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 1k82_1_B DATA FIRST_RESID 1 DATA SEQUENCE PELPEVETSR RGIEPHLVGA TILHAVVRNG RLRWPVSEEI YRLSDQPVLS DATA SEQUENCE VQRRAKYLLL ELPEGWIIIH LGMSGSLRIL PEELPPEKHD HVDLVMSNGK DATA SEQUENCE VLRYTDPRRF GAWLWTKELE GHNVLTHLGP EPLSDDFNGE YLHQKCAKKK DATA SEQUENCE TAIKPWLMDN KLVVGVGNIY ASESLFAAGI HPDRLASSLS LAECELLARV DATA SEQUENCE IKAVLLRSIE QGGTTLXXXX XXXXKPGYFA QELQVYGRKG EPCRVCGTPI DATA SEQUENCE VATKHAQRAT FYCRQCQK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.273 177.300 -0.044 0.000 1.155 1 P CA 0.000 63.075 63.100 -0.042 0.000 0.800 1 P CB 0.000 31.653 31.700 -0.078 0.000 0.726 2 E N 0.497 120.704 120.200 0.011 0.000 2.568 2 E HA 0.425 4.723 4.350 -0.087 0.000 0.242 2 E C 0.652 177.224 176.600 -0.047 0.000 0.945 2 E CA -1.068 55.343 56.400 0.018 0.000 0.918 2 E CB 1.238 31.035 29.700 0.160 0.000 1.386 2 E HN 0.281 nan 8.360 nan 0.000 0.426 3 L N 1.004 122.166 121.223 -0.103 0.000 1.990 3 L HA -0.153 4.135 4.340 -0.087 0.000 0.213 3 L C -0.912 175.852 176.870 -0.177 0.000 1.072 3 L CA 2.095 56.842 54.840 -0.154 0.000 0.755 3 L CB -0.760 41.180 42.059 -0.197 0.000 0.889 3 L HN 0.407 nan 8.230 nan 0.000 0.432 4 P HA -0.146 nan 4.420 nan 0.000 0.218 4 P C 1.057 178.282 177.300 -0.126 0.000 1.148 4 P CA 1.296 64.245 63.100 -0.253 0.000 0.822 4 P CB 0.056 31.496 31.700 -0.433 0.000 0.784 5 E N -0.891 119.268 120.200 -0.068 0.000 2.072 5 E HA -0.090 4.208 4.350 -0.087 0.000 0.191 5 E C 1.996 178.568 176.600 -0.046 0.000 0.985 5 E CA 0.833 57.214 56.400 -0.031 0.000 0.801 5 E CB -1.196 28.501 29.700 -0.006 0.000 0.750 5 E HN 0.032 nan 8.360 nan 0.000 0.452 6 V N 0.709 120.583 119.914 -0.068 0.000 2.453 6 V HA -0.175 3.893 4.120 -0.087 0.000 0.247 6 V C 2.242 178.302 176.094 -0.056 0.000 1.048 6 V CA 1.695 63.954 62.300 -0.068 0.000 1.049 6 V CB -0.331 31.436 31.823 -0.093 0.000 0.672 6 V HN 0.195 nan 8.190 nan 0.000 0.457 7 E N 0.653 120.810 120.200 -0.071 0.000 2.110 7 E HA -0.185 4.113 4.350 -0.087 0.000 0.193 7 E C 2.134 178.708 176.600 -0.044 0.000 0.988 7 E CA 1.969 58.332 56.400 -0.062 0.000 0.804 7 E CB -0.457 29.192 29.700 -0.084 0.000 0.745 7 E HN 0.550 nan 8.360 nan 0.000 0.458 8 T N -0.430 114.097 114.554 -0.044 0.000 2.746 8 T HA -0.102 4.196 4.350 -0.087 0.000 0.267 8 T C 1.962 176.660 174.700 -0.004 0.000 1.039 8 T CA 1.397 63.483 62.100 -0.023 0.000 1.142 8 T CB -0.338 68.519 68.868 -0.018 0.000 0.866 8 T HN 0.107 nan 8.240 nan 0.000 0.444 9 S N 0.590 116.287 115.700 -0.005 0.000 2.383 9 S HA -0.048 4.370 4.470 -0.087 0.000 0.227 9 S C 2.075 176.685 174.600 0.017 0.000 1.026 9 S CA 0.758 58.965 58.200 0.012 0.000 0.981 9 S CB -0.193 63.013 63.200 0.011 0.000 0.818 9 S HN 0.397 nan 8.310 nan 0.000 0.472 10 R N 1.163 121.663 120.500 0.001 0.000 2.073 10 R HA -0.002 4.286 4.340 -0.087 0.000 0.234 10 R C 2.316 178.622 176.300 0.011 0.000 1.134 10 R CA 1.225 57.327 56.100 0.004 0.000 0.952 10 R CB -0.103 30.192 30.300 -0.008 0.000 0.850 10 R HN 0.282 nan 8.270 nan 0.000 0.433 11 R N -0.892 119.610 120.500 0.004 0.000 2.115 11 R HA -0.026 4.262 4.340 -0.087 0.000 0.226 11 R C 2.283 178.595 176.300 0.020 0.000 1.100 11 R CA 1.160 57.263 56.100 0.004 0.000 0.980 11 R CB -0.261 30.036 30.300 -0.006 0.000 0.875 11 R HN 0.360 nan 8.270 nan 0.000 0.445 12 G N 1.527 110.350 108.800 0.039 0.000 2.408 12 G HA2 -0.164 3.744 3.960 -0.087 0.000 0.215 12 G HA3 -0.164 3.744 3.960 -0.087 0.000 0.215 12 G C 1.495 176.477 174.900 0.138 0.000 1.156 12 G CA 0.582 45.729 45.100 0.078 0.000 0.793 12 G HN 0.377 nan 8.290 nan 0.000 0.535 13 I N -1.653 118.981 120.570 0.107 0.000 2.716 13 I HA 0.167 4.285 4.170 -0.087 0.000 0.259 13 I C 2.228 178.411 176.117 0.110 0.000 1.172 13 I CA 1.340 62.723 61.300 0.139 0.000 1.478 13 I CB -0.314 37.744 38.000 0.097 0.000 1.104 13 I HN 0.209 nan 8.210 nan 0.000 0.439 14 E N 2.881 123.111 120.200 0.051 0.000 2.049 14 E HA -0.198 4.100 4.350 -0.087 0.000 0.198 14 E C -0.434 176.156 176.600 -0.016 0.000 1.007 14 E CA 2.193 58.604 56.400 0.018 0.000 0.809 14 E CB -0.978 28.723 29.700 0.002 0.000 0.749 14 E HN 0.403 nan 8.360 nan 0.000 0.450 15 P HA -0.143 nan 4.420 nan 0.000 0.225 15 P C 0.589 177.753 177.300 -0.226 0.000 1.148 15 P CA 1.318 64.310 63.100 -0.180 0.000 0.779 15 P CB -0.088 31.441 31.700 -0.285 0.000 0.780 16 H N -1.454 117.624 119.070 0.014 0.000 2.575 16 H HA 0.269 4.773 4.556 -0.087 0.000 0.267 16 H C 1.836 177.175 175.328 0.019 0.000 0.966 16 H CA 0.454 56.511 56.048 0.016 0.000 1.165 16 H CB 0.442 30.216 29.762 0.020 0.000 1.433 16 H HN 0.207 nan 8.280 nan 0.000 0.544 17 L N -0.379 120.907 121.223 0.104 0.000 2.600 17 L HA 0.143 4.431 4.340 -0.087 0.000 0.213 17 L C 0.676 177.568 176.870 0.036 0.000 1.045 17 L CA 0.105 54.989 54.840 0.073 0.000 0.863 17 L CB 0.382 42.484 42.059 0.071 0.000 1.189 17 L HN -0.167 nan 8.230 nan 0.000 0.484 18 V N 1.877 121.802 119.914 0.017 0.000 2.617 18 V HA 0.166 4.234 4.120 -0.087 0.000 0.304 18 V C 1.378 177.471 176.094 -0.002 0.000 1.040 18 V CA 1.469 63.768 62.300 -0.000 0.000 1.149 18 V CB 0.136 31.952 31.823 -0.011 0.000 0.914 18 V HN 0.697 nan 8.190 nan 0.000 0.487 19 G N 3.327 112.125 108.800 -0.004 0.000 2.253 19 G HA2 -0.123 3.785 3.960 -0.087 0.000 0.251 19 G HA3 -0.123 3.785 3.960 -0.087 0.000 0.251 19 G C 0.370 175.274 174.900 0.007 0.000 0.998 19 G CA 0.288 45.386 45.100 -0.002 0.000 0.621 19 G HN 1.483 nan 8.290 nan 0.000 0.524 20 A N -0.698 122.132 122.820 0.016 0.000 2.261 20 A HA 0.895 5.163 4.320 -0.087 0.000 0.323 20 A C 0.191 177.790 177.584 0.024 0.000 1.107 20 A CA 0.662 52.714 52.037 0.025 0.000 0.883 20 A CB 1.153 20.177 19.000 0.040 0.000 1.251 20 A HN 0.717 nan 8.150 nan 0.000 0.502 21 T N 0.846 115.416 114.554 0.028 0.000 2.841 21 T HA 0.469 4.767 4.350 -0.087 0.000 0.283 21 T C -0.292 174.428 174.700 0.034 0.000 1.000 21 T CA -0.062 62.055 62.100 0.028 0.000 0.977 21 T CB 0.730 69.614 68.868 0.026 0.000 0.979 21 T HN 0.412 nan 8.240 nan 0.000 0.446 22 I N 4.564 125.157 120.570 0.039 0.000 2.406 22 I HA 0.092 4.210 4.170 -0.087 0.000 0.293 22 I C 1.534 177.681 176.117 0.049 0.000 1.101 22 I CA -0.125 61.199 61.300 0.040 0.000 1.334 22 I CB 0.423 38.457 38.000 0.056 0.000 1.421 22 I HN 0.619 nan 8.210 nan 0.000 0.513 23 L N 6.411 127.663 121.223 0.049 0.000 1.994 23 L HA -0.126 4.162 4.340 -0.087 0.000 0.208 23 L C 0.594 177.596 176.870 0.220 0.000 1.071 23 L CA 1.339 56.258 54.840 0.132 0.000 0.745 23 L CB -0.541 41.636 42.059 0.196 0.000 0.892 23 L HN 0.812 nan 8.230 nan 0.000 0.431 24 H N -4.445 114.638 119.070 0.021 0.000 2.904 24 H HA 0.659 5.163 4.556 -0.086 0.000 0.290 24 H C -1.271 174.067 175.328 0.016 0.000 1.437 24 H CA -0.670 55.388 56.048 0.016 0.000 1.147 24 H CB 0.925 30.694 29.762 0.012 0.000 1.824 24 H HN -0.073 nan 8.280 nan 0.000 0.505 25 A N 0.843 123.689 122.820 0.044 0.000 2.324 25 A HA 0.650 4.918 4.320 -0.087 0.000 0.330 25 A C -0.912 176.697 177.584 0.041 0.000 1.165 25 A CA -0.670 51.341 52.037 -0.044 0.000 0.813 25 A CB 1.238 20.199 19.000 -0.064 0.000 1.197 25 A HN 0.575 nan 8.150 nan 0.000 0.484 26 V N 3.015 122.908 119.914 -0.036 0.000 2.326 26 V HA 0.334 4.401 4.120 -0.087 0.000 0.281 26 V C -0.445 175.639 176.094 -0.016 0.000 1.015 26 V CA -0.495 61.824 62.300 0.032 0.000 0.823 26 V CB 1.054 32.900 31.823 0.037 0.000 1.009 26 V HN 0.591 nan 8.190 nan 0.000 0.436 27 V N 6.459 126.396 119.914 0.038 0.000 2.350 27 V HA 0.398 4.466 4.120 -0.087 0.000 0.276 27 V C 1.033 177.183 176.094 0.093 0.000 1.028 27 V CA -0.365 61.952 62.300 0.028 0.000 0.860 27 V CB 1.316 33.181 31.823 0.071 0.000 0.990 27 V HN 0.825 nan 8.190 nan 0.000 0.453 28 R N 2.568 123.121 120.500 0.088 0.000 2.290 28 R HA 0.226 4.514 4.340 -0.087 0.000 0.197 28 R C 0.383 176.746 176.300 0.106 0.000 0.913 28 R CA 0.088 56.250 56.100 0.104 0.000 1.040 28 R CB 0.342 30.709 30.300 0.111 0.000 0.992 28 R HN 0.597 nan 8.270 nan 0.000 0.500 29 N N -0.509 118.248 118.700 0.095 0.000 2.599 29 N HA 0.081 4.769 4.740 -0.087 0.000 0.283 29 N C -0.324 175.195 175.510 0.014 0.000 1.160 29 N CA -0.111 52.932 53.050 -0.012 0.000 0.869 29 N CB 1.865 40.185 38.487 -0.278 0.000 1.448 29 N HN 0.093 nan 8.380 nan 0.000 0.535 30 G N 1.699 110.551 108.800 0.087 0.000 3.042 30 G HA2 0.003 3.911 3.960 -0.087 0.000 0.212 30 G HA3 0.003 3.911 3.960 -0.087 0.000 0.212 30 G C 0.558 175.533 174.900 0.125 0.000 1.166 30 G CA -0.052 45.132 45.100 0.139 0.000 0.767 30 G HN 0.372 nan 8.290 nan 0.000 0.546 31 R N 0.961 121.504 120.500 0.071 0.000 2.891 31 R HA 0.300 4.588 4.340 -0.087 0.000 0.248 31 R C -0.391 175.958 176.300 0.080 0.000 1.439 31 R CA -0.356 55.789 56.100 0.075 0.000 1.288 31 R CB 0.165 30.489 30.300 0.041 0.000 1.212 31 R HN 0.096 nan 8.270 nan 0.000 0.605 32 L N 0.901 122.209 121.223 0.143 0.000 2.926 32 L HA 0.317 4.605 4.340 -0.087 0.000 0.183 32 L C 2.160 179.097 176.870 0.112 0.000 1.766 32 L CA -0.207 54.746 54.840 0.188 0.000 2.062 32 L CB -0.435 41.796 42.059 0.287 0.000 2.755 32 L HN 0.328 nan 8.230 nan 0.000 0.584 33 R N -0.941 119.596 120.500 0.061 0.000 2.091 33 R HA -0.132 4.156 4.340 -0.087 0.000 0.238 33 R C -0.403 175.595 176.300 -0.502 0.000 1.136 33 R CA 1.368 57.281 56.100 -0.312 0.000 0.959 33 R CB 0.133 30.087 30.300 -0.577 0.000 0.856 33 R HN 0.403 nan 8.270 nan 0.000 0.437 34 W N -0.222 121.152 121.300 0.124 0.000 2.820 34 W HA 0.381 4.989 4.660 -0.086 0.000 0.350 34 W C -2.293 174.301 176.519 0.125 0.000 1.116 34 W CA -2.560 54.850 57.345 0.108 0.000 1.146 34 W CB 0.004 29.524 29.460 0.101 0.000 1.433 34 W HN -0.160 nan 8.180 nan 0.000 0.561 35 P HA -0.020 nan 4.420 nan 0.000 0.266 35 P C -0.036 177.425 177.300 0.269 0.000 1.195 35 P CA 0.062 63.320 63.100 0.264 0.000 0.768 35 P CB 0.472 32.310 31.700 0.229 0.000 0.838 36 V N 3.529 123.572 119.914 0.216 0.000 2.617 36 V HA -0.076 3.992 4.120 -0.087 0.000 0.304 36 V C 0.757 176.926 176.094 0.125 0.000 1.040 36 V CA 0.592 62.967 62.300 0.125 0.000 1.149 36 V CB -0.268 31.495 31.823 -0.101 0.000 0.914 36 V HN 0.598 nan 8.190 nan 0.000 0.487 37 S N 4.469 120.252 115.700 0.138 0.000 2.558 37 S HA 0.013 4.431 4.470 -0.087 0.000 0.288 37 S C 1.203 175.870 174.600 0.111 0.000 1.318 37 S CA -0.474 57.824 58.200 0.164 0.000 1.056 37 S CB 0.666 64.014 63.200 0.247 0.000 0.853 37 S HN 0.811 nan 8.310 nan 0.000 0.505 38 E N 2.401 122.712 120.200 0.185 0.000 2.160 38 E HA -0.167 4.131 4.350 -0.087 0.000 0.195 38 E C 1.644 178.311 176.600 0.112 0.000 0.991 38 E CA 1.278 57.827 56.400 0.249 0.000 0.810 38 E CB -0.170 29.619 29.700 0.148 0.000 0.742 38 E HN 0.664 nan 8.360 nan 0.000 0.466 39 E N 0.081 120.238 120.200 -0.072 0.000 2.268 39 E HA -0.105 4.193 4.350 -0.087 0.000 0.195 39 E C 1.929 178.334 176.600 -0.326 0.000 0.995 39 E CA 0.385 56.566 56.400 -0.366 0.000 0.836 39 E CB -0.048 29.060 29.700 -0.987 0.000 0.763 39 E HN 0.239 nan 8.360 nan 0.000 0.491 40 I N -0.066 120.400 120.570 -0.174 0.000 2.202 40 I HA -0.227 3.891 4.170 -0.087 0.000 0.242 40 I C 1.674 177.697 176.117 -0.156 0.000 1.091 40 I CA 1.316 62.528 61.300 -0.148 0.000 1.368 40 I CB -1.142 36.773 38.000 -0.142 0.000 1.058 40 I HN 0.146 nan 8.210 nan 0.000 0.410 41 Y N 1.751 122.031 120.300 -0.033 0.000 2.193 41 Y HA -0.198 4.301 4.550 -0.083 0.000 0.285 41 Y C 2.599 178.474 175.900 -0.042 0.000 1.166 41 Y CA 1.286 59.368 58.100 -0.030 0.000 1.181 41 Y CB -0.770 37.674 38.460 -0.026 0.000 0.976 41 Y HN 0.198 nan 8.280 nan 0.000 0.520 42 R N 0.230 120.765 120.500 0.057 0.000 2.313 42 R HA 0.102 4.390 4.340 -0.087 0.000 0.199 42 R C 0.090 176.363 176.300 -0.044 0.000 0.958 42 R CA -0.032 56.061 56.100 -0.012 0.000 1.047 42 R CB -0.341 29.915 30.300 -0.074 0.000 0.955 42 R HN 0.243 nan 8.270 nan 0.000 0.481 43 L N 1.756 122.951 121.223 -0.047 0.000 2.601 43 L HA -0.046 4.242 4.340 -0.087 0.000 0.277 43 L C 0.409 177.297 176.870 0.030 0.000 1.219 43 L CA 0.580 55.402 54.840 -0.030 0.000 0.915 43 L CB 0.438 42.501 42.059 0.007 0.000 1.160 43 L HN 0.014 nan 8.230 nan 0.000 0.494 44 S N 3.181 118.893 115.700 0.020 0.000 2.706 44 S HA 0.224 4.642 4.470 -0.087 0.000 0.270 44 S C -0.647 173.973 174.600 0.035 0.000 1.163 44 S CA -0.767 57.458 58.200 0.042 0.000 1.042 44 S CB 0.563 63.774 63.200 0.018 0.000 1.079 44 S HN 0.769 nan 8.310 nan 0.000 0.474 45 D N 2.622 123.053 120.400 0.052 0.000 2.689 45 D HA -0.112 4.476 4.640 -0.087 0.000 0.237 45 D C -0.573 175.745 176.300 0.030 0.000 1.148 45 D CA 0.936 54.960 54.000 0.040 0.000 0.656 45 D CB -0.445 40.373 40.800 0.030 0.000 1.050 45 D HN 0.567 nan 8.370 nan 0.000 0.426 46 Q N 0.398 120.220 119.800 0.036 0.000 2.340 46 Q HA 0.325 4.613 4.340 -0.087 0.000 0.259 46 Q C -2.123 173.894 176.000 0.028 0.000 0.964 46 Q CA -1.573 54.251 55.803 0.034 0.000 0.900 46 Q CB 1.671 30.440 28.738 0.051 0.000 1.228 46 Q HN 0.172 nan 8.270 nan 0.000 0.449 47 P HA 0.075 nan 4.420 nan 0.000 0.271 47 P C -0.308 176.986 177.300 -0.009 0.000 1.218 47 P CA -0.252 62.849 63.100 0.003 0.000 0.780 47 P CB 0.936 32.632 31.700 -0.008 0.000 0.901 48 V N 4.894 124.804 119.914 -0.006 0.000 2.385 48 V HA 0.088 4.156 4.120 -0.087 0.000 0.269 48 V C 1.672 177.741 176.094 -0.041 0.000 1.043 48 V CA 0.033 62.321 62.300 -0.020 0.000 0.906 48 V CB 0.536 32.363 31.823 0.007 0.000 0.995 48 V HN 0.456 nan 8.190 nan 0.000 0.467 49 L N 3.236 124.409 121.223 -0.084 0.000 2.416 49 L HA 0.307 4.595 4.340 -0.087 0.000 0.216 49 L C 0.909 177.738 176.870 -0.068 0.000 1.098 49 L CA 0.665 55.452 54.840 -0.088 0.000 0.840 49 L CB 0.305 42.279 42.059 -0.142 0.000 0.981 49 L HN 0.675 nan 8.230 nan 0.000 0.462 50 S N -1.152 114.509 115.700 -0.065 0.000 2.586 50 S HA 0.499 4.916 4.470 -0.087 0.000 0.277 50 S C -1.437 173.171 174.600 0.013 0.000 1.131 50 S CA -0.545 57.644 58.200 -0.017 0.000 0.848 50 S CB 1.843 65.044 63.200 0.003 0.000 1.091 50 S HN -0.222 nan 8.310 nan 0.000 0.453 51 V N 4.041 123.975 119.914 0.034 0.000 2.349 51 V HA 0.524 4.592 4.120 -0.087 0.000 0.284 51 V C -0.137 175.990 176.094 0.055 0.000 1.014 51 V CA -0.475 61.853 62.300 0.047 0.000 0.826 51 V CB 1.003 32.844 31.823 0.029 0.000 1.009 51 V HN 0.854 nan 8.190 nan 0.000 0.431 52 Q N 3.086 122.937 119.800 0.085 0.000 2.486 52 Q HA 0.742 5.030 4.340 -0.087 0.000 0.274 52 Q C -0.509 175.503 176.000 0.021 0.000 1.076 52 Q CA -1.002 54.834 55.803 0.055 0.000 0.872 52 Q CB 2.712 31.497 28.738 0.079 0.000 1.383 52 Q HN 0.631 nan 8.270 nan 0.000 0.478 53 R N 0.463 120.960 120.500 -0.006 0.000 2.604 53 R HA 0.558 4.846 4.340 -0.087 0.000 0.281 53 R C -1.733 174.552 176.300 -0.024 0.000 1.020 53 R CA -0.712 55.382 56.100 -0.010 0.000 0.899 53 R CB 1.613 31.900 30.300 -0.020 0.000 1.205 53 R HN 0.475 nan 8.270 nan 0.000 0.450 54 R N 3.272 123.774 120.500 0.004 0.000 2.476 54 R HA 0.586 4.874 4.340 -0.087 0.000 0.305 54 R C -0.172 176.187 176.300 0.098 0.000 0.965 54 R CA 0.625 56.728 56.100 0.005 0.000 0.867 54 R CB 1.269 31.535 30.300 -0.056 0.000 1.176 54 R HN 0.924 nan 8.270 nan 0.000 0.447 55 A N 4.137 126.980 122.820 0.039 0.000 5.308 55 A HA -0.336 3.932 4.320 -0.087 0.000 0.321 55 A C 0.077 177.664 177.584 0.006 0.000 1.849 55 A CA 1.778 53.839 52.037 0.041 0.000 0.713 55 A CB -1.256 17.826 19.000 0.137 0.000 1.360 55 A HN 0.756 nan 8.150 nan 0.000 0.384 56 K N -0.726 119.657 120.400 -0.028 0.000 2.493 56 K HA 0.359 4.627 4.320 -0.087 0.000 0.207 56 K C -1.080 175.369 176.600 -0.252 0.000 1.033 56 K CA 0.090 56.279 56.287 -0.163 0.000 1.161 56 K CB 0.249 32.624 32.500 -0.208 0.000 0.873 56 K HN 0.449 nan 8.250 nan 0.000 0.491 57 Y N 0.680 121.001 120.300 0.035 0.000 2.331 57 Y HA 0.297 4.794 4.550 -0.090 0.000 0.338 57 Y C 0.201 176.071 175.900 -0.051 0.000 0.992 57 Y CA -0.894 57.217 58.100 0.019 0.000 1.121 57 Y CB 0.965 39.425 38.460 -0.001 0.000 1.184 57 Y HN -0.126 nan 8.280 nan 0.000 0.469 58 L N 4.874 126.133 121.223 0.059 0.000 2.357 58 L HA 0.507 4.795 4.340 -0.087 0.000 0.273 58 L C -0.803 176.059 176.870 -0.014 0.000 1.080 58 L CA -0.582 54.254 54.840 -0.006 0.000 0.803 58 L CB 0.874 42.897 42.059 -0.059 0.000 1.174 58 L HN 0.480 nan 8.230 nan 0.000 0.443 59 L N 4.746 125.977 121.223 0.012 0.000 2.404 59 L HA 0.482 4.770 4.340 -0.087 0.000 0.272 59 L C -0.859 176.106 176.870 0.158 0.000 0.980 59 L CA -0.407 54.481 54.840 0.080 0.000 0.836 59 L CB 1.570 43.665 42.059 0.060 0.000 1.238 59 L HN 0.412 nan 8.230 nan 0.000 0.408 60 L N 2.756 124.052 121.223 0.122 0.000 2.264 60 L HA 0.439 4.727 4.340 -0.087 0.000 0.289 60 L C 0.253 177.110 176.870 -0.022 0.000 1.044 60 L CA -0.326 54.550 54.840 0.061 0.000 0.807 60 L CB 1.562 43.636 42.059 0.025 0.000 1.192 60 L HN 0.656 nan 8.230 nan 0.000 0.425 61 E N 4.630 124.702 120.200 -0.212 0.000 2.105 61 E HA 0.399 4.697 4.350 -0.087 0.000 0.285 61 E C -1.050 175.264 176.600 -0.478 0.000 1.055 61 E CA -0.373 55.568 56.400 -0.765 0.000 0.843 61 E CB 0.783 30.005 29.700 -0.797 0.000 1.067 61 E HN 0.499 nan 8.360 nan 0.000 0.398 62 L N 5.160 126.088 121.223 -0.492 0.000 2.332 62 L HA 0.348 4.636 4.340 -0.087 0.000 0.269 62 L C -1.666 175.065 176.870 -0.231 0.000 1.016 62 L CA -2.333 52.380 54.840 -0.213 0.000 0.809 62 L CB 1.173 43.242 42.059 0.016 0.000 1.280 62 L HN 0.427 nan 8.230 nan 0.000 0.447 63 P HA -0.166 nan 4.420 nan 0.000 0.216 63 P C 0.677 177.944 177.300 -0.054 0.000 1.150 63 P CA 1.324 64.375 63.100 -0.081 0.000 0.843 63 P CB 0.315 31.999 31.700 -0.026 0.000 0.787 64 E N -1.362 118.859 120.200 0.035 0.000 2.498 64 E HA 0.347 4.645 4.350 -0.087 0.000 0.203 64 E C 1.036 177.715 176.600 0.132 0.000 1.013 64 E CA 0.199 56.665 56.400 0.110 0.000 0.927 64 E CB 0.845 30.659 29.700 0.191 0.000 1.012 64 E HN 0.188 nan 8.360 nan 0.000 0.482 65 G N 0.141 108.876 108.800 -0.109 0.000 2.325 65 G HA2 0.293 4.201 3.960 -0.087 0.000 0.295 65 G HA3 0.293 4.201 3.960 -0.087 0.000 0.295 65 G C -2.037 172.359 174.900 -0.840 0.000 1.274 65 G CA -1.012 43.773 45.100 -0.526 0.000 0.857 65 G HN 