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 3lvk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLPIYLDYS ATTPVDPRVA EKMMQFMTMD GTFGNPASRS HRFGWQAEEA DATA SEQUENCE VDIARNQIAD LVGADPREIV FTSGATESDN LAIKGAANFY QKKGKHIITS DATA SEQUENCE KTEHKAVLDT CRQLEREGFE VTYLAPQRNG IIDLKELEAA MRDDTILVSI DATA SEQUENCE MHVNNEIGVV QDIAAIGEMC RARGIIYHVD ATQSVGKLPI DLSQLKVDLM DATA SEQUENCE SFSGHKIYGP KGIGALYVRR KPRVRIEAQM HGGGHERGMR SGTLPVHQIV DATA SEQUENCE GMGEAYRIAK EEMATEMERL RGLRNRLWNG IKDIEEVYLN GDLEHGAPNI DATA SEQUENCE LNVSFNYVEG ESLIMALKDL AVSSGSACXX XXLEPSYVLR ALGLNDELAH DATA SEQUENCE SSIRFSLGRF TTEEEIDYTI ELVRKSIGRL RDLSPLWEMY KQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.250 176.300 -0.084 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.054 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.077 0.000 1.302 2 K N 2.834 123.198 120.400 -0.060 0.000 2.098 2 K HA 0.876 5.192 4.320 -0.006 0.000 0.244 2 K C -1.408 175.151 176.600 -0.068 0.000 1.014 2 K CA -0.303 55.949 56.287 -0.058 0.000 0.917 2 K CB 0.945 33.422 32.500 -0.039 0.000 1.072 2 K HN 0.542 nan 8.250 nan 0.000 0.477 3 L N 1.387 122.581 121.223 -0.049 0.000 2.422 3 L HA 0.534 4.871 4.340 -0.006 0.000 0.264 3 L C -2.047 174.823 176.870 -0.000 0.000 0.984 3 L CA -1.659 53.163 54.840 -0.030 0.000 0.819 3 L CB 1.379 43.414 42.059 -0.039 0.000 1.330 3 L HN 0.737 nan 8.230 nan 0.000 0.410 4 P HA 0.332 nan 4.420 nan 0.000 0.271 4 P C -0.797 176.537 177.300 0.057 0.000 1.244 4 P CA -0.206 62.923 63.100 0.048 0.000 0.793 4 P CB 0.455 32.195 31.700 0.068 0.000 0.984 5 I N 1.058 121.678 120.570 0.083 0.000 2.312 5 I HA 0.126 4.292 4.170 -0.006 0.000 0.290 5 I C -0.220 175.999 176.117 0.171 0.000 1.008 5 I CA -0.825 60.545 61.300 0.117 0.000 1.226 5 I CB 0.381 38.451 38.000 0.117 0.000 1.371 5 I HN 0.322 nan 8.210 nan 0.000 0.468 6 Y N 7.615 127.950 120.300 0.058 0.000 2.537 6 Y HA 0.199 4.745 4.550 -0.006 0.000 0.339 6 Y C 0.114 176.099 175.900 0.141 0.000 1.066 6 Y CA 0.261 58.375 58.100 0.024 0.000 1.357 6 Y CB 0.343 38.736 38.460 -0.111 0.000 1.175 6 Y HN 0.454 nan 8.280 nan 0.000 0.525 7 L N 6.299 127.408 121.223 -0.191 0.000 3.186 7 L HA 0.236 4.573 4.340 -0.006 0.000 0.292 7 L C -0.216 176.542 176.870 -0.186 0.000 1.303 7 L CA 0.112 54.962 54.840 0.017 0.000 0.940 7 L CB 0.385 42.556 42.059 0.186 0.000 1.358 7 L HN 0.527 nan 8.230 nan 0.000 0.581 8 D N -1.561 118.436 120.400 -0.671 0.000 2.692 8 D HA 0.097 4.734 4.640 -0.006 0.000 0.290 8 D C 1.176 177.305 176.300 -0.286 0.000 1.455 8 D CA -0.201 53.469 54.000 -0.550 0.000 0.796 8 D CB 0.338 40.715 40.800 -0.707 0.000 1.131 8 D HN 0.103 nan 8.370 nan 0.000 0.467 9 Y N 0.173 120.447 120.300 -0.044 0.000 2.425 9 Y HA -0.167 4.379 4.550 -0.006 0.000 0.285 9 Y C 2.318 178.253 175.900 0.058 0.000 1.170 9 Y CA 1.228 59.437 58.100 0.182 0.000 1.304 9 Y CB -0.138 38.425 38.460 0.171 0.000 0.972 9 Y HN 0.056 nan 8.280 nan 0.000 0.558 10 S N -1.071 114.708 115.700 0.132 0.000 2.478 10 S HA 0.045 4.511 4.470 -0.006 0.000 0.222 10 S C 2.246 176.874 174.600 0.048 0.000 1.008 10 S CA 0.471 58.704 58.200 0.056 0.000 0.928 10 S CB -0.167 63.051 63.200 0.031 0.000 0.781 10 S HN 0.499 nan 8.310 nan 0.000 0.518 11 A N 0.851 123.710 122.820 0.065 0.000 1.855 11 A HA 0.178 4.494 4.320 -0.006 0.000 0.215 11 A C 1.275 178.971 177.584 0.187 0.000 1.191 11 A CA 1.496 53.599 52.037 0.109 0.000 0.613 11 A CB -0.221 18.834 19.000 0.090 0.000 0.829 11 A HN 0.428 nan 8.150 nan 0.000 0.442 12 T N -2.563 112.119 114.554 0.212 0.000 2.831 12 T HA 0.478 4.825 4.350 -0.006 0.000 0.333 12 T C -0.865 173.959 174.700 0.208 0.000 1.684 12 T CA 0.061 62.325 62.100 0.273 0.000 1.049 12 T CB 0.923 70.006 68.868 0.358 0.000 1.518 12 T HN 0.762 nan 8.240 nan 0.000 0.491 13 T N 1.559 116.198 114.554 0.143 0.000 2.942 13 T HA 0.877 5.223 4.350 -0.006 0.000 0.289 13 T C -2.831 171.931 174.700 0.103 0.000 1.044 13 T CA -1.772 60.399 62.100 0.118 0.000 1.023 13 T CB 1.578 70.461 68.868 0.025 0.000 1.123 13 T HN 0.514 nan 8.240 nan 0.000 0.512 14 P HA 0.356 nan 4.420 nan 0.000 0.282 14 P C -0.538 176.908 177.300 0.243 0.000 1.249 14 P CA -0.542 62.610 63.100 0.086 0.000 0.806 14 P CB 0.770 32.458 31.700 -0.021 0.000 0.984 15 V N 3.189 123.201 119.914 0.164 0.000 2.508 15 V HA 0.005 4.121 4.120 -0.006 0.000 0.281 15 V C 1.091 177.302 176.094 0.196 0.000 1.041 15 V CA 0.040 62.456 62.300 0.193 0.000 1.016 15 V CB 0.027 31.931 31.823 0.135 0.000 0.984 15 V HN 0.619 nan 8.190 nan 0.000 0.478 16 D N 6.840 127.374 120.400 0.224 0.000 2.533 16 D HA 0.008 4.645 4.640 -0.006 0.000 0.236 16 D C -1.486 174.892 176.300 0.129 0.000 1.137 16 D CA -0.937 53.161 54.000 0.165 0.000 0.867 16 D CB 1.821 42.700 40.800 0.131 0.000 1.170 16 D HN 0.294 nan 8.370 nan 0.000 0.474 17 P HA -0.115 nan 4.420 nan 0.000 0.218 17 P C 1.040 178.388 177.300 0.080 0.000 1.148 17 P CA 1.218 64.374 63.100 0.093 0.000 0.822 17 P CB 0.307 32.062 31.700 0.092 0.000 0.784 18 R N -1.011 119.534 120.500 0.074 0.000 2.073 18 R HA -0.034 4.302 4.340 -0.006 0.000 0.229 18 R C 2.192 178.546 176.300 0.090 0.000 1.120 18 R CA 0.903 57.045 56.100 0.070 0.000 0.967 18 R CB -1.317 29.016 30.300 0.054 0.000 0.862 18 R HN 0.064 nan 8.270 nan 0.000 0.436 19 V N 0.752 120.729 119.914 0.105 0.000 2.270 19 V HA -0.222 3.895 4.120 -0.006 0.000 0.245 19 V C 2.289 178.455 176.094 0.120 0.000 1.043 19 V CA 2.031 64.403 62.300 0.120 0.000 1.014 19 V CB -0.695 31.213 31.823 0.141 0.000 0.645 19 V HN 0.443 nan 8.190 nan 0.000 0.447 20 A N -0.011 122.877 122.820 0.113 0.000 1.978 20 A HA -0.278 4.038 4.320 -0.006 0.000 0.220 20 A C 2.287 179.934 177.584 0.104 0.000 1.170 20 A CA 2.023 54.124 52.037 0.107 0.000 0.636 20 A CB -0.504 18.549 19.000 0.089 0.000 0.810 20 A HN 0.741 nan 8.150 nan 0.000 0.448 21 E N -0.165 120.091 120.200 0.095 0.000 2.072 21 E HA -0.210 4.136 4.350 -0.006 0.000 0.190 21 E C 1.566 178.230 176.600 0.107 0.000 0.982 21 E CA 1.142 57.592 56.400 0.083 0.000 0.803 21 E CB -0.268 29.471 29.700 0.066 0.000 0.755 21 E HN 0.400 nan 8.360 nan 0.000 0.453 22 K N 0.556 121.040 120.400 0.139 0.000 2.063 22 K HA -0.090 4.226 4.320 -0.006 0.000 0.208 22 K C 2.197 178.984 176.600 0.313 0.000 1.048 22 K CA 1.532 57.947 56.287 0.214 0.000 0.928 22 K CB -0.401 32.224 32.500 0.208 0.000 0.713 22 K HN 0.335 nan 8.250 nan 0.000 0.442 23 M N -0.184 119.566 119.600 0.250 0.000 2.629 23 M HA -0.110 4.366 4.480 -0.006 0.000 0.257 23 M C 1.763 178.218 176.300 0.258 0.000 1.071 23 M CA 0.851 56.327 55.300 0.292 0.000 1.077 23 M CB -0.136 32.596 32.600 0.220 0.000 1.423 23 M HN -0.007 nan 8.290 nan 0.000 0.508 24 M N -0.170 119.529 119.600 0.166 0.000 2.476 24 M HA -0.049 4.427 4.480 -0.006 0.000 0.262 24 M C 1.659 177.976 176.300 0.028 0.000 1.111 24 M CA 1.525 56.874 55.300 0.082 0.000 1.127 24 M CB -0.040 32.587 32.600 0.046 0.000 1.376 24 M HN 0.180 nan 8.290 nan 0.000 0.465 25 Q N -1.452 118.334 119.800 -0.023 0.000 2.482 25 Q HA 0.016 4.352 4.340 -0.006 0.000 0.209 25 Q C -0.291 175.349 176.000 -0.600 0.000 0.961 25 Q CA 0.520 56.130 55.803 -0.322 0.000 0.945 25 Q CB 0.116 28.574 28.738 -0.466 0.000 1.012 25 Q HN 0.405 nan 8.270 nan 0.000 0.515 26 F N -0.932 119.071 119.950 0.089 0.000 2.790 26 F HA 0.322 4.843 4.527 -0.010 0.000 0.371 26 F C 0.769 176.629 175.800 0.100 0.000 1.293 26 F CA -0.194 57.876 58.000 0.116 0.000 1.205 26 F CB 0.551 39.628 39.000 0.127 0.000 1.047 26 F HN -0.013 nan 8.300 nan 0.000 0.510 27 M N -1.478 118.211 119.600 0.148 0.000 2.741 27 M HA 0.183 4.660 4.480 -0.006 0.000 0.211 27 M C 0.993 177.316 176.300 0.039 0.000 1.811 27 M CA 0.534 55.862 55.300 0.047 0.000 1.185 27 M CB -0.066 32.511 32.600 -0.038 0.000 1.320 27 M HN 0.052 nan 8.290 nan 0.000 0.583 28 T N -0.962 113.588 114.554 -0.007 0.000 2.849 28 T HA 0.334 4.680 4.350 -0.006 0.000 0.276 28 T C 0.892 175.480 174.700 -0.187 0.000 0.971 28 T CA -0.500 61.537 62.100 -0.105 0.000 0.949 28 T CB 1.564 70.382 68.868 -0.084 0.000 1.093 28 T HN 0.194 nan 8.240 nan 0.000 0.545 29 M N 1.516 120.912 119.600 -0.340 0.000 2.195 29 M HA -0.130 4.346 4.480 -0.006 0.000 0.260 29 M C 1.280 177.554 176.300 -0.042 0.000 1.066 29 M CA 2.003 57.017 55.300 -0.476 0.000 1.089 29 M CB -0.814 31.600 32.600 -0.310 0.000 1.377 29 M HN 0.787 nan 8.290 nan 0.000 0.411 30 D N -1.511 118.894 120.400 0.009 0.000 2.339 30 D HA 0.170 4.807 4.640 -0.006 0.000 0.217 30 D C 1.052 177.402 176.300 0.083 0.000 1.050 30 D CA 0.521 54.562 54.000 0.067 0.000 0.856 30 D CB -0.728 40.081 40.800 0.013 0.000 0.922 30 D HN 0.399 nan 8.370 nan 0.000 0.518 31 G N -0.317 108.558 108.800 0.125 0.000 2.583 31 G HA2 0.378 4.334 3.960 -0.006 0.000 0.280 31 G HA3 0.378 4.334 3.960 -0.006 0.000 0.280 31 G C -0.331 174.690 174.900 0.202 0.000 1.376 31 G CA -0.580 44.561 45.100 0.069 0.000 1.043 31 G HN 0.016 nan 8.290 nan 0.000 0.538 32 T N 1.437 116.024 114.554 0.054 0.000 3.766 32 T HA 0.175 4.521 4.350 -0.006 0.000 0.327 32 T C 0.735 175.603 174.700 0.280 0.000 1.595 32 T CA -0.172 62.013 62.100 0.141 0.000 1.204 32 T CB -0.587 68.375 68.868 0.156 0.000 1.245 32 T HN 0.451 nan 8.240 nan 0.000 0.875 33 F N -0.286 119.785 119.950 0.202 0.000 2.789 33 F HA 0.458 4.982 4.527 -0.005 0.000 0.300 33 F C 1.246 177.153 175.800 0.178 0.000 1.132 33 F CA -1.224 56.879 58.000 0.171 0.000 1.404 33 F CB -0.498 38.564 39.000 0.103 0.000 1.114 33 F HN 0.332 nan 8.300 nan 0.000 0.584 34 G N 1.551 110.111 108.800 -0.399 0.000 2.630 34 G HA2 -0.062 3.894 3.960 -0.006 0.000 0.236 34 G HA3 -0.062 3.894 3.960 -0.006 0.000 0.236 34 G C -0.670 174.224 174.900 -0.009 0.000 1.248 34 G CA -0.453 44.512 45.100 -0.225 0.000 0.844 34 G HN 0.318 nan 8.290 nan 0.000 0.588 35 N N 1.516 120.225 118.700 0.015 0.000 2.411 35 N HA 0.191 4.927 4.740 -0.006 0.000 0.259 35 N C -1.220 174.270 175.510 -0.034 0.000 1.103 35 N CA -2.294 50.755 53.050 -0.001 0.000 0.954 35 N CB 1.692 40.180 38.487 0.000 0.000 1.085 35 N HN 0.109 nan 8.380 nan 0.000 0.485 36 P HA -0.022 nan 4.420 nan 0.000 0.236 36 P C 0.159 177.366 177.300 -0.156 0.000 1.172 36 P CA 0.506 63.542 63.100 -0.108 0.000 0.759 36 P CB 0.195 31.831 31.700 -0.108 0.000 0.843 37 A N -0.817 121.928 122.820 -0.125 0.000 2.343 37 A HA 0.213 4.529 4.320 -0.006 0.000 0.223 37 A C 0.928 178.438 177.584 -0.124 0.000 1.214 37 A CA 0.052 52.022 52.037 -0.112 0.000 0.900 37 A CB -0.148 18.813 19.000 -0.065 0.000 0.942 37 A HN 0.118 nan 8.150 nan 0.000 0.507 38 S N 1.438 117.050 115.700 -0.146 0.000 2.416 38 S HA 0.319 4.786 4.470 -0.006 0.000 0.287 38 S C 0.735 175.164 174.600 -0.283 0.000 1.139 38 S CA -0.620 57.458 58.200 -0.203 0.000 1.058 38 S CB 0.475 63.529 63.200 -0.244 0.000 0.967 38 S HN 0.594 nan 8.310 nan 0.000 0.495 39 R N 0.618 121.000 120.500 -0.196 0.000 2.507 39 R HA 0.172 4.509 4.340 -0.006 0.000 0.298 39 R C 0.481 176.920 176.300 0.231 0.000 0.999 39 R CA -0.091 55.971 56.100 -0.063 0.000 1.082 39 R CB -0.367 29.840 30.300 -0.156 0.000 1.246 39 R HN 0.588 nan 8.270 nan 0.000 0.553 40 S N 0.197 115.900 115.700 0.005 0.000 2.556 40 S HA 0.047 4.513 4.470 -0.006 0.000 0.216 40 S C 0.510 175.196 174.600 0.144 0.000 0.970 40 S CA -0.457 57.792 58.200 0.082 0.000 0.912 40 S CB -0.498 62.742 63.200 0.067 0.000 0.790 40 S HN 0.622 nan 8.310 nan 0.000 0.504 41 H N -1.039 118.190 119.070 0.265 0.000 2.966 41 H HA 0.499 5.049 4.556 -0.009 0.000 0.330 41 H C 0.540 176.050 175.328 0.304 0.000 1.292 41 H CA -1.069 55.127 56.048 0.247 0.000 1.127 41 H CB 1.016 30.941 29.762 0.273 0.000 1.863 41 H HN -0.140 nan 8.280 nan 0.000 0.543 42 R N -0.138 120.591 120.500 0.383 0.000 2.096 42 R HA -0.073 4.263 4.340 -0.006 0.000 0.235 42 R C 1.277 177.712 176.300 0.224 0.000 1.127 42 R CA 1.424 57.635 56.100 0.184 0.000 0.968 42 R CB -0.282 29.991 30.300 -0.044 0.000 0.861 42 R HN 0.449 nan 8.270 nan 0.000 0.440 43 F N -0.224 119.898 119.950 0.287 0.000 2.043 43 F HA -0.210 4.322 4.527 0.007 0.000 0.297 43 F C 2.591 178.459 175.800 0.112 0.000 1.118 43 F CA 1.815 59.883 58.000 0.113 0.000 1.202 43 F CB -1.111 37.868 39.000 -0.036 0.000 0.965 43 F HN 0.192 nan 8.300 nan 0.000 0.482 44 G N -1.320 107.703 108.800 0.372 0.000 2.421 44 G HA2 -0.265 3.691 3.960 -0.006 0.000 0.216 44 G HA3 -0.265 3.691 3.960 -0.006 0.000 0.216 44 G C 1.359 176.292 174.900 0.055 0.000 1.171 44 G CA 0.747 45.901 45.100 0.090 0.000 0.775 44 G HN 0.375 nan 8.290 nan 0.000 0.543 45 W N 0.907 122.218 121.300 0.018 0.000 2.335 45 W HA -0.032 4.626 4.660 -0.003 0.000 0.311 45 W C 3.112 179.642 176.519 0.019 0.000 1.213 45 W CA 1.496 58.846 57.345 0.009 0.000 1.274 45 W CB -0.232 29.230 29.460 0.004 0.000 1.148 45 W HN 0.246 nan 8.180 nan 0.000 0.498 46 Q N -0.669 119.279 119.800 0.247 0.000 2.172 46 Q HA -0.103 4.234 4.340 -0.006 0.000 0.200 46 Q C 2.380 178.467 176.000 0.145 0.000 0.964 46 Q CA 1.315 57.217 55.803 0.165 0.000 0.855 46 Q CB -0.497 28.306 28.738 0.108 0.000 0.918 46 Q HN 0.300 nan 8.270 nan 0.000 0.444 47 A N 1.385 124.279 122.820 0.123 0.000 1.877 47 A HA -0.257 4.060 4.320 -0.006 0.000 0.216 47 A C 1.888 179.479 177.584 0.012 0.000 1.186 47 A CA 1.614 53.706 52.037 0.092 0.000 0.620 47 A CB -0.551 18.487 19.000 0.063 0.000 0.822 47 A HN 0.398 nan 8.150 nan 0.000 0.443 48 E N -0.520 119.668 120.200 -0.020 0.000 2.160 48 E HA -0.271 4.075 4.350 -0.006 0.000 0.195 48 E C 1.934 178.523 176.600 -0.019 0.000 0.991 48 E CA 1.445 57.804 56.400 -0.068 0.000 0.810 48 E CB -0.060 29.540 29.700 -0.167 0.000 0.742 48 E HN 0.706 nan 8.360 nan 0.000 0.466 49 E N 0.420 120.645 120.200 0.042 0.000 2.072 49 E HA -0.162 4.184 4.350 -0.006 0.000 