 0.000 1.001 408 D CA 1.259 55.298 54.000 0.064 0.000 0.844 408 D CB -0.246 40.544 40.800 -0.016 0.000 0.944 408 D HN 0.333 nan 8.370 nan 0.000 0.447 409 E N -0.657 119.670 120.200 0.211 0.000 2.106 409 E HA -0.139 4.211 4.350 0.000 0.000 0.192 409 E C 2.071 178.738 176.600 0.111 0.000 0.984 409 E CA 0.338 56.861 56.400 0.206 0.000 0.806 409 E CB -0.467 29.336 29.700 0.171 0.000 0.750 409 E HN 0.488 nan 8.360 nan 0.000 0.458 410 W N 1.390 122.648 121.300 -0.071 0.000 2.378 410 W HA -0.189 4.471 4.660 -0.000 0.000 0.313 410 W C 2.163 178.556 176.519 -0.211 0.000 1.197 410 W CA 1.405 58.676 57.345 -0.124 0.000 1.304 410 W CB -0.243 29.120 29.460 -0.162 0.000 1.148 410 W HN -0.188 nan 8.180 nan 0.000 0.494 411 V N 1.237 121.161 119.914 0.018 0.000 2.407 411 V HA -0.312 3.808 4.120 0.000 0.000 0.248 411 V C 2.421 178.393 176.094 -0.204 0.000 1.055 411 V CA 1.986 64.113 62.300 -0.289 0.000 1.049 411 V CB -1.647 29.896 31.823 -0.467 0.000 0.662 411 V HN 0.348 nan 8.190 nan 0.000 0.455 412 A N 0.587 123.386 122.820 -0.036 0.000 1.877 412 A HA -0.224 4.096 4.320 0.000 0.000 0.216 412 A C 2.053 179.588 177.584 -0.081 0.000 1.186 412 A CA 2.065 54.130 52.037 0.046 0.000 0.620 412 A CB -0.617 18.497 19.000 0.189 0.000 0.822 412 A HN 0.600 nan 8.150 nan 0.000 0.443 413 N N 0.068 118.662 118.700 -0.178 0.000 2.331 413 N HA -0.082 4.658 4.740 0.000 0.000 0.180 413 N C 0.917 176.227 175.510 -0.333 0.000 1.019 413 N CA 1.471 54.380 53.050 -0.234 0.000 0.881 413 N CB -0.416 37.919 38.487 -0.253 0.000 0.972 413 N HN 0.605 nan 8.380 nan 0.000 0.435 414 N N -1.022 117.350 118.700 -0.546 0.000 2.368 414 N HA 0.118 4.858 4.740 0.000 0.000 0.178 414 N C 0.569 175.891 175.510 -0.313 0.000 1.076 414 N CA 0.245 52.971 53.050 -0.541 0.000 0.889 414 N CB 0.494 38.298 38.487 -1.139 0.000 1.040 414 N HN 0.131 nan 8.380 nan 0.000 0.463 415 C N -1.071 118.055 119.300 -0.290 0.000 3.642 415 C HA 0.524 4.984 4.460 0.000 0.000 0.305 415 C C 1.396 176.375 174.990 -0.018 0.000 1.492 415 C CA -0.357 58.572 59.018 -0.149 0.000 1.809 415 C CB -0.345 27.273 27.740 -0.204 0.000 2.639 415 C HN 0.513 nan 8.230 nan 0.000 0.672 416 G N 1.410 110.206 108.800 -0.006 0.000 2.225 416 G HA2 -0.230 3.730 3.960 0.000 0.000 0.267 416 G HA3 -0.230 3.730 3.960 0.000 0.000 0.267 416 G C -0.437 174.597 174.900 0.223 0.000 1.024 416 G CA 0.691 45.847 45.100 0.093 0.000 0.784 416 G HN 0.547 nan 8.290 nan 0.000 0.507 417 L N -0.361 120.981 121.223 0.198 0.000 2.362 417 L HA 0.956 5.296 4.340 0.000 0.000 0.275 417 L C -0.938 176.120 176.870 0.314 0.000 0.998 417 L CA -2.060 52.976 54.840 0.327 0.000 0.820 417 L CB 1.531 43.718 42.059 0.214 0.000 1.270 417 L HN 0.197 nan 8.230 nan 0.000 0.415 418 F N 6.546 126.598 119.950 0.169 0.000 2.596 418 F HA 0.616 5.143 4.527 -0.000 0.000 0.311 418 F C -2.323 173.436 175.800 -0.069 0.000 1.116 418 F CA -1.525 56.463 58.000 -0.019 0.000 0.957 418 F CB 2.521 41.427 39.000 -0.158 0.000 1.250 418 F HN 0.459 nan 8.300 nan 0.000 0.444 419 P HA 0.011 nan 4.420 nan 0.000 0.249 419 P C 0.552 177.774 177.300 -0.129 0.000 1.737 419 P CA 0.049 62.979 63.100 -0.282 0.000 1.128 419 P CB 0.188 31.671 31.700 -0.363 0.000 1.942 420 M N 0.612 120.119 119.600 -0.156 0.000 2.446 420 M HA -0.074 4.406 4.480 0.000 0.000 0.263 420 M C 1.386 177.708 176.300 0.037 0.000 1.066 420 M CA 1.293 56.492 55.300 -0.169 0.000 1.087 420 M CB -1.371 30.796 32.600 -0.721 0.000 1.406 420 M HN 0.135 nan 8.290 nan 0.000 0.459 421 S N -0.031 115.679 115.700 0.017 0.000 2.607 421 S HA 0.115 4.585 4.470 0.000 0.000 0.224 421 S C 1.638 176.298 174.600 0.101 0.000 0.969 421 S CA 0.679 58.882 58.200 0.006 0.000 0.927 421 S CB -0.229 62.903 63.200 -0.113 0.000 0.772 421 S HN 0.659 nan 8.310 nan 0.000 0.533 422 G N 0.353 109.215 108.800 0.104 0.000 3.690 422 G HA2 0.410 4.370 3.960 0.000 0.000 0.283 422 G HA3 0.410 4.370 3.960 0.000 0.000 0.283 422 G C 0.923 175.875 174.900 0.087 0.000 1.057 422 G CA 0.126 45.284 45.100 0.098 0.000 0.821 422 G HN 0.453 nan 8.290 nan 0.000 0.526 423 G N 0.507 109.348 108.800 0.070 0.000 2.453 423 G HA2 0.107 4.067 3.960 0.000 0.000 0.215 423 G HA3 0.107 4.067 3.960 0.000 0.000 0.215 423 G C 0.718 175.558 174.900 -0.100 0.000 1.147 423 G CA -0.007 45.075 45.100 -0.030 0.000 0.802 423 G HN 0.367 nan 8.290 nan 0.000 0.535 424 L N 1.235 122.375 121.223 -0.139 0.000 2.485 424 L HA 0.462 4.802 4.340 0.000 0.000 0.275 424 L C -0.581 176.157 176.870 -0.221 0.000 1.207 424 L CA -0.127 54.527 54.840 -0.309 0.000 0.855 424 L CB 1.109 42.863 42.059 -0.509 0.000 1.114 424 L HN 0.183 nan 8.230 nan 0.000 0.485 425 D N 2.006 122.238 120.400 -0.280 0.000 2.654 425 D HA 0.432 5.072 4.640 0.000 0.000 0.231 425 D C -1.779 174.438 176.300 -0.137 0.000 1.239 425 D CA -0.689 53.255 54.000 -0.092 0.000 0.790 425 D CB 1.271 42.056 40.800 -0.025 0.000 1.480 425 D HN 0.367 nan 8.370 nan 0.000 0.442 426 K N 1.406 121.803 120.400 -0.006 0.000 2.413 426 K HA 0.627 4.947 4.320 0.000 0.000 0.257 426 K C -0.271 176.317 176.600 -0.020 0.000 0.946 426 K CA -0.216 56.053 56.287 -0.030 0.000 0.823 426 K CB 1.192 33.714 32.500 0.037 