0.015 nan 8.290 nan 0.000 0.499 66 W N -0.164 120.548 121.300 -0.979 0.000 2.785 66 W HA 0.732 5.381 4.660 -0.017 0.000 0.333 66 W C -0.116 176.069 176.519 -0.556 0.000 1.062 66 W CA -0.736 56.257 57.345 -0.587 0.000 1.233 66 W CB 1.702 30.893 29.460 -0.448 0.000 1.413 66 W HN 0.319 nan 8.180 nan 0.000 0.489 67 I N 4.462 125.049 120.570 0.028 0.000 2.315 67 I HA 0.324 4.442 4.170 -0.087 0.000 0.291 67 I C -0.192 175.905 176.117 -0.035 0.000 1.006 67 I CA -0.705 60.651 61.300 0.093 0.000 1.265 67 I CB 0.522 38.623 38.000 0.168 0.000 1.387 67 I HN 0.207 nan 8.210 nan 0.000 0.475 68 I N 7.467 127.983 120.570 -0.091 0.000 2.336 68 I HA 0.409 4.527 4.170 -0.087 0.000 0.292 68 I C -0.237 175.766 176.117 -0.189 0.000 0.991 68 I CA -0.370 60.850 61.300 -0.133 0.000 1.227 68 I CB 1.199 39.081 38.000 -0.198 0.000 1.366 68 I HN 0.394 nan 8.210 nan 0.000 0.466 69 I N 5.659 126.098 120.570 -0.219 0.000 2.433 69 I HA 0.385 4.503 4.170 -0.087 0.000 0.292 69 I C -0.330 175.767 176.117 -0.032 0.000 1.001 69 I CA -0.590 60.470 61.300 -0.401 0.000 1.119 69 I CB 1.648 39.237 38.000 -0.684 0.000 1.289 69 I HN 0.569 nan 8.210 nan 0.000 0.438 70 H N 6.509 125.532 119.070 -0.078 0.000 2.600 70 H HA 0.416 4.919 4.556 -0.089 0.000 0.357 70 H C -0.357 175.030 175.328 0.099 0.000 1.106 70 H CA -0.565 55.462 56.048 -0.035 0.000 1.193 70 H CB 2.385 32.142 29.762 -0.009 0.000 1.594 70 H HN 0.614 nan 8.280 nan 0.000 0.526 71 L N 3.724 124.791 121.223 -0.259 0.000 2.509 71 L HA 0.153 4.441 4.340 -0.087 0.000 0.222 71 L C 1.668 178.556 176.870 0.030 0.000 1.123 71 L CA 0.688 55.541 54.840 0.023 0.000 0.856 71 L CB -0.270 41.756 42.059 -0.056 0.000 0.985 71 L HN 0.970 nan 8.230 nan 0.000 0.456 72 G N 0.555 109.290 108.800 -0.109 0.000 2.566 72 G HA2 -0.360 3.548 3.960 -0.087 0.000 0.280 72 G HA3 -0.360 3.548 3.960 -0.087 0.000 0.280 72 G C 0.608 175.581 174.900 0.121 0.000 1.225 72 G CA 0.324 45.567 45.100 0.238 0.000 0.966 72 G HN 0.008 nan 8.290 nan 0.000 0.560 73 M N 1.206 120.923 119.600 0.194 0.000 2.435 73 M HA 0.161 4.589 4.480 -0.087 0.000 0.265 73 M C 2.286 178.580 176.300 -0.009 0.000 1.104 73 M CA 2.123 57.484 55.300 0.103 0.000 1.140 73 M CB -0.276 32.429 32.600 0.175 0.000 1.372 73 M HN 1.101 nan 8.290 nan 0.000 0.456 74 S N -1.523 114.144 115.700 -0.054 0.000 2.937 74 S HA 0.383 4.801 4.470 -0.087 0.000 0.252 74 S C 0.660 175.191 174.600 -0.115 0.000 1.022 74 S CA -0.462 57.673 58.200 -0.109 0.000 1.079 74 S CB -0.114 62.969 63.200 -0.194 0.000 1.035 74 S HN 0.265 nan 8.310 nan 0.000 0.594 75 G N 1.502 110.263 108.800 -0.064 0.000 2.507 75 G HA2 0.563 4.471 3.960 -0.087 0.000 0.271 75 G HA3 0.563 4.471 3.960 -0.087 0.000 0.271 75 G C -0.355 174.481 174.900 -0.107 0.000 1.189 75 G CA -0.021 45.011 45.100 -0.113 0.000 0.859 75 G HN 1.000 nan 8.290 nan 0.000 0.542 76 S N -0.397 115.202 115.700 -0.168 0.000 2.565 76 S HA 0.672 5.090 4.470 -0.087 0.000 0.269 76 S C -1.206 173.401 174.600 0.012 0.000 1.153 76 S CA -0.915 57.252 58.200 -0.055 0.000 0.835 76 S CB 1.549 64.710 63.200 -0.065 0.000 1.122 76 S HN 0.557 nan 8.310 nan 0.000 0.462 77 L N 1.104 122.373 121.223 0.077 0.000 2.365 77 L HA 0.720 5.008 4.340 -0.087 0.000 0.273 77 L C -0.199 176.716 176.870 0.074 0.000 1.000 77 L CA -0.615 54.306 54.840 0.135 0.000 0.819 77 L CB 2.139 44.296 42.059 0.164 0.000 1.284 77 L HN 0.721 nan 8.230 nan 0.000 0.418 78 R N 3.001 123.544 120.500 0.073 0.000 2.673 78 R HA 0.551 4.839 4.340 -0.087 0.000 0.281 78 R C -1.235 175.078 176.300 0.023 0.000 0.991 78 R CA -0.864 55.255 56.100 0.031 0.000 0.896 78 R CB 2.539 32.843 30.300 0.007 0.000 1.201 78 R HN 0.382 nan 8.270 nan 0.000 0.457 79 I N 4.817 125.373 120.570 -0.023 0.000 2.322 79 I HA 0.188 4.306 4.170 -0.087 0.000 0.292 79 I C 0.037 176.098 176.117 -0.093 0.000 1.060 79 I CA -0.090 61.165 61.300 -0.076 0.000 1.309 79 I CB 0.576 38.451 38.000 -0.209 0.000 1.415 79 I HN 0.446 nan 8.210 nan 0.000 0.492 80 L N 8.873 130.063 121.223 -0.056 0.000 2.312 80 L HA 0.285 4.573 4.340 -0.087 0.000 0.281 80 L C -1.308 175.527 176.870 -0.059 0.000 1.070 80 L CA -1.508 53.302 54.840 -0.051 0.000 0.805 80 L CB 1.091 43.134 42.059 -0.027 0.000 1.174 80 L HN 0.274 nan 8.230 nan 0.000 0.434 81 P HA -0.100 nan 4.420 nan 0.000 0.215 81 P C 0.369 177.655 177.300 -0.023 0.000 1.157 81 P CA 1.346 64.419 63.100 -0.044 0.000 0.868 81 P CB 0.288 31.969 31.700 -0.032 0.000 0.788 82 E N -1.548 118.642 120.200 -0.017 0.000 2.447 82 E HA 0.585 4.883 4.350 -0.087 0.000 0.258 82 E C -0.142 176.454 176.600 -0.007 0.000 0.916 82 E CA -0.193 56.202 56.400 -0.008 0.000 0.846 82 E CB -0.613 29.085 29.700 -0.003 0.000 1.517 82 E HN -0.008 nan 8.360 nan 0.000 0.418 83 E N 0.377 120.576 120.200 -0.001 0.000 1.999 83 E HA 0.468 4.766 4.350 -0.087 0.000 0.296 83 E C 0.011 176.611 176.600 -0.001 0.000 1.187 83 E CA -0.196 56.205 56.400 0.001 0.000 1.229 83 E CB -1.048 28.659 29.700 0.011 0.000 1.131 83 E HN 0.583 nan 8.360 nan 0.000 0.478 84 L N 1.849 123.068 121.223 -0.006 0.000 2.439 84 L HA 0.378 4.666 4.340 -0.087 0.000 0.269 84 L C -2.131 174.735 176.870 -0.008 0.000 1.179 84 L CA -1.356 53.479 54.840 -0.008 0.000 0.828 84 L CB 1.176 43.228 42.059 -0.012 0.000 1.106 84 L HN 0.218 nan 8.230 nan 0.000 0.467 85 P HA 0.178 nan 4.420 nan 0.000 0.268 85 P C -2.542 174.748 177.300 -0.016 0.000 1.205 85 P CA -0.766 62.329 63.100 -0.009 0.000 0.771 85 P CB -0.130 31.564 31.700 -0.010 0.000 0.858 86 P HA 0.243 nan 4.420 nan 0.000 0.276 86 P C -0.520 176.756 177.300 -0.040 0.000 1.244 86 P CA -0.163 62.921 63.100 -0.026 0.000 0.801 86 P CB 1.246 32.936 31.700 -0.018 0.000 1.006 87 E N -0.078 120.086 120.200 -0.059 0.000 2.264 87 E HA 0.163 4.460 4.350 -0.087 0.000 0.260 87 E C 1.118 177.638 176.600 -0.133 0.000 0.961 87 E CA -0.834 55.517 56.400 -0.082 0.000 0.834 87 E CB 1.115 30.772 29.700 -0.071 0.000 1.230 87 E HN 0.392 nan 8.360 nan 0.000 0.412 88 K N 0.566 120.844 120.400 -0.204 0.000 2.360 88 K HA -0.167 4.100 4.320 -0.087 0.000 0.201 88 K C 0.629 176.979 176.600 -0.417 0.000 1.046 88 K CA 1.545 57.646 56.287 -0.310 0.000 0.940 88 K CB 0.058 32.302 32.500 -0.428 0.000 0.748 88 K HN 0.464 nan 8.250 nan 0.000 0.465 89 H N 0.404 119.356 119.070 -0.195 0.000 2.592 89 H HA 0.176 4.680 4.556 -0.087 0.000 0.279 89 H C -0.652 174.184 175.328 -0.820 0.000 1.089 89 H CA -0.420 55.338 56.048 -0.484 0.000 1.150 89 H CB 0.384 29.982 29.762 -0.273 0.000 1.575 89 H HN 0.210 nan 8.280 nan 0.000 0.547 90 D N 1.282 121.456 120.400 -0.376 0.000 2.416 90 D HA 0.035 4.623 4.640 -0.087 0.000 0.240 90 D C 1.036 177.244 176.300 -0.153 0.000 1.250 90 D CA 0.124 53.979 54.000 -0.241 0.000 0.967 90 D CB 0.372 41.109 40.800 -0.104 0.000 1.059 90 D HN 0.358 nan 8.370 nan 0.000 0.512 91 H N 0.209 119.330 119.070 0.085 0.000 2.582 91 H HA 0.199 4.703 4.556 -0.088 0.000 0.269 91 H C 0.223 175.567 175.328 0.026 0.000 0.962 91 H CA 0.316 56.422 56.048 0.098 0.000 1.230 91 H CB 0.974 30.843 29.762 0.179 0.000 1.445 91 H HN 0.085 nan 8.280 nan 0.000 0.528 92 V N 1.863 121.850 119.914 0.122 0.000 2.668 92 V HA 0.228 4.296 4.120 -0.087 0.000 0.304 92 V C -0.857 175.142 176.094 -0.159 0.000 1.071 92 V CA -0.927 61.231 62.300 -0.236 0.000 0.894 92 V CB 2.869 34.116 31.823 -0.959 0.000 1.008 92 V HN 0.038 nan 8.190 nan 0.000 0.425 93 D N 3.164 123.458 120.400 -0.176 0.000 2.350 93 D HA 0.676 5.264 4.640 -0.087 0.000 0.245 93 D C -1.051 175.177 176.300 -0.119 0.000 1.036 93 D CA -0.342 53.604 54.000 -0.090 0.000 0.848 93 D CB 2.461 43.224 40.800 -0.061 0.000 1.307 93 D HN 0.216 nan 8.370 nan 0.000 0.469 94 L N 2.241 123.447 121.223 -0.028 0.000 2.318 94 L HA 0.300 4.588 4.340 -0.087 0.000 0.277 94 L C -0.637 176.190 176.870 -0.072 0.000 1.008 94 L CA -0.787 54.041 54.840 -0.020 0.000 0.846 94 L CB 1.604 43.736 42.059 0.120 0.000 1.220 94 L HN 0.145 nan 8.230 nan 0.000 0.423 95 V N 5.082 124.869 119.914 -0.211 0.000 2.405 95 V HA 0.316 4.384 4.120 -0.087 0.000 0.264 95 V C 0.644 176.673 176.094 -0.108 0.000 1.048 95 V CA -0.443 61.733 62.300 -0.207 0.000 0.966 95 V CB 0.731 32.308 31.823 -0.411 0.000 1.015 95 V HN 0.589 nan 8.190 nan 0.000 0.477 96 M N 3.368 122.948 119.600 -0.034 0.000 2.283 96 M HA 0.289 4.717 4.480 -0.087 0.000 0.314 96 M C 1.592 177.902 176.300 0.017 0.000 1.153 96 M CA -0.289 55.014 55.300 0.005 0.000 1.084 96 M CB 1.010 33.626 32.600 0.027 0.000 1.468 96 M HN 0.714 nan 8.290 nan 0.000 0.474 97 S N 1.111 116.828 115.700 0.028 0.000 2.402 97 S HA -0.150 4.268 4.470 -0.087 0.000 0.229 97 S C 0.993 175.611 174.600 0.030 0.000 1.021 97 S CA 1.280 59.499 58.200 0.032 0.000 0.974 97 S CB -0.744 62.475 63.200 0.031 0.000 0.800 97 S HN 0.786 nan 8.310 nan 0.000 0.484 98 N N 1.786 120.505 118.700 0.032 0.000 2.501 98 N HA 0.192 4.879 4.740 -0.087 0.000 0.195 98 N C 1.257 176.784 175.510 0.029 0.000 1.213 98 N CA 0.715 53.786 53.050 0.035 0.000 0.864 98 N CB -0.849 37.667 38.487 0.050 0.000 0.999 98 N HN 0.599 nan 8.380 nan 