0.191 49 E C 1.778 178.400 176.600 0.037 0.000 0.985 49 E CA 1.467 57.906 56.400 0.065 0.000 0.801 49 E CB -0.306 29.460 29.700 0.111 0.000 0.750 49 E HN 0.295 nan 8.360 nan 0.000 0.452 50 A N 0.430 123.265 122.820 0.025 0.000 1.865 50 A HA -0.184 4.132 4.320 -0.006 0.000 0.217 50 A C 2.544 180.040 177.584 -0.147 0.000 1.191 50 A CA 1.864 53.856 52.037 -0.075 0.000 0.623 50 A CB -1.091 17.769 19.000 -0.234 0.000 0.826 50 A HN 0.216 nan 8.150 nan 0.000 0.444 51 V N 0.451 120.273 119.914 -0.154 0.000 2.278 51 V HA -0.333 3.783 4.120 -0.006 0.000 0.251 51 V C 2.342 178.433 176.094 -0.005 0.000 1.062 51 V CA 2.720 64.936 62.300 -0.140 0.000 1.038 51 V CB -0.875 30.873 31.823 -0.126 0.000 0.646 51 V HN 0.729 nan 8.190 nan 0.000 0.447 52 D N -0.682 119.726 120.400 0.014 0.000 2.178 52 D HA -0.105 4.532 4.640 -0.006 0.000 0.202 52 D C 1.937 178.266 176.300 0.049 0.000 0.974 52 D CA 0.961 54.990 54.000 0.048 0.000 0.841 52 D CB -0.119 40.704 40.800 0.039 0.000 0.953 52 D HN 0.461 nan 8.370 nan 0.000 0.478 53 I N 0.102 120.691 120.570 0.033 0.000 2.315 53 I HA -0.191 3.975 4.170 -0.006 0.000 0.248 53 I C 2.283 178.423 176.117 0.039 0.000 1.117 53 I CA 0.953 62.276 61.300 0.038 0.000 1.404 53 I CB -0.090 37.934 38.000 0.040 0.000 1.071 53 I HN 0.046 nan 8.210 nan 0.000 0.419 54 A N 0.320 123.156 122.820 0.027 0.000 1.930 54 A HA -0.154 4.162 4.320 -0.006 0.000 0.215 54 A C 2.408 180.064 177.584 0.119 0.000 1.176 54 A CA 0.980 53.045 52.037 0.046 0.000 0.632 54 A CB -0.477 18.512 19.000 -0.018 0.000 0.819 54 A HN 0.273 nan 8.150 nan 0.000 0.445 55 R N -0.038 120.572 120.500 0.184 0.000 2.127 55 R HA -0.134 4.203 4.340 -0.006 0.000 0.238 55 R C 1.777 178.104 176.300 0.046 0.000 1.134 55 R CA 1.597 57.786 56.100 0.149 0.000 0.975 55 R CB -0.246 30.142 30.300 0.147 0.000 0.865 55 R HN 0.565 nan 8.270 nan 0.000 0.447 56 N N 0.430 119.162 118.700 0.053 0.000 2.135 56 N HA -0.144 4.593 4.740 -0.006 0.000 0.186 56 N C 1.725 177.262 175.510 0.044 0.000 1.027 56 N CA 1.128 54.202 53.050 0.041 0.000 0.849 56 N CB -0.140 38.371 38.487 0.041 0.000 1.002 56 N HN 0.348 nan 8.380 nan 0.000 0.425 57 Q N 0.816 120.648 119.800 0.054 0.000 2.118 57 Q HA -0.176 4.161 4.340 -0.006 0.000 0.211 57 Q C 2.174 178.227 176.000 0.088 0.000 0.998 57 Q CA 1.454 57.298 55.803 0.069 0.000 0.872 57 Q CB -0.210 28.574 28.738 0.076 0.000 0.925 57 Q HN 0.407 nan 8.270 nan 0.000 0.414 58 I N 0.275 120.875 120.570 0.049 0.000 2.142 58 I HA -0.307 3.859 4.170 -0.006 0.000 0.240 58 I C 2.461 178.613 176.117 0.058 0.000 1.078 58 I CA 1.012 62.322 61.300 0.017 0.000 1.343 58 I CB -0.501 37.391 38.000 -0.181 0.000 1.046 58 I HN 0.206 nan 8.210 nan 0.000 0.405 59 A N 0.516 123.356 122.820 0.034 0.000 1.927 59 A HA -0.299 4.017 4.320 -0.006 0.000 0.220 59 A C 1.867 179.468 177.584 0.029 0.000 1.185 59 A CA 2.490 54.554 52.037 0.045 0.000 0.639 59 A CB -0.765 18.261 19.000 0.042 0.000 0.820 59 A HN 0.407 nan 8.150 nan 0.000 0.451 60 D N -0.570 119.849 120.400 0.031 0.000 2.269 60 D HA -0.054 4.582 4.640 -0.006 0.000 0.208 60 D C 1.768 178.066 176.300 -0.004 0.000 0.963 60 D CA 0.335 54.345 54.000 0.016 0.000 0.864 60 D CB -0.249 40.564 40.800 0.022 0.000 0.936 60 D HN 0.426 nan 8.370 nan 0.000 0.505 61 L N 0.567 121.791 121.223 0.001 0.000 2.056 61 L HA -0.091 4.245 4.340 -0.006 0.000 0.207 61 L C 1.667 178.479 176.870 -0.096 0.000 1.078 61 L CA 1.178 55.987 54.840 -0.053 0.000 0.749 61 L CB 0.122 42.139 42.059 -0.070 0.000 0.901 61 L HN 0.044 nan 8.230 nan 0.000 0.433 62 V N -3.603 116.250 119.914 -0.101 0.000 3.214 62 V HA 0.458 4.574 4.120 -0.006 0.000 0.330 62 V C 1.041 177.063 176.094 -0.120 0.000 1.403 62 V CA 0.255 62.470 62.300 -0.142 0.000 1.143 62 V CB -0.355 31.344 31.823 -0.207 0.000 1.098 62 V HN 0.486 nan 8.190 nan 0.000 0.463 63 G N 0.300 109.059 108.800 -0.069 0.000 2.203 63 G HA2 -0.117 3.839 3.960 -0.006 0.000 0.263 63 G HA3 -0.117 3.839 3.960 -0.006 0.000 0.263 63 G C 0.420 175.305 174.900 -0.025 0.000 1.012 63 G CA 0.667 45.739 45.100 -0.047 0.000 0.749 63 G HN 1.662 nan 8.290 nan 0.000 0.512 64 A N -0.947 121.876 122.820 0.005 0.000 2.239 64 A HA 0.700 5.016 4.320 -0.006 0.000 0.303 64 A C 0.257 177.902 177.584 0.102 0.000 1.114 64 A CA 0.084 52.188 52.037 0.112 0.000 0.871 64 A CB 0.733 19.878 19.000 0.241 0.000 1.201 64 A HN 0.360 nan 8.150 nan 0.000 0.506 65 D N -0.695 119.780 120.400 0.126 0.000 2.163 65 D HA 0.317 4.954 4.640 -0.006 0.000 0.248 65 D C -1.694 174.636 176.300 0.050 0.000 1.035 65 D CA -1.722 52.318 54.000 0.066 0.000 0.872 65 D CB 1.649 42.477 40.800 0.047 0.000 1.183 65 D HN 0.113 nan 8.370 nan 0.000 0.445 66 P HA -0.151 nan 4.420 nan 0.000 0.217 66 P C 0.898 178.182 177.300 -0.027 0.000 1.148 66 P CA 1.014 64.115 63.100 0.001 0.000 0.828 66 P CB 0.236 31.942 31.700 0.010 0.000 0.783 67 R N -0.098 120.390 120.500 -0.021 0.000 2.316 67 R HA -0.019 4.317 4.340 -0.006 0.000 0.202 67 R C 1.781 178.033 176.300 -0.080 0.000 1.029 67 R CA 0.662 56.735 56.100 -0.044 0.000 1.018 67 R CB -0.295 29.986 30.300 -0.033 0.000 0.888 67 R HN 0.412 nan 8.270 nan 0.000 0.471 68 E N 0.038 120.195 120.200 -0.072 0.000 2.472 68 E HA 0.083 4.429 4.350 -0.006 0.000 0.196 68 E C -0.097 176.413 176.600 -0.151 0.000 1.033 68 E CA 0.024 56.334 56.400 -0.151 0.000 0.886 68 E CB 0.575 30.202 29.700 -0.122 0.000 0.944 68 E HN 0.105 nan 8.360 nan 0.000 0.492 69 I N 2.340 122.839 120.570 -0.119 0.000 2.315 69 I HA 0.181 4.347 4.170 -0.006 0.000 0.291 69 I C -0.065 175.853 176.117 -0.331 0.000 1.006 69 I CA -0.542 60.642 61.300 -0.193 0.000 1.265 69 I CB 1.244 39.108 38.000 -0.227 0.000 1.387 69 I HN -0.251 nan 8.210 nan 0.000 0.475 70 V N 7.323 127.040 119.914 -0.328 0.000 2.417 70 V HA 0.372 4.488 4.120 -0.006 0.000 0.291 70 V C -0.079 175.828 176.094 -0.312 0.000 1.024 70 V CA -0.663 61.469 62.300 -0.281 0.000 0.861 70 V CB 1.466 33.178 31.823 -0.185 0.000 0.985 70 V HN 0.359 nan 8.190 nan 0.000 0.436 71 F N 3.612 123.522 119.950 -0.067 0.000 2.456 71 F HA 0.506 5.029 4.527 -0.007 0.000 0.358 71 F C 1.051 176.808 175.800 -0.072 0.000 1.095 71 F CA 0.150 58.108 58.000 -0.071 0.000 1.216 71 F CB 1.497 40.449 39.000 -0.079 0.000 1.125 71 F HN 0.639 nan 8.300 nan 0.000 0.549 72 T N -2.151 112.493 114.554 0.149 0.000 2.831 72 T HA 0.309 4.655 4.350 -0.006 0.000 0.287 72 T C 0.580 175.313 174.700 0.055 0.000 1.070 72 T CA -0.215 61.919 62.100 0.056 0.000 1.010 72 T CB 1.379 70.249 68.868 0.003 0.000 1.264 72 T HN 0.440 nan 8.240 nan 0.000 0.532 73 S N -1.238 114.476 115.700 0.024 0.000 2.575 73 S HA 0.571 5.037 4.470 -0.006 0.000 0.215 73 S C 0.983 175.601 174.600 0.030 0.000 0.966 73 S CA 0.107 58.316 58.200 0.015 0.000 0.911 73 S CB -0.603 62.599 63.200 0.004 0.000 0.780 73 S HN 1.691 nan 8.310 nan 0.000 0.514 74 G N -0.644 108.182 108.800 0.043 0.000 2.328 74 G HA2 0.497 4.453 3.960 -0.006 0.000 0.299 74 G HA3 0.497 4.453 3.960 -0.006 0.000 0.299 74 G C 0.370 175.300 174.900 0.051 0.000 1.435 74 G CA -0.267 44.874 45.100 0.068 0.000 0.865 74 G HN 0.493 nan 8.290 nan 0.000 0.601 75 A N -0.429 122.430 122.820 0.065 0.000 1.940 75 A HA 0.045 4.361 4.320 -0.006 0.000 0.219 75 A C 2.517 180.107 177.584 0.010 0.000 1.176 75 A CA 3.140 55.191 52.037 0.023 0.000 0.631 75 A CB -1.085 17.917 19.000 0.002 0.000 0.814 75 A HN 1.180 nan 8.150 nan 0.000 0.446 76 T N -0.556 114.016 114.554 0.030 0.000 2.665 76 T HA -0.205 4.141 4.350 -0.006 0.000 0.268 76 T C 1.865 176.580 174.700 0.024 0.000 1.035 76 T CA 1.693 63.823 62.100 0.051 0.000 1.151 76 T CB -0.254 68.662 68.868 0.081 0.000 0.862 76 T HN 0.730 nan 8.240 nan 0.000 0.438 77 E N 0.561 120.768 120.200 0.011 0.000 2.077 77 E HA -0.128 4.218 4.350 -0.006 0.000 0.193 77 E C 2.393 178.968 176.600 -0.041 0.000 0.989 77 E CA 1.211 57.604 56.400 -0.012 0.000 0.800 77 E CB -0.078 29.616 29.700 -0.010 0.000 0.746 77 E HN 0.360 nan 8.360 nan 0.000 0.452 78 S N 1.150 116.822 115.700 -0.047 0.000 2.374 78 S HA -0.194 4.272 4.470 -0.006 0.000 0.227 78 S C 1.458 175.997 174.600 -0.101 0.000 1.037 78 S CA 1.533 59.682 58.200 -0.085 0.000 1.024 78 S CB -0.369 62.769 63.200 -0.103 0.000 0.861 78 S HN 0.360 nan 8.310 nan 0.000 0.456 79 D N 1.140 121.508 120.400 -0.053 0.000 2.117 79 D HA -0.034 4.603 4.640 -0.006 0.000 0.198 79 D C 1.787 178.003 176.300 -0.140 0.000 0.982 79 D CA 0.931 54.882 54.000 -0.082 0.000 0.828 79 D CB -0.670 40.162 40.800 0.052 0.000 0.967 79 D HN 0.305 nan 8.370 nan 0.000 0.464 80 N N 0.626 119.279 118.700 -0.078 0.000 2.058 80 N HA -0.089 4.647 4.740 -0.006 0.000 0.191 80 N C 1.901 177.341 175.510 -0.117 0.000 1.037 80 N CA 0.414 53.415 53.050 -0.082 0.000 0.848 80 N CB -0.341 38.119 38.487 -0.044 0.000 1.021 80 N HN 0.092 nan 8.380 nan 0.000 0.422 81 L N 0.428 121.582 121.223 -0.115 0.000 1.971 81 L HA -0.250 4.086 4.340 -0.006 0.000 0.215 81 L C 2.151 178.923 176.870 -0.163 0.000 1.072 81 L CA 1.743 56.508 54.840 -0.125 0.000 0.758 81 L CB -0.626 41.361 42.059 -0.120 0.000 0.889 81 L HN 0.244 nan 8.230 nan 0.000 0.433 82 A N -0.070 122.612 122.820 -0.230 0.000 1.873 82 A HA -0.257 4.060 4.320 -0.006 0.000 0.218 82 A C 2.078 179.490 177.584 -0.287 0.000 1.193 82 A CA 2.148 54.004 52.037 -0.302 0.000 0.629 82 A CB -0.751 17.920 19.000 -0.549 0.000 0.826 82 A HN 0.506 nan 8.150 nan 0.000 0.447 83 I N -0.830 119.545 120.570 -0.324 0.000 2.235 83 I HA -0.206 3.961 4.170 -0.006 0.000 0.241 83 I C 2.433 178.433 176.117 -0.195 0.000 1.085 83 I CA 1.523 62.675 61.300 -0.246 0.000 1.378 83 I CB -0.224 37.640 38.000 -0.225 0.000 1.076 83 I HN 0.285 nan 8.210 nan 0.000 0.415 84 K N 0.771 121.063 120.400 -0.180 0.000 2.103 84 K HA -0.024 4.293 4.320 -0.006 0.000 0.204 84 K C 2.165 178.702 176.600 -0.105 0.000 1.052 84 K CA 1.289 57.473 56.287 -0.172 0.000 0.945 84 K CB -0.480 31.947 32.500 -0.122 0.000 0.722 84 K HN 0.373 nan 8.250 nan 0.000 0.443 85 G N 1.670 110.416 108.800 -0.090 0.000 2.446 85 G HA2 -0.285 3.672 3.960 -0.006 0.000 0.217 85 G HA3 -0.285 3.672 3.960 -0.006 0.000 0.217 85 G C 1.683 176.580 174.900 -0.006 0.000 1.168 85 G CA 1.039 46.106 45.100 -0.053 0.000 0.771 85 G HN 0.356 nan 8.290 nan 0.000 0.551 86 A N 1.046 123.863 122.820 -0.005 0.000 1.897 86 A HA 0.380 4.696 4.320 -0.006 0.000 0.215 86 A C 2.824 180.536 177.584 0.214 0.000 1.181 86 A CA 2.067 54.183 52.037 0.132 0.000 0.620 86 A CB -0.812 18.265 19.000 0.128 0.000 0.821 86 A HN 0.797 nan 8.150 nan 0.000 0.443 87 A N 0.267 123.120 122.820 0.056 0.000 1.940 87 A HA -0.211 4.105 4.320 -0.006 0.000 0.219 87 A C 1.983 179.687 177.584 0.200 0.000 1.176 87 A CA 1.756 53.813 52.037 0.033 0.000 0.631 87 A CB -0.618 18.123 19.000 -0.431 0.000 0.814 87 A HN 0.586 nan 8.150 nan 0.000 0.446 88 N N -1.587 117.187 118.700 0.122 0.000 2.250 88 N HA -0.070 4.667 4.740 -0.006 0.000 0.181 88 N C 1.528 177.112 175.510 0.123 0.000 1.017 88 N CA 1.239 54.401 53.050 0.187 0.000 0.866 88 N CB -0.311 38.245 38.487 0.116 0.000 0.985 88 N HN 0.556 nan 8.380 nan 0.000 0.429 89 F N 0.534 120.436 119.950 -0.081 0.000 2.186 89 F HA -0.109 4.415 4.527 -0.005 0.000 0.299 89 F C 1.210 176.811 175.800 -0.332 0.000 1.090 89 F CA 1.243 59.078 58.000 -0.274 0.000 1.307 89 F CB -0.048 38.656 39.000 -0.494 0.000 1.019 89 F HN -0.000 nan 8.300 nan 0.000 0.489 90 Y N 0.481 120.925 120.300 0.239 0.000 2.485 90 Y HA 0.042 4.588 4.550 -0.006 0.000 0.260 90 Y C 2.111 178.073 175.900 0.103 0.000 1.173 90 Y CA 0.005 58.205 58.100 0.166 0.000 1.252 90 Y CB -0.477 38.111 38.460 0.214 0.000 1.123 90 Y HN 0.220 nan 8.280 nan 0.000 0.524 91 Q N 0.661 120.585 119.800 0.206 0.000 2.308 91 Q HA -0.213 4.123 4.340 -0.006 0.000 0.209 91 Q C 1.221 177.258 176.000 0.061 0.000 0.985 91 Q CA 1.471 57.371 55.803 0.162 0.000 0.881 91 Q CB -0.340 28.477 28.738 0.132 0.000 0.917 91 Q HN 0.392 nan 8.270 nan 0.000 0.443 92 K N 0.768 121.190 120.400 0.038 0.000 2.366 92 K HA -0.003 4.313 4.320 -0.006 0.000 0.198 92 K C 1.520 178.145 176.600 0.043 0.000 1.044 92 K CA 0.775 57.069 56.287 0.011 0.000 0.973 92 K CB 0.170 32.656 32.500 -0.024 0.000 0.767 92 K HN 0.200 nan 8.250 nan 0.000 0.475 93 K N 0.125 120.581 120.400 0.095 0.000 2.418 93 K HA 0.042 4.358 4.320 -0.006 0.000 0.195 93 K C 0.476 177.120 176.600 0.074 0.000 1.035 93 K CA 0.213 56.553 56.287 0.089 0.000 1.003 93 K CB 0.736 33.308 32.500 0.119 0.000 0.793 93 K HN 0.226 nan 8.250 nan 0.000 0.494 94 G N 0.200 109.047 108.800 0.079 0.000 2.353 94 G HA2 -0.004 3.953 3.960 -0.006 0.000 0.308 94 G HA3 -0.004 3.953 3.960 -0.006 0.000 0.308 94 G C -1.055 173.903 174.900 0.096 0.000 1.418 94 G CA -0.812 44.331 45.100 0.071 0.000 0.966 94 G HN -0.060 nan 8.290 nan 0.000 0.638 95 K N -0.264 120.185 120.400 0.082 0.000 2.506 95 K HA 0.111 4.428 4.320 -0.006 0.000 0.204 95 K C 0.186 176.937 176.600 0.252 0.000 1.045 95 K CA -0.396 55.942 56.287 0.085 0.000 1.074 95 K CB 0.620 33.008 32.500 -0.187 0.000 0.842 95 K HN 0.621 nan 8.250 nan 0.000 0.514 96 H N 0.882 120.020 119.070 0.113 0.000 2.489 96 H HA 0.386 4.938 4.556 -0.006 0.000 0.322 96 H C -0.854 174.526 175.328 0.087 0.000 1.091 96 H CA -0.218 55.882 56.048 0.087 0.000 1.291 96 H CB 0.732 30.518 29.762 0.039 0.000 1.436 96 H HN -0.033 nan 8.280 nan 0.000 0.480 97 I N 5.759 126.087 120.570 -0.402 0.000 2.785 97 I HA 0.319 4.485 4.170 -0.006 0.000 0.302 97 I C -0.551 175.236 176.117 -0.549 0.000 1.069 97 I CA -0.905 60.172 61.300 -0.372 0.000 1.045 97 I CB 2.578 40.472 38.000 -0.176 0.000 1.236 97 I HN 0.462 nan 8.210 nan 0.000 0.429 98 I N 2.801 123.153 120.570 -0.362 0.000 2.545 98 I HA 0.554 4.720 4.170 -0.006 0.000 0.292 98 I C -0.265 175.757 