0.000 1.109 426 K HN 0.555 nan 8.250 nan 0.000 0.427 427 T N -0.768 113.763 114.554 -0.037 0.000 2.312 427 T HA 0.097 4.447 4.350 0.000 0.000 0.175 427 T C 1.380 176.059 174.700 -0.033 0.000 0.727 427 T CA 0.713 62.799 62.100 -0.024 0.000 1.333 427 T CB -0.598 68.258 68.868 -0.019 0.000 2.928 427 T HN 0.453 nan 8.240 nan 0.000 0.403 428 T N -0.123 114.411 114.554 -0.034 0.000 2.951 428 T HA 0.344 4.694 4.350 0.000 0.000 0.268 428 T C 0.671 175.343 174.700 -0.047 0.000 1.073 428 T CA 0.319 62.398 62.100 -0.035 0.000 1.134 428 T CB -0.560 68.290 68.868 -0.030 0.000 0.884 428 T HN 0.425 nan 8.240 nan 0.000 0.479 429 L N -0.524 120.663 121.223 -0.061 0.000 2.600 429 L HA 0.511 4.851 4.340 0.000 0.000 0.257 429 L C -0.841 175.951 176.870 -0.131 0.000 1.048 429 L CA -1.429 53.359 54.840 -0.086 0.000 0.869 429 L CB 2.177 44.186 42.059 -0.084 0.000 1.482 429 L HN -0.009 nan 8.230 nan 0.000 0.408 430 L N 1.725 122.822 121.223 -0.210 0.000 2.416 430 L HA 0.270 4.610 4.340 0.000 0.000 0.272 430 L C -0.178 176.520 176.870 -0.287 0.000 1.161 430 L CA 0.304 54.949 54.840 -0.325 0.000 0.845 430 L CB 0.403 42.144 42.059 -0.529 0.000 1.119 430 L HN 0.628 nan 8.230 nan 0.000 0.464 431 E N 4.450 124.491 120.200 -0.266 0.000 2.392 431 E HA 0.707 5.057 4.350 0.000 0.000 0.279 431 E C -1.105 175.379 176.600 -0.193 0.000 0.964 431 E CA -0.892 55.400 56.400 -0.179 0.000 0.777 431 E CB 3.018 32.656 29.700 -0.104 0.000 1.249 431 E HN 0.512 nan 8.360 nan 0.000 0.449 432 I N 1.193 121.683 120.570 -0.135 0.000 2.731 432 I HA 0.322 4.492 4.170 0.000 0.000 0.289 432 I C -3.002 173.072 176.117 -0.072 0.000 1.399 432 I CA -2.220 58.973 61.300 -0.178 0.000 1.048 432 I CB 2.667 40.445 38.000 -0.369 0.000 1.345 432 I HN 0.385 nan 8.210 nan 0.000 0.425 433 P HA 0.186 nan 4.420 nan 0.000 0.270 433 P C 0.109 177.345 177.300 -0.106 0.000 1.223 433 P CA -0.167 62.880 63.100 -0.087 0.000 0.785 433 P CB 0.607 32.132 31.700 -0.292 0.000 0.923 434 R N 2.636 123.149 120.500 0.020 0.000 2.094 434 R HA -0.230 4.110 4.340 0.000 0.000 0.239 434 R C 2.175 178.330 176.300 -0.242 0.000 1.137 434 R CA 1.712 57.791 56.100 -0.035 0.000 0.943 434 R CB -0.389 29.986 30.300 0.125 0.000 0.850 434 R HN 0.363 nan 8.270 nan 0.000 0.433 435 R N 0.410 120.729 120.500 -0.301 0.000 2.133 435 R HA -0.268 4.072 4.340 0.000 0.000 0.245 435 R C 2.112 178.210 176.300 -0.337 0.000 1.137 435 R CA 2.584 58.465 56.100 -0.365 0.000 0.947 435 R CB -0.268 29.702 30.300 -0.549 0.000 0.865 435 R HN 0.373 nan 8.270 nan 0.000 0.437 436 Q N 0.198 119.803 119.800 -0.324 0.000 2.083 436 Q HA -0.094 4.246 4.340 0.000 0.000 0.198 436 Q C 1.963 177.802 176.000 -0.269 0.000 0.969 436 Q CA 1.193 56.856 55.803 -0.232 0.000 0.838 436 Q CB -0.287 28.350 28.738 -0.168 0.000 0.900 436 Q HN 0.276 nan 8.270 nan 0.000 0.436 437 L N 1.211 122.154 121.223 -0.467 0.000 1.989 437 L HA -0.209 4.131 4.340 0.000 0.000 0.211 437 L C 1.683 178.406 176.870 -0.244 0.000 1.071 437 L CA 1.989 56.492 54.840 -0.562 0.000 0.749 437 L CB -0.486 41.167 42.059 -0.676 0.000 0.890 437 L HN 0.205 nan 8.230 nan 0.000 0.431 438 E N -0.046 120.000 120.200 -0.256 0.000 2.107 438 E HA 0.034 4.384 4.350 0.000 0.000 0.191 438 E C 1.057 177.638 176.600 -0.032 0.000 0.982 438 E CA 0.711 57.024 56.400 -0.144 0.000 0.809 438 E CB -0.233 29.367 29.700 -0.167 0.000 0.756 438 E HN 0.579 nan 8.360 nan 0.000 0.459 439 A N 1.014 123.791 122.820 -0.072 0.000 2.610 439 A HA -0.201 4.119 4.320 0.000 0.000 0.299 439 A C 0.940 178.576 177.584 0.087 0.000 1.487 439 A CA 1.107 53.113 52.037 -0.052 0.000 0.743 439 A CB -2.389 16.667 19.000 0.093 0.000 1.070 439 A HN 0.575 nan 8.150 nan 0.000 0.439 440 I N -4.213 116.374 120.570 0.029 0.000 4.706 440 I HA 0.348 4.518 4.170 0.000 0.000 0.321 440 I C 0.368 176.544 176.117 0.098 0.000 1.249 440 I CA 0.429 61.803 61.300 0.124 0.000 1.321 440 I CB 0.364 38.406 38.000 0.069 0.000 1.342 440 I HN 0.333 nan 8.210 nan 0.000 0.463 441 N N 3.581 122.269 118.700 -0.020 0.000 2.524 441 N HA 0.386 5.126 4.740 0.000 0.000 0.261 441 N C -1.814 173.612 175.510 -0.139 0.000 0.998 441 N CA -2.458 50.570 53.050 -0.037 0.000 0.915 441 N CB 1.749 40.202 38.487 -0.055 0.000 1.187 441 N HN -0.038 nan 8.380 nan 0.000 0.507 442 P HA -0.156 nan 4.420 nan 0.000 0.220 442 P C -0.452 176.717 177.300 -0.219 0.000 1.148 442 P CA 1.151 64.171 63.100 -0.134 0.000 0.803 442 P CB 0.474 32.242 31.700 0.115 0.000 0.782 443 Q N 0.409 120.125 119.800 -0.141 0.000 2.306 443 Q HA 0.211 4.551 4.340 0.000 0.000 0.241 443 Q C 0.253 176.149 176.000 -0.172 0.000 0.948 443 Q CA -0.698 55.026 55.803 -0.131 0.000 0.886 443 Q CB 0.606 29.302 28.738 -0.069 0.000 1.227 443 Q HN 0.047 nan 8.270 nan 0.000 0.457 444 D N -0.288 120.044 120.400 -0.114 0.000 2.339 444 D HA 0.469 5.109 4.640 0.000 0.000 0.245 444 D C -0.343 175.944 176.300 -0.021 0.000 1.115 444 D CA 0.395 54.366 54.000 -0.048 0.000 0.917 444 D CB 1.122 41.959 40.800 0.060 0.000 1.192 444 D HN 0.662 nan 8.370 nan 0.000 0.428 445 G N 1.462 110.268 108.800 0.010 0.000 2.430 445 G HA2 0.300 4.260 3.960 0.000 0.000 0.300 445 G HA3 0.300 4.260 3.960 