0.000 0.454 99 G N -0.622 108.192 108.800 0.023 0.000 2.284 99 G HA2 -0.375 3.533 3.960 -0.087 0.000 0.261 99 G HA3 -0.375 3.533 3.960 -0.087 0.000 0.261 99 G C 0.141 175.045 174.900 0.006 0.000 0.997 99 G CA 0.742 45.852 45.100 0.016 0.000 0.621 99 G HN 0.547 nan 8.290 nan 0.000 0.534 100 K N -0.356 120.047 120.400 0.006 0.000 2.117 100 K HA 0.673 4.941 4.320 -0.087 0.000 0.240 100 K C -0.213 176.381 176.600 -0.011 0.000 1.031 100 K CA -0.423 55.857 56.287 -0.011 0.000 0.909 100 K CB 1.787 34.270 32.500 -0.028 0.000 1.097 100 K HN 0.069 nan 8.250 nan 0.000 0.492 101 V N 1.725 121.629 119.914 -0.017 0.000 2.789 101 V HA 0.197 4.265 4.120 -0.087 0.000 0.311 101 V C -1.218 174.885 176.094 0.015 0.000 1.073 101 V CA -0.986 61.309 62.300 -0.008 0.000 0.921 101 V CB 1.889 33.703 31.823 -0.016 0.000 1.009 101 V HN 0.469 nan 8.190 nan 0.000 0.426 102 L N 5.744 126.998 121.223 0.051 0.000 2.283 102 L HA 0.535 4.823 4.340 -0.087 0.000 0.287 102 L C 0.071 177.021 176.870 0.133 0.000 1.073 102 L CA 0.324 55.228 54.840 0.107 0.000 0.822 102 L CB 0.487 42.645 42.059 0.166 0.000 1.186 102 L HN 0.689 nan 8.230 nan 0.000 0.436 103 R N 4.268 124.841 120.500 0.121 0.000 2.295 103 R HA 0.286 4.574 4.340 -0.087 0.000 0.324 103 R C -1.708 174.714 176.300 0.203 0.000 0.968 103 R CA -0.651 55.521 56.100 0.121 0.000 0.837 103 R CB 0.827 31.155 30.300 0.046 0.000 1.133 103 R HN 0.647 nan 8.270 nan 0.000 0.450 104 Y N 3.345 123.718 120.300 0.122 0.000 2.326 104 Y HA 0.349 4.847 4.550 -0.085 0.000 0.337 104 Y C -1.063 174.882 175.900 0.075 0.000 1.023 104 Y CA -0.028 58.182 58.100 0.185 0.000 1.143 104 Y CB 1.591 40.279 38.460 0.380 0.000 1.183 104 Y HN 0.542 nan 8.280 nan 0.000 0.485 105 T N 5.859 120.139 114.554 -0.457 0.000 2.841 105 T HA 0.346 4.644 4.350 -0.087 0.000 0.283 105 T C -1.654 172.687 174.700 -0.598 0.000 1.000 105 T CA -0.635 61.203 62.100 -0.438 0.000 0.977 105 T CB 1.075 69.805 68.868 -0.229 0.000 0.979 105 T HN 0.584 nan 8.240 nan 0.000 0.446 106 D N 3.011 123.156 120.400 -0.425 0.000 2.362 106 D HA 0.290 4.878 4.640 -0.087 0.000 0.232 106 D C -2.278 173.962 176.300 -0.100 0.000 1.329 106 D CA -1.580 52.267 54.000 -0.255 0.000 0.944 106 D CB 1.474 42.154 40.800 -0.200 0.000 1.471 106 D HN 0.069 nan 8.370 nan 0.000 0.533 107 P HA -0.096 nan 4.420 nan 0.000 0.214 107 P C 1.133 178.265 177.300 -0.281 0.000 1.163 107 P CA 1.198 63.974 63.100 -0.539 0.000 0.883 107 P CB 0.269 31.563 31.700 -0.676 0.000 0.788 108 R N -1.098 119.203 120.500 -0.332 0.000 2.193 108 R HA 0.131 4.419 4.340 -0.087 0.000 0.213 108 R C 0.491 176.633 176.300 -0.264 0.000 1.055 108 R CA 0.240 56.052 56.100 -0.480 0.000 0.995 108 R CB -0.328 29.345 30.300 -1.044 0.000 0.893 108 R HN 0.107 nan 8.270 nan 0.000 0.459 109 R N -0.584 119.894 120.500 -0.037 0.000 3.418 109 R HA -0.143 4.145 4.340 -0.087 0.000 0.274 109 R C -0.441 176.085 176.300 0.377 0.000 1.108 109 R CA 0.308 56.526 56.100 0.197 0.000 0.741 109 R CB -1.804 28.584 30.300 0.147 0.000 1.223 109 R HN 0.177 nan 8.270 nan 0.000 0.434 110 F N -0.529 119.487 119.950 0.110 0.000 2.749 110 F HA 0.210 4.684 4.527 -0.088 0.000 0.300 110 F C 2.123 178.023 175.800 0.168 0.000 1.103 110 F CA 0.295 58.339 58.000 0.075 0.000 1.342 110 F CB -0.134 38.898 39.000 0.054 0.000 1.098 110 F HN 0.242 nan 8.300 nan 0.000 0.586 111 G N 0.022 109.103 108.800 0.468 0.000 2.489 111 G HA2 0.526 4.434 3.960 -0.087 0.000 0.271 111 G HA3 0.526 4.434 3.960 -0.087 0.000 0.271 111 G C -0.963 174.217 174.900 0.468 0.000 1.427 111 G CA 0.334 45.755 45.100 0.535 0.000 1.057 111 G HN 0.382 nan 8.290 nan 0.000 0.532 112 A N -2.662 120.430 122.820 0.453 0.000 2.599 112 A HA 0.564 4.832 4.320 -0.087 0.000 0.294 112 A C -2.429 175.365 177.584 0.349 0.000 1.055 112 A CA -0.591 51.716 52.037 0.450 0.000 0.683 112 A CB 0.834 20.183 19.000 0.581 0.000 1.278 112 A HN 0.645 nan 8.150 nan 0.000 0.412 113 W N 1.359 122.714 121.300 0.091 0.000 2.687 113 W HA 0.670 5.280 4.660 -0.083 0.000 0.328 113 W C -0.880 175.692 176.519 0.088 0.000 1.012 113 W CA -0.192 57.168 57.345 0.026 0.000 1.262 113 W CB 1.725 31.134 29.460 -0.085 0.000 1.331 113 W HN 0.619 nan 8.180 nan 0.000 0.433 114 L N 2.853 124.211 121.223 0.226 0.000 2.354 114 L HA 0.585 4.873 4.340 -0.087 0.000 0.264 114 L C -0.552 176.439 176.870 0.202 0.000 1.008 114 L CA -0.982 53.970 54.840 0.186 0.000 0.819 114 L CB 2.413 44.519 42.059 0.078 0.000 1.339 114 L HN 0.394 nan 8.230 nan 0.000 0.420 115 W N 1.833 123.152 121.300 0.031 0.000 2.573 115 W HA 0.596 5.204 4.660 -0.086 0.000 0.326 115 W C -1.289 175.232 176.519 0.003 0.000 1.049 115 W CA -0.316 57.047 57.345 0.028 0.000 1.220 115 W CB 2.029 31.520 29.460 0.051 0.000 1.373 115 W HN 0.427 nan 8.180 nan 0.000 0.507 116 T N 3.553 117.628 114.554 -0.799 0.000 2.933 116 T HA 0.344 4.642 4.350 -0.087 0.000 0.305 116 T C 0.878 175.151 174.700 -0.712 0.000 1.092 116 T CA 0.302 62.055 62.100 -0.577 0.000 1.008 116 T CB 1.582 70.186 68.868 -0.440 0.000 1.102 116 T HN 0.577 nan 8.240 nan 0.000 0.469 117 K N 2.517 122.732 120.400 -0.308 0.000 2.025 117 K HA 0.143 4.411 4.320 -0.087 0.000 0.207 117 K C 0.760 177.357 176.600 -0.005 0.000 1.049 117 K CA 1.306 57.519 56.287 -0.123 0.000 0.933 117 K CB -0.253 32.275 32.500 0.046 0.000 0.714 117 K HN 0.699 nan 8.250 nan 0.000 0.438 118 E N -0.812 119.374 120.200 -0.022 0.000 2.288 118 E HA 0.385 4.683 4.350 -0.087 0.000 0.268 118 E C 0.959 177.428 176.600 -0.218 0.000 0.885 118 E CA -0.530 55.867 56.400 -0.006 0.000 0.767 118 E CB 1.982 31.681 29.700 -0.002 0.000 1.220 118 E HN 0.150 nan 8.360 nan 0.000 0.427 119 L N 0.674 121.634 121.223 -0.439 0.000 2.056 119 L HA -0.106 4.182 4.340 -0.087 0.000 0.207 119 L C 1.048 177.729 176.870 -0.315 0.000 1.078 119 L CA 1.123 55.601 54.840 -0.603 0.000 0.749 119 L CB -0.176 41.372 42.059 -0.851 0.000 0.901 119 L HN 0.459 nan 8.230 nan 0.000 0.433 120 E N 1.271 121.345 120.200 -0.211 0.000 2.384 120 E HA 0.083 4.381 4.350 -0.087 0.000 0.266 120 E C 0.568 177.114 176.600 -0.090 0.000 1.012 120 E CA 0.432 56.752 56.400 -0.134 0.000 0.901 120 E CB 0.082 29.726 29.700 -0.093 0.000 0.967 120 E HN 0.294 nan 8.360 nan 0.000 0.435 121 G N 2.655 111.408 108.800 -0.080 0.000 2.352 121 G HA2 -0.314 3.594 3.960 -0.087 0.000 0.283 121 G HA3 -0.314 3.594 3.960 -0.087 0.000 0.283 121 G C 0.522 175.388 174.900 -0.057 0.000 0.946 121 G CA 1.003 46.062 45.100 -0.069 0.000 1.317 121 G HN 0.912 nan 8.290 nan 0.000 0.478 122 H N 0.180 119.145 119.070 -0.175 0.000 2.393 122 H HA 0.128 4.636 4.556 -0.080 0.000 0.307 122 H C 1.585 176.795 175.328 -0.197 0.000 1.038 122 H CA 1.416 57.346 56.048 -0.196 0.000 1.351 122 H CB 0.899 30.504 29.762 -0.261 0.000 1.464 122 H HN 0.567 nan 8.280 nan 0.000 0.575 123 N N -1.368 116.836 118.700 -0.826 0.000 2.520 123 N HA -0.218 4.470 4.740 -0.087 0.000 0.342 123 N C 1.299 176.510 175.510 -0.499 0.000 1.345 123 N CA 1.598 54.153 53.050 -0.825 0.000 2.766 123 N CB -0.822 36.953 38.487 -1.188 0.000 1.499 123 N HN 0.053 nan 8.380 nan 0.000 1.443 124 V N 1.541 121.166 119.914 -0.483 0.000 2.568 124 V HA -0.003 4.065 4.120 -0.087 0.000 0.253 124 V C 1.535 177.464 176.094 -0.275 0.000 1.072 124 V CA 2.064 64.215 62.300 -0.248 0.000 1.084 124 V CB -0.781 30.871 31.823 -0.285 0.000 0.676 124 V HN 0.409 nan 8.190 nan 0.000 0.469 125 L N 0.060 121.180 121.223 -0.172 0.000 2.513 125 L HA 0.190 4.478 4.340 -0.087 0.000 0.222 125 L C 1.173 177.969 176.870 -0.122 0.000 1.096 125 L CA 0.228 54.941 54.840 -0.212 0.000 0.857 125 L CB -0.439 41.467 42.059 -0.255 0.000 1.026 125 L HN 0.286 nan 8.230 nan 0.000 0.469 126 T N -0.754 113.731 114.554 -0.116 0.000 2.919 126 T HA 0.268 4.566 4.350 -0.087 0.000 0.302 126 T C 0.974 175.637 174.700 -0.062 0.000 1.031 126 T CA 0.754 62.797 62.100 -0.095 0.000 1.127 126 T CB 0.447 69.244 68.868 -0.117 0.000 0.952 126 T HN 0.552 nan 8.240 nan 0.000 0.540 127 H N -0.654 118.393 119.070 -0.039 0.000 3.109 127 H HA -0.127 4.376 4.556 -0.087 0.000 0.245 127 H C 0.206 175.538 175.328 0.006 0.000 1.187 127 H CA 0.750 56.792 56.048 -0.009 0.000 1.136 127 H CB -2.507 27.254 29.762 -0.003 0.000 1.243 127 H HN 0.637 nan 8.280 nan 0.000 0.328 128 L N 1.109 122.328 121.223 -0.006 0.000 2.397 128 L HA 0.541 4.829 4.340 -0.087 0.000 0.271 128 L C 1.687 178.557 176.870 -0.001 0.000 1.148 128 L CA 0.251 55.094 54.840 0.005 0.000 0.825 128 L CB 1.528 43.588 42.059 0.001 0.000 1.117 128 L HN 0.728 nan 8.230 nan 0.000 0.456 129 G N 2.921 111.722 108.800 0.001 0.000 2.653 129 G HA2 0.328 4.236 3.960 -0.087 0.000 0.265 129 G HA3 0.328 4.236 3.960 -0.087 0.000 0.265 129 G C -2.463 172.407 174.900 -0.049 0.000 1.237 129 G CA -0.857 44.245 45.100 0.003 0.000 0.946 129 G HN 0.407 nan 8.290 nan 0.000 0.522 130 P HA 0.130 nan 4.420 nan 0.000 0.272 130 P C -0.334 176.885 177.300 -0.135 0.000 1.223 130 P CA -0.280 62.744 63.100 -0.126 0.000 0.784 130 P CB 0.778 32.350 31.700 -0.213 0.000 0.923 131 E N 3.385 123.516 