176.117 -0.157 0.000 1.040 98 I CA -0.286 60.852 61.300 -0.270 0.000 1.068 98 I CB 2.340 40.228 38.000 -0.186 0.000 1.251 98 I HN 0.562 nan 8.210 nan 0.000 0.424 99 T N 2.431 116.894 114.554 -0.152 0.000 2.681 99 T HA 0.479 4.825 4.350 -0.006 0.000 0.296 99 T C -1.222 173.500 174.700 0.037 0.000 1.157 99 T CA -0.447 61.632 62.100 -0.035 0.000 1.025 99 T CB 1.897 70.756 68.868 -0.015 0.000 1.441 99 T HN 0.645 nan 8.240 nan 0.000 0.504 100 S N 0.386 116.152 115.700 0.110 0.000 2.509 100 S HA 0.390 4.857 4.470 -0.006 0.000 0.297 100 S C 0.893 175.620 174.600 0.212 0.000 1.118 100 S CA -0.455 57.828 58.200 0.140 0.000 1.074 100 S CB 1.387 64.652 63.200 0.108 0.000 1.038 100 S HN 0.889 nan 8.310 nan 0.000 0.498 101 K N 1.842 122.366 120.400 0.208 0.000 2.515 101 K HA -0.044 4.272 4.320 -0.006 0.000 0.196 101 K C 1.019 177.753 176.600 0.222 0.000 1.038 101 K CA 1.585 58.000 56.287 0.213 0.000 0.967 101 K CB -0.502 32.092 32.500 0.156 0.000 0.780 101 K HN 0.766 nan 8.250 nan 0.000 0.483 102 T N -2.096 112.572 114.554 0.189 0.000 3.129 102 T HA 0.191 4.538 4.350 -0.006 0.000 0.267 102 T C -0.049 174.766 174.700 0.191 0.000 1.018 102 T CA -0.704 61.492 62.100 0.160 0.000 0.903 102 T CB 0.141 69.038 68.868 0.048 0.000 1.067 102 T HN 0.030 nan 8.240 nan 0.000 0.549 103 E N 2.096 122.439 120.200 0.237 0.000 2.408 103 E HA 0.103 4.450 4.350 -0.006 0.000 0.259 103 E C 0.004 176.790 176.600 0.309 0.000 1.110 103 E CA -0.067 56.474 56.400 0.234 0.000 0.929 103 E CB 0.497 30.326 29.700 0.215 0.000 0.971 103 E HN 0.611 nan 8.360 nan 0.000 0.438 104 H N 1.601 120.784 119.070 0.188 0.000 2.913 104 H HA -0.046 4.507 4.556 -0.005 0.000 0.365 104 H C 1.152 176.585 175.328 0.175 0.000 1.155 104 H CA 0.375 56.543 56.048 0.200 0.000 1.417 104 H CB 0.755 30.596 29.762 0.131 0.000 1.386 104 H HN 0.188 nan 8.280 nan 0.000 0.614 105 K N 3.195 123.295 120.400 -0.499 0.000 2.152 105 K HA -0.151 4.165 4.320 -0.006 0.000 0.206 105 K C 2.099 178.695 176.600 -0.008 0.000 1.048 105 K CA 1.232 57.355 56.287 -0.272 0.000 0.933 105 K CB -0.663 31.632 32.500 -0.342 0.000 0.721 105 K HN 0.711 nan 8.250 nan 0.000 0.447 106 A N 0.895 123.881 122.820 0.276 0.000 1.883 106 A HA -0.158 4.159 4.320 -0.006 0.000 0.217 106 A C 2.520 180.194 177.584 0.150 0.000 1.186 106 A CA 1.913 54.098 52.037 0.247 0.000 0.624 106 A CB -0.675 18.507 19.000 0.304 0.000 0.822 106 A HN 0.080 nan 8.150 nan 0.000 0.444 107 V N -0.055 119.972 119.914 0.188 0.000 2.307 107 V HA -0.215 3.901 4.120 -0.006 0.000 0.245 107 V C 2.577 178.742 176.094 0.119 0.000 1.045 107 V CA 1.840 64.227 62.300 0.143 0.000 1.024 107 V CB -0.678 31.260 31.823 0.192 0.000 0.651 107 V HN 0.556 nan 8.190 nan 0.000 0.449 108 L N -0.346 120.946 121.223 0.114 0.000 2.005 108 L HA -0.162 4.174 4.340 -0.006 0.000 0.207 108 L C 2.410 179.318 176.870 0.063 0.000 1.072 108 L CA 1.674 56.580 54.840 0.111 0.000 0.744 108 L CB -0.808 41.242 42.059 -0.016 0.000 0.895 108 L HN 0.319 nan 8.230 nan 0.000 0.433 109 D N -0.619 119.782 120.400 0.002 0.000 2.178 109 D HA -0.146 4.491 4.640 -0.006 0.000 0.201 109 D C 2.132 178.443 176.300 0.018 0.000 0.980 109 D CA 1.404 55.400 54.000 -0.007 0.000 0.842 109 D CB -0.098 40.687 40.800 -0.026 0.000 0.948 109 D HN 0.260 nan 8.370 nan 0.000 0.472 110 T N -0.065 114.503 114.554 0.023 0.000 2.737 110 T HA -0.124 4.222 4.350 -0.006 0.000 0.265 110 T C 2.229 176.924 174.700 -0.009 0.000 1.038 110 T CA 0.850 62.949 62.100 -0.002 0.000 1.144 110 T CB -0.406 68.450 68.868 -0.019 0.000 0.866 110 T HN 0.240 nan 8.240 nan 0.000 0.434 111 C N 0.999 120.314 119.300 0.024 0.000 2.413 111 C HA -0.014 4.443 4.460 -0.006 0.000 0.277 111 C C 2.841 177.890 174.990 0.099 0.000 1.265 111 C CA 0.607 59.643 59.018 0.031 0.000 1.752 111 C CB -0.949 26.826 27.740 0.058 0.000 1.998 111 C HN 0.527 nan 8.230 nan 0.000 0.489 112 R N 0.753 121.332 120.500 0.132 0.000 2.092 112 R HA -0.170 4.166 4.340 -0.006 0.000 0.231 112 R C 2.247 178.593 176.300 0.077 0.000 1.119 112 R CA 1.678 57.851 56.100 0.121 0.000 0.970 112 R CB -0.345 29.992 30.300 0.062 0.000 0.864 112 R HN 0.532 nan 8.270 nan 0.000 0.440 113 Q N 0.621 120.448 119.800 0.046 0.000 2.124 113 Q HA -0.100 4.237 4.340 -0.006 0.000 0.202 113 Q C 1.854 177.888 176.000 0.057 0.000 0.977 113 Q CA 1.609 57.436 55.803 0.039 0.000 0.850 113 Q CB -0.166 28.582 28.738 0.016 0.000 0.901 113 Q HN 0.466 nan 8.270 nan 0.000 0.429 114 L N -0.031 121.208 121.223 0.026 0.000 2.141 114 L HA -0.108 4.229 4.340 -0.006 0.000 0.209 114 L C 2.221 179.234 176.870 0.238 0.000 1.094 114 L CA 1.204 56.064 54.840 0.034 0.000 0.763 114 L CB -0.364 41.532 42.059 -0.273 0.000 0.908 114 L HN 0.318 nan 8.230 nan 0.000 0.437 115 E N 0.073 120.376 120.200 0.171 0.000 2.153 115 E HA -0.215 4.132 4.350 -0.006 0.000 0.194 115 E C 2.297 178.986 176.600 0.147 0.000 0.988 115 E CA 0.872 57.380 56.400 0.180 0.000 0.811 115 E CB 0.045 29.840 29.700 0.159 0.000 0.746 115 E HN 0.394 nan 8.360 nan 0.000 0.466 116 R N 0.674 121.247 120.500 0.122 0.000 2.092 116 R HA -0.112 4.224 4.340 -0.006 0.000 0.231 116 R C 1.836 178.200 176.300 0.108 0.000 1.119 116 R CA 1.150 57.306 56.100 0.094 0.000 0.970 116 R CB -0.013 30.329 30.300 0.070 0.000 0.864 116 R HN 0.159 nan 8.270 nan 0.000 0.440 117 E N -1.111 119.193 120.200 0.173 0.000 2.482 117 E HA 0.021 4.368 4.350 -0.006 0.000 0.196 117 E C 0.690 177.363 176.600 0.122 0.000 1.047 117 E CA 0.517 57.033 56.400 0.194 0.000 0.869 117 E CB 0.577 30.458 29.700 0.303 0.000 0.836 117 E HN 0.560 nan 8.360 nan 0.000 0.520 118 G N 0.267 109.130 108.800 0.104 0.000 2.183 118 G HA2 -0.196 3.760 3.960 -0.006 0.000 0.168 118 G HA3 -0.196 3.760 3.960 -0.006 0.000 0.168 118 G C -0.120 174.691 174.900 -0.148 0.000 1.008 118 G CA -0.707 44.356 45.100 -0.061 0.000 0.677 118 G HN 0.114 nan 8.290 nan 0.000 0.498 119 F N 1.309 121.279 119.950 0.034 0.000 2.371 119 F HA 0.600 5.123 4.527 -0.006 0.000 0.329 119 F C 0.831 176.660 175.800 0.050 0.000 1.107 119 F CA -0.431 57.593 58.000 0.039 0.000 1.137 119 F CB 1.119 40.135 39.000 0.026 0.000 1.214 119 F HN 0.074 nan 8.300 nan 0.000 0.536 120 E N 1.852 122.200 120.200 0.245 0.000 2.151 120 E HA 0.548 4.894 4.350 -0.006 0.000 0.275 120 E C -1.803 174.907 176.600 0.185 0.000 0.936 120 E CA -0.549 55.976 56.400 0.207 0.000 0.777 120 E CB 1.557 31.381 29.700 0.208 0.000 1.108 120 E HN 0.436 nan 8.360 nan 0.000 0.401 121 V N 3.925 123.889 119.914 0.084 0.000 2.483 121 V HA 0.258 4.374 4.120 -0.006 0.000 0.297 121 V C -0.244 175.743 176.094 -0.178 0.000 1.027 121 V CA -0.781 61.428 62.300 -0.151 0.000 0.855 121 V CB 1.945 33.575 31.823 -0.321 0.000 0.995 121 V HN 0.736 nan 8.190 nan 0.000 0.424 122 T N 5.021 119.472 114.554 -0.172 0.000 2.743 122 T HA 0.500 4.846 4.350 -0.006 0.000 0.293 122 T C -0.767 173.804 174.700 -0.215 0.000 0.945 122 T CA 0.068 62.137 62.100 -0.052 0.000 1.030 122 T CB 0.150 69.088 68.868 0.118 0.000 0.912 122 T HN 0.436 nan 8.240 nan 0.000 0.483 123 Y N 3.362 123.695 120.300 0.054 0.000 2.434 123 Y HA 0.407 4.953 4.550 -0.006 0.000 0.341 123 Y C 0.366 176.294 175.900 0.045 0.000 0.965 123 Y CA -1.004 57.123 58.100 0.045 0.000 1.205 123 Y CB 0.225 38.710 38.460 0.041 0.000 1.121 123 Y HN 0.434 nan 8.280 nan 0.000 0.507 124 L N 3.733 125.041 121.223 0.142 0.000 2.367 124 L HA 0.463 4.799 4.340 -0.006 0.000 0.275 124 L C 0.685 177.617 176.870 0.103 0.000 1.129 124 L CA -0.614 54.286 54.840 0.101 0.000 0.839 124 L CB 0.657 42.752 42.059 0.060 0.000 1.133 124 L HN 0.674 nan 8.230 nan 0.000 0.453 125 A N 6.058 128.927 122.820 0.082 0.000 2.425 125 A HA 0.550 4.866 4.320 -0.006 0.000 0.249 125 A C -2.101 175.512 177.584 0.048 0.000 1.084 125 A CA -1.011 51.065 52.037 0.064 0.000 0.781 125 A CB -0.272 18.758 19.000 0.049 0.000 1.019 125 A HN 0.510 nan 8.150 nan 0.000 0.490 126 P HA 0.272 nan 4.420 nan 0.000 0.278 126 P C -0.515 176.794 177.300 0.014 0.000 1.266 126 P CA -0.418 62.699 63.100 0.027 0.000 0.807 126 P CB 0.675 32.389 31.700 0.023 0.000 1.094 127 Q N -0.290 119.515 119.800 0.008 0.000 2.414 127 Q HA 0.202 4.538 4.340 -0.006 0.000 0.206 127 Q C 1.520 177.513 176.000 -0.011 0.000 1.058 127 Q CA -0.388 55.415 55.803 -0.000 0.000 1.025 127 Q CB 0.366 29.104 28.738 0.001 0.000 1.196 127 Q HN 0.258 nan 8.270 nan 0.000 0.586 128 R N 0.744 121.232 120.500 -0.020 0.000 2.152 128 R HA -0.152 4.185 4.340 -0.006 0.000 0.232 128 R C 1.342 177.617 176.300 -0.042 0.000 1.117 128 R CA 1.838 57.917 56.100 -0.035 0.000 0.981 128 R CB -0.034 30.241 30.300 -0.042 0.000 0.870 128 R HN 0.618 nan 8.270 nan 0.000 0.451 129 N N -1.753 116.927 118.700 -0.034 0.000 2.412 129 N HA 0.101 4.838 4.740 -0.006 0.000 0.184 129 N C 1.039 176.529 175.510 -0.033 0.000 1.101 129 N CA 0.952 53.978 53.050 -0.040 0.000 0.881 129 N CB 0.569 39.038 38.487 -0.031 0.000 0.969 129 N HN 0.250 nan 8.380 nan 0.000 0.459 130 G N -0.178 108.609 108.800 -0.021 0.000 2.259 130 G HA2 -0.197 3.759 3.960 -0.006 0.000 0.217 130 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.217 130 G C -0.148 174.755 174.900 0.004 0.000 1.001 130 G CA 0.026 45.117 45.100 -0.014 0.000 0.627 130 G HN 0.225 nan 8.290 nan 0.000 0.501 131 I N 3.077 123.652 120.570 0.009 0.000 2.692 131 I HA 0.204 4.370 4.170 -0.006 0.000 0.284 131 I C 1.132 177.261 176.117 0.019 0.000 1.159 131 I CA -0.525 60.787 61.300 0.020 0.000 1.423 131 I CB 0.167 38.181 38.000 0.024 0.000 1.380 131 I HN 0.021 nan 8.210 nan 0.000 0.580 132 I N 4.307 124.891 120.570 0.023 0.000 2.474 132 I HA 0.055 4.222 4.170 -0.006 0.000 0.287 132 I C 0.581 176.704 176.117 0.010 0.000 1.048 132 I CA -0.225 61.086 61.300 0.019 0.000 1.383 132 I CB 0.376 38.387 38.000 0.019 0.000 1.412 132 I HN 0.479 nan 8.210 nan 0.000 0.531 133 D N 5.989 126.394 120.400 0.009 0.000 2.338 133 D HA 0.107 4.743 4.640 -0.006 0.000 0.255 133 D C 1.168 177.466 176.300 -0.004 0.000 1.237 133 D CA -0.042 53.961 54.000 0.004 0.000 0.883 133 D CB 0.900 41.704 40.800 0.007 0.000 1.087 133 D HN 0.389 nan 8.370 nan 0.000 0.485 134 L N 3.518 124.735 121.223 -0.010 0.000 2.131 134 L HA -0.156 4.180 4.340 -0.006 0.000 0.210 134 L C 2.110 178.968 176.870 -0.020 0.000 1.092 134 L CA 0.773 55.599 54.840 -0.023 0.000 0.759 134 L CB -0.232 41.811 42.059 -0.027 0.000 0.903 134 L HN 0.243 nan 8.230 nan 0.000 0.435 135 K N 0.247 120.640 120.400 -0.012 0.000 2.228 135 K HA -0.070 4.247 4.320 -0.006 0.000 0.202 135 K C 1.803 178.401 176.600 -0.004 0.000 1.051 135 K CA 0.843 57.125 56.287 -0.009 0.000 0.960 135 K CB -0.106 32.391 32.500 -0.005 0.000 0.743 135 K HN 0.414 nan 8.250 nan 0.000 0.458 136 E N 0.626 120.827 120.200 0.000 0.000 2.152 136 E HA -0.113 4.233 4.350 -0.006 0.000 0.192 136 E C 1.814 178.418 176.600 0.007 0.000 0.983 136 E CA 0.325 56.729 56.400 0.007 0.000 0.818 136 E CB -0.071 29.636 29.700 0.013 0.000 0.758 136 E HN 0.014 nan 8.360 nan 0.000 0.467 137 L N 1.694 122.914 121.223 -0.004 0.000 2.046 137 L HA -0.182 4.155 4.340 -0.006 0.000 0.208 137 L C 2.227 179.089 176.870 -0.014 0.000 1.077 137 L CA 1.909 56.740 54.840 -0.015 0.000 0.747 137 L CB -0.301 41.734 42.059 -0.041 0.000 0.896 137 L HN 0.060 nan 8.230 nan 0.000 0.432 138 E N -0.498 119.693 120.200 -0.016 0.000 2.106 138 E HA -0.187 4.160 4.350 -0.006 0.000 0.192 138 E C 2.001 178.601 176.600 0.000 0.000 0.984 138 E CA 0.984 57.376 56.400 -0.013 0.000 0.806 138 E CB -0.186 29.504 29.700 -0.017 0.000 0.750 138 E HN 0.575 nan 8.360 nan 0.000 0.458 139 A N 0.657 123.479 122.820 0.004 0.000 2.121 139 A HA 0.053 4.369 4.320 -0.006 0.000 0.218 139 A C 2.190 179.785 177.584 0.019 0.000 1.154 139 A CA 1.347 53.389 52.037 0.008 0.000 0.679 139 A CB -0.374 18.630 19.000 0.007 0.000 0.795 139 A HN 0.409 nan 8.150 nan 0.000 0.458 140 A N -0.638 122.203 122.820 0.035 0.000 1.984 140 A HA 0.320 4.637 4.320 -0.006 0.000 0.214 140 A C 1.235 178.891 177.584 0.120 0.000 1.173 140 A CA 0.118 52.202 52.037 0.078 0.000 0.673 140 A CB -0.323 18.734 19.000 0.094 0.000 0.830 140 A HN 0.496 nan 8.150 nan 0.000 0.453 141 M N 0.770 120.417 119.600 0.077 0.000 2.251 141 M HA 0.176 4.652 4.480 -0.006 0.000 0.343 141 M C 0.296 176.634 176.300 0.063 0.000 1.245 141 M CA 0.834 56.183 55.300 0.082 0.000 1.061 141 M CB 0.214 32.829 32.600 0.025 0.000 1.723 141 M HN 0.299 nan 8.290 nan 0.000 0.449 142 R N 1.178 121.731 120.500 0.088 0.000 3.018 142 R HA 0.279 4.616 4.340 -0.006 0.000 0.243 142 R C 0.146 176.467 176.300 0.035 0.000 1.315 142 R CA -0.972 55.146 56.100 0.030 0.000 1.039 142 R CB 0.744 31.021 30.300 -0.038 0.000 1.315 142 R HN 0.533 nan 8.270 nan 0.000 0.492 143 D N 0.760 121.168 120.400 0.013 0.000 2.097 143 D HA -0.156 4.480 4.640 -0.006 0.000 0.195 143 D C 0.783 177.104 176.300 0.034 0.000 0.989 143 D CA 1.573 55.583 54.000 0.016 0.000 0.827 143 D CB 0.055 40.858 40.800 0.005 0.000 0.966 143 D HN 0.528 nan 8.370 nan 0.000 0.456 144 D N -0.506 119.919 120.400 0.041 0.000 2.336 144 D HA -0.025 4.611 4.640 -0.006 0.000 0.228 144 D C -0.246 176.136 176.300 0.138 0.000 1.120 144 D CA 0.082 54.122 54.000 0.067 0.000 0.839 144 D CB -0.515 40.311 40.800 0.042 0.000 0.932 144 D HN -0.069 nan 8.370 nan 0.000 0.509 145 T N 1.475 116.128 114.554 0.164 0.000 2.851 145 T HA 0.298 4.644 4.350 -0.006 0.000 0.298 145 T C 1.449 176.198 174.700 0.081 0.000 0.977 145 T CA -0.440 61.772 62.100 0.186 0.000 1.126 145 T CB 1.139 70.119 68.868 0.187 0.000 0.916 145 T HN 0.278 nan 8.240 nan 0.000 0.529 146 I N 0.482 121.090 120.570 0.063 0.000 4.327 146 I HA 0.572 4.738 4.170 -0.006 0.000 0.331 146 I C -0.461 175.663 176.117 0.011 0.000 1.348 146 I CA -0.301 61.026 61.300 