0.000 0.000 0.300 445 G C -2.939 171.979 174.900 0.030 0.000 1.330 445 G CA -0.883 44.222 45.100 0.009 0.000 0.813 445 G HN 0.421 nan 8.290 nan 0.000 0.487 446 P HA 0.264 nan 4.420 nan 0.000 0.266 446 P C 1.135 178.457 177.300 0.036 0.000 1.195 446 P CA 1.638 64.758 63.100 0.033 0.000 0.768 446 P CB 0.966 32.680 31.700 0.023 0.000 0.838 447 G N 2.559 111.395 108.800 0.061 0.000 2.228 447 G HA2 -0.364 3.596 3.960 0.000 0.000 0.270 447 G HA3 -0.364 3.596 3.960 0.000 0.000 0.270 447 G C 1.117 176.045 174.900 0.047 0.000 0.976 447 G CA 0.801 45.942 45.100 0.069 0.000 0.636 447 G HN 0.537 nan 8.290 nan 0.000 0.542 448 Q N -0.859 118.952 119.800 0.019 0.000 2.291 448 Q HA 0.120 4.460 4.340 0.000 0.000 0.205 448 Q C 1.559 177.458 176.000 -0.168 0.000 0.970 448 Q CA 1.397 57.151 55.803 -0.083 0.000 0.876 448 Q CB -0.243 28.433 28.738 -0.103 0.000 0.935 448 Q HN 0.738 nan 8.270 nan 0.000 0.455 449 Y N 0.170 120.463 120.300 -0.012 0.000 2.607 449 Y HA 0.189 4.739 4.550 0.000 0.000 0.266 449 Y C -0.419 175.503 175.900 0.037 0.000 1.178 449 Y CA -0.786 57.314 58.100 -0.001 0.000 1.226 449 Y CB 0.628 39.079 38.460 -0.015 0.000 1.144 449 Y HN -0.051 nan 8.280 nan 0.000 0.528 450 D N 1.137 121.631 120.400 0.157 0.000 2.424 450 D HA 0.067 4.707 4.640 0.000 0.000 0.244 450 D C -0.560 175.824 176.300 0.140 0.000 1.134 450 D CA 0.173 54.279 54.000 0.177 0.000 0.881 450 D CB 1.484 42.461 40.800 0.295 0.000 1.191 450 D HN 0.041 nan 8.370 nan 0.000 0.445 451 L N 3.397 124.659 121.223 0.065 0.000 2.264 451 L HA 0.325 4.665 4.340 0.000 0.000 0.289 451 L C -1.080 175.764 176.870 -0.044 0.000 1.044 451 L CA -0.342 54.527 54.840 0.048 0.000 0.807 451 L CB 0.313 42.381 42.059 0.015 0.000 1.192 451 L HN 0.132 nan 8.230 nan 0.000 0.425 452 F N 6.152 126.112 119.950 0.016 0.000 2.391 452 F HA 0.459 4.986 4.527 -0.000 0.000 0.359 452 F C 0.195 175.952 175.800 -0.072 0.000 1.122 452 F CA -0.272 57.734 58.000 0.010 0.000 1.120 452 F CB 0.666 39.632 39.000 -0.057 0.000 1.142 452 F HN 0.250 nan 8.300 nan 0.000 0.483 453 I N 4.949 125.543 120.570 0.039 0.000 2.354 453 I HA 0.262 4.432 4.170 0.000 0.000 0.292 453 I C -0.608 175.479 176.117 -0.049 0.000 0.989 453 I CA -0.600 60.676 61.300 -0.040 0.000 1.188 453 I CB 1.220 39.188 38.000 -0.053 0.000 1.342 453 I HN 0.294 nan 8.210 nan 0.000 0.457 454 L N 5.028 126.143 121.223 -0.179 0.000 2.260 454 L HA 0.325 4.665 4.340 0.000 0.000 0.289 454 L C 0.018 176.851 176.870 -0.061 0.000 1.057 454 L CA -0.402 54.275 54.840 -0.273 0.000 0.811 454 L CB 0.441 41.911 42.059 -0.983 0.000 1.184 454 L HN 0.557 nan 8.230 nan 0.000 0.429 455 D N 3.180 123.678 120.400 0.165 0.000 2.362 455 D HA -0.006 4.634 4.640 0.000 0.000 0.242 455 D C 0.334 176.817 176.300 0.305 0.000 1.132 455 D CA 0.363 54.465 54.000 0.169 0.000 0.907 455 D CB 0.785 41.666 40.800 0.134 0.000 1.195 455 D HN 0.554 nan 8.370 nan 0.000 0.429 456 D N 1.034 121.536 120.400 0.171 0.000 2.746 456 D HA -0.154 4.486 4.640 0.000 0.000 0.236 456 D C -0.110 176.334 176.300 0.240 0.000 1.129 456 D CA 1.062 55.161 54.000 0.165 0.000 0.691 456 D CB -1.510 39.370 40.800 0.134 0.000 1.077 456 D HN 0.346 nan 8.370 nan 0.000 0.432 457 S N -2.668 113.090 115.700 0.096 0.000 2.937 457 S HA 0.379 4.849 4.470 0.000 0.000 0.252 457 S C 1.688 176.193 174.600 -0.159 0.000 1.022 457 S CA 0.226 58.396 58.200 -0.050 0.000 1.079 457 S CB 1.030 64.160 63.200 -0.117 0.000 1.035 457 S HN 0.260 nan 8.310 nan 0.000 0.594 458 G N 1.727 110.459 108.800 -0.113 0.000 2.471 458 G HA2 0.153 4.113 3.960 0.000 0.000 0.219 458 G HA3 0.153 4.113 3.960 0.000 0.000 0.219 458 G C 1.432 176.264 174.900 -0.114 0.000 1.125 458 G CA 0.573 45.619 45.100 -0.091 0.000 0.775 458 G HN 0.729 nan 8.290 nan 0.000 0.548 459 A N -0.043 122.668 122.820 -0.183 0.000 2.015 459 A HA 0.193 4.513 4.320 0.000 0.000 0.219 459 A C 0.962 178.477 177.584 -0.116 0.000 1.163 459 A CA 0.037 52.019 52.037 -0.091 0.000 0.646 459 A CB -0.458 18.546 19.000 0.007 0.000 0.806 459 A HN 0.424 nan 8.150 nan 0.000 0.448 460 Y N -0.351 119.821 120.300 -0.214 0.000 2.550 460 Y HA 0.256 4.806 4.550 -0.000 0.000 0.343 460 Y C 1.115 176.795 175.900 -0.367 0.000 1.245 460 Y CA -0.373 57.438 58.100 -0.483 0.000 1.462 460 Y CB 0.457 38.686 38.460 -0.385 0.000 1.340 460 Y HN 0.287 nan 8.280 nan 0.000 0.604 461 A N 1.244 123.865 122.820 -0.331 0.000 2.388 461 A HA 0.195 4.515 4.320 0.000 0.000 0.257 461 A C 1.221 178.504 177.584 -0.502 0.000 1.095 461 A CA -0.050 51.639 52.037 -0.580 0.000 0.791 461 A CB 0.236 18.485 19.000 -1.251 0.000 1.029 461 A HN 0.915 nan 8.150 nan 0.000 0.489 462 S N 1.562 117.043 115.700 -0.366 0.000 2.447 462 S HA -0.154 4.316 4.470 0.000 0.000 0.233 462 S C 1.088 175.634 174.600 -0.090 0.000 1.006 462 S CA 1.565 59.674 58.200 -0.152 0.000 0.957 462 S CB -0.695 62.478 63.200 -0.046 0.000 0.773 462 S HN 1.152 nan 8.310 nan 0.000 0.507 463 F N 1.666 121.619 119.950 0.005 0.000 2.804 463 F HA 0.538 5.065 4.527 -0.000 0.000 0.303 463 F C 0.522 176.283 175.800 -0.065 0.000 1.154 463 F CA -1.326 56.673 58.000 -0.002 0.000 1.401 463 F CB -1.344 37.664 39.000 0.013 0.000 