120.200 -0.115 0.000 2.415 131 E HA 0.003 4.301 4.350 -0.087 0.000 0.263 131 E C -1.332 175.181 176.600 -0.145 0.000 0.995 131 E CA -1.324 55.000 56.400 -0.127 0.000 0.915 131 E CB 0.093 29.738 29.700 -0.092 0.000 0.951 131 E HN 0.368 nan 8.360 nan 0.000 0.449 132 P HA -0.081 nan 4.420 nan 0.000 0.223 132 P C 1.061 178.327 177.300 -0.057 0.000 1.151 132 P CA 0.880 63.780 63.100 -0.334 0.000 0.787 132 P CB 0.335 31.751 31.700 -0.473 0.000 0.788 133 L N -0.463 120.716 121.223 -0.073 0.000 2.591 133 L HA 0.103 4.391 4.340 -0.087 0.000 0.228 133 L C 1.446 178.309 176.870 -0.012 0.000 1.133 133 L CA 0.005 54.825 54.840 -0.034 0.000 0.880 133 L CB -0.440 41.580 42.059 -0.066 0.000 1.033 133 L HN 0.026 nan 8.230 nan 0.000 0.450 134 S N -1.747 113.948 115.700 -0.009 0.000 2.652 134 S HA 0.127 4.545 4.470 -0.087 0.000 0.270 134 S C 0.724 175.330 174.600 0.009 0.000 1.243 134 S CA -0.702 57.490 58.200 -0.012 0.000 0.999 134 S CB 1.468 64.646 63.200 -0.037 0.000 0.973 134 S HN 0.070 nan 8.310 nan 0.000 0.544 135 D N 0.909 121.302 120.400 -0.012 0.000 2.309 135 D HA -0.062 4.525 4.640 -0.087 0.000 0.212 135 D C 1.014 177.290 176.300 -0.040 0.000 0.968 135 D CA 0.847 54.836 54.000 -0.018 0.000 0.882 135 D CB -0.303 40.484 40.800 -0.022 0.000 0.918 135 D HN 0.597 nan 8.370 nan 0.000 0.503 136 D N -0.158 120.207 120.400 -0.059 0.000 2.178 136 D HA -0.145 4.443 4.640 -0.087 0.000 0.201 136 D C 0.514 176.686 176.300 -0.213 0.000 0.980 136 D CA 0.488 54.408 54.000 -0.133 0.000 0.842 136 D CB -0.140 40.573 40.800 -0.145 0.000 0.948 136 D HN 0.214 nan 8.370 nan 0.000 0.472 137 F N 2.088 121.892 119.950 -0.242 0.000 2.350 137 F HA 0.248 4.723 4.527 -0.087 0.000 0.365 137 F C -0.013 175.760 175.800 -0.046 0.000 1.122 137 F CA -0.848 57.035 58.000 -0.196 0.000 1.139 137 F CB 0.080 39.001 39.000 -0.131 0.000 1.220 137 F HN -0.155 nan 8.300 nan 0.000 0.499 138 N N 2.005 120.446 118.700 -0.433 0.000 2.902 138 N HA 0.468 5.156 4.740 -0.087 0.000 0.268 138 N C 0.618 175.938 175.510 -0.316 0.000 1.450 138 N CA -0.583 52.274 53.050 -0.322 0.000 0.819 138 N CB 0.696 39.111 38.487 -0.120 0.000 1.540 138 N HN 0.324 nan 8.380 nan 0.000 0.545 139 G N -0.675 108.011 108.800 -0.189 0.000 2.432 139 G HA2 -0.287 3.621 3.960 -0.087 0.000 0.219 139 G HA3 -0.287 3.621 3.960 -0.087 0.000 0.219 139 G C 1.116 175.992 174.900 -0.040 0.000 1.135 139 G CA 1.100 46.130 45.100 -0.117 0.000 0.767 139 G HN 0.709 nan 8.290 nan 0.000 0.550 140 E N -0.282 119.909 120.200 -0.015 0.000 2.047 140 E HA -0.144 4.154 4.350 -0.087 0.000 0.191 140 E C 2.032 178.683 176.600 0.086 0.000 0.987 140 E CA 0.935 57.361 56.400 0.042 0.000 0.799 140 E CB -0.513 29.209 29.700 0.036 0.000 0.752 140 E HN 0.501 nan 8.360 nan 0.000 0.449 141 Y N 0.391 120.655 120.300 -0.061 0.000 2.128 141 Y HA -0.226 4.274 4.550 -0.085 0.000 0.284 141 Y C 2.003 177.897 175.900 -0.009 0.000 1.154 141 Y CA 1.854 59.932 58.100 -0.037 0.000 1.149 141 Y CB -0.566 37.852 38.460 -0.070 0.000 0.976 141 Y HN 0.229 nan 8.280 nan 0.000 0.505 142 L N 0.285 121.440 121.223 -0.113 0.000 2.012 142 L HA -0.248 4.040 4.340 -0.087 0.000 0.210 142 L C 2.676 179.527 176.870 -0.031 0.000 1.073 142 L CA 2.517 57.280 54.840 -0.128 0.000 0.748 142 L CB -1.421 40.569 42.059 -0.115 0.000 0.891 142 L HN 0.526 nan 8.230 nan 0.000 0.431 143 H N -0.906 118.123 119.070 -0.067 0.000 2.352 143 H HA -0.210 4.293 4.556 -0.087 0.000 0.299 143 H C 2.180 177.484 175.328 -0.039 0.000 1.097 143 H CA 2.145 58.175 56.048 -0.030 0.000 1.311 143 H CB 0.218 29.964 29.762 -0.027 0.000 1.377 143 H HN 0.511 nan 8.280 nan 0.000 0.504 144 Q N 0.135 119.873 119.800 -0.103 0.000 2.061 144 Q HA -0.141 4.147 4.340 -0.087 0.000 0.204 144 Q C 2.283 178.182 176.000 -0.167 0.000 0.984 144 Q CA 1.738 57.456 55.803 -0.141 0.000 0.846 144 Q CB 0.208 28.900 28.738 -0.076 0.000 0.902 144 Q HN 0.190 nan 8.270 nan 0.000 0.421 145 K N -0.552 119.733 120.400 -0.190 0.000 2.217 145 K HA -0.028 4.240 4.320 -0.087 0.000 0.202 145 K C 1.870 178.520 176.600 0.084 0.000 1.051 145 K CA 0.623 56.878 56.287 -0.053 0.000 0.952 145 K CB -0.353 32.075 32.500 -0.119 0.000 0.736 145 K HN 0.293 nan 8.250 nan 0.000 0.453 146 C N 0.432 119.754 119.300 0.036 0.000 2.495 146 C HA 0.159 4.567 4.460 -0.087 0.000 0.275 146 C C 2.619 177.502 174.990 -0.178 0.000 1.392 146 C CA 0.218 59.222 59.018 -0.023 0.000 1.766 146 C CB -0.774 26.994 27.740 0.047 0.000 1.933 146 C HN 0.451 nan 8.230 nan 0.000 0.519 147 A N 0.834 123.523 122.820 -0.217 0.000 1.948 147 A HA -0.240 4.028 4.320 -0.087 0.000 0.220 147 A C 2.066 179.548 177.584 -0.169 0.000 1.177 147 A CA 1.719 53.622 52.037 -0.223 0.000 0.636 147 A CB -0.324 18.543 19.000 -0.221 0.000 0.815 147 A HN 0.701 nan 8.150 nan 0.000 0.449 148 K N -0.741 119.555 120.400 -0.174 0.000 2.358 148 K HA 0.098 4.366 4.320 -0.087 0.000 0.200 148 K C -0.265 176.209 176.600 -0.210 0.000 1.030 148 K CA -0.231 55.960 56.287 -0.159 0.000 1.097 148 K CB 0.368 32.792 32.500 -0.127 0.000 0.862 148 K HN 0.214 nan 8.250 nan 0.000 0.534 149 K N 1.236 121.459 120.400 -0.295 0.000 2.355 149 K HA 0.063 4.331 4.320 -0.087 0.000 0.270 149 K C 0.751 177.204 176.600 -0.244 0.000 1.003 149 K CA 0.242 56.299 56.287 -0.383 0.000 0.957 149 K CB 0.687 32.801 32.500 -0.643 0.000 0.939 149 K HN -0.164 nan 8.250 nan 0.000 0.482 150 K N 0.932 121.204 120.400 -0.214 0.000 2.413 150 K HA 0.094 4.362 4.320 -0.087 0.000 0.204 150 K C 0.441 176.976 176.600 -0.109 0.000 1.041 150 K CA 0.132 56.339 56.287 -0.134 0.000 1.082 150 K CB 0.774 33.211 32.500 -0.105 0.000 0.871 150 K HN 0.828 nan 8.250 nan 0.000 0.535 151 T N -2.470 112.000 114.554 -0.140 0.000 2.724 151 T HA 0.718 5.015 4.350 -0.087 0.000 0.274 151 T C -0.047 174.615 174.700 -0.063 0.000 0.984 151 T CA -0.940 61.112 62.100 -0.079 0.000 1.024 151 T CB 1.504 70.331 68.868 -0.069 0.000 1.320 151 T HN 0.001 nan 8.240 nan 0.000 0.555 152 A N 0.036 122.845 122.820 -0.018 0.000 2.322 152 A HA 0.608 4.875 4.320 -0.087 0.000 0.269 152 A C 1.175 178.754 177.584 -0.009 0.000 1.094 152 A CA -0.642 51.380 52.037 -0.025 0.000 0.807 152 A CB -0.209 18.755 19.000 -0.059 0.000 1.047 152 A HN 0.873 nan 8.150 nan 0.000 0.487 153 I N 0.746 121.329 120.570 0.022 0.000 2.394 153 I HA -0.125 3.993 4.170 -0.087 0.000 0.251 153 I C 2.103 178.272 176.117 0.087 0.000 1.136 153 I CA 1.607 62.980 61.300 0.123 0.000 1.425 153 I CB -0.234 37.835 38.000 0.115 0.000 1.079 153 I HN 0.773 nan 8.210 nan 0.000 0.425 154 K N 1.221 121.578 120.400 -0.072 0.000 2.002 154 K HA -0.082 4.186 4.320 -0.087 0.000 0.209 154 K C -0.637 175.949 176.600 -0.023 0.000 1.048 154 K CA 1.947 58.189 56.287 -0.075 0.000 0.930 154 K CB -1.501 30.886 32.500 -0.188 0.000 0.714 154 K HN 0.264 nan 8.250 nan 0.000 0.438 155 P HA -0.169 nan 4.420 nan 0.000 0.221 155 P C 1.575 178.991 177.300 0.193 0.000 1.150 155 P CA 0.912 64.054 63.100 0.071 0.000 0.800 155 P CB -0.527 31.220 31.700 0.079 0.000 0.787 156 W N 1.061 122.345 121.300 -0.026 0.000 2.342 156 W HA -0.147 4.462 4.660 -0.085 0.000 0.297 156 W C 1.693 178.228 176.519 0.026 0.000 1.213 156 W CA 0.530 57.877 57.345 0.003 0.000 1.251 156 W CB -0.366 29.091 29.460 -0.003 0.000 1.136 156 W HN -0.172 nan 8.180 nan 0.000 0.526 157 L N 0.327 121.547 121.223 -0.005 0.000 2.201 157 L HA -0.192 4.095 4.340 -0.087 0.000 0.212 157 L C 2.139 178.942 176.870 -0.111 0.000 1.105 157 L CA 0.985 55.749 54.840 -0.128 0.000 0.775 157 L CB -0.486 41.563 42.059 -0.016 0.000 0.913 157 L HN 0.006 nan 8.230 nan 0.000 0.440 158 M N -1.220 118.366 119.600 -0.023 0.000 2.505 158 M HA 0.051 4.479 4.480 -0.087 0.000 0.230 158 M C 0.023 176.326 176.300 0.003 0.000 1.153 158 M CA 0.195 55.493 55.300 -0.003 0.000 0.997 158 M CB -0.037 32.589 32.600 0.043 0.000 1.606 158 M HN -0.031 nan 8.290 nan 0.000 0.481 159 D N 0.922 121.303 120.400 -0.031 0.000 2.380 159 D HA 0.087 4.675 4.640 -0.087 0.000 0.230 159 D C 0.450 176.697 176.300 -0.088 0.000 1.154 159 D CA 0.040 54.042 54.000 0.004 0.000 0.859 159 D CB 0.604 41.495 40.800 0.152 0.000 1.045 159 D HN 0.066 nan 8.370 nan 0.000 0.495 160 N N 3.077 121.766 118.700 -0.019 0.000 2.430 160 N HA -0.176 4.511 4.740 -0.087 0.000 0.186 160 N C 1.465 176.963 175.510 -0.021 0.000 1.032 160 N CA 0.479 53.516 53.050 -0.022 0.000 0.893 160 N CB 0.093 38.601 38.487 0.035 0.000 0.957 160 N HN 0.558 nan 8.380 nan 0.000 0.442 161 K N 0.691 121.094 120.400 0.005 0.000 2.155 161 K HA -0.070 4.198 4.320 -0.087 0.000 0.203 161 K C 1.876 178.472 176.600 -0.007 0.000 1.052 161 K CA 0.444 56.757 56.287 0.044 0.000 0.948 161 K CB 0.012 32.592 32.500 0.134 0.000 0.728 161 K HN 0.100 nan 8.250 nan 0.000 0.448 162 L N 0.382 121.454 121.223 -0.251 0.000 2.068 162 L HA 0.122 4.410 4.340 -0.087 0.000 0.204 162 L C 0.457 177.286 176.870 -0.068 0.000 1.076 162 L CA 1.001 55.610 54.840 -0.386 0.000 0.753 162 L CB 0.427 41.668 42.059 -1.363 0.000 0.910 162 L HN -0.045 nan 8.230 nan 0.000 0.439 163 V N -0.273 