0.045 0.000 1.152 146 I CB 0.549 38.626 38.000 0.129 0.000 1.151 146 I HN 0.327 nan 8.210 nan 0.000 0.410 147 L N 1.264 122.485 121.223 -0.003 0.000 2.591 147 L HA 0.672 5.009 4.340 -0.006 0.000 0.257 147 L C -1.942 174.919 176.870 -0.013 0.000 0.935 147 L CA -0.474 54.372 54.840 0.010 0.000 0.873 147 L CB 2.262 44.336 42.059 0.026 0.000 1.397 147 L HN -0.128 nan 8.230 nan 0.000 0.414 148 V N 2.866 122.817 119.914 0.062 0.000 2.638 148 V HA 0.752 4.868 4.120 -0.006 0.000 0.306 148 V C -0.642 175.597 176.094 0.242 0.000 1.052 148 V CA -0.397 61.942 62.300 0.065 0.000 0.885 148 V CB 2.027 33.825 31.823 -0.041 0.000 0.999 148 V HN 0.805 nan 8.190 nan 0.000 0.424 149 S N 5.987 121.801 115.700 0.191 0.000 2.707 149 S HA 0.779 5.245 4.470 -0.006 0.000 0.312 149 S C -1.029 173.704 174.600 0.222 0.000 1.116 149 S CA -0.364 57.999 58.200 0.272 0.000 1.078 149 S CB 0.329 63.708 63.200 0.298 0.000 0.997 149 S HN 0.551 nan 8.310 nan 0.000 0.477 150 I N 5.901 126.650 120.570 0.297 0.000 2.534 150 I HA 0.380 4.547 4.170 -0.006 0.000 0.288 150 I C 0.187 176.394 176.117 0.150 0.000 1.077 150 I CA -0.769 60.660 61.300 0.214 0.000 1.051 150 I CB 2.166 40.283 38.000 0.196 0.000 1.234 150 I HN 0.659 nan 8.210 nan 0.000 0.425 151 M N 3.998 123.658 119.600 0.100 0.000 2.241 151 M HA 0.283 4.759 4.480 -0.006 0.000 0.335 151 M C 0.593 176.967 176.300 0.123 0.000 1.122 151 M CA 0.222 55.560 55.300 0.064 0.000 1.164 151 M CB 1.124 33.769 32.600 0.075 0.000 1.459 151 M HN 0.707 nan 8.290 nan 0.000 0.461 152 H N 1.575 120.630 119.070 -0.024 0.000 2.268 152 H HA 0.166 4.718 4.556 -0.006 0.000 0.304 152 H C -0.425 174.900 175.328 -0.005 0.000 1.064 152 H CA 0.946 56.985 56.048 -0.015 0.000 1.316 152 H CB 0.571 30.311 29.762 -0.037 0.000 1.386 152 H HN 0.521 nan 8.280 nan 0.000 0.496 153 V N 1.608 121.511 119.914 -0.017 0.000 2.487 153 V HA 0.075 4.191 4.120 -0.006 0.000 0.298 153 V C -0.535 175.546 176.094 -0.023 0.000 1.028 153 V CA -0.729 61.519 62.300 -0.086 0.000 0.860 153 V CB 1.405 33.122 31.823 -0.178 0.000 0.991 153 V HN 0.413 nan 8.190 nan 0.000 0.427 154 N N 3.719 122.410 118.700 -0.014 0.000 2.518 154 N HA 0.086 4.822 4.740 -0.006 0.000 0.266 154 N C 1.247 176.749 175.510 -0.013 0.000 1.196 154 N CA -0.083 52.967 53.050 0.000 0.000 0.947 154 N CB 0.708 39.190 38.487 -0.009 0.000 1.098 154 N HN 0.774 nan 8.380 nan 0.000 0.450 155 N N 1.959 120.664 118.700 0.008 0.000 2.373 155 N HA -0.066 4.671 4.740 -0.006 0.000 0.181 155 N C 0.448 175.950 175.510 -0.013 0.000 1.082 155 N CA 0.580 53.634 53.050 0.007 0.000 0.885 155 N CB 0.259 38.775 38.487 0.049 0.000 0.977 155 N HN 0.631 nan 8.380 nan 0.000 0.462 156 E N 0.810 120.984 120.200 -0.043 0.000 2.110 156 E HA 0.160 4.507 4.350 -0.006 0.000 0.193 156 E C 1.911 178.466 176.600 -0.075 0.000 0.950 156 E CA 0.549 56.903 56.400 -0.077 0.000 0.840 156 E CB 0.231 29.847 29.700 -0.140 0.000 0.809 156 E HN 0.485 nan 8.360 nan 0.000 0.465 157 I N -4.696 115.829 120.570 -0.075 0.000 4.070 157 I HA 0.470 4.636 4.170 -0.006 0.000 0.328 157 I C 1.289 177.366 176.117 -0.067 0.000 1.298 157 I CA 0.537 61.791 61.300 -0.076 0.000 1.173 157 I CB 0.974 38.922 38.000 -0.086 0.000 1.051 157 I HN 0.221 nan 8.210 nan 0.000 0.409 158 G N 1.879 110.646 108.800 -0.055 0.000 2.176 158 G HA2 -0.257 3.700 3.960 -0.006 0.000 0.253 158 G HA3 -0.257 3.700 3.960 -0.006 0.000 0.253 158 G C 0.248 175.113 174.900 -0.057 0.000 0.979 158 G CA 0.219 45.285 45.100 -0.055 0.000 0.641 158 G HN 0.349 nan 8.290 nan 0.000 0.530 159 V N 1.053 120.938 119.914 -0.048 0.000 2.655 159 V HA 0.460 4.576 4.120 -0.006 0.000 0.300 159 V C 0.809 176.890 176.094 -0.022 0.000 1.044 159 V CA 0.023 62.304 62.300 -0.032 0.000 1.095 159 V CB 1.494 33.302 31.823 -0.025 0.000 0.952 159 V HN 0.456 nan 8.190 nan 0.000 0.485 160 V N 7.366 127.274 119.914 -0.009 0.000 2.394 160 V HA 0.432 4.548 4.120 -0.006 0.000 0.282 160 V C 0.143 176.272 176.094 0.058 0.000 1.031 160 V CA -0.743 61.554 62.300 -0.005 0.000 0.881 160 V CB 1.446 33.251 31.823 -0.031 0.000 0.982 160 V HN 0.864 nan 8.190 nan 0.000 0.451 161 Q N 1.848 121.716 119.800 0.114 0.000 2.199 161 Q HA 0.276 4.612 4.340 -0.006 0.000 0.232 161 Q C -0.199 175.877 176.000 0.128 0.000 0.969 161 Q CA -0.580 55.290 55.803 0.112 0.000 0.925 161 Q CB 1.194 30.003 28.738 0.117 0.000 1.198 161 Q HN 0.680 nan 8.270 nan 0.000 0.494 162 D N 1.758 122.200 120.400 0.071 0.000 2.713 162 D HA 0.071 4.708 4.640 -0.006 0.000 0.229 162 D C 1.276 177.603 176.300 0.046 0.000 1.136 162 D CA -0.207 53.819 54.000 0.043 0.000 1.010 162 D CB -0.401 40.403 40.800 0.007 0.000 1.084 162 D HN 0.570 nan 8.370 nan 0.000 0.495 163 I N -1.092 119.516 120.570 0.065 0.000 2.454 163 I HA -0.165 4.002 4.170 -0.006 0.000 0.254 163 I C 1.922 178.104 176.117 0.109 0.000 1.156 163 I CA 0.834 62.206 61.300 0.119 0.000 1.433 163 I CB -0.225 37.737 38.000 -0.063 0.000 1.082 163 I HN 0.102 nan 8.210 nan 0.000 0.432 164 A N 1.786 124.615 122.820 0.015 0.000 1.865 164 A HA -0.061 4.255 4.320 -0.006 0.000 0.217 164 A C 2.601 180.190 177.584 0.008 0.000 1.191 164 A CA 2.241 54.282 52.037 0.006 0.000 0.623 164 A CB -1.122 17.869 19.000 -0.016 0.000 0.826 164 A HN 0.596 nan 8.150 nan 0.000 0.444 165 A N -0.345 122.469 122.820 -0.010 0.000 1.929 165 A HA 0.018 4.334 4.320 -0.006 0.000 0.216 165 A C 2.100 179.642 177.584 -0.070 0.000 1.176 165 A CA 1.346 53.364 52.037 -0.032 0.000 0.628 165 A CB -0.573 18.407 19.000 -0.032 0.000 0.816 165 A HN 0.508 nan 8.150 nan 0.000 0.444 166 I N -0.274 120.233 120.570 -0.105 0.000 2.252 166 I HA -0.179 3.988 4.170 -0.006 0.000 0.245 166 I C 2.698 178.604 176.117 -0.352 0.000 1.102 166 I CA 1.083 62.210 61.300 -0.289 0.000 1.385 166 I CB -0.770 36.965 38.000 -0.442 0.000 1.064 166 I HN 0.383 nan 8.210 nan 0.000 0.414 167 G N 0.630 109.374 108.800 -0.095 0.000 2.440 167 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.218 167 G HA3 -0.217 3.739 3.960 -0.006 0.000 0.218 167 G C 1.557 176.466 174.900 0.014 0.000 1.154 167 G CA 0.515 45.683 45.100 0.113 0.000 0.767 167 G HN 0.345 nan 8.290 nan 0.000 0.552 168 E N 0.125 120.316 120.200 -0.016 0.000 2.077 168 E HA -0.074 4.272 4.350 -0.006 0.000 0.193 168 E C 2.640 179.216 176.600 -0.040 0.000 0.989 168 E CA 0.816 57.203 56.400 -0.020 0.000 0.800 168 E CB -0.268 29.419 29.700 -0.021 0.000 0.746 168 E HN 0.480 nan 8.360 nan 0.000 0.452 169 M N 0.125 119.681 119.600 -0.073 0.000 2.159 169 M HA -0.166 4.310 4.480 -0.006 0.000 0.263 169 M C 2.587 178.840 176.300 -0.078 0.000 1.063 169 M CA 1.057 56.311 55.300 -0.077 0.000 1.110 169 M CB -0.353 32.186 32.600 -0.102 0.000 1.374 169 M HN 0.176 nan 8.290 nan 0.000 0.411 170 C N -0.361 118.876 119.300 -0.105 0.000 2.442 170 C HA -0.131 4.325 4.460 -0.006 0.000 0.279 170 C C 2.739 177.711 174.990 -0.031 0.000 1.237 170 C CA 0.921 59.895 59.018 -0.074 0.000 1.722 170 C CB -0.990 26.706 27.740 -0.072 0.000 2.056 170 C HN 0.504 nan 8.230 nan 0.000 0.469 171 R N 1.567 122.061 120.500 -0.009 0.000 2.113 171 R HA -0.149 4.187 4.340 -0.006 0.000 0.244 171 R C 2.082 178.375 176.300 -0.012 0.000 1.142 171 R CA 2.137 58.235 56.100 -0.002 0.000 0.953 171 R CB -0.779 29.528 30.300 0.011 0.000 0.860 171 R HN 0.509 nan 8.270 nan 0.000 0.438 172 A N -0.029 122.782 122.820 -0.015 0.000 2.125 172 A HA -0.131 4.186 4.320 -0.006 0.000 0.219 172 A C 1.634 179.209 177.584 -0.015 0.000 1.156 172 A CA 1.614 53.643 52.037 -0.014 0.000 0.671 172 A CB -0.281 18.709 19.000 -0.017 0.000 0.794 172 A HN 0.417 nan 8.150 nan 0.000 0.459 173 R N -2.159 118.329 120.500 -0.020 0.000 2.476 173 R HA 0.323 4.659 4.340 -0.006 0.000 0.276 173 R C 1.093 177.380 176.300 -0.023 0.000 0.941 173 R CA 0.443 56.532 56.100 -0.018 0.000 1.088 173 R CB 0.293 30.581 30.300 -0.019 0.000 1.216 173 R HN 0.560 nan 8.270 nan 0.000 0.533 174 G N 1.814 110.596 108.800 -0.030 0.000 2.143 174 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.248 174 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.248 174 G C 0.090 174.942 174.900 -0.080 0.000 0.991 174 G CA -0.044 45.027 45.100 -0.049 0.000 0.689 174 G HN 0.231 nan 8.290 nan 0.000 0.522 175 I N 1.700 122.236 120.570 -0.058 0.000 2.395 175 I HA 0.276 4.443 4.170 -0.006 0.000 0.289 175 I C 0.995 177.084 176.117 -0.045 0.000 1.023 175 I CA -1.008 60.257 61.300 -0.058 0.000 1.350 175 I CB 0.845 38.823 38.000 -0.036 0.000 1.409 175 I HN -0.055 nan 8.210 nan 0.000 0.507 176 I N 6.754 127.284 120.570 -0.067 0.000 2.533 176 I HA -0.067 4.099 4.170 -0.006 0.000 0.284 176 I C -0.321 175.876 176.117 0.134 0.000 1.109 176 I CA 0.090 61.387 61.300 -0.005 0.000 1.412 176 I CB -0.136 37.846 38.000 -0.030 0.000 1.396 176 I HN 0.430 nan 8.210 nan 0.000 0.543 177 Y N 7.551 127.851 120.300 0.000 0.000 2.342 177 Y HA 0.298 4.845 4.550 -0.005 0.000 0.338 177 Y C -0.168 175.774 175.900 0.069 0.000 0.965 177 Y CA -0.989 57.123 58.100 0.019 0.000 1.159 177 Y CB 0.375 38.830 38.460 -0.007 0.000 1.157 177 Y HN 0.540 nan 8.280 nan 0.000 0.486 178 H N 5.642 124.732 119.070 0.034 0.000 2.458 178 H HA 0.660 5.212 4.556 -0.006 0.000 0.330 178 H C -1.627 173.483 175.328 -0.363 0.000 1.111 178 H CA -0.594 55.350 56.048 -0.173 0.000 1.245 178 H CB 1.657 31.390 29.762 -0.049 0.000 1.456 178 H HN 0.506 nan 8.280 nan 0.000 0.488 179 V N 5.263 124.528 119.914 -1.082 0.000 2.483 179 V HA 0.030 4.146 4.120 -0.006 0.000 0.297 179 V C -0.174 175.479 176.094 -0.736 0.000 1.027 179 V CA -0.886 60.915 62.300 -0.832 0.000 0.855 179 V CB 1.604 33.044 31.823 -0.638 0.000 0.995 179 V HN 0.774 nan 8.190 nan 0.000 0.424 180 D N 4.323 124.456 120.400 -0.445 0.000 2.365 180 D HA 0.422 5.058 4.640 -0.006 0.000 0.237 180 D C 0.486 176.769 176.300 -0.028 0.000 1.190 180 D CA -0.069 53.831 54.000 -0.166 0.000 0.867 180 D CB 1.785 42.578 40.800 -0.012 0.000 1.050 180 D HN 0.649 nan 8.370 nan 0.000 0.491 181 A N 3.195 126.041 122.820 0.043 0.000 2.574 181 A HA 0.135 4.451 4.320 -0.006 0.000 0.283 181 A C 1.755 179.424 177.584 0.142 0.000 1.270 181 A CA -0.253 51.869 52.037 0.142 0.000 0.945 181 A CB 0.017 19.152 19.000 0.225 0.000 1.127 181 A HN 0.534 nan 8.150 nan 0.000 0.522 182 T N 0.271 114.880 114.554 0.092 0.000 2.665 182 T HA -0.197 4.150 4.350 -0.006 0.000 0.268 182 T C 1.935 176.627 174.700 -0.012 0.000 1.035 182 T CA 1.811 63.942 62.100 0.052 0.000 1.151 182 T CB -0.129 68.722 68.868 -0.028 0.000 0.862 182 T HN 0.445 nan 8.240 nan 0.000 0.438 183 Q N 0.588 120.371 119.800 -0.029 0.000 2.245 183 Q HA 0.033 4.370 4.340 -0.006 0.000 0.201 183 Q C 2.728 178.675 176.000 -0.088 0.000 0.955 183 Q CA 1.327 57.093 55.803 -0.062 0.000 0.870 183 Q CB -0.250 28.457 28.738 -0.052 0.000 0.945 183 Q HN 0.711 nan 8.270 nan 0.000 0.461 184 S N -1.065 114.589 115.700 -0.077 0.000 2.470 184 S HA 0.062 4.528 4.470 -0.006 0.000 0.222 184 S C 1.078 175.619 174.600 -0.098 0.000 1.024 184 S CA -0.277 57.843 58.200 -0.134 0.000 0.931 184 S CB -0.129 62.939 63.200 -0.221 0.000 0.791 184 S HN 0.031 nan 8.310 nan 0.000 0.513 185 V N 2.964 122.830 119.914 -0.080 0.000 2.557 185 V HA 0.401 4.517 4.120 -0.006 0.000 0.301 185 V C 1.490 177.419 176.094 -0.275 0.000 1.026 185 V CA 1.349 63.530 62.300 -0.199 0.000 1.137 185 V CB -0.174 31.490 31.823 -0.265 0.000 0.917 185 V HN 0.928 nan 8.190 nan 0.000 0.484 186 G N 4.798 113.424 108.800 -0.291 0.000 2.153 186 G HA2 -0.261 3.696 3.960 -0.006 0.000 0.252 186 G HA3 -0.261 3.696 3.960 -0.006 0.000 0.252 186 G C 0.715 175.526 174.900 -0.149 0.000 0.994 186 G CA 0.772 45.723 45.100 -0.249 0.000 0.698 186 G HN 0.714 nan 8.290 nan 0.000 0.521 187 K N -1.326 118.994 120.400 -0.132 0.000 2.509 187 K HA 0.351 4.668 4.320 -0.006 0.000 0.205 187 K C 1.082 177.626 176.600 -0.094 0.000 1.336 187 K CA 0.069 56.294 56.287 -0.104 0.000 0.912 187 K CB 0.419 32.852 32.500 -0.112 0.000 1.568 187 K HN 0.334 nan 8.250 nan 0.000 0.475 188 L N 4.138 125.296 121.223 -0.107 0.000 2.360 188 L HA 0.367 4.703 4.340 -0.006 0.000 0.271 188 L C -2.285 174.569 176.870 -0.026 0.000 1.057 188 L CA -2.265 52.532 54.840 -0.072 0.000 0.803 188 L CB 0.858 42.843 42.059 -0.123 0.000 1.207 188 L HN -0.011 nan 8.230 nan 0.000 0.445 189 P HA 0.245 nan 4.420 nan 0.000 0.269 189 P C -0.910 176.395 177.300 0.008 0.000 1.209 189 P CA 0.190 63.281 63.100 -0.015 0.000 0.776 189 P CB 1.006 32.697 31.700 -0.016 0.000 0.876 190 I N 1.516 122.061 120.570 -0.041 0.000 2.610 190 I HA 0.268 4.435 4.170 -0.006 0.000 0.289 190 I C -0.843 175.217 176.117 -0.096 0.000 1.163 190 I CA -0.360 60.897 61.300 -0.072 0.000 1.044 190 I CB 2.551 40.497 38.000 -0.091 0.000 1.251 190 I HN 0.206 nan 8.210 nan 0.000 0.424 191 D N 6.445 126.783 120.400 -0.105 0.000 2.336 191 D HA 0.241 4.877 4.640 -0.006 0.000 0.248 191 D C 0.212 176.441 176.300 -0.118 0.000 1.326 191 D CA -0.391 53.550 54.000 -0.097 0.000 0.973 191 D CB 1.587 42.349 40.800 -0.062 0.000 1.255 191 D HN 0.209 nan 8.370 nan 0.000 0.558 192 L N 2.378 123.498 121.223 -0.172 0.000 2.465 192 L HA -0.046 4.290 4.340 -0.006 0.000 0.224 192 L C 2.359 179.182 176.870 -0.079 0.000 1.145 192 L CA 1.013 55.728 54.840 -0.208 0.000 0.834 192 L CB -1.448 40.318 42.059 -0.489 0.000 0.944 192 L HN 0.468 nan 8.230 nan 0.000 0.451 193 S N -1.498 114.174 115.700 -0.047 0.000 2.447 193 S HA -0.149 4.317 4.470 -0.006 0.000 0.233 193 S C 1.666 176.260 174.600 -0.011 0.000 1.006 193 S CA 0.711 58.907 58.200 -0.008 0.000 0.957 193 S CB 0.071 63.268 63.200 -0.005 0.000 0.773 193 S HN 0.435 nan 8.310 nan 0.000 0.507 194 Q N -0.256 119.528 119.800 -0.028 0.000 2.462 194 Q HA 0.412 4.749 4.340 -0.006 0.000 0.224 194 Q C -0.041 175.944 