1.106 463 F HN -0.082 nan 8.300 nan 0.000 0.568 464 S N 0.696 116.305 115.700 -0.152 0.000 2.568 464 S HA 0.257 4.727 4.470 0.000 0.000 0.282 464 S C 0.259 174.631 174.600 -0.381 0.000 1.338 464 S CA -0.345 57.661 58.200 -0.322 0.000 1.045 464 S CB 0.822 63.734 63.200 -0.480 0.000 0.873 464 S HN 0.441 nan 8.310 nan 0.000 0.516 465 S N 1.056 116.331 115.700 -0.709 0.000 2.513 465 S HA 0.801 5.271 4.470 0.000 0.000 0.299 465 S C -1.500 172.561 174.600 -0.899 0.000 1.087 465 S CA -0.643 57.157 58.200 -0.667 0.000 1.012 465 S CB 0.241 62.806 63.200 -1.057 0.000 1.044 465 S HN 0.446 nan 8.310 nan 0.000 0.485 466 F N 2.586 122.387 119.950 -0.248 0.000 2.576 466 F HA 0.641 5.168 4.527 -0.000 0.000 0.313 466 F C -0.189 175.558 175.800 -0.088 0.000 1.078 466 F CA -0.796 57.096 58.000 -0.180 0.000 0.921 466 F CB 1.718 40.634 39.000 -0.140 0.000 1.232 466 F HN 0.430 nan 8.300 nan 0.000 0.459 467 I N 1.714 122.381 120.570 0.162 0.000 2.468 467 I HA 0.687 4.857 4.170 0.000 0.000 0.285 467 I C -0.488 175.737 176.117 0.181 0.000 1.039 467 I CA -0.098 61.287 61.300 0.143 0.000 1.074 467 I CB 1.056 39.152 38.000 0.159 0.000 1.228 467 I HN 0.680 nan 8.210 nan 0.000 0.436 468 G N 5.493 114.287 108.800 -0.010 0.000 2.434 468 G HA2 0.522 4.482 3.960 0.000 0.000 0.330 468 G HA3 0.522 4.482 3.960 0.000 0.000 0.330 468 G C -1.874 172.656 174.900 -0.616 0.000 1.155 468 G CA -0.265 44.670 45.100 -0.274 0.000 0.917 468 G HN 0.515 nan 8.290 nan 0.000 0.493 469 Y N 1.377 121.426 120.300 -0.419 0.000 2.426 469 Y HA 0.339 4.889 4.550 0.000 0.000 0.325 469 Y C -2.024 173.773 175.900 -0.172 0.000 0.989 469 Y CA -2.416 55.590 58.100 -0.157 0.000 1.284 469 Y CB 2.617 41.133 38.460 0.093 0.000 1.104 469 Y HN 0.318 nan 8.280 nan 0.000 0.481 470 P HA 0.180 nan 4.420 nan 0.000 0.279 470 P C -0.874 176.579 177.300 0.255 0.000 1.318 470 P CA -0.032 63.148 63.100 0.134 0.000 0.819 470 P CB 0.923 32.758 31.700 0.225 0.000 0.927 471 E N 2.476 122.853 120.200 0.294 0.000 2.290 471 E HA 0.516 4.866 4.350 0.000 0.000 0.274 471 E C 0.010 176.778 176.600 0.281 0.000 0.889 471 E CA -0.751 55.829 56.400 0.299 0.000 0.760 471 E CB 2.024 31.948 29.700 0.372 0.000 1.206 471 E HN 0.491 nan 8.360 nan 0.000 0.419 472 A N 2.222 125.157 122.820 0.191 0.000 5.483 472 A HA -0.334 3.986 4.320 0.000 0.000 0.309 472 A C 1.471 179.096 177.584 0.069 0.000 1.898 472 A CA 1.307 53.420 52.037 0.126 0.000 0.716 472 A CB -1.686 17.402 19.000 0.147 0.000 1.309 472 A HN 1.034 nan 8.150 nan 0.000 0.380 473 A N -2.145 120.634 122.820 -0.069 0.000 2.206 473 A HA 0.440 4.760 4.320 0.000 0.000 0.211 473 A C 0.702 178.155 177.584 -0.218 0.000 1.158 473 A CA 1.598 53.494 52.037 -0.234 0.000 0.761 473 A CB -0.369 18.358 19.000 -0.455 0.000 0.801 473 A HN 0.943 nan 8.150 nan 0.000 0.473 474 Y N -3.100 117.344 120.300 0.240 0.000 2.549 474 Y HA 0.507 5.057 4.550 0.000 0.000 0.339 474 Y C -0.516 175.514 175.900 0.218 0.000 1.053 474 Y CA -1.208 57.048 58.100 0.260 0.000 1.105 474 Y CB 1.153 39.805 38.460 0.320 0.000 1.258 474 Y HN 0.116 nan 8.280 nan 0.000 0.478 475 Y N 1.850 122.308 120.300 0.264 0.000 2.575 475 Y HA 0.583 5.133 4.550 -0.000 0.000 0.326 475 Y C -1.300 174.614 175.900 0.023 0.000 0.979 475 Y CA -0.968 57.205 58.100 0.121 0.000 1.286 475 Y CB 0.567 39.046 38.460 0.031 0.000 1.093 475 Y HN 0.375 nan 8.280 nan 0.000 0.501 476 V N 6.127 125.922 119.914 -0.199 0.000 2.348 476 V HA 0.697 4.817 4.120 0.000 0.000 0.270 476 V C 0.105 176.113 176.094 -0.144 0.000 1.037 476 V CA -0.370 61.664 62.300 -0.443 0.000 0.872 476 V CB 0.494 31.694 31.823 -1.039 0.000 1.002 476 V HN 0.854 nan 8.190 nan 0.000 0.464 477 A N 3.999 126.741 122.820 -0.130 0.000 2.342 477 A HA 0.895 5.215 4.320 0.000 0.000 0.323 477 A C 0.245 177.636 177.584 -0.321 0.000 1.125 477 A CA -0.261 51.773 52.037 -0.005 0.000 0.785 477 A CB 1.568 20.663 19.000 0.159 0.000 1.221 477 A HN 0.954 nan 8.150 nan 0.000 0.463 478 G N -0.146 108.286 108.800 -0.614 0.000 2.415 478 G HA2 0.700 4.660 3.960 0.000 0.000 0.327 478 G HA3 0.700 4.660 3.960 0.000 0.000 0.327 478 G C 0.179 174.738 174.900 -0.568 0.000 1.182 478 G CA 0.030 44.466 45.100 -1.107 0.000 0.924 478 G HN 2.346 nan 8.290 nan 0.000 0.470 479 A N 0.155 122.634 122.820 -0.569 0.000 5.027 479 A HA 0.385 4.705 4.320 0.000 0.000 0.136 479 A C 0.342 177.366 177.584 -0.934 0.000 1.209 479 A CA 0.117 51.742 52.037 -0.687 0.000 1.106 479 A CB -1.330 17.221 19.000 -0.749 0.000 0.681 479 A HN 2.446 nan 8.150 nan 0.000 0.534 480 A N 0.838 123.297 122.820 -0.602 0.000 2.316 480 A HA 0.716 5.036 4.320 0.000 0.000 0.311 480 A C 0.397 177.622 177.584 -0.597 0.000 1.339 480 A CA 0.723 52.342 52.037 -0.696 0.000 0.960 480 A CB 0.111 18.475 19.000 -1.060 0.000 1.152 480 A HN 1.503 nan 8.150 nan 0.000 0.547 481 T N 1.698 115.950 114.554 -0.504 0.000 2.952 481 T HA 0.736 5.086 4.350 0.000 0.000 0.286 481 T C -0.694 173.802 174.700 -0.341 0.000 1.024 481 T CA -0.285 61.649 62.100 -0.276 0.000 1.029 481 T CB 0.214 69.029 68.868 -0.089 0.000 1.094 481 T HN 0.314 nan 8.240 nan 0.000 0.515 482 F N 2.072 122.025 119.950 0.005 0.000 2.523 482 F HA 