119.520 119.914 -0.202 0.000 3.098 163 V HA 0.433 4.500 4.120 -0.087 0.000 0.294 163 V C -0.932 175.021 176.094 -0.235 0.000 1.351 163 V CA -0.457 61.699 62.300 -0.239 0.000 0.999 163 V CB 2.040 33.542 31.823 -0.535 0.000 1.104 163 V HN 0.157 nan 8.190 nan 0.000 0.438 164 V N 3.163 122.952 119.914 -0.210 0.000 3.134 164 V HA 0.969 5.037 4.120 -0.087 0.000 0.313 164 V C 1.383 177.376 176.094 -0.168 0.000 1.069 164 V CA 0.589 62.806 62.300 -0.137 0.000 1.048 164 V CB 0.833 32.611 31.823 -0.076 0.000 1.119 164 V HN 2.559 nan 8.190 nan 0.000 0.461 165 G N 0.943 109.677 108.800 -0.110 0.000 2.245 165 G HA2 -0.207 3.701 3.960 -0.087 0.000 0.264 165 G HA3 -0.207 3.701 3.960 -0.087 0.000 0.264 165 G C 0.181 175.022 174.900 -0.097 0.000 0.985 165 G CA 0.158 45.191 45.100 -0.111 0.000 0.625 165 G HN 1.466 nan 8.290 nan 0.000 0.536 166 V N 2.299 122.151 119.914 -0.104 0.000 2.313 166 V HA 0.601 4.669 4.120 -0.087 0.000 0.252 166 V C 1.412 177.516 176.094 0.016 0.000 1.112 166 V CA 0.136 62.414 62.300 -0.037 0.000 0.984 166 V CB 0.331 32.102 31.823 -0.086 0.000 1.157 166 V HN 0.638 nan 8.190 nan 0.000 0.493 167 G N 2.884 111.724 108.800 0.066 0.000 2.504 167 G HA2 0.076 3.984 3.960 -0.087 0.000 0.257 167 G HA3 0.076 3.984 3.960 -0.087 0.000 0.257 167 G C 0.911 175.817 174.900 0.009 0.000 1.451 167 G CA -0.267 44.852 45.100 0.033 0.000 1.059 167 G HN 0.528 nan 8.290 nan 0.000 0.550 168 N N -0.980 117.708 118.700 -0.020 0.000 2.223 168 N HA -0.062 4.626 4.740 -0.087 0.000 0.185 168 N C 2.214 177.649 175.510 -0.124 0.000 1.016 168 N CA 0.914 53.964 53.050 -0.001 0.000 0.863 168 N CB -0.160 38.366 38.487 0.066 0.000 0.983 168 N HN 0.469 nan 8.380 nan 0.000 0.429 169 I N -1.052 119.250 120.570 -0.447 0.000 2.235 169 I HA -0.220 3.898 4.170 -0.087 0.000 0.241 169 I C 1.210 177.059 176.117 -0.447 0.000 1.085 169 I CA 0.895 61.712 61.300 -0.804 0.000 1.378 169 I CB -0.303 36.949 38.000 -1.246 0.000 1.076 169 I HN 0.094 nan 8.210 nan 0.000 0.415 170 Y N 0.748 121.004 120.300 -0.074 0.000 2.516 170 Y HA 0.058 4.557 4.550 -0.086 0.000 0.291 170 Y C 2.502 178.420 175.900 0.031 0.000 1.131 170 Y CA 0.540 58.636 58.100 -0.007 0.000 1.281 170 Y CB -0.840 37.582 38.460 -0.063 0.000 1.013 170 Y HN 0.084 nan 8.280 nan 0.000 0.554 171 A N -0.661 122.233 122.820 0.124 0.000 1.902 171 A HA -0.180 4.088 4.320 -0.087 0.000 0.217 171 A C 2.447 180.120 177.584 0.148 0.000 1.181 171 A CA 2.133 54.238 52.037 0.113 0.000 0.623 171 A CB -0.920 18.130 19.000 0.082 0.000 0.818 171 A HN 0.347 nan 8.150 nan 0.000 0.443 172 S N -0.771 115.034 115.700 0.175 0.000 2.371 172 S HA -0.074 4.344 4.470 -0.087 0.000 0.224 172 S C 1.979 176.736 174.600 0.261 0.000 1.029 172 S CA 1.005 59.352 58.200 0.244 0.000 0.978 172 S CB -0.217 63.199 63.200 0.361 0.000 0.833 172 S HN 0.555 nan 8.310 nan 0.000 0.466 173 E N 1.360 121.700 120.200 0.233 0.000 2.072 173 E HA -0.028 4.270 4.350 -0.087 0.000 0.191 173 E C 2.290 179.070 176.600 0.301 0.000 0.985 173 E CA 0.781 57.346 56.400 0.274 0.000 0.801 173 E CB -0.477 29.396 29.700 0.289 0.000 0.750 173 E HN 0.340 nan 8.360 nan 0.000 0.452 174 S N 1.088 116.941 115.700 0.255 0.000 2.382 174 S HA -0.091 4.327 4.470 -0.087 0.000 0.228 174 S C 2.141 176.855 174.600 0.189 0.000 1.027 174 S CA 0.770 59.095 58.200 0.208 0.000 0.991 174 S CB -0.172 63.129 63.200 0.168 0.000 0.823 174 S HN 0.171 nan 8.310 nan 0.000 0.469 175 L N -0.251 121.091 121.223 0.198 0.000 2.109 175 L HA -0.013 4.275 4.340 -0.087 0.000 0.207 175 L C 2.165 179.154 176.870 0.200 0.000 1.086 175 L CA 0.946 55.888 54.840 0.170 0.000 0.760 175 L CB -0.395 41.752 42.059 0.148 0.000 0.910 175 L HN 0.272 nan 8.230 nan 0.000 0.437 176 F N 1.095 121.121 119.950 0.126 0.000 2.075 176 F HA -0.235 4.240 4.527 -0.087 0.000 0.297 176 F C 2.450 178.311 175.800 0.102 0.000 1.113 176 F CA 1.447 59.519 58.000 0.120 0.000 1.218 176 F CB -0.368 38.707 39.000 0.125 0.000 0.984 176 F HN -0.013 nan 8.300 nan 0.000 0.472 177 A N 0.037 122.945 122.820 0.146 0.000 2.076 177 A HA -0.011 4.257 4.320 -0.087 0.000 0.220 177 A C 2.155 179.715 177.584 -0.041 0.000 1.160 177 A CA 1.577 53.628 52.037 0.023 0.000 0.653 177 A CB -1.411 17.687 19.000 0.163 0.000 0.801 177 A HN 0.540 nan 8.150 nan 0.000 0.455 178 A N -2.004 120.814 122.820 -0.004 0.000 2.238 178 A HA 0.439 4.707 4.320 -0.087 0.000 0.210 178 A C 1.699 179.260 177.584 -0.039 0.000 1.179 178 A CA 1.080 53.116 52.037 -0.002 0.000 0.827 178 A CB -0.667 18.361 19.000 0.047 0.000 0.856 178 A HN 1.859 nan 8.150 nan 0.000 0.488 179 G N -0.501 108.239 108.800 -0.100 0.000 2.198 179 G HA2 -0.211 3.696 3.960 -0.087 0.000 0.257 179 G HA3 -0.211 3.696 3.960 -0.087 0.000 0.257 179 G C -0.114 174.788 174.900 0.004 0.000 1.042 179 G CA 0.438 45.481 45.100 -0.095 0.000 0.791 179 G HN 0.486 nan 8.290 nan 0.000 0.502 180 I N 0.675 121.271 120.570 0.043 0.000 2.389 180 I HA 0.274 4.391 4.170 -0.087 0.000 0.288 180 I C 0.702 176.874 176.117 0.093 0.000 0.999 180 I CA -1.187 60.158 61.300 0.075 0.000 1.129 180 I CB 1.353 39.396 38.000 0.072 0.000 1.288 180 I HN 0.170 nan 8.210 nan 0.000 0.444 181 H N 8.974 128.044 119.070 0.001 0.000 3.070 181 H HA 0.055 4.559 4.556 -0.087 0.000 0.313 181 H C -1.641 173.616 175.328 -0.118 0.000 0.997 181 H CA -1.032 54.962 56.048 -0.091 0.000 1.438 181 H CB 1.391 31.089 29.762 -0.106 0.000 1.455 181 H HN 0.379 nan 8.280 nan 0.000 0.575 182 P HA -0.119 nan 4.420 nan 0.000 0.221 182 P C 0.390 177.701 177.300 0.018 0.000 1.145 182 P CA 0.946 63.991 63.100 -0.091 0.000 0.795 182 P CB 0.475 32.098 31.700 -0.128 0.000 0.775 183 D N -1.160 119.418 120.400 0.297 0.000 2.340 183 D HA 0.027 4.615 4.640 -0.087 0.000 0.220 183 D C 0.822 177.181 176.300 0.098 0.000 1.039 183 D CA 0.202 54.354 54.000 0.252 0.000 0.866 183 D CB -0.233 40.717 40.800 0.250 0.000 0.913 183 D HN 0.043 nan 8.370 nan 0.000 0.523 184 R N 0.859 121.412 120.500 0.089 0.000 2.570 184 R HA 0.103 4.391 4.340 -0.087 0.000 0.277 184 R C 0.343 176.655 176.300 0.019 0.000 1.039 184 R CA -0.190 55.925 56.100 0.026 0.000 1.065 184 R CB 0.479 30.806 30.300 0.046 0.000 0.964 184 R HN 0.155 nan 8.270 nan 0.000 0.428 185 L N 2.617 123.839 121.223 -0.001 0.000 2.559 185 L HA -0.114 4.174 4.340 -0.087 0.000 0.274 185 L C 1.809 178.676 176.870 -0.004 0.000 1.205 185 L CA 0.161 54.993 54.840 -0.014 0.000 0.907 185 L CB 0.588 42.629 42.059 -0.029 0.000 1.153 185 L HN 0.763 nan 8.230 nan 0.000 0.490 186 A N 2.589 125.400 122.820 -0.013 0.000 1.917 186 A HA -0.231 4.037 4.320 -0.087 0.000 0.219 186 A C 2.271 179.856 177.584 0.001 0.000 1.182 186 A CA 2.238 54.290 52.037 0.025 0.000 0.633 186 A CB -0.617 18.363 19.000 -0.032 0.000 0.819 186 A HN 0.880 nan 8.150 nan 0.000 0.448 187 S N -0.077 115.587 115.700 -0.059 0.000 2.481 187 S HA -0.079 4.339 4.470 -0.087 0.000 0.231 187 S C 1.815 176.404 174.600 -0.019 0.000 0.996 187 S CA 1.249 59.407 58.200 -0.069 0.000 0.942 187 S CB -0.607 62.533 63.200 -0.100 0.000 0.768 187 S HN 0.953 nan 8.310 nan 0.000 0.520 188 S N 1.330 117.029 115.700 -0.001 0.000 2.527 188 S HA 0.237 4.655 4.470 -0.087 0.000 0.222 188 S C 0.663 175.290 174.600 0.046 0.000 0.985 188 S CA -0.483 57.727 58.200 0.017 0.000 0.921 188 S CB -0.724 62.479 63.200 0.005 0.000 0.772 188 S HN 0.501 nan 8.310 nan 0.000 0.529 189 L N 3.204 124.467 121.223 0.068 0.000 2.439 189 L HA 0.296 4.584 4.340 -0.087 0.000 0.269 189 L C 0.938 177.887 176.870 0.132 0.000 1.179 189 L CA -0.456 54.439 54.840 0.092 0.000 0.828 189 L CB 0.556 42.681 42.059 0.109 0.000 1.106 189 L HN 0.376 nan 8.230 nan 0.000 0.467 190 S N 1.701 117.449 115.700 0.080 0.000 2.652 190 S HA 0.177 4.595 4.470 -0.087 0.000 0.270 190 S C 0.781 175.358 174.600 -0.038 0.000 1.243 190 S CA -0.799 57.422 58.200 0.034 0.000 0.999 190 S CB 1.467 64.662 63.200 -0.009 0.000 0.973 190 S HN 0.557 nan 8.310 nan 0.000 0.544 191 L N 1.574 122.629 121.223 -0.280 0.000 2.043 191 L HA -0.012 4.276 4.340 -0.087 0.000 0.212 191 L C 2.549 179.330 176.870 -0.148 0.000 1.075 191 L CA 2.520 57.127 54.840 -0.387 0.000 0.752 191 L CB -1.536 40.226 42.059 -0.494 0.000 0.891 191 L HN 0.947 nan 8.230 nan 0.000 0.432 192 A N -1.114 121.645 122.820 -0.102 0.000 1.930 192 A HA -0.175 4.093 4.320 -0.087 0.000 0.217 192 A C 2.139 179.708 177.584 -0.026 0.000 1.175 192 A CA 1.493 53.497 52.037 -0.055 0.000 0.627 192 A CB -0.537 18.437 19.000 -0.043 0.000 0.815 192 A HN 0.596 nan 8.150 nan 0.000 0.443 193 E N -0.640 119.554 120.200 -0.010 0.000 2.038 193 E HA -0.209 4.089 4.350 -0.087 0.000 0.195 193 E C 2.091 178.708 176.600 0.027 0.000 1.000 193 E CA 1.461 57.871 56.400 0.017 0.000 0.803 193 E CB -0.409 29.312 29.700 0.035 0.000 0.750 193 E HN 0.666 nan 8.360 nan 0.000 0.448 194 C N 1.329 120.650 119.300 0.034 0.000 2.413 194 C HA -0.105 4.303 4.460 -0.087 0.000 0.277 194 C C 2.485 177.471 174.990 -0.006 0.000 1.265 194 C CA 0.454 59.497 59.018 0.041 0.000 1.752 194 C CB -0.737 27.053 27.740 0.083 0.000 