176.000 -0.024 0.000 0.911 194 Q CA 0.006 55.795 55.803 -0.023 0.000 0.925 194 Q CB -0.291 28.431 28.738 -0.027 0.000 1.063 194 Q HN 0.403 nan 8.270 nan 0.000 0.572 195 L N 2.119 123.315 121.223 -0.046 0.000 2.426 195 L HA 0.057 4.393 4.340 -0.006 0.000 0.271 195 L C 0.674 177.536 176.870 -0.013 0.000 1.169 195 L CA 0.723 55.535 54.840 -0.047 0.000 0.836 195 L CB 0.381 42.378 42.059 -0.103 0.000 1.112 195 L HN -0.040 nan 8.230 nan 0.000 0.465 196 K N 2.556 122.970 120.400 0.023 0.000 3.165 196 K HA 0.251 4.567 4.320 -0.006 0.000 0.259 196 K C -0.695 175.973 176.600 0.113 0.000 1.282 196 K CA -0.221 56.103 56.287 0.062 0.000 1.259 196 K CB 0.101 32.635 32.500 0.058 0.000 1.546 196 K HN 0.280 nan 8.250 nan 0.000 0.384 197 V N 1.324 121.263 119.914 0.043 0.000 2.509 197 V HA 0.042 4.159 4.120 -0.006 0.000 0.284 197 V C 0.660 176.821 176.094 0.112 0.000 1.047 197 V CA -0.306 61.980 62.300 -0.022 0.000 0.952 197 V CB 1.509 33.216 31.823 -0.194 0.000 0.988 197 V HN 0.398 nan 8.190 nan 0.000 0.469 198 D N 2.859 123.320 120.400 0.101 0.000 2.431 198 D HA 0.215 4.851 4.640 -0.006 0.000 0.235 198 D C 0.156 176.530 176.300 0.123 0.000 0.980 198 D CA 0.815 54.889 54.000 0.124 0.000 0.912 198 D CB 0.715 41.554 40.800 0.065 0.000 1.056 198 D HN 0.313 nan 8.370 nan 0.000 0.494 199 L N 0.714 122.007 121.223 0.117 0.000 2.386 199 L HA 0.532 4.868 4.340 -0.006 0.000 0.271 199 L C -0.568 176.394 176.870 0.154 0.000 0.993 199 L CA -0.483 54.447 54.840 0.150 0.000 0.819 199 L CB 2.852 44.992 42.059 0.135 0.000 1.294 199 L HN -0.161 nan 8.230 nan 0.000 0.414 200 M N 1.964 121.661 119.600 0.161 0.000 2.271 200 M HA 0.487 4.963 4.480 -0.006 0.000 0.285 200 M C -1.406 174.733 176.300 -0.268 0.000 1.059 200 M CA -0.108 55.163 55.300 -0.048 0.000 0.940 200 M CB 2.240 34.839 32.600 -0.001 0.000 1.636 200 M HN 0.577 nan 8.290 nan 0.000 0.460 201 S N 4.334 119.902 115.700 -0.221 0.000 2.585 201 S HA 0.883 5.350 4.470 -0.006 0.000 0.277 201 S C -1.152 173.244 174.600 -0.340 0.000 1.241 201 S CA -0.371 57.642 58.200 -0.313 0.000 1.041 201 S CB 0.714 63.922 63.200 0.015 0.000 0.987 201 S HN 0.536 nan 8.310 nan 0.000 0.512 202 F N -1.067 118.923 119.950 0.067 0.000 2.741 202 F HA 0.785 5.308 4.527 -0.006 0.000 0.313 202 F C -0.168 175.689 175.800 0.094 0.000 1.153 202 F CA -1.050 57.002 58.000 0.086 0.000 0.931 202 F CB 0.944 40.039 39.000 0.159 0.000 1.335 202 F HN 0.469 nan 8.300 nan 0.000 0.460 203 S N -1.184 114.730 115.700 0.356 0.000 2.841 203 S HA 0.798 5.264 4.470 -0.006 0.000 0.318 203 S C 0.477 175.254 174.600 0.295 0.000 1.127 203 S CA -0.067 58.277 58.200 0.240 0.000 0.883 203 S CB 1.365 64.646 63.200 0.135 0.000 1.271 203 S HN 1.182 nan 8.310 nan 0.000 0.567 204 G N -0.572 108.372 108.800 0.239 0.000 2.780 204 G HA2 0.070 4.027 3.960 -0.006 0.000 0.198 204 G HA3 0.070 4.027 3.960 -0.006 0.000 0.198 204 G C 0.774 175.776 174.900 0.170 0.000 1.067 204 G CA 0.480 45.733 45.100 0.254 0.000 0.765 204 G HN 0.886 nan 8.290 nan 0.000 0.581 205 H N 0.125 119.244 119.070 0.081 0.000 2.556 205 H HA 0.317 4.869 4.556 -0.006 0.000 0.268 205 H C 1.550 176.878 175.328 -0.001 0.000 0.996 205 H CA 0.604 56.681 56.048 0.047 0.000 1.157 205 H CB 0.364 30.153 29.762 0.045 0.000 1.355 205 H HN 0.070 nan 8.280 nan 0.000 0.597 206 K N 0.434 120.612 120.400 -0.370 0.000 2.404 206 K HA 0.137 4.453 4.320 -0.006 0.000 0.194 206 K C 0.185 176.586 176.600 -0.332 0.000 1.023 206 K CA 0.037 56.127 56.287 -0.327 0.000 1.094 206 K CB 0.699 33.026 32.500 -0.288 0.000 0.841 206 K HN 0.377 nan 8.250 nan 0.000 0.523 207 I N -0.066 120.337 120.570 -0.278 0.000 3.426 207 I HA 0.110 4.276 4.170 -0.006 0.000 0.329 207 I C -1.009 175.015 176.117 -0.155 0.000 1.553 207 I CA -0.636 60.453 61.300 -0.351 0.000 1.019 207 I CB -0.296 37.596 38.000 -0.181 0.000 1.376 207 I HN 0.187 nan 8.210 nan 0.000 0.525 208 Y N -0.965 119.414 120.300 0.131 0.000 4.569 208 Y HA -0.219 4.327 4.550 -0.007 0.000 0.237 208 Y C 1.001 176.986 175.900 0.142 0.000 1.090 208 Y CA 0.308 58.497 58.100 0.148 0.000 2.052 208 Y CB -2.004 36.541 38.460 0.143 0.000 1.621 208 Y HN 0.372 nan 8.280 nan 0.000 0.682 209 G N 0.020 108.953 108.800 0.222 0.000 2.552 209 G HA2 0.717 4.673 3.960 -0.006 0.000 0.324 209 G HA3 0.717 4.673 3.960 -0.006 0.000 0.324 209 G C -2.650 172.360 174.900 0.184 0.000 1.217 209 G CA -1.739 43.481 45.100 0.201 0.000 0.989 209 G HN -0.052 nan 8.290 nan 0.000 0.490 210 P HA 0.223 nan 4.420 nan 0.000 0.277 210 P C -0.526 176.842 177.300 0.113 0.000 1.240 210 P CA -0.301 62.866 63.100 0.111 0.000 0.798 210 P CB 1.303 33.045 31.700 0.070 0.000 0.979 211 K N 0.583 121.007 120.400 0.041 0.000 2.319 211 K HA 0.367 4.683 4.320 -0.006 0.000 0.265 211 K C 1.158 177.734 176.600 -0.040 0.000 1.000 211 K CA 0.451 56.682 56.287 -0.093 0.000 0.943 211 K CB -0.279 32.066 32.500 -0.259 0.000 0.950 211 K HN 0.831 nan 8.250 nan 0.000 0.485 212 G N 0.737 109.514 108.800 -0.038 0.000 2.141 212 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.231 212 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.231 212 G C -0.404 174.491 174.900 -0.007 0.000 0.984 212 G CA -0.026 45.062 45.100 -0.020 0.000 0.660 212 G HN 0.468 nan 8.290 nan 0.000 0.525 213 I N -0.118 120.468 120.570 0.027 0.000 2.894 213 I HA 0.866 5.033 4.170 -0.006 0.000 0.302 213 I C 0.201 176.377 176.117 0.099 0.000 1.188 213 I CA 0.156 61.475 61.300 0.031 0.000 1.014 213 I CB 2.075 40.062 38.000 -0.023 0.000 1.242 213 I HN 0.971 nan 8.210 nan 0.000 0.430 214 G N 3.559 112.431 108.800 0.119 0.000 2.441 214 G HA2 0.849 4.806 3.960 -0.006 0.000 0.294 214 G HA3 0.849 4.806 3.960 -0.006 0.000 0.294 214 G C -2.225 172.748 174.900 0.121 0.000 1.393 214 G CA -0.024 45.159 45.100 0.138 0.000 0.796 214 G HN 1.029 nan 8.290 nan 0.000 0.494 215 A N -1.342 121.502 122.820 0.040 0.000 2.524 215 A HA 0.927 5.244 4.320 -0.006 0.000 0.286 215 A C -1.949 175.433 177.584 -0.335 0.000 1.203 215 A CA -0.681 51.286 52.037 -0.116 0.000 0.736 215 A CB 1.991 20.919 19.000 -0.120 0.000 1.322 215 A HN 1.980 nan 8.150 nan 0.000 0.424 216 L N 0.183 121.202 121.223 -0.340 0.000 2.441 216 L HA 0.545 4.882 4.340 -0.006 0.000 0.270 216 L C -1.238 175.473 176.870 -0.264 0.000 0.973 216 L CA -0.389 54.233 54.840 -0.363 0.000 0.842 216 L CB 1.462 43.385 42.059 -0.227 0.000 1.239 216 L HN 0.733 nan 8.230 nan 0.000 0.406 217 Y N 5.206 125.279 120.300 -0.378 0.000 2.442 217 Y HA 0.543 5.089 4.550 -0.007 0.000 0.330 217 Y C -0.847 174.978 175.900 -0.124 0.000 1.129 217 Y CA 0.091 58.102 58.100 -0.149 0.000 1.365 217 Y CB 0.830 39.277 38.460 -0.022 0.000 1.233 217 Y HN 0.390 nan 8.280 nan 0.000 0.529 218 V N 8.180 127.616 119.914 -0.798 0.000 2.447 218 V HA 0.313 4.429 4.120 -0.006 0.000 0.292 218 V C -0.242 175.323 176.094 -0.881 0.000 1.021 218 V CA -1.161 60.732 62.300 -0.679 0.000 0.850 218 V CB 1.249 32.853 31.823 -0.365 0.000 1.005 218 V HN 0.777 nan 8.190 nan 0.000 0.426 219 R N 3.434 123.468 120.500 -0.776 0.000 2.502 219 R HA 0.088 4.424 4.340 -0.006 0.000 0.292 219 R C 1.388 177.548 176.300 -0.232 0.000 0.998 219 R CA 0.236 56.075 56.100 -0.435 0.000 1.056 219 R CB 0.361 30.617 30.300 -0.074 0.000 0.939 219 R HN 0.752 nan 8.270 nan 0.000 0.411 220 R N 3.083 123.491 120.500 -0.153 0.000 2.127 220 R HA 0.004 4.340 4.340 -0.006 0.000 0.217 220 R C -0.136 176.140 176.300 -0.039 0.000 1.074 220 R CA 1.117 57.164 56.100 -0.089 0.000 0.991 220 R CB 0.267 30.532 30.300 -0.059 0.000 0.895 220 R HN 0.495 nan 8.270 nan 0.000 0.450 221 K N 1.189 121.584 120.400 -0.008 0.000 2.619 221 K HA 0.311 4.627 4.320 -0.006 0.000 0.251 221 K C -2.692 173.924 176.600 0.027 0.000 0.987 221 K CA -1.910 54.383 56.287 0.010 0.000 0.844 221 K CB 1.857 34.366 32.500 0.014 0.000 1.237 221 K HN -0.067 nan 8.250 nan 0.000 0.447 222 P HA 0.112 nan 4.420 nan 0.000 0.271 222 P C -0.786 176.515 177.300 0.001 0.000 1.218 222 P CA -0.542 62.565 63.100 0.013 0.000 0.780 222 P CB 0.641 32.351 31.700 0.016 0.000 0.901 223 R N 1.797 122.295 120.500 -0.002 0.000 2.488 223 R HA 0.148 4.484 4.340 -0.006 0.000 0.317 223 R C -0.673 175.620 176.300 -0.012 0.000 0.941 223 R CA 0.454 56.542 56.100 -0.021 0.000 1.076 223 R CB -0.915 29.379 30.300 -0.011 0.000 0.917 223 R HN 0.230 nan 8.270 nan 0.000 0.407 224 V N 6.192 126.073 119.914 -0.055 0.000 2.532 224 V HA 0.553 4.670 4.120 -0.006 0.000 0.295 224 V C 0.473 176.465 176.094 -0.171 0.000 1.041 224 V CA -0.626 61.650 62.300 -0.040 0.000 0.926 224 V CB 1.825 33.617 31.823 -0.051 0.000 0.992 224 V HN 0.733 nan 8.190 nan 0.000 0.457 225 R N 3.728 124.040 120.500 -0.314 0.000 2.854 225 R HA 0.821 5.157 4.340 -0.006 0.000 0.271 225 R C -1.075 174.725 176.300 -0.832 0.000 0.994 225 R CA -0.736 54.907 56.100 -0.761 0.000 0.945 225 R CB 2.489 31.977 30.300 -1.353 0.000 1.194 225 R HN 0.818 nan 8.270 nan 0.000 0.476 226 I N -2.628 117.585 120.570 -0.596 0.000 2.894 226 I HA 0.489 4.655 4.170 -0.006 0.000 0.302 226 I C -0.779 175.257 176.117 -0.136 0.000 1.188 226 I CA -1.066 60.050 61.300 -0.307 0.000 1.014 226 I CB 2.608 40.500 38.000 -0.180 0.000 1.242 226 I HN 0.459 nan 8.210 nan 0.000 0.430 227 E N 3.149 123.361 120.200 0.020 0.000 2.289 227 E HA 0.468 4.815 4.350 -0.006 0.000 0.278 227 E C 0.039 176.621 176.600 -0.030 0.000 1.032 227 E CA -0.612 55.821 56.400 0.054 0.000 0.854 227 E CB 1.614 31.375 29.700 0.102 0.000 1.046 227 E HN 0.740 nan 8.360 nan 0.000 0.409 228 A N 2.854 125.632 122.820 -0.070 0.000 2.507 228 A HA -0.058 4.258 4.320 -0.006 0.000 0.235 228 A C 0.680 178.128 177.584 -0.227 0.000 1.070 228 A CA 0.081 52.001 52.037 -0.196 0.000 0.768 228 A CB 0.398 19.208 19.000 -0.317 0.000 1.011 228 A HN 0.615 nan 8.150 nan 0.000 0.502 229 Q N -0.179 119.486 119.800 -0.226 0.000 2.316 229 Q HA 0.208 4.545 4.340 -0.006 0.000 0.235 229 Q C -0.541 175.365 176.000 -0.156 0.000 0.863 229 Q CA 0.412 56.140 55.803 -0.125 0.000 0.939 229 Q CB 0.539 29.237 28.738 -0.067 0.000 1.108 229 Q HN 0.711 nan 8.270 nan 0.000 0.522 230 M N 1.102 120.538 119.600 -0.272 0.000 2.023 230 M HA 0.283 4.759 4.480 -0.006 0.000 0.325 230 M C -1.494 174.654 176.300 -0.252 0.000 0.963 230 M CA -0.316 54.888 55.300 -0.161 0.000 0.928 230 M CB 0.754 33.306 32.600 -0.081 0.000 1.429 230 M HN -0.016 nan 8.290 nan 0.000 0.404 231 H N 1.404 120.483 119.070 0.015 0.000 2.525 231 H HA 0.838 5.391 4.556 -0.006 0.000 0.340 231 H C 0.426 175.768 175.328 0.023 0.000 1.168 231 H CA -0.151 55.902 56.048 0.010 0.000 1.247 231 H CB 1.543 31.305 29.762 0.000 0.000 1.568 231 H HN 0.800 nan 8.280 nan 0.000 0.536 232 G N 0.014 108.895 108.800 0.135 0.000 2.441 232 G HA2 0.349 4.305 3.960 -0.006 0.000 0.233 232 G HA3 0.349 4.305 3.960 -0.006 0.000 0.233 232 G C 0.559 175.485 174.900 0.043 0.000 1.703 232 G CA -0.091 45.065 45.100 0.094 0.000 1.020 232 G HN 1.184 nan 8.290 nan 0.000 0.600 233 G N -0.510 108.246 108.800 -0.072 0.000 2.238 233 G HA2 0.393 4.349 3.960 -0.006 0.000 0.217 233 G HA3 0.393 4.349 3.960 -0.006 0.000 0.217 233 G C 1.839 176.461 174.900 -0.463 0.000 0.996 233 G CA 1.317 46.261 45.100 -0.260 0.000 0.632 233 G HN 2.662 nan 8.290 nan 0.000 0.503 234 G N -0.064 108.512 108.800 -0.373 0.000 2.248 234 G HA2 -0.087 3.869 3.960 -0.006 0.000 0.263 234 G HA3 -0.087 3.869 3.960 -0.006 0.000 0.263 234 G C 0.154 174.876 174.900 -0.297 0.000 1.082 234 G CA 1.034 45.980 45.100 -0.257 0.000 0.863 234 G HN 1.487 nan 8.290 nan 0.000 0.495 235 H N -0.154 118.897 119.070 -0.032 0.000 2.598 235 H HA 0.528 5.080 4.556 -0.006 0.000 0.371 235 H C 1.020 176.325 175.328 -0.037 0.000 1.468 235 H CA 0.251 56.279 56.048 -0.034 0.000 1.454 235 H CB 0.386 30.131 29.762 -0.029 0.000 1.579 235 H HN 0.235 nan 8.280 nan 0.000 0.611 236 E N 0.622 120.889 120.200 0.112 0.000 2.228 236 E HA -0.287 4.060 4.350 -0.006 0.000 0.213 236 E C -0.415 176.174 176.600 -0.019 0.000 1.282 236 E CA 0.739 57.161 56.400 0.036 0.000 0.707 236 E CB -1.269 28.449 29.700 0.030 0.000 1.150 236 E HN 0.678 nan 8.360 nan 0.000 0.362 237 R N -1.443 119.042 120.500 -0.025 0.000 3.416 237 R HA -0.258 4.078 4.340 -0.006 0.000 0.263 237 R C 1.087 177.351 176.300 -0.060 0.000 1.053 237 R CA 1.311 57.382 56.100 -0.048 0.000 0.705 237 R CB -2.099 28.167 30.300 -0.057 0.000 1.124 237 R HN 0.830 nan 8.270 nan 0.000 0.444 238 G N -1.292 107.471 108.800 -0.062 0.000 2.162 238 G HA2 -0.366 3.590 3.960 -0.006 0.000 0.260 238 G HA3 -0.366 3.590 3.960 -0.006 0.000 0.260 238 G C 0.563 175.415 174.900 -0.081 0.000 0.976 238 G CA 0.522 45.580 45.100 -0.069 0.000 0.655 238 G HN 0.427 nan 8.290 nan 0.000 0.533 239 M N -1.360 118.191 119.600 -0.081 0.000 2.379 239 M HA 0.312 4.789 4.480 -0.006 0.000 0.265 239 M C 1.145 177.382 176.300 -0.104 0.000 1.095 239 M CA 0.147 55.385 55.300 -0.105 0.000 1.075 239 M CB 0.763 33.294 32.600 -0.115 0.000 1.443 239 M HN 0.041 nan 8.290 nan 0.000 0.519 240 R N 0.827 121.291 120.500 -0.061 0.000 3.039 240 R HA 0.314 4.651 4.340 -0.006 0.000 0.264 240 R C -1.445 174.885 176.300 0.049 0.000 1.708 240 R CA 0.059 56.138 56.100 -0.035 0.000 1.134 240 R CB 1.210 31.496 30.300 -0.024 0.000 1.386 240 R HN -0.008 nan 8.270 nan 0.000 0.477 241 S N 0.245 115.981 115.700 0.061 0.000 2.584 241 S HA 0.720 5.186 4.470 -0.006 0.000 0.270 241 S C 0.367 175.086 174.600 0.198 0.000 1.346 241 S CA 0.769 59.137 58.200 0.280 0.000 1.018 241 S CB 1.291 64.584 63.200 0.155 0.000 0.899 241 S HN 0.842 nan 8.310 nan 0.000 0.542 242 G N 0.760 109.659 108.800 0.165 0.000 2.402 242 G HA2 0.040 3.996 3.960 -0.006 0.000 0.666 242 G HA3 0.040 3.996 3.960 -0.006 0.000 0.666 242 G C -0.652 174.022 174.900 -0.377 0.000 