0.483 5.010 4.527 0.000 0.000 0.329 482 F C 1.211 177.046 175.800 0.058 0.000 1.061 482 F CA -1.123 56.885 58.000 0.013 0.000 0.967 482 F CB 1.355 40.374 39.000 0.032 0.000 1.218 482 F HN 0.512 nan 8.300 nan 0.000 0.480 483 M N 0.531 120.287 119.600 0.261 0.000 2.296 483 M HA -0.041 4.439 4.480 0.000 0.000 0.265 483 M C 0.038 176.473 176.300 0.224 0.000 1.064 483 M CA 1.373 56.836 55.300 0.271 0.000 1.109 483 M CB -0.297 32.419 32.600 0.193 0.000 1.396 483 M HN 0.404 nan 8.290 nan 0.000 0.430 484 D N 0.105 120.622 120.400 0.194 0.000 2.359 484 D HA 0.174 4.814 4.640 0.000 0.000 0.230 484 D C 1.196 177.559 176.300 0.106 0.000 1.118 484 D CA -0.120 53.947 54.000 0.111 0.000 0.844 484 D CB 1.086 41.909 40.800 0.039 0.000 1.059 484 D HN 0.143 nan 8.370 nan 0.000 0.493 485 V N 1.774 121.757 119.914 0.115 0.000 2.720 485 V HA -0.115 4.005 4.120 0.000 0.000 0.256 485 V C 1.970 178.135 176.094 0.118 0.000 1.082 485 V CA 1.982 64.357 62.300 0.126 0.000 1.101 485 V CB -1.699 30.204 31.823 0.133 0.000 0.693 485 V HN 0.518 nan 8.190 nan 0.000 0.479 486 E N 0.669 120.922 120.200 0.089 0.000 2.472 486 E HA -0.080 4.270 4.350 0.000 0.000 0.200 486 E C 0.922 177.482 176.600 -0.067 0.000 1.046 486 E CA 0.985 57.457 56.400 0.120 0.000 0.871 486 E CB -0.918 28.827 29.700 0.076 0.000 0.806 486 E HN 0.869 nan 8.360 nan 0.000 0.533 487 N N 1.268 119.844 118.700 -0.206 0.000 2.501 487 N HA 0.240 4.980 4.740 0.000 0.000 0.245 487 N C -2.812 172.490 175.510 -0.347 0.000 0.974 487 N CA -1.772 50.995 53.050 -0.472 0.000 0.941 487 N CB 2.156 40.099 38.487 -0.908 0.000 1.122 487 N HN 0.156 nan 8.380 nan 0.000 0.507 488 P HA 0.054 nan 4.420 nan 0.000 0.271 488 P C -0.774 176.541 177.300 0.024 0.000 1.218 488 P CA -0.140 62.697 63.100 -0.438 0.000 0.780 488 P CB 0.895 32.097 31.700 -0.831 0.000 0.901 489 D N 1.518 121.946 120.400 0.046 0.000 2.378 489 D HA 0.100 4.740 4.640 0.000 0.000 0.238 489 D C 0.496 176.830 176.300 0.057 0.000 1.180 489 D CA 0.633 54.664 54.000 0.051 0.000 0.895 489 D CB 0.534 41.313 40.800 -0.035 0.000 1.192 489 D HN 0.399 nan 8.370 nan 0.000 0.438 490 E N 0.330 120.530 120.200 0.000 0.000 2.343 490 E HA 0.457 4.807 4.350 0.000 0.000 0.270 490 E C -0.516 176.055 176.600 -0.048 0.000 0.895 490 E CA -0.929 55.500 56.400 0.048 0.000 0.767 490 E CB 1.947 31.754 29.700 0.178 0.000 1.248 490 E HN 0.182 nan 8.360 nan 0.000 0.440 491 I N 2.082 122.681 120.570 0.048 0.000 2.385 491 I HA 0.286 4.456 4.170 0.000 0.000 0.294 491 I C -0.062 176.150 176.117 0.159 0.000 0.988 491 I CA -0.817 60.467 61.300 -0.027 0.000 1.265 491 I CB 0.695 38.736 38.000 0.070 0.000 1.388 491 I HN 0.450 nan 8.210 nan 0.000 0.480 492 I N 5.964 126.548 120.570 0.023 0.000 2.331 492 I HA 0.289 4.459 4.170 0.000 0.000 0.292 492 I C -0.542 175.644 176.117 0.115 0.000 0.998 492 I CA -0.462 60.944 61.300 0.177 0.000 1.267 492 I CB 0.624 38.621 38.000 -0.006 0.000 1.386 492 I HN 0.238 nan 8.210 nan 0.000 0.476 493 F N 6.608 126.675 119.950 0.196 0.000 2.366 493 F HA 0.499 5.026 4.527 0.000 0.000 0.366 493 F C 0.379 176.395 175.800 0.361 0.000 1.096 493 F CA -0.498 57.603 58.000 0.169 0.000 1.060 493 F CB 0.884 39.900 39.000 0.027 0.000 1.282 493 F HN 0.197 nan 8.300 nan 0.000 0.450 494 I N 4.095 124.946 120.570 0.468 0.000 2.392 494 I HA 0.321 4.491 4.170 0.000 0.000 0.295 494 I C -0.261 176.147 176.117 0.486 0.000 0.985 494 I CA -0.844 60.711 61.300 0.425 0.000 1.221 494 I CB 1.520 39.626 38.000 0.177 0.000 1.366 494 I HN 0.310 nan 8.210 nan 0.000 0.467 495 L N 6.089 127.563 121.223 0.420 0.000 2.367 495 L HA 0.284 4.624 4.340 0.000 0.000 0.275 495 L C 1.558 178.494 176.870 0.110 0.000 1.129 495 L CA -0.274 54.751 54.840 0.308 0.000 0.839 495 L CB 0.493 42.705 42.059 0.255 0.000 1.133 495 L HN 0.624 nan 8.230 nan 0.000 0.453 496 R N 1.834 122.375 120.500 0.069 0.000 2.237 496 R HA -0.122 4.218 4.340 0.000 0.000 0.219 496 R C 1.157 177.378 176.300 -0.132 0.000 1.080 496 R CA 1.237 57.315 56.100 -0.037 0.000 0.995 496 R CB -0.195 30.117 30.300 0.020 0.000 0.875 496 R HN 0.748 nan 8.270 nan 0.000 0.462 497 N N -0.435 118.227 118.700 -0.064 0.000 2.398 497 N HA 0.007 4.747 4.740 0.000 0.000 0.188 497 N C 0.968 176.450 175.510 -0.046 0.000 1.122 497 N CA 0.777 53.791 53.050 -0.060 0.000 0.866 497 N CB 0.297 38.781 38.487 -0.005 0.000 0.970 497 N HN 0.167 nan 8.380 nan 0.000 0.462 498 G N -0.871 107.882 108.800 -0.078 0.000 2.168 498 G HA2 -0.322 3.638 3.960 0.000 0.000 0.257 498 G HA3 -0.322 3.638 3.960 0.000 0.000 0.257 498 G C 1.049 176.047 174.900 0.162 0.000 0.997 498 G CA 0.551 45.677 45.100 0.042 0.000 0.708 498 G HN 0.770 nan 8.290 nan 0.000 0.520 499 A N -0.935 121.955 122.820 0.118 0.000 1.969 499 A HA 0.543 4.863 4.320 0.000 0.000 0.218 499 A C 1.832 179.482 177.584 0.109 0.000 1.169 499 A CA 2.195 54.300 52.037 0.114 0.000 0.635 499 A CB 0.001 19.060 19.000 0.099 0.000 0.810 499 A HN 2.399 nan 8.150 nan 0.000 0.445 500 G N -3.155 105.721 108.800 0.127 0.000 2.322 500 G HA2 0.425 4.385 3.960 0.000 0.000 0.295 500 G HA3 0.425 4.385 3.960 0.000 0.000 0.295 500 G C -1.165 173.816 174.900 0.136 0.000 1.369 