1.998 194 C HN 0.419 nan 8.230 nan 0.000 0.489 195 E N 0.299 120.484 120.200 -0.025 0.000 2.072 195 E HA -0.169 4.129 4.350 -0.087 0.000 0.191 195 E C 2.040 178.630 176.600 -0.017 0.000 0.985 195 E CA 0.931 57.308 56.400 -0.038 0.000 0.801 195 E CB -0.486 29.188 29.700 -0.044 0.000 0.750 195 E HN 0.572 nan 8.360 nan 0.000 0.452 196 L N 0.992 122.214 121.223 -0.002 0.000 2.056 196 L HA -0.131 4.157 4.340 -0.087 0.000 0.207 196 L C 2.332 179.223 176.870 0.035 0.000 1.078 196 L CA 1.069 55.916 54.840 0.012 0.000 0.749 196 L CB -0.532 41.533 42.059 0.010 0.000 0.901 196 L HN 0.086 nan 8.230 nan 0.000 0.433 197 L N 0.022 121.272 121.223 0.046 0.000 2.042 197 L HA -0.133 4.155 4.340 -0.087 0.000 0.210 197 L C 2.517 179.458 176.870 0.118 0.000 1.076 197 L CA 2.124 57.015 54.840 0.085 0.000 0.749 197 L CB -1.208 40.911 42.059 0.099 0.000 0.893 197 L HN 0.301 nan 8.230 nan 0.000 0.432 198 A N -0.647 122.212 122.820 0.065 0.000 1.908 198 A HA -0.208 4.060 4.320 -0.087 0.000 0.218 198 A C 2.449 180.106 177.584 0.122 0.000 1.181 198 A CA 1.659 53.738 52.037 0.069 0.000 0.627 198 A CB -0.531 18.347 19.000 -0.204 0.000 0.818 198 A HN 0.462 nan 8.150 nan 0.000 0.445 199 R N -0.378 120.158 120.500 0.060 0.000 2.066 199 R HA -0.116 4.172 4.340 -0.087 0.000 0.232 199 R C 2.293 178.637 176.300 0.072 0.000 1.131 199 R CA 1.759 57.893 56.100 0.056 0.000 0.955 199 R CB -0.866 29.451 30.300 0.030 0.000 0.851 199 R HN 0.623 nan 8.270 nan 0.000 0.432 200 V N -1.116 118.845 119.914 0.079 0.000 2.407 200 V HA -0.188 3.880 4.120 -0.087 0.000 0.248 200 V C 2.225 178.377 176.094 0.096 0.000 1.055 200 V CA 1.531 63.883 62.300 0.086 0.000 1.049 200 V CB -0.733 31.143 31.823 0.089 0.000 0.662 200 V HN 0.126 nan 8.190 nan 0.000 0.455 201 I N 0.539 121.179 120.570 0.118 0.000 2.163 201 I HA -0.250 3.868 4.170 -0.087 0.000 0.243 201 I C 2.846 178.979 176.117 0.027 0.000 1.085 201 I CA 2.272 63.624 61.300 0.087 0.000 1.347 201 I CB -0.407 37.669 38.000 0.126 0.000 1.044 201 I HN 0.296 nan 8.210 nan 0.000 0.408 202 K N 0.739 121.178 120.400 0.065 0.000 2.032 202 K HA -0.180 4.088 4.320 -0.087 0.000 0.209 202 K C 2.260 178.852 176.600 -0.014 0.000 1.048 202 K CA 1.665 57.963 56.287 0.019 0.000 0.927 202 K CB -0.405 32.127 32.500 0.053 0.000 0.712 202 K HN 0.335 nan 8.250 nan 0.000 0.441 203 A N 1.214 124.045 122.820 0.018 0.000 1.877 203 A HA -0.124 4.144 4.320 -0.087 0.000 0.216 203 A C 2.465 180.056 177.584 0.012 0.000 1.186 203 A CA 1.508 53.557 52.037 0.021 0.000 0.620 203 A CB -0.805 18.224 19.000 0.049 0.000 0.822 203 A HN 0.073 nan 8.150 nan 0.000 0.443 204 V N 0.284 120.218 119.914 0.034 0.000 2.287 204 V HA -0.299 3.769 4.120 -0.087 0.000 0.248 204 V C 2.604 178.579 176.094 -0.199 0.000 1.053 204 V CA 2.142 64.467 62.300 0.042 0.000 1.027 204 V CB -0.866 31.038 31.823 0.136 0.000 0.646 204 V HN 0.569 nan 8.190 nan 0.000 0.447 205 L N -0.959 120.103 121.223 -0.268 0.000 2.017 205 L HA -0.191 4.097 4.340 -0.087 0.000 0.208 205 L C 2.455 179.127 176.870 -0.330 0.000 1.073 205 L CA 1.488 56.062 54.840 -0.444 0.000 0.745 205 L CB -0.585 41.260 42.059 -0.357 0.000 0.894 205 L HN 0.287 nan 8.230 nan 0.000 0.432 206 L N -0.455 120.657 121.223 -0.185 0.000 2.079 206 L HA -0.246 4.042 4.340 -0.087 0.000 0.210 206 L C 2.865 179.670 176.870 -0.107 0.000 1.081 206 L CA 1.041 55.807 54.840 -0.122 0.000 0.752 206 L CB -0.383 41.640 42.059 -0.061 0.000 0.896 206 L HN 0.238 nan 8.230 nan 0.000 0.433 207 R N -0.275 120.173 120.500 -0.086 0.000 2.066 207 R HA -0.125 4.163 4.340 -0.087 0.000 0.232 207 R C 2.516 178.774 176.300 -0.070 0.000 1.131 207 R CA 1.953 58.059 56.100 0.009 0.000 0.955 207 R CB -0.914 29.490 30.300 0.172 0.000 0.851 207 R HN 0.186 nan 8.270 nan 0.000 0.432 208 S N -0.486 114.930 115.700 -0.475 0.000 2.399 208 S HA -0.033 4.385 4.470 -0.087 0.000 0.231 208 S C 1.909 176.339 174.600 -0.284 0.000 1.022 208 S CA 1.195 58.964 58.200 -0.719 0.000 0.983 208 S CB -0.272 62.079 63.200 -1.416 0.000 0.803 208 S HN 0.383 nan 8.310 nan 0.000 0.480 209 I N 1.099 121.516 120.570 -0.254 0.000 2.202 209 I HA -0.142 3.976 4.170 -0.087 0.000 0.242 209 I C 2.583 178.659 176.117 -0.068 0.000 1.091 209 I CA 1.705 62.915 61.300 -0.149 0.000 1.368 209 I CB -0.330 37.584 38.000 -0.143 0.000 1.058 209 I HN 0.387 nan 8.210 nan 0.000 0.410 210 E N 0.945 121.118 120.200 -0.045 0.000 2.204 210 E HA -0.239 4.059 4.350 -0.087 0.000 0.194 210 E C 2.056 178.677 176.600 0.034 0.000 0.989 210 E CA 1.508 57.908 56.400 -0.000 0.000 0.824 210 E CB 0.019 29.727 29.700 0.013 0.000 0.756 210 E HN 0.528 nan 8.360 nan 0.000 0.477 211 Q N -0.102 119.738 119.800 0.066 0.000 2.280 211 Q HA 0.330 4.618 4.340 -0.087 0.000 0.201 211 Q C 1.488 177.548 176.000 0.100 0.000 0.890 211 Q CA 0.755 56.631 55.803 0.121 0.000 0.947 211 Q CB -0.048 28.845 28.738 0.259 0.000 1.081 211 Q HN 0.519 nan 8.270 nan 0.000 0.502 212 G N -1.980 106.849 108.800 0.048 0.000 2.176 212 G HA2 0.216 4.124 3.960 -0.087 0.000 0.253 212 G HA3 0.216 4.124 3.960 -0.087 0.000 0.253 212 G C 1.217 176.141 174.900 0.040 0.000 0.979 212 G CA 0.563 45.685 45.100 0.038 0.000 0.641 212 G HN 2.201 nan 8.290 nan 0.000 0.530 213 G N -1.950 106.874 108.800 0.039 0.000 2.760 213 G HA2 0.284 4.191 3.960 -0.087 0.000 0.246 213 G HA3 0.284 4.191 3.960 -0.087 0.000 0.246 213 G C -0.232 174.778 174.900 0.183 0.000 1.359 213 G CA 0.204 45.337 45.100 0.055 0.000 0.861 213 G HN 1.520 nan 8.290 nan 0.000 0.541 214 T N 0.964 115.637 114.554 0.198 0.000 2.771 214 T HA 0.628 4.926 4.350 -0.087 0.000 0.281 214 T C 0.152 174.907 174.700 0.091 0.000 0.982 214 T CA 0.132 62.346 62.100 0.189 0.000 0.978 214 T CB 1.567 70.545 68.868 0.183 0.000 0.930 214 T HN 0.712 nan 8.240 nan 0.000 0.447 215 T N 4.606 119.204 114.554 0.072 0.000 2.753 215 T HA 0.490 4.788 4.350 -0.087 0.000 0.297 215 T C 0.191 174.911 174.700 0.032 0.000 0.981 215 T CA -0.408 61.715 62.100 0.039 0.000 0.956 215 T CB 0.144 69.029 68.868 0.029 0.000 0.936 215 T HN 0.266 nan 8.240 nan 0.000 0.463 226 P HA 0.627 nan 4.420 nan 0.000 0.302 226 P C 0.412 177.732 177.300 0.032 0.000 1.301 226 P CA 0.007 63.119 63.100 0.020 0.000 0.745 226 P CB 0.345 32.055 31.700 0.017 0.000 1.331 227 G N -3.429 105.399 108.800 0.047 0.000 2.448 227 G HA2 0.502 4.410 3.960 -0.087 0.000 0.324 227 G HA3 0.502 4.410 3.960 -0.087 0.000 0.324 227 G C -0.227 174.725 174.900 0.087 0.000 1.203 227 G CA -0.338 44.805 45.100 0.072 0.000 0.954 227 G HN 0.565 nan 8.290 nan 0.000 0.480 228 Y N 0.514 120.873 120.300 0.099 0.000 2.470 228 Y HA 0.346 4.844 4.550 -0.087 0.000 0.284 228 Y C 1.526 177.494 175.900 0.114 0.000 1.188 228 Y CA -0.062 58.087 58.100 0.081 0.000 1.269 228 Y CB -0.436 38.060 38.460 0.060 0.000 1.094 228 Y HN 0.641 nan 8.280 nan 0.000 0.518 229 F N 0.929 120.900 119.950 0.034 0.000 2.558 229 F HA 0.197 4.673 4.527 -0.085 0.000 0.298 229 F C 2.257 178.081 175.800 0.039 0.000 1.119 229 F CA 0.671 58.702 58.000 0.051 0.000 1.451 229 F CB -0.378 38.677 39.000 0.092 0.000 1.091 229 F HN 0.240 nan 8.300 nan 0.000 0.563 230 A N 0.622 123.476 122.820 0.057 0.000 1.978 230 A HA -0.264 4.004 4.320 -0.087 0.000 0.220 230 A C 2.112 179.612 177.584 -0.140 0.000 1.170 230 A CA 1.786 53.806 52.037 -0.028 0.000 0.636 230 A CB -0.904 18.106 19.000 0.017 0.000 0.810 230 A HN 0.681 nan 8.150 nan 0.000 0.448 231 Q N -0.695 119.023 119.800 -0.137 0.000 2.435 231 Q HA -0.008 4.280 4.340 -0.087 0.000 0.207 231 Q C 0.764 176.635 176.000 -0.214 0.000 0.956 231 Q CA 1.279 56.998 55.803 -0.140 0.000 0.917 231 Q CB -0.224 28.462 28.738 -0.087 0.000 0.997 231 Q HN 0.718 nan 8.270 nan 0.000 0.497 232 E N 0.778 120.747 120.200 -0.386 0.000 2.451 232 E HA 0.206 4.504 4.350 -0.087 0.000 0.194 232 E C -0.592 175.717 176.600 -0.486 0.000 1.027 232 E CA -0.319 55.807 56.400 -0.456 0.000 0.914 232 E CB 0.404 29.740 29.700 -0.606 0.000 1.054 232 E HN 0.331 nan 8.360 nan 0.000 0.461 233 L N 1.784 122.781 121.223 -0.376 0.000 2.367 233 L HA 0.056 4.344 4.340 -0.087 0.000 0.275 233 L C 1.382 178.137 176.870 -0.191 0.000 1.129 233 L CA -0.322 54.378 54.840 -0.233 0.000 0.839 233 L CB 0.788 42.765 42.059 -0.136 0.000 1.133 233 L HN 0.053 nan 8.230 nan 0.000 0.453 234 Q N 2.595 122.293 119.800 -0.170 0.000 2.339 234 Q HA -0.011 4.277 4.340 -0.087 0.000 0.205 234 Q C 1.387 177.118 176.000 -0.447 0.000 0.925 234 Q CA 0.983 56.590 55.803 -0.327 0.000 0.898 234 Q CB 0.457 28.954 28.738 -0.402 0.000 1.013 234 Q HN 0.822 nan 8.270 nan 0.000 0.504 235 V N -5.146 114.598 119.914 -0.283 0.000 3.180 235 V HA 0.239 4.307 4.120 -0.087 0.000 0.246 235 V C 0.418 176.365 176.094 -0.244 0.000 1.545 235 V CA -0.529 61.630 62.300 -0.236 0.000 1.138 235 V CB -0.452 31.305 31.823 -0.110 0.000 0.978 235 V HN 0.061 nan 8.190 nan 0.000 0.437 236 Y N 3.992 124.116 120.300 -0.293 0.000 2.650 236 Y HA 0.489 4.988 4.550 -0.085 0.000 0.331 236 Y C 1.335 176.766 175.900 -0.783 0.000 1.165 236 Y CA 1.092 58.882 58.100 -0.516 0.000 