1.402 242 G CA -1.121 43.915 45.100 -0.108 0.000 0.920 242 G HN 0.686 nan 8.290 nan 0.000 0.651 243 T N 1.755 116.149 114.554 -0.268 0.000 2.934 243 T HA 0.321 4.668 4.350 -0.006 0.000 0.306 243 T C 0.898 175.477 174.700 -0.202 0.000 1.042 243 T CA 0.037 61.984 62.100 -0.255 0.000 1.145 243 T CB 0.371 69.162 68.868 -0.129 0.000 0.982 243 T HN 0.499 nan 8.240 nan 0.000 0.544 244 L N 6.581 127.677 121.223 -0.211 0.000 2.367 244 L HA 0.298 4.635 4.340 -0.006 0.000 0.275 244 L C -1.806 174.958 176.870 -0.177 0.000 1.129 244 L CA -2.283 52.439 54.840 -0.196 0.000 0.839 244 L CB 0.046 41.981 42.059 -0.207 0.000 1.133 244 L HN 0.441 nan 8.230 nan 0.000 0.453 245 P HA 0.177 nan 4.420 nan 0.000 0.262 245 P C 1.041 178.166 177.300 -0.291 0.000 1.620 245 P CA -0.326 62.661 63.100 -0.189 0.000 1.089 245 P CB 0.783 32.346 31.700 -0.228 0.000 1.601 246 V N 3.284 123.106 119.914 -0.153 0.000 2.231 246 V HA -0.319 3.798 4.120 -0.006 0.000 0.248 246 V C 2.618 178.545 176.094 -0.278 0.000 1.054 246 V CA 2.486 64.654 62.300 -0.219 0.000 1.015 246 V CB -1.274 30.489 31.823 -0.100 0.000 0.638 246 V HN 0.656 nan 8.190 nan 0.000 0.444 247 H N -0.007 118.993 119.070 -0.116 0.000 2.289 247 H HA -0.223 4.329 4.556 -0.007 0.000 0.296 247 H C 2.137 177.411 175.328 -0.089 0.000 1.091 247 H CA 1.953 57.972 56.048 -0.047 0.000 1.274 247 H CB -1.037 28.782 29.762 0.094 0.000 1.364 247 H HN 0.409 nan 8.280 nan 0.000 0.490 248 Q N 0.855 120.071 119.800 -0.972 0.000 2.062 248 Q HA -0.130 4.206 4.340 -0.006 0.000 0.209 248 Q C 2.886 178.676 176.000 -0.350 0.000 0.996 248 Q CA 1.711 57.179 55.803 -0.559 0.000 0.859 248 Q CB -0.397 28.001 28.738 -0.567 0.000 0.920 248 Q HN 0.568 nan 8.270 nan 0.000 0.415 249 I N 0.027 120.327 120.570 -0.449 0.000 2.226 249 I HA -0.256 3.911 4.170 -0.006 0.000 0.245 249 I C 2.358 178.279 176.117 -0.326 0.000 1.100 249 I CA 0.784 61.783 61.300 -0.502 0.000 1.374 249 I CB -0.254 37.260 38.000 -0.810 0.000 1.057 249 I HN 0.001 nan 8.210 nan 0.000 0.413 250 V N 0.888 120.599 119.914 -0.338 0.000 2.295 250 V HA -0.236 3.881 4.120 -0.006 0.000 0.246 250 V C 2.596 178.638 176.094 -0.088 0.000 1.049 250 V CA 2.201 64.342 62.300 -0.265 0.000 1.024 250 V CB -1.517 30.033 31.823 -0.455 0.000 0.648 250 V HN 0.579 nan 8.190 nan 0.000 0.447 251 G N -0.848 107.922 108.800 -0.050 0.000 2.442 251 G HA2 -0.340 3.617 3.960 -0.006 0.000 0.219 251 G HA3 -0.340 3.617 3.960 -0.006 0.000 0.219 251 G C 1.642 176.574 174.900 0.053 0.000 1.141 251 G CA 1.254 46.375 45.100 0.035 0.000 0.763 251 G HN 0.464 nan 8.290 nan 0.000 0.554 252 M N 0.832 120.437 119.600 0.008 0.000 2.077 252 M HA 0.063 4.539 4.480 -0.006 0.000 0.261 252 M C 2.634 178.963 176.300 0.049 0.000 1.070 252 M CA 2.030 57.355 55.300 0.041 0.000 1.125 252 M CB -0.389 32.204 32.600 -0.012 0.000 1.339 252 M HN 0.191 nan 8.290 nan 0.000 0.409 253 G N -0.272 108.531 108.800 0.005 0.000 2.442 253 G HA2 -0.290 3.666 3.960 -0.006 0.000 0.219 253 G HA3 -0.290 3.666 3.960 -0.006 0.000 0.219 253 G C 1.230 176.194 174.900 0.105 0.000 1.141 253 G CA 1.360 46.483 45.100 0.038 0.000 0.763 253 G HN 0.580 nan 8.290 nan 0.000 0.554 254 E N 1.139 121.396 120.200 0.094 0.000 2.072 254 E HA 0.070 4.416 4.350 -0.006 0.000 0.191 254 E C 2.620 179.306 176.600 0.143 0.000 0.985 254 E CA 1.434 57.899 56.400 0.108 0.000 0.801 254 E CB -0.594 29.166 29.700 0.099 0.000 0.750 254 E HN 0.264 nan 8.360 nan 0.000 0.452 255 A N -0.529 122.403 122.820 0.187 0.000 1.972 255 A HA -0.151 4.165 4.320 -0.006 0.000 0.219 255 A C 1.909 179.639 177.584 0.243 0.000 1.169 255 A CA 1.423 53.596 52.037 0.227 0.000 0.635 255 A CB -0.856 18.307 19.000 0.272 0.000 0.810 255 A HN 0.420 nan 8.150 nan 0.000 0.446 256 Y N -0.603 119.719 120.300 0.037 0.000 2.395 256 Y HA -0.003 4.544 4.550 -0.006 0.000 0.293 256 Y C 2.479 178.377 175.900 -0.004 0.000 1.123 256 Y CA 1.143 59.241 58.100 -0.002 0.000 1.227 256 Y CB -0.208 38.237 38.460 -0.025 0.000 1.012 256 Y HN 0.327 nan 8.280 nan 0.000 0.552 257 R N 0.239 120.833 120.500 0.156 0.000 2.075 257 R HA -0.065 4.271 4.340 -0.006 0.000 0.226 257 R C 1.963 178.293 176.300 0.050 0.000 1.114 257 R CA 1.187 57.339 56.100 0.085 0.000 0.972 257 R CB -0.335 30.013 30.300 0.080 0.000 0.869 257 R HN 0.299 nan 8.270 nan 0.000 0.437 258 I N 1.104 121.710 120.570 0.058 0.000 2.286 258 I HA -0.229 3.937 4.170 -0.006 0.000 0.248 258 I C 2.582 178.705 176.117 0.010 0.000 1.115 258 I CA 1.250 62.570 61.300 0.033 0.000 1.392 258 I CB -0.458 37.569 38.000 0.045 0.000 1.065 258 I HN 0.250 nan 8.210 nan 0.000 0.418 259 A N 0.766 123.588 122.820 0.003 0.000 1.908 259 A HA -0.253 4.063 4.320 -0.006 0.000 0.218 259 A C 2.442 179.988 177.584 -0.063 0.000 1.181 259 A CA 1.731 53.740 52.037 -0.047 0.000 0.627 259 A CB -0.520 18.390 19.000 -0.149 0.000 0.818 259 A HN 0.312 nan 8.150 nan 0.000 0.445 260 K N -0.265 120.104 120.400 -0.051 0.000 2.009 260 K HA -0.195 4.121 4.320 -0.006 0.000 0.210 260 K C 1.980 178.561 176.600 -0.032 0.000 1.049 260 K CA 1.760 58.020 56.287 -0.044 0.000 0.929 260 K CB -0.225 32.261 32.500 -0.022 0.000 0.714 260 K HN 0.659 nan 8.250 nan 0.000 0.440 261 E N 0.446 120.635 120.200 -0.019 0.000 2.000 261 E HA -0.203 4.144 4.350 -0.006 0.000 0.199 261 E C 1.851 178.434 176.600 -0.027 0.000 1.011 261 E CA 1.682 58.071 56.400 -0.019 0.000 0.836 261 E CB -0.044 29.649 29.700 -0.012 0.000 0.778 261 E HN 0.381 nan 8.360 nan 0.000 0.462 262 E N 0.343 120.524 120.200 -0.031 0.000 2.418 262 E HA -0.123 4.224 4.350 -0.006 0.000 0.197 262 E C 1.913 178.489 176.600 -0.040 0.000 1.026 262 E CA -0.036 56.340 56.400 -0.040 0.000 0.862 262 E CB -0.036 29.633 29.700 -0.052 0.000 0.799 262 E HN 0.294 nan 8.360 nan 0.000 0.518 263 M N 1.165 120.741 119.600 -0.040 0.000 2.255 263 M HA -0.324 4.153 4.480 -0.006 0.000 0.260 263 M C 2.390 178.666 176.300 -0.041 0.000 1.069 263 M CA 2.221 57.495 55.300 -0.044 0.000 1.089 263 M CB -0.247 32.319 32.600 -0.057 0.000 1.269 263 M HN 0.230 nan 8.290 nan 0.000 0.434 264 A N -0.473 122.325 122.820 -0.038 0.000 1.859 264 A HA -0.251 4.065 4.320 -0.006 0.000 0.218 264 A C 2.077 179.642 177.584 -0.032 0.000 1.209 264 A CA 2.834 54.851 52.037 -0.033 0.000 0.639 264 A CB -1.609 17.375 19.000 -0.028 0.000 0.835 264 A HN 0.640 nan 8.150 nan 0.000 0.450 265 T N -0.829 113.705 114.554 -0.034 0.000 2.653 265 T HA -0.201 4.145 4.350 -0.006 0.000 0.268 265 T C 1.953 176.628 174.700 -0.041 0.000 1.035 265 T CA 2.062 64.141 62.100 -0.036 0.000 1.154 265 T CB -0.291 68.553 68.868 -0.040 0.000 0.862 265 T HN 0.609 nan 8.240 nan 0.000 0.441 266 E N 0.366 120.539 120.200 -0.045 0.000 2.107 266 E HA 0.001 4.348 4.350 -0.006 0.000 0.191 266 E C 1.960 178.535 176.600 -0.042 0.000 0.982 266 E CA 0.924 57.294 56.400 -0.050 0.000 0.809 266 E CB -0.173 29.497 29.700 -0.049 0.000 0.756 266 E HN 0.305 nan 8.360 nan 0.000 0.459 267 M N -0.046 119.532 119.600 -0.037 0.000 2.492 267 M HA 0.032 4.509 4.480 -0.006 0.000 0.262 267 M C 1.651 177.934 176.300 -0.030 0.000 1.090 267 M CA 0.872 56.151 55.300 -0.036 0.000 1.110 267 M CB -0.285 32.292 32.600 -0.039 0.000 1.407 267 M HN 0.058 nan 8.290 nan 0.000 0.470 268 E N 0.610 120.794 120.200 -0.028 0.000 2.230 268 E HA -0.036 4.311 4.350 -0.006 0.000 0.192 268 E C 2.138 178.726 176.600 -0.021 0.000 0.987 268 E CA 0.791 57.178 56.400 -0.021 0.000 0.841 268 E CB 0.121 29.809 29.700 -0.020 0.000 0.783 268 E HN 0.312 nan 8.360 nan 0.000 0.481 269 R N -0.143 120.340 120.500 -0.028 0.000 2.062 269 R HA 0.017 4.354 4.340 -0.006 0.000 0.226 269 R C 2.197 178.481 176.300 -0.026 0.000 1.125 269 R CA 1.018 57.101 56.100 -0.029 0.000 0.966 269 R CB -0.198 30.079 30.300 -0.040 0.000 0.861 269 R HN 0.252 nan 8.270 nan 0.000 0.433 270 L N 0.411 121.614 121.223 -0.033 0.000 2.056 270 L HA -0.150 4.186 4.340 -0.006 0.000 0.207 270 L C 2.755 179.615 176.870 -0.018 0.000 1.078 270 L CA 1.528 56.349 54.840 -0.031 0.000 0.749 270 L CB -0.515 41.518 42.059 -0.044 0.000 0.901 270 L HN 0.239 nan 8.230 nan 0.000 0.433 271 R N 0.612 121.101 120.500 -0.018 0.000 2.159 271 R HA -0.127 4.210 4.340 -0.006 0.000 0.237 271 R C 2.071 178.371 176.300 0.000 0.000 1.131 271 R CA 1.560 57.654 56.100 -0.010 0.000 0.982 271 R CB -0.500 29.793 30.300 -0.012 0.000 0.868 271 R HN 0.290 nan 8.270 nan 0.000 0.453 272 G N 0.696 109.495 108.800 -0.002 0.000 2.396 272 G HA2 -0.104 3.852 3.960 -0.006 0.000 0.214 272 G HA3 -0.104 3.852 3.960 -0.006 0.000 0.214 272 G C 1.430 176.335 174.900 0.009 0.000 1.166 272 G CA 0.433 45.535 45.100 0.004 0.000 0.793 272 G HN 0.231 nan 8.290 nan 0.000 0.533 273 L N -0.177 121.049 121.223 0.004 0.000 2.093 273 L HA -0.004 4.332 4.340 -0.006 0.000 0.208 273 L C 3.010 179.891 176.870 0.018 0.000 1.085 273 L CA 0.662 55.508 54.840 0.009 0.000 0.755 273 L CB -0.355 41.708 42.059 0.006 0.000 0.904 273 L HN 0.104 nan 8.230 nan 0.000 0.435 274 R N 0.899 121.411 120.500 0.020 0.000 2.083 274 R HA -0.178 4.159 4.340 -0.006 0.000 0.237 274 R C 1.801 178.141 176.300 0.065 0.000 1.137 274 R CA 2.070 58.190 56.100 0.034 0.000 0.951 274 R CB -0.555 29.756 30.300 0.017 0.000 0.851 274 R HN 0.570 nan 8.270 nan 0.000 0.434 275 N N -0.268 118.467 118.700 0.059 0.000 2.331 275 N HA -0.118 4.618 4.740 -0.006 0.000 0.180 275 N C 1.937 177.491 175.510 0.073 0.000 1.019 275 N CA 0.325 53.429 53.050 0.091 0.000 0.881 275 N CB -0.098 38.427 38.487 0.064 0.000 0.972 275 N HN 0.190 nan 8.380 nan 0.000 0.435 276 R N 0.976 121.498 120.500 0.037 0.000 2.096 276 R HA -0.101 4.235 4.340 -0.006 0.000 0.235 276 R C 2.052 178.353 176.300 0.001 0.000 1.127 276 R CA 0.978 57.085 56.100 0.012 0.000 0.968 276 R CB -0.160 30.143 30.300 0.005 0.000 0.861 276 R HN 0.154 nan 8.270 nan 0.000 0.440 277 L N 0.230 121.462 121.223 0.015 0.000 2.044 277 L HA -0.138 4.199 4.340 -0.006 0.000 0.205 277 L C 1.927 178.810 176.870 0.022 0.000 1.075 277 L CA 1.707 56.534 54.840 -0.022 0.000 0.747 277 L CB -0.889 41.136 42.059 -0.058 0.000 0.903 277 L HN 0.370 nan 8.230 nan 0.000 0.435 278 W N 0.073 121.316 121.300 -0.094 0.000 2.425 278 W HA -0.188 4.469 4.660 -0.006 0.000 0.277 278 W C 1.643 178.126 176.519 -0.059 0.000 1.231 278 W CA 0.934 58.233 57.345 -0.077 0.000 1.248 278 W CB -0.009 29.419 29.460 -0.055 0.000 1.117 278 W HN 0.326 nan 8.180 nan 0.000 0.568 279 N N 0.490 119.093 118.700 -0.160 0.000 2.300 279 N HA -0.053 4.684 4.740 -0.006 0.000 0.179 279 N C 1.897 177.260 175.510 -0.245 0.000 1.016 279 N CA 1.657 54.553 53.050 -0.255 0.000 0.876 279 N CB -1.085 37.339 38.487 -0.106 0.000 0.979 279 N HN 0.187 nan 8.380 nan 0.000 0.432 280 G N 0.307 109.005 108.800 -0.171 0.000 2.848 280 G HA2 0.105 4.061 3.960 -0.006 0.000 0.208 280 G HA3 0.105 4.061 3.960 -0.006 0.000 0.208 280 G C 1.176 175.973 174.900 -0.171 0.000 1.152 280 G CA 0.406 45.418 45.100 -0.145 0.000 0.789 280 G HN 0.432 nan 8.290 nan 0.000 0.531 281 I N -3.277 117.141 120.570 -0.253 0.000 4.864 281 I HA 0.320 4.487 4.170 -0.006 0.000 0.337 281 I C 1.860 177.718 176.117 -0.432 0.000 1.283 281 I CA 0.104 61.266 61.300 -0.229 0.000 1.350 281 I CB 0.204 38.155 38.000 -0.081 0.000 1.412 281 I HN 0.009 nan 8.210 nan 0.000 0.487 282 K N 0.877 120.782 120.400 -0.826 0.000 2.360 282 K HA -0.044 4.273 4.320 -0.006 0.000 0.201 282 K C 0.595 176.876 176.600 -0.532 0.000 1.046 282 K CA 1.732 57.318 56.287 -1.168 0.000 0.945 282 K CB -0.460 31.075 32.500 -1.608 0.000 0.750 282 K HN 0.390 nan 8.250 nan 0.000 0.464 283 D N 1.086 121.279 120.400 -0.345 0.000 2.348 283 D HA 0.091 4.728 4.640 -0.006 0.000 0.211 283 D C 0.749 176.975 176.300 -0.124 0.000 0.998 283 D CA 0.192 54.077 54.000 -0.192 0.000 0.873 283 D CB 0.140 40.851 40.800 -0.147 0.000 0.925 283 D HN 0.247 nan 8.370 nan 0.000 0.524 284 I N 1.820 122.312 120.570 -0.131 0.000 2.813 284 I HA -0.104 4.063 4.170 -0.006 0.000 0.287 284 I C 1.860 177.954 176.117 -0.038 0.000 1.196 284 I CA 0.008 61.269 61.300 -0.065 0.000 1.421 284 I CB 0.796 38.774 38.000 -0.037 0.000 1.365 284 I HN -0.134 nan 8.210 nan 0.000 0.591 285 E N 3.575 123.799 120.200 0.040 0.000 2.007 285 E HA -0.185 4.162 4.350 -0.006 0.000 0.203 285 E C 0.350 176.974 176.600 0.040 0.000 1.020 285 E CA 1.261 57.737 56.400 0.126 0.000 0.845 285 E CB 0.032 29.951 29.700 0.366 0.000 0.779 285 E HN 0.503 nan 8.360 nan 0.000 0.466 286 E N 1.134 121.363 120.200 0.049 0.000 2.427 286 E HA 0.117 4.463 4.350 -0.006 0.000 0.259 286 E C -0.793 175.568 176.600 -0.399 0.000 1.267 286 E CA -0.082 56.226 56.400 -0.154 0.000 1.425 286 E CB 0.629 30.356 29.700 0.045 0.000 1.482 286 E HN 0.080 nan 8.360 nan 0.000 0.460 287 V N -1.207 118.432 119.914 -0.459 0.000 2.495 287 V HA 0.604 4.721 4.120 -0.006 0.000 0.298 287 V C -0.804 175.034 176.094 -0.427 0.000 1.031 287 V CA -0.797 61.250 62.300 -0.423 0.000 0.871 287 V CB 0.980 32.690 31.823 -0.188 0.000 0.988 287 V HN 0.128 nan 8.190 nan 0.000 0.432 288 Y N 4.002 124.308 120.300 0.010 0.000 2.468 288 Y HA 0.718 5.264 4.550 -0.006 0.000 0.342 288 Y C -0.239 175.622 175.900 -0.066 0.000 1.021 288 Y CA -1.120 57.000 58.100 0.034 0.000 1.079 288 Y CB 2.310 40.748 38.460 -0.037 0.000 1.226 288 Y HN 0.761 nan 8.280 nan 0.000 0.460 289 L N 4.190 125.405 121.223 -0.014 0.000 2.264 289 L HA 0.441 4.777 4.340 -0.006 0.000 0.289 289 L C -0.924 175.818 176.870 -0.213 0.000 1.044 289 L CA -0.486 54.124 54.840 -0.385 0.000 0.807 289 L CB 0.367 41.926 42.059 -0.833 0.000 1.192 289 L HN 0.540 nan 8.230 nan 0.000 0.425 290 N N 5.077 123.662 118.700 -0.191 0.000 2.419 290 N HA 0.615 5.351 4.740 -0.006 0.000 0.264 290 N C 0.371 175.789 175.510 -0.153 0.000 1.031 290 N CA 0.593 