500 G CA -0.251 44.900 45.100 0.085 0.000 0.821 500 G HN 0.911 nan 8.290 nan 0.000 0.536 501 W N -0.734 120.425 121.300 -0.236 0.000 3.029 501 W HA 0.843 5.503 4.660 0.000 0.000 0.339 501 W C -2.237 174.010 176.519 -0.453 0.000 1.198 501 W CA -1.815 55.427 57.345 -0.172 0.000 1.148 501 W CB 0.748 30.190 29.460 -0.031 0.000 1.451 501 W HN 0.561 nan 8.180 nan 0.000 0.564 502 Y N 0.644 120.897 120.300 -0.079 0.000 2.576 502 Y HA 0.729 5.279 4.550 -0.000 0.000 0.346 502 Y C 0.260 176.078 175.900 -0.137 0.000 1.018 502 Y CA -1.236 56.540 58.100 -0.540 0.000 1.050 502 Y CB 1.836 39.572 38.460 -1.207 0.000 1.280 502 Y HN 0.657 nan 8.280 nan 0.000 0.474 503 A N 0.201 122.974 122.820 -0.078 0.000 2.350 503 A HA 0.748 5.068 4.320 0.000 0.000 0.318 503 A C -1.425 176.207 177.584 0.080 0.000 1.132 503 A CA -0.692 51.466 52.037 0.201 0.000 0.811 503 A CB 1.280 20.438 19.000 0.264 0.000 1.313 503 A HN 0.897 nan 8.150 nan 0.000 0.454 504 C N 1.201 120.622 119.300 0.202 0.000 2.478 504 C HA 0.572 5.032 4.460 0.000 0.000 0.334 504 C C -0.457 174.630 174.990 0.162 0.000 1.106 504 C CA -0.461 58.648 59.018 0.151 0.000 1.363 504 C CB -0.760 27.112 27.740 0.220 0.000 1.941 504 C HN 0.884 nan 8.230 nan 0.000 0.436 505 E N 4.445 124.718 120.200 0.121 0.000 2.257 505 E HA 0.296 4.646 4.350 0.000 0.000 0.278 505 E C 0.565 177.225 176.600 0.099 0.000 1.049 505 E CA 0.077 56.545 56.400 0.112 0.000 0.876 505 E CB 0.685 30.437 29.700 0.085 0.000 1.035 505 E HN 0.793 nan 8.360 nan 0.000 0.419 506 I N 0.135 120.765 120.570 0.100 0.000 3.424 506 I HA 0.373 4.543 4.170 0.000 0.000 0.339 506 I C 1.161 177.345 176.117 0.110 0.000 1.549 506 I CA -0.525 60.840 61.300 0.108 0.000 1.049 506 I CB 0.557 38.634 38.000 0.128 0.000 1.439 506 I HN 0.545 nan 8.210 nan 0.000 0.500 507 G N 1.190 110.039 108.800 0.082 0.000 2.450 507 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 507 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 507 G C 1.040 176.145 174.900 0.342 0.000 1.130 507 G CA 1.061 46.226 45.100 0.108 0.000 0.760 507 G HN 0.380 nan 8.290 nan 0.000 0.557 508 D N 0.846 121.373 120.400 0.210 0.000 2.097 508 D HA 0.016 4.656 4.640 0.000 0.000 0.197 508 D C 2.857 179.242 176.300 0.143 0.000 0.984 508 D CA 1.218 55.318 54.000 0.167 0.000 0.826 508 D CB -0.492 40.367 40.800 0.098 0.000 0.973 508 D HN 0.263 nan 8.370 nan 0.000 0.460 509 A N 0.374 123.271 122.820 0.129 0.000 1.972 509 A HA -0.095 4.225 4.320 0.000 0.000 0.219 509 A C 2.180 179.846 177.584 0.137 0.000 1.169 509 A CA 0.918 53.022 52.037 0.111 0.000 0.635 509 A CB -0.599 18.466 19.000 0.108 0.000 0.810 509 A HN 0.258 nan 8.150 nan 0.000 0.446 510 L N -1.004 120.338 121.223 0.199 0.000 2.591 510 L HA 0.099 4.439 4.340 0.000 0.000 0.228 510 L C 1.034 178.063 176.870 0.265 0.000 1.133 510 L CA 0.003 54.982 54.840 0.233 0.000 0.880 510 L CB -0.178 42.034 42.059 0.255 0.000 1.033 510 L HN 0.223 nan 8.230 nan 0.000 0.450 511 K N 2.048 122.574 120.400 0.209 0.000 2.378 511 K HA 0.082 4.402 4.320 0.000 0.000 0.288 511 K C 1.009 177.558 176.600 -0.084 0.000 1.057 511 K CA -0.104 56.140 56.287 -0.071 0.000 0.971 511 K CB 0.701 33.127 32.500 -0.124 0.000 0.975 511 K HN 0.216 nan 8.250 nan 0.000 0.475 512 I N 0.989 121.485 120.570 -0.123 0.000 2.899 512 I HA 0.288 4.458 4.170 0.000 0.000 0.257 512 I C 0.642 176.699 176.117 -0.100 0.000 1.115 512 I CA -0.272 60.988 61.300 -0.066 0.000 1.451 512 I CB 0.188 38.175 38.000 -0.021 0.000 1.251 512 I HN 0.385 nan 8.210 nan 0.000 0.456 513 A N 0.769 123.496 122.820 -0.155 0.000 2.389 513 A HA 0.428 4.748 4.320 0.000 0.000 0.293 513 A C -1.166 176.287 177.584 -0.218 0.000 1.186 513 A CA -0.506 51.448 52.037 -0.139 0.000 0.828 513 A CB 0.797 19.742 19.000 -0.091 0.000 1.369 513 A HN 0.304 nan 8.150 nan 0.000 0.446 514 D N 0.193 120.502 120.400 -0.152 0.000 2.348 514 D HA 0.390 5.030 4.640 0.000 0.000 0.253 514 D C 0.650 176.857 176.300 -0.155 0.000 1.161 514 D CA 1.764 55.672 54.000 -0.154 0.000 0.876 514 D CB 0.453 41.203 40.800 -0.083 0.000 1.160 514 D HN 0.998 nan 8.370 nan 0.000 0.459 515 D N 2.376 122.655 120.400 -0.201 0.000 2.981 515 D HA -0.226 4.414 4.640 0.000 0.000 0.223 515 D C 0.158 176.409 176.300 -0.082 0.000 1.151 515 D CA 1.408 55.361 54.000 -0.079 0.000 0.827 515 D CB -1.861 38.937 40.800 -0.003 0.000 1.101 515 D HN 0.590 nan 8.370 nan 0.000 0.426 516 E N -1.391 118.608 120.200 -0.336 0.000 2.291 516 E HA 0.630 4.980 4.350 0.000 0.000 0.276 516 E C -1.235 175.150 176.600 -0.358 0.000 0.896 516 E CA -0.730 55.574 56.400 -0.159 0.000 0.774 516 E CB 1.297 30.949 29.700 -0.081 0.000 1.227 516 E HN 0.294 nan 8.360 nan 0.000 0.413 517 F N 0.898 120.870 119.950 0.037 0.000 2.611 517 F HA 0.428 4.955 4.527 0.000 0.000 0.324 517 F C 0.256 176.086 175.800 0.051 0.000 1.061 517 F CA -1.002 57.024 58.000 0.044 0.000 0.954 517 F CB 1.134 40.164 39.000 0.050 0.000 1.301 517 F HN 0.230 nan 8.300 nan 0.000 0.482 518 D N 0.600 121.156 120.400 0.260 0.000 2.255 518 D HA 0.311 4.951 4.640 0.000 0.000 0.249 518 D C -0.348 176.049 176.300 0.161 0.000 1.078 518 D CA 0.105 54.205 54.000 0.167 0.000 0.896 