1.473 236 Y CB 0.369 38.688 38.460 -0.235 0.000 1.224 236 Y HN 0.712 nan 8.280 nan 0.000 0.533 237 G N 5.398 112.854 108.800 -2.240 0.000 2.160 237 G HA2 -0.305 3.603 3.960 -0.087 0.000 0.251 237 G HA3 -0.305 3.603 3.960 -0.087 0.000 0.251 237 G C 0.460 174.882 174.900 -0.796 0.000 1.008 237 G CA 0.259 44.491 45.100 -1.447 0.000 0.724 237 G HN 0.704 nan 8.290 nan 0.000 0.514 238 R N -0.108 119.957 120.500 -0.724 0.000 2.816 238 R HA 0.187 4.474 4.340 -0.087 0.000 0.382 238 R C 0.696 176.870 176.300 -0.210 0.000 1.140 238 R CA -0.566 55.320 56.100 -0.358 0.000 1.050 238 R CB 0.635 30.756 30.300 -0.298 0.000 1.396 238 R HN 0.311 nan 8.270 nan 0.000 0.583 239 K N 0.701 121.022 120.400 -0.130 0.000 2.472 239 K HA -0.028 4.240 4.320 -0.087 0.000 0.280 239 K C 0.866 177.439 176.600 -0.044 0.000 1.028 239 K CA 1.539 57.834 56.287 0.013 0.000 1.045 239 K CB 0.462 33.031 32.500 0.115 0.000 0.902 239 K HN 0.479 nan 8.250 nan 0.000 0.478 240 G N 3.415 112.185 108.800 -0.050 0.000 2.363 240 G HA2 -0.302 3.606 3.960 -0.087 0.000 0.238 240 G HA3 -0.302 3.606 3.960 -0.087 0.000 0.238 240 G C -0.120 174.742 174.900 -0.063 0.000 1.062 240 G CA 0.338 45.407 45.100 -0.053 0.000 0.629 240 G HN 0.714 nan 8.290 nan 0.000 0.514 241 E N 2.936 123.087 120.200 -0.081 0.000 2.418 241 E HA 0.349 4.647 4.350 -0.087 0.000 0.261 241 E C -2.082 174.469 176.600 -0.082 0.000 1.070 241 E CA -0.971 55.379 56.400 -0.084 0.000 0.931 241 E CB 0.616 30.252 29.700 -0.107 0.000 0.954 241 E HN 0.321 nan 8.360 nan 0.000 0.439 242 P HA -0.066 nan 4.420 nan 0.000 0.271 242 P C -0.106 177.154 177.300 -0.068 0.000 1.216 242 P CA -0.339 62.729 63.100 -0.053 0.000 0.776 242 P CB 0.554 32.233 31.700 -0.035 0.000 0.881 243 C N 5.313 124.583 119.300 -0.050 0.000 2.596 243 C HA 0.028 4.436 4.460 -0.087 0.000 0.414 243 C C 2.320 177.297 174.990 -0.021 0.000 1.396 243 C CA -0.149 58.836 59.018 -0.054 0.000 1.698 243 C CB -1.140 26.628 27.740 0.047 0.000 2.572 243 C HN 0.588 nan 8.230 nan 0.000 0.604 244 R N 3.407 123.876 120.500 -0.052 0.000 2.249 244 R HA -0.072 4.216 4.340 -0.087 0.000 0.230 244 R C 1.567 177.905 176.300 0.063 0.000 1.121 244 R CA 1.250 57.344 56.100 -0.009 0.000 0.997 244 R CB -0.075 30.207 30.300 -0.031 0.000 0.867 244 R HN 0.794 nan 8.270 nan 0.000 0.465 245 V N -0.717 119.279 119.914 0.136 0.000 2.788 245 V HA -0.094 3.974 4.120 -0.087 0.000 0.241 245 V C 1.764 177.920 176.094 0.103 0.000 1.083 245 V CA 1.268 63.658 62.300 0.151 0.000 1.103 245 V CB 0.809 32.782 31.823 0.250 0.000 0.800 245 V HN 0.566 nan 8.190 nan 0.000 0.476 246 C N -1.248 118.117 119.300 0.107 0.000 3.525 246 C HA 0.682 5.090 4.460 -0.087 0.000 0.289 246 C C 1.885 176.906 174.990 0.052 0.000 1.496 246 C CA -0.042 59.021 59.018 0.076 0.000 1.804 246 C CB 0.020 27.814 27.740 0.091 0.000 2.708 246 C HN 0.821 nan 8.230 nan 0.000 0.642 247 G N 1.625 110.448 108.800 0.038 0.000 2.377 247 G HA2 -0.268 3.640 3.960 -0.087 0.000 0.250 247 G HA3 -0.268 3.640 3.960 -0.087 0.000 0.250 247 G C 0.220 175.125 174.900 0.008 0.000 1.039 247 G CA 0.809 45.918 45.100 0.015 0.000 0.625 247 G HN 0.774 nan 8.290 nan 0.000 0.526 248 T N 4.321 118.889 114.554 0.023 0.000 2.908 248 T HA 0.428 4.726 4.350 -0.087 0.000 0.301 248 T C -2.118 172.574 174.700 -0.014 0.000 1.019 248 T CA -0.036 62.071 62.100 0.012 0.000 1.152 248 T CB 1.263 70.150 68.868 0.033 0.000 0.966 248 T HN 0.223 nan 8.240 nan 0.000 0.540 249 P HA 0.095 nan 4.420 nan 0.000 0.263 249 P C 0.137 177.389 177.300 -0.080 0.000 1.195 249 P CA -0.551 62.518 63.100 -0.052 0.000 0.762 249 P CB 0.186 31.859 31.700 -0.044 0.000 0.799 250 I N 3.818 124.327 120.570 -0.102 0.000 2.845 250 I HA -0.067 4.051 4.170 -0.087 0.000 0.296 250 I C 0.666 176.693 176.117 -0.150 0.000 1.216 250 I CA 0.217 61.435 61.300 -0.136 0.000 1.438 250 I CB -0.405 37.516 38.000 -0.132 0.000 1.342 250 I HN 0.092 nan 8.210 nan 0.000 0.577 251 V N 6.067 125.803 119.914 -0.296 0.000 2.532 251 V HA 0.678 4.746 4.120 -0.087 0.000 0.295 251 V C 0.431 176.371 176.094 -0.257 0.000 1.041 251 V CA -0.793 61.293 62.300 -0.356 0.000 0.926 251 V CB 1.600 33.020 31.823 -0.671 0.000 0.992 251 V HN 0.914 nan 8.190 nan 0.000 0.457 252 A N 3.095 125.837 122.820 -0.129 0.000 2.330 252 A HA 0.857 5.125 4.320 -0.087 0.000 0.327 252 A C -0.139 177.366 177.584 -0.131 0.000 1.155 252 A CA -0.281 51.660 52.037 -0.160 0.000 0.803 252 A CB 1.836 20.775 19.000 -0.102 0.000 1.208 252 A HN 0.824 nan 8.150 nan 0.000 0.477 253 T N 0.731 115.190 114.554 -0.158 0.000 2.590 253 T HA 0.656 4.954 4.350 -0.087 0.000 0.282 253 T C -1.331 173.267 174.700 -0.169 0.000 0.989 253 T CA -0.488 61.562 62.100 -0.082 0.000 1.091 253 T CB 1.041 69.956 68.868 0.079 0.000 1.460 253 T HN 0.645 nan 8.240 nan 0.000 0.499 254 K N 0.450 120.722 120.400 -0.214 0.000 2.498 254 K HA 0.529 4.797 4.320 -0.087 0.000 0.254 254 K C -1.930 174.421 176.600 -0.416 0.000 0.933 254 K CA -0.717 55.446 56.287 -0.206 0.000 0.806 254 K CB 1.684 34.105 32.500 -0.132 0.000 1.301 254 K HN 0.626 nan 8.250 nan 0.000 0.432 255 H N 0.161 119.235 119.070 0.006 0.000 2.689 255 H HA 0.385 4.889 4.556 -0.087 0.000 0.346 255 H C -0.352 174.995 175.328 0.032 0.000 1.037 255 H CA 0.004 56.068 56.048 0.026 0.000 1.234 255 H CB 2.083 31.870 29.762 0.042 0.000 1.572 255 H HN 0.833 nan 8.280 nan 0.000 0.524 256 A N 3.191 126.085 122.820 0.123 0.000 2.822 256 A HA -0.346 3.922 4.320 -0.087 0.000 0.287 256 A C 1.025 178.647 177.584 0.064 0.000 1.479 256 A CA 1.335 53.424 52.037 0.087 0.000 0.779 256 A CB -2.214 16.848 19.000 0.104 0.000 1.022 256 A HN 1.005 nan 8.150 nan 0.000 0.532 257 Q N -3.097 116.726 119.800 0.039 0.000 2.406 257 Q HA -0.254 4.034 4.340 -0.087 0.000 0.236 257 Q C 0.144 176.166 176.000 0.037 0.000 0.799 257 Q CA 1.646 57.464 55.803 0.024 0.000 1.286 257 Q CB -0.922 27.831 28.738 0.026 0.000 1.615 257 Q HN 0.868 nan 8.270 nan 0.000 0.621 258 R N 0.297 120.832 120.500 0.059 0.000 2.368 258 R HA 0.660 4.948 4.340 -0.087 0.000 0.302 258 R C 0.134 176.459 176.300 0.043 0.000 1.002 258 R CA 0.145 56.290 56.100 0.075 0.000 0.929 258 R CB 1.007 31.370 30.300 0.106 0.000 1.073 258 R HN 0.227 nan 8.270 nan 0.000 0.464 259 A N 1.770 124.601 122.820 0.018 0.000 2.440 259 A HA 0.340 4.608 4.320 -0.087 0.000 0.251 259 A C 0.395 177.841 177.584 -0.230 0.000 1.089 259 A CA 0.015 51.951 52.037 -0.168 0.000 0.779 259 A CB 0.220 19.093 19.000 -0.211 0.000 1.022 259 A HN 0.712 nan 8.150 nan 0.000 0.492 260 T N 0.581 114.907 114.554 -0.381 0.000 2.886 260 T HA 0.717 5.015 4.350 -0.087 0.000 0.292 260 T C -1.007 173.486 174.700 -0.345 0.000 1.012 260 T CA -0.515 61.480 62.100 -0.175 0.000 0.982 260 T CB 0.499 69.476 68.868 0.182 0.000 1.018 260 T HN 0.373 nan 8.240 nan 0.000 0.451 261 F N 4.059 124.134 119.950 0.209 0.000 2.507 261 F HA 0.736 5.211 4.527 -0.087 0.000 0.325 261 F C -0.370 175.552 175.800 0.203 0.000 1.116 261 F CA -0.861 57.209 58.000 0.116 0.000 0.930 261 F CB 1.638 40.639 39.000 0.003 0.000 1.146 261 F HN 0.819 nan 8.300 nan 0.000 0.447 262 Y N -0.077 120.304 120.300 0.136 0.000 2.705 262 Y HA 0.643 5.141 4.550 -0.087 0.000 0.332 262 Y C -1.513 174.436 175.900 0.081 0.000 1.221 262 Y CA -2.419 55.740 58.100 0.097 0.000 1.059 262 Y CB 0.764 39.218 38.460 -0.009 0.000 1.298 262 Y HN 0.691 nan 8.280 nan 0.000 0.459 263 C N 3.967 123.432 119.300 0.274 0.000 2.264 263 C HA 0.468 4.875 4.460 -0.087 0.000 0.324 263 C C 1.587 176.762 174.990 0.309 0.000 1.267 263 C CA -0.471 58.663 59.018 0.192 0.000 1.618 263 C CB -0.346 27.630 27.740 0.393 0.000 2.278 263 C HN 1.022 nan 8.230 nan 0.000 0.499 264 R N 3.322 123.927 120.500 0.175 0.000 2.241 264 R HA -0.160 4.128 4.340 -0.087 0.000 0.224 264 R C 1.565 178.010 176.300 0.240 0.000 1.101 264 R CA 1.711 57.996 56.100 0.309 0.000 0.995 264 R CB -0.141 30.280 30.300 0.203 0.000 0.870 264 R HN 0.872 nan 8.270 nan 0.000 0.463 265 Q N 0.390 120.302 119.800 0.186 0.000 2.274 265 Q HA 0.013 4.301 4.340 -0.087 0.000 0.198 265 Q C 1.695 177.780 176.000 0.141 0.000 0.955 265 Q CA 0.941 56.831 55.803 0.145 0.000 0.859 265 Q CB 0.185 28.990 28.738 0.112 0.000 0.956 265 Q HN 0.417 nan 8.270 nan 0.000 0.516 266 C N 1.189 120.589 119.300 0.167 0.000 2.448 266 C HA 0.060 4.468 4.460 -0.087 0.000 0.280 266 C C 0.606 175.628 174.990 0.053 0.000 1.398 266 C CA 0.122 59.186 59.018 0.077 0.000 1.774 266 C CB -0.662 27.095 27.740 0.028 0.000 1.888 266 C HN 0.481 nan 8.230 nan 0.000 0.519 267 Q N 0.233 120.129 119.800 0.160 0.000 2.312 267 Q HA 0.585 4.873 4.340 -0.087 0.000 0.263 267 Q C -0.739 175.374 176.000 0.188 0.000 0.995 267 Q CA 0.021 55.910 55.803 0.144 0.000 0.853 267 Q CB 1.766 30.618 28.738 0.189 0.000 1.300 267 Q HN 0.429 nan 8.270 nan 0.000 0.448 268 K N 0.000 120.486 120.400 0.143 0.000 2.780 268 K HA 0.000 4.268 4.320 -0.087 0.000 0.191 268 K CA 0.000 56.370 56.287 0.139 0.000 0.838 268 K CB 0.000 32.549 32.500 0.082 0.000 1.064 268 K HN 0.000 nan 8.250 nan 0.000 0.543