53.559 53.050 -0.139 0.000 0.951 290 N CB 1.533 39.955 38.487 -0.107 0.000 1.101 290 N HN 0.992 nan 8.380 nan 0.000 0.488 291 G N 2.351 111.072 108.800 -0.131 0.000 2.408 291 G HA2 -0.184 3.772 3.960 -0.006 0.000 0.204 291 G HA3 -0.184 3.772 3.960 -0.006 0.000 0.204 291 G C -1.540 173.280 174.900 -0.132 0.000 1.186 291 G CA -0.623 44.406 45.100 -0.118 0.000 1.139 291 G HN 0.594 nan 8.290 nan 0.000 0.563 292 D N -1.078 119.240 120.400 -0.135 0.000 2.787 292 D HA 0.622 5.259 4.640 -0.006 0.000 0.246 292 D C 1.013 177.204 176.300 -0.181 0.000 1.150 292 D CA -0.582 53.331 54.000 -0.146 0.000 0.864 292 D CB 1.812 42.556 40.800 -0.093 0.000 1.481 292 D HN 0.451 nan 8.370 nan 0.000 0.509 293 L N 3.178 124.273 121.223 -0.214 0.000 2.131 293 L HA 0.099 4.435 4.340 -0.006 0.000 0.206 293 L C 1.701 178.474 176.870 -0.161 0.000 1.087 293 L CA 1.500 56.220 54.840 -0.201 0.000 0.767 293 L CB -0.130 41.819 42.059 -0.185 0.000 0.917 293 L HN 0.493 nan 8.230 nan 0.000 0.441 294 E N -0.739 119.311 120.200 -0.251 0.000 2.033 294 E HA -0.088 4.259 4.350 -0.006 0.000 0.189 294 E C 0.592 177.110 176.600 -0.137 0.000 0.979 294 E CA 1.180 57.404 56.400 -0.293 0.000 0.802 294 E CB -0.323 28.967 29.700 -0.684 0.000 0.763 294 E HN 0.677 nan 8.360 nan 0.000 0.449 295 H N -0.029 119.018 119.070 -0.039 0.000 2.421 295 H HA 0.533 5.086 4.556 -0.006 0.000 0.241 295 H C 0.062 175.360 175.328 -0.051 0.000 1.428 295 H CA -0.536 55.490 56.048 -0.037 0.000 1.136 295 H CB 0.570 30.318 29.762 -0.024 0.000 1.612 295 H HN 0.031 nan 8.280 nan 0.000 0.537 296 G N 0.175 108.984 108.800 0.015 0.000 2.574 296 G HA2 0.565 4.522 3.960 -0.006 0.000 0.299 296 G HA3 0.565 4.522 3.960 -0.006 0.000 0.299 296 G C -0.413 174.460 174.900 -0.044 0.000 1.298 296 G CA -0.743 44.338 45.100 -0.031 0.000 0.952 296 G HN 0.454 nan 8.290 nan 0.000 0.477 297 A N 1.198 123.980 122.820 -0.064 0.000 2.586 297 A HA 0.386 4.703 4.320 -0.006 0.000 0.231 297 A C -1.133 176.420 177.584 -0.052 0.000 1.055 297 A CA -0.147 51.848 52.037 -0.071 0.000 0.756 297 A CB 0.193 19.146 19.000 -0.078 0.000 0.988 297 A HN 0.398 nan 8.150 nan 0.000 0.509 298 P HA -0.057 nan 4.420 nan 0.000 0.233 298 P C 0.641 177.925 177.300 -0.027 0.000 1.167 298 P CA 1.239 64.318 63.100 -0.034 0.000 0.770 298 P CB 0.121 31.801 31.700 -0.034 0.000 0.837 299 N N -1.117 117.565 118.700 -0.029 0.000 2.171 299 N HA 0.079 4.815 4.740 -0.006 0.000 0.212 299 N C 0.008 175.525 175.510 0.012 0.000 1.184 299 N CA 0.021 53.061 53.050 -0.016 0.000 0.888 299 N CB 0.371 38.837 38.487 -0.034 0.000 1.038 299 N HN 0.135 nan 8.380 nan 0.000 0.517 300 I N 1.156 121.727 120.570 0.001 0.000 2.474 300 I HA 0.386 4.553 4.170 -0.006 0.000 0.294 300 I C -1.223 174.901 176.117 0.012 0.000 1.005 300 I CA -1.096 60.214 61.300 0.016 0.000 1.113 300 I CB 2.305 40.299 38.000 -0.011 0.000 1.289 300 I HN -0.101 nan 8.210 nan 0.000 0.436 301 L N 7.207 128.470 121.223 0.066 0.000 2.491 301 L HA 0.479 4.815 4.340 -0.006 0.000 0.267 301 L C -1.263 175.684 176.870 0.128 0.000 0.971 301 L CA -0.114 54.765 54.840 0.064 0.000 0.857 301 L CB 1.366 43.499 42.059 0.123 0.000 1.226 301 L HN 0.512 nan 8.230 nan 0.000 0.408 302 N N 4.677 123.378 118.700 0.001 0.000 2.511 302 N HA 0.531 5.268 4.740 -0.006 0.000 0.249 302 N C -1.265 174.213 175.510 -0.052 0.000 0.971 302 N CA -0.165 52.878 53.050 -0.012 0.000 0.938 302 N CB 1.750 40.197 38.487 -0.067 0.000 1.131 302 N HN 0.493 nan 8.380 nan 0.000 0.505 303 V N 0.697 120.616 119.914 0.008 0.000 2.715 303 V HA 0.687 4.803 4.120 -0.006 0.000 0.310 303 V C 0.061 175.963 176.094 -0.319 0.000 1.054 303 V CA -0.684 61.536 62.300 -0.135 0.000 0.928 303 V CB 1.651 33.442 31.823 -0.053 0.000 1.007 303 V HN 0.447 nan 8.190 nan 0.000 0.437 304 S N 3.365 118.861 115.700 -0.339 0.000 2.451 304 S HA 0.787 5.254 4.470 -0.006 0.000 0.301 304 S C -0.962 173.361 174.600 -0.461 0.000 1.116 304 S CA -0.211 57.839 58.200 -0.250 0.000 1.093 304 S CB 0.745 63.955 63.200 0.017 0.000 1.017 304 S HN 0.596 nan 8.310 nan 0.000 0.482 305 F N 2.849 122.828 119.950 0.049 0.000 2.375 305 F HA 0.420 4.943 4.527 -0.006 0.000 0.361 305 F C 0.599 176.388 175.800 -0.019 0.000 1.117 305 F CA -1.027 56.969 58.000 -0.005 0.000 1.037 305 F CB 0.702 39.702 39.000 0.000 0.000 1.192 305 F HN 0.376 nan 8.300 nan 0.000 0.452 306 N N 1.797 120.528 118.700 0.052 0.000 2.515 306 N HA 0.185 4.922 4.740 -0.006 0.000 0.279 306 N C -0.411 175.107 175.510 0.013 0.000 1.164 306 N CA -0.258 52.725 53.050 -0.113 0.000 0.982 306 N CB 0.284 38.599 38.487 -0.286 0.000 1.170 306 N HN 0.506 nan 8.380 nan 0.000 0.474 307 Y N -1.590 118.822 120.300 0.185 0.000 3.689 307 Y HA -0.220 4.326 4.550 -0.006 0.000 0.221 307 Y C -0.340 175.701 175.900 0.235 0.000 1.247 307 Y CA 0.409 58.654 58.100 0.242 0.000 1.671 307 Y CB -2.424 36.249 38.460 0.354 0.000 1.521 307 Y HN 0.275 nan 8.280 nan 0.000 0.632 308 V N -3.209 116.841 119.914 0.227 0.000 2.686 308 V HA 0.733 4.850 4.120 -0.006 0.000 0.306 308 V C 0.075 176.235 176.094 0.109 0.000 1.065 308 V CA -1.767 60.616 62.300 0.139 0.000 0.894 308 V CB 2.271 34.131 31.823 0.061 0.000 1.004 308 V HN 0.060 nan 8.190 nan 0.000 0.424 309 E N 3.233 123.484 120.200 0.085 0.000 2.328 309 E HA 0.406 4.752 4.350 -0.006 0.000 0.265 309 E C 1.306 177.938 176.600 0.053 0.000 1.057 309 E CA 0.843 57.280 56.400 0.062 0.000 0.916 309 E CB 1.259 30.986 29.700 0.046 0.000 0.993 309 E HN 0.969 nan 8.360 nan 0.000 0.446 310 G N 3.056 111.900 108.800 0.074 0.000 2.422 310 G HA2 -0.323 3.634 3.960 -0.006 0.000 0.218 310 G HA3 -0.323 3.634 3.960 -0.006 0.000 0.218 310 G C 1.534 176.500 174.900 0.110 0.000 1.140 310 G CA 0.795 45.964 45.100 0.114 0.000 0.775 310 G HN 0.632 nan 8.290 nan 0.000 0.545 311 E N 1.115 121.363 120.200 0.080 0.000 2.147 311 E HA -0.234 4.113 4.350 -0.006 0.000 0.199 311 E C 2.567 179.192 176.600 0.042 0.000 1.005 311 E CA 2.309 58.749 56.400 0.067 0.000 0.810 311 E CB -0.919 28.791 29.700 0.017 0.000 0.736 311 E HN 0.756 nan 8.360 nan 0.000 0.460 312 S N -0.676 115.038 115.700 0.023 0.000 2.503 312 S HA 0.218 4.684 4.470 -0.006 0.000 0.217 312 S C 2.069 176.661 174.600 -0.014 0.000 0.999 312 S CA 0.482 58.685 58.200 0.004 0.000 0.914 312 S CB 0.054 63.253 63.200 -0.001 0.000 0.782 312 S HN 0.459 nan 8.310 nan 0.000 0.520 313 L N 1.290 122.504 121.223 -0.015 0.000 1.990 313 L HA -0.119 4.218 4.340 -0.006 0.000 0.213 313 L C 2.391 179.228 176.870 -0.056 0.000 1.072 313 L CA 1.801 56.606 54.840 -0.058 0.000 0.755 313 L CB -0.451 41.578 42.059 -0.049 0.000 0.889 313 L HN 0.347 nan 8.230 nan 0.000 0.432 314 I N -0.895 119.659 120.570 -0.026 0.000 2.226 314 I HA -0.328 3.838 4.170 -0.006 0.000 0.245 314 I C 2.545 178.653 176.117 -0.016 0.000 1.100 314 I CA 1.224 62.508 61.300 -0.026 0.000 1.374 314 I CB -0.564 37.428 38.000 -0.015 0.000 1.057 314 I HN 0.418 nan 8.210 nan 0.000 0.413 315 M N 0.339 119.934 119.600 -0.009 0.000 2.446 315 M HA -0.120 4.357 4.480 -0.006 0.000 0.263 315 M C 2.162 178.455 176.300 -0.012 0.000 1.066 315 M CA 1.123 56.420 55.300 -0.005 0.000 1.087 315 M CB -0.637 31.962 32.600 -0.001 0.000 1.406 315 M HN 0.238 nan 8.290 nan 0.000 0.459 316 A N -0.733 122.071 122.820 -0.027 0.000 2.044 316 A HA 0.121 4.437 4.320 -0.006 0.000 0.213 316 A C 1.494 179.059 177.584 -0.031 0.000 1.169 316 A CA 0.311 52.325 52.037 -0.039 0.000 0.724 316 A CB -0.039 18.920 19.000 -0.069 0.000 0.840 316 A HN 0.454 nan 8.150 nan 0.000 0.463 317 L N 0.645 121.853 121.223 -0.025 0.000 3.073 317 L HA 0.148 4.484 4.340 -0.006 0.000 0.242 317 L C 1.514 178.401 176.870 0.028 0.000 1.317 317 L CA -0.121 54.722 54.840 0.004 0.000 1.081 317 L CB 0.126 42.187 42.059 0.003 0.000 1.456 317 L HN 0.467 nan 8.230 nan 0.000 0.525 318 K N -1.829 118.586 120.400 0.025 0.000 2.360 318 K HA -0.144 4.173 4.320 -0.006 0.000 0.201 318 K C 0.610 177.243 176.600 0.055 0.000 1.046 318 K CA 1.150 57.456 56.287 0.032 0.000 0.945 318 K CB 0.050 32.565 32.500 0.024 0.000 0.750 318 K HN 0.193 nan 8.250 nan 0.000 0.464 319 D N 0.943 121.394 120.400 0.084 0.000 2.371 319 D HA 0.065 4.702 4.640 -0.006 0.000 0.221 319 D C 0.327 176.708 176.300 0.136 0.000 0.986 319 D CA 0.643 54.720 54.000 0.127 0.000 0.899 319 D CB 0.122 41.059 40.800 0.228 0.000 0.902 319 D HN 0.258 nan 8.370 nan 0.000 0.530 320 L N 0.034 121.326 121.223 0.116 0.000 2.342 320 L HA 0.597 4.933 4.340 -0.006 0.000 0.271 320 L C -0.128 176.776 176.870 0.057 0.000 1.008 320 L CA -1.148 53.763 54.840 0.117 0.000 0.818 320 L CB 2.106 44.263 42.059 0.163 0.000 1.296 320 L HN -0.284 nan 8.230 nan 0.000 0.427 321 A N 3.205 126.045 122.820 0.034 0.000 2.322 321 A HA 0.699 5.016 4.320 -0.006 0.000 0.327 321 A C -0.251 177.247 177.584 -0.143 0.000 1.394 321 A CA -0.414 51.600 52.037 -0.037 0.000 0.921 321 A CB 0.434 19.438 19.000 0.006 0.000 1.153 321 A HN 0.569 nan 8.150 nan 0.000 0.523 322 V N -0.038 119.797 119.914 -0.132 0.000 3.149 322 V HA 0.998 5.115 4.120 -0.006 0.000 0.310 322 V C -0.148 175.850 176.094 -0.160 0.000 1.353 322 V CA -0.134 62.052 62.300 -0.190 0.000 1.040 322 V CB 1.227 32.887 31.823 -0.273 0.000 1.136 322 V HN 1.506 nan 8.190 nan 0.000 0.477 323 S N -1.112 114.483 115.700 -0.175 0.000 2.570 323 S HA 0.573 5.039 4.470 -0.006 0.000 0.270 323 S C 0.305 174.820 174.600 -0.141 0.000 1.149 323 S CA 0.191 58.315 58.200 -0.126 0.000 0.837 323 S CB 1.471 64.616 63.200 -0.092 0.000 1.124 323 S HN 2.185 nan 8.310 nan 0.000 0.465 324 S N 0.661 116.292 115.700 -0.115 0.000 2.492 324 S HA 0.464 4.930 4.470 -0.006 0.000 0.218 324 S C 1.541 176.065 174.600 -0.128 0.000 1.016 324 S CA 0.542 58.669 58.200 -0.122 0.000 0.916 324 S CB -0.350 62.774 63.200 -0.127 0.000 0.791 324 S HN 2.534 nan 8.310 nan 0.000 0.513 325 G N 1.649 110.384 108.800 -0.107 0.000 2.130 325 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.216 325 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.216 325 G C 0.078 174.925 174.900 -0.087 0.000 0.999 325 G CA 0.127 45.171 45.100 -0.093 0.000 0.686 325 G HN 1.210 nan 8.290 nan 0.000 0.515 326 S N -0.790 114.845 115.700 -0.108 0.000 2.693 326 S HA 0.845 5.311 4.470 -0.006 0.000 0.276 326 S C 0.231 174.811 174.600 -0.033 0.000 1.192 326 S CA 0.164 58.299 58.200 -0.108 0.000 0.994 326 S CB 2.366 65.436 63.200 -0.216 0.000 1.012 326 S HN 1.886 nan 8.310 nan 0.000 0.550 327 A N 1.072 123.889 122.820 -0.006 0.000 2.360 327 A HA 0.592 4.908 4.320 -0.006 0.000 0.309 327 A C 0.582 178.179 177.584 0.021 0.000 1.311 327 A CA -0.464 51.582 52.037 0.016 0.000 0.805 327 A CB -0.915 18.101 19.000 0.026 0.000 1.144 327 A HN 2.236 nan 8.150 nan 0.000 0.486 334 E N 1.253 121.540 120.200 0.144 0.000 2.281 334 E HA 0.585 4.931 4.350 -0.006 0.000 0.262 334 E C -2.651 173.981 176.600 0.055 0.000 0.933 334 E CA -1.849 54.647 56.400 0.160 0.000 0.809 334 E CB 1.961 31.720 29.700 0.097 0.000 1.242 334 E HN -0.039 nan 8.360 nan 0.000 0.418 335 P HA 0.127 nan 4.420 nan 0.000 0.289 335 P C -0.414 176.862 177.300 -0.040 0.000 1.293 335 P CA -0.625 62.420 63.100 -0.091 0.000 0.897 335 P CB 1.075 32.781 31.700 0.010 0.000 1.166 336 S N 1.203 116.845 115.700 -0.097 0.000 2.931 336 S HA -0.154 4.312 4.470 -0.006 0.000 0.342 336 S C 1.173 175.737 174.600 -0.061 0.000 1.220 336 S CA 0.027 58.168 58.200 -0.099 0.000 1.045 336 S CB -0.729 62.376 63.200 -0.158 0.000 0.758 336 S HN 0.470 nan 8.310 nan 0.000 0.508 337 Y N 4.263 124.535 120.300 -0.047 0.000 2.421 337 Y HA 0.072 4.618 4.550 -0.006 0.000 0.292 337 Y C 1.584 177.465 175.900 -0.031 0.000 1.136 337 Y CA 0.991 59.067 58.100 -0.040 0.000 1.255 337 Y CB -0.653 37.778 38.460 -0.048 0.000 0.991 337 Y HN 0.415 nan 8.280 nan 0.000 0.552 338 V N 1.315 120.873 119.914 -0.592 0.000 2.323 338 V HA -0.249 3.867 4.120 -0.006 0.000 0.244 338 V C 2.475 178.469 176.094 -0.167 0.000 1.041 338 V CA 1.817 63.888 62.300 -0.382 0.000 1.025 338 V CB -0.649 30.913 31.823 -0.435 0.000 0.656 338 V HN 0.494 nan 8.190 nan 0.000 0.451 339 L N -0.599 120.534 121.223 -0.150 0.000 2.141 339 L HA -0.135 4.201 4.340 -0.006 0.000 0.209 339 L C 2.704 179.543 176.870 -0.051 0.000 1.094 339 L CA 1.453 56.239 54.840 -0.090 0.000 0.763 339 L CB -0.584 41.426 42.059 -0.081 0.000 0.908 339 L HN 0.208 nan 8.230 nan 0.000 0.437 340 R N -0.096 120.385 120.500 -0.031 0.000 2.115 340 R HA -0.089 4.247 4.340 -0.006 0.000 0.230 340 R C 2.420 178.723 176.300 0.005 0.000 1.111 340 R CA 1.143 57.244 56.100 0.001 0.000 0.976 340 R CB -0.283 30.035 30.300 0.030 0.000 0.870 340 R HN 0.356 nan 8.270 nan 0.000 0.445 341 A N 0.817 123.640 122.820 0.006 0.000 1.929 341 A HA -0.069 4.247 4.320 -0.006 0.000 0.216 341 A C 2.036 179.619 177.584 -0.003 0.000 1.176 341 A CA 0.835 52.882 52.037 0.016 0.000 0.628 341 A CB -0.362 18.660 19.000 0.037 0.000 0.816 341 A HN 0.185 nan 8.150 nan 0.000 0.444 342 L N -1.671 119.537 121.223 -0.025 0.000 2.191 342 L HA -0.058 4.279 4.340 -0.006 0.000 0.212 342 L C 1.944 178.794 176.870 -0.033 0.000 1.103 342 L CA 1.208 56.028 54.840 -0.034 0.000 0.769 342 L CB -0.362 41.665 42.059 -0.053 0.000 0.908 342 L HN 0.655 nan 8.230 nan 0.000 0.438 343 G N -0.593 108.190 108.800 -0.028 0.000 2.260 343 G HA2 -0.174 3.782 3.960 -0.006 0.000 0.179 343 G HA3 -0.174 3.782 3.960 -0.006 0.000 0.179 343 G C 0.300 175.180 174.900 -0.033 0.000 1.002 343 G CA -0.117 44.967 45.100 -0.026 0.000 0.677 343 G HN 0.209 nan 8.290 nan 0.000 0.486 344 L N 1.236 122.436 121.223 -0.040 0.000 2.439 344 L HA 0.578 4.914 4.340 -0.006 0.000 0.269 344 L C 0.732 177.593 176.870 -0.015 0.000 1.179 344 L CA -0.522 54.294 54.840 -0.040 0.000 0.828 344 L CB 0.004 42.036 