518 D CB 1.504 42.378 40.800 0.123 0.000 1.194 518 D HN 0.523 nan 8.370 nan 0.000 0.429 519 S N 0.060 115.833 115.700 0.121 0.000 2.610 519 S HA 0.410 4.880 4.470 0.000 0.000 0.273 519 S C 0.072 174.707 174.600 0.060 0.000 1.274 519 S CA -0.933 57.318 58.200 0.085 0.000 1.023 519 S CB 1.353 64.598 63.200 0.075 0.000 0.962 519 S HN 0.159 nan 8.310 nan 0.000 0.523 520 V N 2.617 122.542 119.914 0.018 0.000 2.389 520 V HA 0.206 4.326 4.120 0.000 0.000 0.264 520 V C 0.076 176.139 176.094 -0.052 0.000 1.049 520 V CA -0.094 62.212 62.300 0.011 0.000 0.932 520 V CB 0.619 32.431 31.823 -0.018 0.000 1.011 520 V HN 0.971 nan 8.190 nan 0.000 0.475 521 D N 3.079 123.451 120.400 -0.047 0.000 2.454 521 D HA 0.124 4.764 4.640 0.000 0.000 0.219 521 D C -0.411 175.514 176.300 -0.625 0.000 1.081 521 D CA 0.704 54.549 54.000 -0.259 0.000 0.867 521 D CB 0.901 41.587 40.800 -0.191 0.000 1.054 521 D HN 0.528 nan 8.370 nan 0.000 0.500 522 Y N -0.147 120.164 120.300 0.019 0.000 2.406 522 Y HA 0.465 5.015 4.550 -0.000 0.000 0.340 522 Y C -0.866 175.097 175.900 0.104 0.000 0.975 522 Y CA -1.186 56.921 58.100 0.012 0.000 1.056 522 Y CB 1.912 40.312 38.460 -0.100 0.000 1.210 522 Y HN -0.271 nan 8.280 nan 0.000 0.448 523 F N 1.705 121.682 119.950 0.046 0.000 2.619 523 F HA 0.900 5.427 4.527 -0.000 0.000 0.308 523 F C -1.456 174.341 175.800 -0.004 0.000 1.097 523 F CA -0.754 57.265 58.000 0.032 0.000 0.953 523 F CB 1.604 40.618 39.000 0.024 0.000 1.287 523 F HN 0.617 nan 8.300 nan 0.000 0.446 524 A N 3.420 125.443 122.820 -1.329 0.000 2.612 524 A HA 0.677 4.997 4.320 0.000 0.000 0.293 524 A C -2.678 174.023 177.584 -1.472 0.000 1.075 524 A CA -0.552 50.567 52.037 -1.531 0.000 0.680 524 A CB 1.232 19.790 19.000 -0.736 0.000 1.279 524 A HN 0.989 nan 8.150 nan 0.000 0.411 525 Y N 1.449 120.841 120.300 -1.513 0.000 2.421 525 Y HA 0.786 5.336 4.550 -0.000 0.000 0.339 525 Y C -0.423 175.337 175.900 -0.233 0.000 0.996 525 Y CA -0.649 57.099 58.100 -0.587 0.000 1.046 525 Y CB 1.426 39.680 38.460 -0.344 0.000 1.226 525 Y HN 0.870 nan 8.280 nan 0.000 0.445 526 R N 3.563 123.752 120.500 -0.519 0.000 2.536 526 R HA 0.429 4.769 4.340 0.000 0.000 0.269 526 R C -0.101 176.016 176.300 -0.305 0.000 1.113 526 R CA 0.128 56.022 56.100 -0.344 0.000 0.948 526 R CB 1.295 31.474 30.300 -0.201 0.000 1.237 526 R HN 1.219 nan 8.270 nan 0.000 0.441 527 G N 1.923 110.584 108.800 -0.231 0.000 2.305 527 G HA2 -0.244 3.716 3.960 0.000 0.000 0.287 527 G HA3 -0.244 3.716 3.960 0.000 0.000 0.287 527 G C 0.852 175.657 174.900 -0.158 0.000 1.036 527 G CA 1.081 46.122 45.100 -0.098 0.000 0.887 527 G HN 1.687 nan 8.290 nan 0.000 0.505 528 G N -3.284 105.306 108.800 -0.351 0.000 2.155 528 G HA2 0.001 3.961 3.960 0.000 0.000 0.257 528 G HA3 0.001 3.961 3.960 0.000 0.000 0.257 528 G C 0.295 175.160 174.900 -0.059 0.000 0.983 528 G CA 0.679 45.732 45.100 -0.078 0.000 0.676 528 G HN 1.726 nan 8.290 nan 0.000 0.528 529 V N 1.091 120.832 119.914 -0.288 0.000 2.495 529 V HA 0.691 4.811 4.120 0.000 0.000 0.298 529 V C 0.510 176.398 176.094 -0.344 0.000 1.031 529 V CA -0.682 61.450 62.300 -0.280 0.000 0.871 529 V CB 1.836 33.407 31.823 -0.421 0.000 0.988 529 V HN 0.323 nan 8.190 nan 0.000 0.432 530 M N 4.569 124.039 119.600 -0.217 0.000 2.318 530 M HA 0.607 5.087 4.480 0.000 0.000 0.347 530 M C -1.418 174.584 176.300 -0.498 0.000 1.175 530 M CA -0.058 55.174 55.300 -0.113 0.000 1.075 530 M CB 1.383 34.141 32.600 0.263 0.000 1.614 530 M HN 0.471 nan 8.290 nan 0.000 0.456 531 F N 2.812 122.626 119.950 -0.227 0.000 2.477 531 F HA 0.573 5.101 4.527 0.000 0.000 0.335 531 F C -0.559 175.186 175.800 -0.091 0.000 1.130 531 F CA -0.741 57.174 58.000 -0.141 0.000 0.948 531 F CB 1.089 39.991 39.000 -0.163 0.000 1.154 531 F HN 0.285 nan 8.300 nan 0.000 0.439 532 I N 1.846 122.533 120.570 0.195 0.000 2.603 532 I HA 0.742 4.912 4.170 0.000 0.000 0.300 532 I C 0.148 176.356 176.117 0.152 0.000 1.017 532 I CA -0.650 60.773 61.300 0.204 0.000 1.098 532 I CB 2.200 40.322 38.000 0.204 0.000 1.279 532 I HN 0.640 nan 8.210 nan 0.000 0.437 533 G N 2.679 111.550 108.800 0.119 0.000 2.609 533 G HA2 0.650 4.610 3.960 0.000 0.000 0.308 533 G HA3 0.650 4.610 3.960 0.000 0.000 0.308 533 G C -1.405 173.543 174.900 0.081 0.000 1.369 533 G CA -0.425 44.640 45.100 -0.058 0.000 0.958 533 G HN 0.468 nan 8.290 nan 0.000 0.499 534 S N 0.487 116.152 115.700 -0.058 0.000 2.552 534 S HA 0.703 5.173 4.470 0.000 0.000 0.314 534 S C 0.538 175.159 174.600 0.035 0.000 1.099 534 S CA -0.465 57.758 58.200 0.039 0.000 1.070 534 S CB 1.716 64.940 63.200 0.039 0.000 0.998 534 S HN 1.188 nan 8.310 nan 0.000 0.474 535 A N 3.707 126.607 122.820 0.134 0.000 2.507 535 A HA 0.558 4.878 4.320 0.000 0.000 0.235 535 A C 0.277 177.931 177.584 0.116 0.000 1.070 535 A CA 0.121 52.248 52.037 0.149 0.000 0.768 535 A CB 0.207 19.378 19.000 0.285 0.000 1.011 535 A HN 0.668 nan 8.150 nan 0.000 0.502 536 R N -0.349 120.151 120.500 0.001 0.000 2.651 536 R HA 0.615 4.955 4.340 0.000 0.000 0.278 536 R C -1.910 174.283 176.300 -0.178 0.000 1.010 536 R CA -0.406 55.703 56.100 0.016 0.000 0.896 536 R CB 1.521 31.795 30.300 -0.043 0.000 1.211 536 R HN 0.771 nan 8.270 nan 0.000 0.456 537 Y N -1.220 119.089 120.300 0.014 0.000 2.689 537 Y HA 0.413 4.963 4.550 -0.000 0.000 0.333 537 Y C 0.622 176.528 175.900 0.011 0.000 1.190 537 Y CA -0.662 57.446 58.100 0.013 0.000 1.063 537 Y CB 1.748 40.215 38.460 0.012 0.000 1.294 537 Y HN 0.624 nan 8.280 nan 0.000 0.466 538 T N -3.192 111.472 114.554 0.183 0.000 2.936 538 T HA 0.501 4.851 4.350 0.000 0.000 0.282 538 T C 1.075 175.830 174.700 0.091 0.000 1.003 538 T CA 0.028 62.188 62.100 0.101 0.000 1.005 538 T CB 1.285 70.194 68.868 0.068 0.000 1.097 538 T HN 0.806 nan 8.240 nan 0.000 0.532 539 E N 0.587 120.821 120.200 0.057 0.000 2.130 539 E HA -0.046 4.304 4.350 0.000 0.000 0.196 539 E C 2.244 178.866 176.600 0.037 0.000 0.998 539 E CA 1.915 58.339 56.400 0.040 0.000 0.806 539 E CB -1.600 28.117 29.700 0.028 0.000 0.738 539 E HN 0.938 nan 8.360 nan 0.000 0.459 540 G N -1.135 107.691 108.800 0.043 0.000 2.448 540 G HA2 0.291 4.251 3.960 0.000 0.000 0.218 540 G HA3 0.291 4.251 3.960 0.000 0.000 0.218 540 G C 1.462 176.392 174.900 0.050 0.000 1.135 540 G CA 0.913 46.036 45.100 0.039 0.000 0.784 540 G HN 1.639 nan 8.290 nan 0.000 0.543 541 G N -0.408 108.444 108.800 0.087 0.000 2.145 541 G HA2 -0.152 3.808 3.960 0.000 0.000 0.145 541 G HA3 -0.152 3.808 3.960 0.000 0.000 0.145 541 G C -0.457 174.585 174.900 0.237 0.000 1.017 541 G CA -0.008 45.164 45.100 0.121 0.000 0.682 541 G HN 0.363 nan 8.290 nan 0.000 0.504 542 D N 1.523 122.041 120.400 0.197 0.000 2.225 542 D HA 0.441 5.081 4.640 0.000 0.000 0.249 542 D C -2.008 174.334 176.300 0.069 0.000 1.052 542 D CA -1.077 53.008 54.000 0.143 0.000 0.909 542 D CB 1.906 42.742 40.800 0.060 0.000 1.186 542 D HN 0.148 nan 8.370 nan 0.000 0.431 543 P HA 0.131 nan 4.420 nan 0.000 0.271 543 P C -0.454 176.680 177.300 -0.277 0.000 1.216 543 P CA 0.025 62.869 63.100 -0.426 0.000 0.776 543 P CB 1.072 32.625 31.700 -0.244 0.000 0.881 544 L N 3.264 124.281 121.223 -0.343 0.000 2.230 544 L HA 0.577 4.917 4.340 0.000 0.000 0.255 544 L C -2.478 174.305 176.870 -0.146 0.000 1.039 544 L CA -3.048 51.689 54.840 -0.171 0.000 0.846 544 L CB 1.708 43.697 42.059 -0.118 0.000 1.419 544 L HN 0.076 nan 8.230 nan 0.000 0.435 545 P HA 0.207 nan 4.420 nan 0.000 0.276 545 P C -0.605 176.652 177.300 -0.071 0.000 1.230 545 P CA -0.058 63.019 63.100 -0.037 0.000 0.776 545 P CB 0.453 32.165 31.700 0.019 0.000 0.888 546 I N 2.298 122.799 120.570 -0.114 0.000 2.710 546 I HA -0.007 4.163 4.170 0.000 0.000 0.286 546 I C 1.100 176.984 176.117 -0.388 0.000 1.181 546 I CA 0.038 61.158 61.300 -0.300 0.000 1.430 546 I CB 0.258 37.939 38.000 -0.530 0.000 1.367 546 I HN 0.210 nan 8.210 nan 0.000 0.577 547 K N 6.765 126.968 120.400 -0.328 0.000 2.258 547 K HA 0.277 4.597 4.320 0.000 0.000 0.284 547 K C -1.617 174.801 176.600 -0.305 0.000 1.051 547 K CA 0.067 56.247 56.287 -0.180 0.000 0.923 547 K CB 0.304 32.775 32.500 -0.050 0.000 1.046 547 K HN 0.269 nan 8.250 nan 0.000 0.474 548 Y N 3.291 123.652 120.300 0.103 0.000 2.341 548 Y HA 0.519 5.069 4.550 -0.000 0.000 0.338 548 Y C 0.347 176.320 175.900 0.122 0.000 0.965 548 Y CA -0.721 57.461 58.100 0.136 0.000 1.108 548 Y CB 1.935 40.548 38.460 0.255 0.000 1.180 548 Y HN 0.437 nan 8.280 nan 0.000 0.458 549 R N 1.382 122.036 120.500 0.256 0.000 2.888 549 R HA 0.928 5.268 4.340 0.000 0.000 0.264 549 R C -1.425 174.951 176.300 0.125 0.000 1.045 549 R CA -1.364 54.842 56.100 0.178 0.000 0.962 549 R CB 2.155 32.540 30.300 0.142 0.000 1.210 549 R HN 0.691 nan 8.270 nan 0.000 0.479 550 A N 1.848 124.717 122.820 0.082 0.000 2.359 550 A HA 0.636 4.956 4.320 0.000 0.000 0.303 550 A C -0.938 176.686 177.584 0.066 0.000 1.066 550 A CA -0.586 51.391 52.037 -0.099 0.000 0.730 550 A CB 0.725 19.572 19.000 -0.254 0.000 1.211 550 A HN 0.569 nan 8.150 nan 0.000 0.439 551 I N 3.231 123.794 120.570 -0.010 0.000 2.436 551 I HA 0.387 4.557 4.170 0.000 0.000 0.289 551 I C -0.718 175.449 176.117 0.083 0.000 1.010 551 I CA -0.386 60.974 61.300 0.099 0.000 1.098 551 I CB 1.876 39.952 38.000 0.127 0.000 1.266 551 I HN 0.502 nan 8.210 nan 0.000 0.434 552 I N 8.151 128.801 120.570 0.134 0.000 2.312 552 I HA 0.342 4.512 4.170 0.000 0.000 0.290 552 I C -2.241 173.923 176.117 0.078 0.000 1.008 552 I CA -1.774 59.590 61.300 0.106 0.000 1.226 552 I CB 1.537 39.624 38.000 0.144 0.000 1.371 552 I HN 0.252 nan 8.210 nan 0.000 0.468 553 P HA 0.213 nan 4.420 nan 0.000 0.287 553 P C -0.232 176.977 177.300 -0.152 0.000 1.270 553 P CA -0.368 62.704 63.100 -0.046 0.000 0.844 553 P CB 1.495 33.134 31.700 -0.102 0.000 1.068 554 G N 2.873 111.563 108.800 -0.183 0.000 2.349 554 G HA2 0.501 4.461 3.960 0.000 0.000 0.281 554 G HA3 0.501 4.461 3.960 0.000 0.000 0.281 554 G C -0.284 174.335 174.900 -0.469 0.000 1.182 554 G CA -0.375 44.600 45.100 -0.210 0.000 0.899 554 G HN 0.394 nan 8.290 nan 0.000 0.455 555 L N 0.000 120.954 121.223 -0.448 0.000 2.949 555 L HA 0.000 4.340 4.340 0.000 0.000 0.249 555 L CA 0.000 54.449 54.840 -0.652 0.000 0.813 555 L CB 0.000 41.743 42.059 -0.526 0.000 0.961 555 L HN 0.000 nan 8.230 nan 0.000 0.502