42.059 -0.045 0.000 1.106 344 L HN 0.384 nan 8.230 nan 0.000 0.467 345 N N -0.218 118.476 118.700 -0.010 0.000 2.399 345 N HA 0.022 4.759 4.740 -0.006 0.000 0.250 345 N C 0.093 175.621 175.510 0.030 0.000 1.272 345 N CA -0.414 52.642 53.050 0.010 0.000 0.928 345 N CB 0.443 38.936 38.487 0.010 0.000 1.158 345 N HN 0.566 nan 8.380 nan 0.000 0.463 346 D N -0.400 120.027 120.400 0.046 0.000 2.218 346 D HA -0.130 4.506 4.640 -0.006 0.000 0.204 346 D C 1.066 177.434 176.300 0.112 0.000 0.976 346 D CA 1.247 55.296 54.000 0.082 0.000 0.853 346 D CB -0.083 40.763 40.800 0.077 0.000 0.939 346 D HN 0.695 nan 8.370 nan 0.000 0.481 347 E N -0.143 120.100 120.200 0.072 0.000 2.076 347 E HA -0.023 4.323 4.350 -0.006 0.000 0.190 347 E C 2.120 178.775 176.600 0.093 0.000 0.979 347 E CA 0.096 56.540 56.400 0.074 0.000 0.807 347 E CB 0.057 29.785 29.700 0.047 0.000 0.761 347 E HN 0.212 nan 8.360 nan 0.000 0.454 348 L N 0.563 121.820 121.223 0.057 0.000 2.056 348 L HA -0.127 4.210 4.340 -0.006 0.000 0.207 348 L C 2.438 179.347 176.870 0.066 0.000 1.078 348 L CA 1.117 55.987 54.840 0.049 0.000 0.749 348 L CB -0.373 41.695 42.059 0.014 0.000 0.901 348 L HN 0.130 nan 8.230 nan 0.000 0.433 349 A N -1.106 121.747 122.820 0.054 0.000 1.940 349 A HA -0.317 4.000 4.320 -0.006 0.000 0.219 349 A C 1.919 179.522 177.584 0.031 0.000 1.176 349 A CA 1.928 53.981 52.037 0.027 0.000 0.631 349 A CB -0.872 18.137 19.000 0.016 0.000 0.814 349 A HN 0.571 nan 8.150 nan 0.000 0.446 350 H N 0.317 119.399 119.070 0.020 0.000 2.423 350 H HA 0.001 4.554 4.556 -0.006 0.000 0.297 350 H C 1.287 176.639 175.328 0.039 0.000 1.075 350 H CA 1.506 57.569 56.048 0.024 0.000 1.342 350 H CB 0.113 29.890 29.762 0.025 0.000 1.395 350 H HN 0.548 nan 8.280 nan 0.000 0.530 351 S N -0.303 115.504 115.700 0.179 0.000 2.519 351 S HA 0.319 4.786 4.470 -0.006 0.000 0.245 351 S C -0.177 174.564 174.600 0.235 0.000 1.152 351 S CA -0.653 57.656 58.200 0.182 0.000 1.175 351 S CB 0.571 63.880 63.200 0.182 0.000 0.829 351 S HN 0.042 nan 8.310 nan 0.000 0.472 352 S N 2.022 117.803 115.700 0.134 0.000 2.503 352 S HA 0.652 5.119 4.470 -0.006 0.000 0.301 352 S C -0.500 174.136 174.600 0.060 0.000 1.087 352 S CA -0.734 57.532 58.200 0.110 0.000 1.042 352 S CB 0.866 64.070 63.200 0.007 0.000 1.043 352 S HN 0.356 nan 8.310 nan 0.000 0.489 353 I N 2.647 123.264 120.570 0.078 0.000 2.474 353 I HA 0.450 4.617 4.170 -0.006 0.000 0.294 353 I C 0.175 176.099 176.117 -0.322 0.000 1.005 353 I CA -0.694 60.502 61.300 -0.174 0.000 1.113 353 I CB 1.588 39.406 38.000 -0.304 0.000 1.289 353 I HN 0.558 nan 8.210 nan 0.000 0.436 354 R N 6.350 126.641 120.500 -0.348 0.000 2.215 354 R HA 0.409 4.746 4.340 -0.006 0.000 0.336 354 R C -1.739 174.374 176.300 -0.312 0.000 0.996 354 R CA -0.377 55.581 56.100 -0.236 0.000 0.847 354 R CB 0.433 30.655 30.300 -0.130 0.000 1.127 354 R HN 0.291 nan 8.270 nan 0.000 0.465 355 F N 2.676 122.646 119.950 0.033 0.000 2.404 355 F HA 0.215 4.738 4.527 -0.006 0.000 0.358 355 F C 0.634 176.455 175.800 0.035 0.000 1.120 355 F CA -0.362 57.664 58.000 0.043 0.000 1.144 355 F CB 1.637 40.681 39.000 0.075 0.000 1.133 355 F HN 0.406 nan 8.300 nan 0.000 0.495 356 S N 4.856 120.666 115.700 0.183 0.000 2.552 356 S HA 0.772 5.238 4.470 -0.006 0.000 0.314 356 S C -0.751 173.984 174.600 0.225 0.000 1.099 356 S CA -0.927 57.367 58.200 0.158 0.000 1.070 356 S CB 0.823 64.090 63.200 0.112 0.000 0.998 356 S HN 0.516 nan 8.310 nan 0.000 0.474 357 L N 2.721 124.003 121.223 0.098 0.000 2.431 357 L HA 0.912 5.248 4.340 -0.006 0.000 0.260 357 L C 0.947 177.560 176.870 -0.428 0.000 1.098 357 L CA -0.636 54.173 54.840 -0.052 0.000 0.800 357 L CB 0.967 43.007 42.059 -0.032 0.000 1.210 357 L HN 0.965 nan 8.230 nan 0.000 0.465 358 G N -0.329 107.979 108.800 -0.821 0.000 2.650 358 G HA2 0.248 4.204 3.960 -0.006 0.000 0.310 358 G HA3 0.248 4.204 3.960 -0.006 0.000 0.310 358 G C -0.046 174.613 174.900 -0.402 0.000 1.270 358 G CA -0.525 44.025 45.100 -0.918 0.000 0.810 358 G HN 0.532 nan 8.290 nan 0.000 0.493 359 R N -1.197 119.215 120.500 -0.147 0.000 2.105 359 R HA 0.034 4.370 4.340 -0.006 0.000 0.239 359 R C 1.494 177.661 176.300 -0.220 0.000 1.135 359 R CA 1.851 57.798 56.100 -0.255 0.000 0.967 359 R CB -0.324 29.580 30.300 -0.661 0.000 0.861 359 R HN 0.334 nan 8.270 nan 0.000 0.442 360 F N -0.129 119.855 119.950 0.058 0.000 2.693 360 F HA 0.190 4.713 4.527 -0.006 0.000 0.303 360 F C 0.176 176.052 175.800 0.126 0.000 1.097 360 F CA 0.118 58.188 58.000 0.116 0.000 1.330 360 F CB 0.649 39.768 39.000 0.198 0.000 1.067 360 F HN -0.179 nan 8.300 nan 0.000 0.565 361 T N 0.677 115.347 114.554 0.192 0.000 2.817 361 T HA 0.340 4.686 4.350 -0.006 0.000 0.293 361 T C 0.599 175.348 174.700 0.082 0.000 0.964 361 T CA -0.256 61.938 62.100 0.157 0.000 1.085 361 T CB 0.955 69.881 68.868 0.097 0.000 0.921 361 T HN 0.189 nan 8.240 nan 0.000 0.502 362 T N 0.467 115.076 114.554 0.093 0.000 2.870 362 T HA 0.458 4.804 4.350 -0.006 0.000 0.277 362 T C 1.045 175.776 174.700 0.050 0.000 1.000 362 T CA -0.854 61.281 62.100 0.058 0.000 0.982 362 T CB 1.361 70.266 68.868 0.061 0.000 1.249 362 T HN 0.481 nan 8.240 nan 0.000 0.589 363 E N -0.142 120.080 120.200 0.037 0.000 2.112 363 E HA -0.065 4.281 4.350 -0.006 0.000 0.190 363 E C 2.004 178.633 176.600 0.049 0.000 0.979 363 E CA 0.705 57.125 56.400 0.034 0.000 0.814 363 E CB 0.011 29.724 29.700 0.021 0.000 0.762 363 E HN 0.868 nan 8.360 nan 0.000 0.460 364 E N 1.452 121.683 120.200 0.053 0.000 2.085 364 E HA -0.249 4.098 4.350 -0.006 0.000 0.194 364 E C 1.688 178.346 176.600 0.098 0.000 0.994 364 E CA 1.396 57.835 56.400 0.066 0.000 0.801 364 E CB 0.117 29.846 29.700 0.049 0.000 0.743 364 E HN 0.244 nan 8.360 nan 0.000 0.453 365 E N 0.105 120.360 120.200 0.092 0.000 2.107 365 E HA -0.149 4.197 4.350 -0.006 0.000 0.191 365 E C 2.197 178.884 176.600 0.146 0.000 0.982 365 E CA 0.727 57.198 56.400 0.119 0.000 0.809 365 E CB 0.013 29.783 29.700 0.117 0.000 0.756 365 E HN 0.381 nan 8.360 nan 0.000 0.459 366 I N 2.073 122.701 120.570 0.098 0.000 2.179 366 I HA -0.226 3.940 4.170 -0.006 0.000 0.242 366 I C 1.795 177.941 176.117 0.048 0.000 1.088 366 I CA 1.382 62.718 61.300 0.060 0.000 1.357 366 I CB -0.911 37.108 38.000 0.032 0.000 1.051 366 I HN 0.060 nan 8.210 nan 0.000 0.409 367 D N -0.076 120.360 120.400 0.061 0.000 2.117 367 D HA -0.236 4.401 4.640 -0.006 0.000 0.198 367 D C 2.095 178.430 176.300 0.058 0.000 0.982 367 D CA 1.173 55.197 54.000 0.042 0.000 0.828 367 D CB -0.531 40.295 40.800 0.044 0.000 0.967 367 D HN 0.346 nan 8.370 nan 0.000 0.464 368 Y N 1.817 122.118 120.300 0.001 0.000 2.165 368 Y HA -0.260 4.287 4.550 -0.006 0.000 0.286 368 Y C 2.331 178.232 175.900 0.002 0.000 1.155 368 Y CA 1.902 60.006 58.100 0.006 0.000 1.164 368 Y CB -0.362 38.111 38.460 0.021 0.000 0.978 368 Y HN -0.106 nan 8.280 nan 0.000 0.513 369 T N 1.253 115.891 114.554 0.140 0.000 2.674 369 T HA -0.216 4.131 4.350 -0.006 0.000 0.265 369 T C 1.968 176.623 174.700 -0.074 0.000 1.039 369 T CA 2.017 64.148 62.100 0.052 0.000 1.150 369 T CB -0.508 68.388 68.868 0.047 0.000 0.864 369 T HN 0.344 nan 8.240 nan 0.000 0.427 370 I N 1.365 121.886 120.570 -0.081 0.000 2.087 370 I HA -0.296 3.870 4.170 -0.006 0.000 0.240 370 I C 2.881 178.926 176.117 -0.120 0.000 1.054 370 I CA 2.083 63.322 61.300 -0.102 0.000 1.311 370 I CB -0.581 37.369 38.000 -0.083 0.000 1.024 370 I HN 0.490 nan 8.210 nan 0.000 0.402 371 E N 1.436 121.548 120.200 -0.146 0.000 2.049 371 E HA -0.311 4.035 4.350 -0.006 0.000 0.198 371 E C 2.313 178.786 176.600 -0.212 0.000 1.007 371 E CA 1.690 57.982 56.400 -0.180 0.000 0.809 371 E CB -0.472 29.098 29.700 -0.216 0.000 0.749 371 E HN 0.333 nan 8.360 nan 0.000 0.450 372 L N 1.119 122.167 121.223 -0.292 0.000 2.042 372 L HA -0.162 4.174 4.340 -0.006 0.000 0.210 372 L C 2.458 179.237 176.870 -0.153 0.000 1.076 372 L CA 1.428 56.117 54.840 -0.253 0.000 0.749 372 L CB -0.402 41.503 42.059 -0.255 0.000 0.893 372 L HN 0.158 nan 8.230 nan 0.000 0.432 373 V N -0.253 119.590 119.914 -0.119 0.000 2.343 373 V HA -0.270 3.846 4.120 -0.006 0.000 0.247 373 V C 2.679 178.696 176.094 -0.128 0.000 1.051 373 V CA 1.932 64.167 62.300 -0.109 0.000 1.036 373 V CB -0.747 31.055 31.823 -0.034 0.000 0.654 373 V HN 0.447 nan 8.190 nan 0.000 0.451 374 R N 0.285 120.718 120.500 -0.112 0.000 2.082 374 R HA -0.206 4.130 4.340 -0.006 0.000 0.234 374 R C 2.430 178.654 176.300 -0.127 0.000 1.136 374 R CA 1.667 57.701 56.100 -0.110 0.000 0.935 374 R CB -0.468 29.773 30.300 -0.099 0.000 0.842 374 R HN 0.279 nan 8.270 nan 0.000 0.430 375 K N 0.546 120.871 120.400 -0.125 0.000 2.209 375 K HA -0.037 4.279 4.320 -0.006 0.000 0.204 375 K C 2.073 178.598 176.600 -0.125 0.000 1.048 375 K CA 1.368 57.585 56.287 -0.117 0.000 0.940 375 K CB 0.010 32.443 32.500 -0.113 0.000 0.729 375 K HN 0.022 nan 8.250 nan 0.000 0.451 376 S N 0.104 115.719 115.700 -0.141 0.000 2.348 376 S HA 0.019 4.485 4.470 -0.006 0.000 0.219 376 S C 1.599 176.090 174.600 -0.182 0.000 1.033 376 S CA 0.777 58.889 58.200 -0.147 0.000 0.974 376 S CB -0.109 63.000 63.200 -0.151 0.000 0.868 376 S HN 0.148 nan 8.310 nan 0.000 0.459 377 I N 2.194 122.628 120.570 -0.227 0.000 2.567 377 I HA -0.084 4.083 4.170 -0.006 0.000 0.257 377 I C 2.428 178.382 176.117 -0.272 0.000 1.184 377 I CA 0.997 62.140 61.300 -0.262 0.000 1.451 377 I CB -1.962 35.883 38.000 -0.258 0.000 1.089 377 I HN 0.328 nan 8.210 nan 0.000 0.441 378 G N 0.338 109.005 108.800 -0.222 0.000 2.394 378 G HA2 -0.206 3.750 3.960 -0.006 0.000 0.214 378 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.214 378 G C 1.955 176.743 174.900 -0.187 0.000 1.176 378 G CA 0.164 45.134 45.100 -0.217 0.000 0.786 378 G HN 0.242 nan 8.290 nan 0.000 0.533 379 R N -0.395 120.021 120.500 -0.141 0.000 2.066 379 R HA 0.128 4.465 4.340 -0.006 0.000 0.232 379 R C 2.650 178.890 176.300 -0.100 0.000 1.131 379 R CA 0.680 56.719 56.100 -0.101 0.000 0.955 379 R CB -0.404 29.849 30.300 -0.079 0.000 0.851 379 R HN 0.289 nan 8.270 nan 0.000 0.432 380 L N 0.062 121.214 121.223 -0.119 0.000 2.042 380 L HA -0.226 4.110 4.340 -0.006 0.000 0.210 380 L C 2.497 179.311 176.870 -0.094 0.000 1.076 380 L CA 1.664 56.448 54.840 -0.093 0.000 0.749 380 L CB -0.418 41.580 42.059 -0.102 0.000 0.893 380 L HN 0.246 nan 8.230 nan 0.000 0.432 381 R N -0.393 119.984 120.500 -0.205 0.000 2.115 381 R HA -0.130 4.206 4.340 -0.006 0.000 0.226 381 R C 1.907 178.141 176.300 -0.111 0.000 1.100 381 R CA 1.030 56.956 56.100 -0.290 0.000 0.980 381 R CB -0.153 29.587 30.300 -0.933 0.000 0.875 381 R HN 0.334 nan 8.270 nan 0.000 0.445 382 D N 0.640 120.979 120.400 -0.102 0.000 2.133 382 D HA -0.165 4.471 4.640 -0.006 0.000 0.195 382 D C 1.221 177.544 176.300 0.038 0.000 0.997 382 D CA 1.368 55.364 54.000 -0.007 0.000 0.840 382 D CB 0.103 40.888 40.800 -0.026 0.000 0.947 382 D HN 0.188 nan 8.370 nan 0.000 0.452 383 L N -0.271 120.964 121.223 0.020 0.000 2.700 383 L HA 0.133 4.470 4.340 -0.006 0.000 0.234 383 L C 0.667 177.572 176.870 0.059 0.000 1.156 383 L CA -0.088 54.773 54.840 0.035 0.000 0.946 383 L CB 0.634 42.701 42.059 0.014 0.000 1.216 383 L HN -0.231 nan 8.230 nan 0.000 0.493 384 S N 0.266 116.024 115.700 0.096 0.000 2.422 384 S HA 0.331 4.798 4.470 -0.006 0.000 0.298 384 S C -1.595 173.104 174.600 0.164 0.000 1.118 384 S CA -1.375 56.907 58.200 0.136 0.000 1.083 384 S CB 1.016 64.327 63.200 0.184 0.000 0.971 384 S HN -0.060 nan 8.310 nan 0.000 0.478 385 P HA -0.059 nan 4.420 nan 0.000 0.223 385 P C 1.085 178.458 177.300 0.122 0.000 1.144 385 P CA 0.366 63.527 63.100 0.102 0.000 0.783 385 P CB 0.208 31.952 31.700 0.075 0.000 0.771 386 L N -1.913 119.415 121.223 0.176 0.000 2.127 386 L HA 0.055 4.392 4.340 -0.006 0.000 0.203 386 L C 2.133 179.134 176.870 0.218 0.000 1.080 386 L CA 1.426 56.394 54.840 0.213 0.000 0.768 386 L CB -1.466 40.764 42.059 0.285 0.000 0.924 386 L HN 0.088 nan 8.230 nan 0.000 0.444 387 W N 0.663 122.016 121.300 0.088 0.000 2.355 387 W HA -0.282 4.375 4.660 -0.006 0.000 0.309 387 W C 2.295 178.844 176.519 0.051 0.000 1.206 387 W CA 1.825 59.212 57.345 0.070 0.000 1.284 387 W CB 0.016 29.530 29.460 0.090 0.000 1.145 387 W HN 0.339 nan 8.180 nan 0.000 0.502 388 E N 0.601 120.891 120.200 0.151 0.000 2.130 388 E HA -0.316 4.030 4.350 -0.006 0.000 0.196 388 E C 2.354 178.900 176.600 -0.090 0.000 0.998 388 E CA 2.312 58.726 56.400 0.023 0.000 0.806 388 E CB -0.925 28.816 29.700 0.068 0.000 0.738 388 E HN 0.257 nan 8.360 nan 0.000 0.459 389 M N -0.633 118.925 119.600 -0.070 0.000 2.065 389 M HA -0.235 4.241 4.480 -0.006 0.000 0.259 389 M C 2.143 178.301 176.300 -0.236 0.000 1.071 389 M CA 2.157 57.391 55.300 -0.110 0.000 1.109 389 M CB -0.410 32.160 32.600 -0.050 0.000 1.313 389 M HN 0.383 nan 8.290 nan 0.000 0.408 390 Y N 0.960 120.933 120.300 -0.546 0.000 2.207 390 Y HA -0.220 4.327 4.550 -0.006 0.000 0.287 390 Y C 1.928 177.443 175.900 -0.641 0.000 1.156 390 Y CA 1.684 59.313 58.100 -0.784 0.000 1.182 390 Y CB -0.225 37.374 38.460 -1.435 0.000 0.979 390 Y HN 0.124 nan 8.280 nan 0.000 0.521 391 K N 1.429 121.417 120.400 -0.687 0.000 2.555 391 K HA -0.083 4.234 4.320 -0.006 0.000 0.193 391 K C 0.211 176.587 176.600 -0.374 0.000 1.032 391 K CA 0.792 56.740 56.287 -0.564 0.000 1.004 391 K CB -0.320 31.968 32.500 -0.352 0.000 0.804 391 K HN 0.650 nan 8.250 nan 0.000 0.496 392 Q N 0.000 119.601 119.800 -0.332 0.000 2.315 392 Q HA 0.000 4.336 4.340 -0.006 0.000 0.214 392 Q CA 0.000 55.672 55.803 -0.218 0.000 1.022 392 Q CB 0.000 28.601 28.738 -0.228 0.000 1.108 392 Q HN 0.000 nan 8.270 nan 0.000 0.481