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 3nno_1_D DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.592 176.600 -0.014 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 1 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 2 D N -0.540 119.852 120.400 -0.014 0.000 2.423 2 D HA 0.646 5.287 4.640 0.001 0.000 0.235 2 D C -1.531 174.760 176.300 -0.015 0.000 1.011 2 D CA -1.762 52.230 54.000 -0.013 0.000 0.963 2 D CB 0.319 41.113 40.800 -0.009 0.000 1.349 2 D HN -0.096 nan 8.370 nan 0.000 0.508 3 P HA -0.066 nan 4.420 nan 0.000 0.233 3 P C -1.920 175.371 177.300 -0.015 0.000 0.947 3 P CA 0.681 63.772 63.100 -0.014 0.000 1.064 3 P CB -1.517 30.178 31.700 -0.008 0.000 0.664 4 P HA 0.190 nan 4.420 nan 0.000 0.256 4 P C -0.786 176.509 177.300 -0.008 0.000 1.688 4 P CA 0.390 63.487 63.100 -0.005 0.000 1.162 4 P CB -0.470 31.234 31.700 0.007 0.000 1.870 5 A N 1.969 124.779 122.820 -0.017 0.000 2.708 5 A HA 0.455 4.776 4.320 0.001 0.000 0.293 5 A C 0.562 178.133 177.584 -0.022 0.000 1.303 5 A CA -0.223 51.802 52.037 -0.019 0.000 0.949 5 A CB -0.580 18.406 19.000 -0.023 0.000 1.121 5 A HN 0.653 nan 8.150 nan 0.000 0.542 6 c N -3.921 114.669 118.600 -0.016 0.000 3.311 6 c HA 0.839 5.410 4.570 0.001 0.000 0.325 6 c C 0.477 174.565 174.090 -0.002 0.000 1.352 6 c CA -0.304 56.014 56.329 -0.017 0.000 1.308 6 c CB 0.804 43.296 42.510 -0.030 0.000 1.619 6 c HN 2.202 nan 8.230 nan 0.000 0.469 7 G N 2.028 110.820 108.800 -0.013 0.000 3.320 7 G HA2 0.138 4.099 3.960 0.001 0.000 0.430 7 G HA3 0.138 4.099 3.960 0.001 0.000 0.430 7 G C -0.367 174.522 174.900 -0.018 0.000 0.806 7 G CA 0.233 45.324 45.100 -0.015 0.000 0.746 7 G HN 1.690 nan 8.290 nan 0.000 0.414 8 S N 2.080 117.754 115.700 -0.044 0.000 2.423 8 S HA 0.688 5.158 4.470 0.001 0.000 0.317 8 S C 0.585 175.138 174.600 -0.080 0.000 1.065 8 S CA -0.539 57.632 58.200 -0.048 0.000 1.111 8 S CB 0.145 63.315 63.200 -0.050 0.000 0.968 8 S HN 0.548 nan 8.310 nan 0.000 0.474 9 I N 3.630 124.163 120.570 -0.062 0.000 2.582 9 I HA 0.376 4.547 4.170 0.001 0.000 0.292 9 I C -0.596 175.477 176.117 -0.074 0.000 1.066 9 I CA -1.063 60.189 61.300 -0.081 0.000 1.053 9 I CB 2.239 40.234 38.000 -0.008 0.000 1.241 9 I HN 0.173 nan 8.210 nan 0.000 0.421 10 V N 7.650 127.464 119.914 -0.167 0.000 2.408 10 V HA 0.219 4.340 4.120 0.001 0.000 0.267 10 V C -1.839 174.327 176.094 0.121 0.000 1.047 10 V CA -1.217 61.018 62.300 -0.108 0.000 0.937 10 V CB 0.666 32.221 31.823 -0.446 0.000 0.999 10 V HN 0.554 nan 8.190 nan 0.000 0.472 11 P HA 0.313 nan 4.420 nan 0.000 0.277 11 P C 0.447 177.817 177.300 0.118 0.000 1.271 11 P CA -0.493 62.690 63.100 0.139 0.000 0.795 11 P CB 1.298 33.031 31.700 0.054 0.000 1.101 12 R N -0.188 120.270 120.500 -0.071 0.000 2.062 12 R HA -0.050 4.291 4.340 0.001 0.000 0.231 12 R C 2.448 178.382 176.300 -0.610 0.000 1.136 12 R CA 1.081 56.838 56.100 -0.571 0.000 0.948 12 R CB -0.502 29.564 30.300 -0.391 0.000 0.845 12 R HN 0.355 nan 8.270 nan 0.000 0.430 13 R N 1.137 121.464 120.500 -0.289 0.000 2.159 13 R HA -0.257 4.084 4.340 0.001 0.000 0.252 13 R C 2.196 178.404 176.300 -0.152 0.000 1.144 13 R CA 2.163 58.148 56.100 -0.192 0.000 0.961 13 R CB -0.549 29.694 30.300 -0.096 0.000 0.877 13 R HN 0.420 nan 8.270 nan 0.000 0.444 14 E N 0.491 120.642 120.200 -0.082 0.000 2.106 14 E HA -0.152 4.199 4.350 0.001 0.000 0.192 14 E C 1.680 178.367 176.600 0.144 0.000 0.984 14 E CA 1.430 57.856 56.400 0.044 0.000 0.806 14 E CB -0.283 29.483 29.700 0.110 0.000 0.750 14 E HN 0.612 nan 8.360 nan 0.000 0.458 15 W N -0.017 121.348 121.300 0.107 0.000 3.278 15 W HA 0.415 5.076 4.660 0.002 0.000 0.308 15 W C -0.367 176.186 176.519 0.058 0.000 1.253 15 W CA -0.008 57.406 57.345 0.115 0.000 1.759 15 W CB -0.162 29.413 29.460 0.191 0.000 1.093 15 W HN -0.026 nan 8.180 nan 0.000 0.648 16 R N 0.356 120.719 120.500 -0.228 0.000 3.654 16 R HA -0.149 4.191 4.340 0.001 0.000 0.302 16 R C 0.658 176.739 176.300 -0.365 0.000 1.166 16 R CA 0.539 56.508 56.100 -0.219 0.000 0.810 16 R CB -2.238 28.039 30.300 -0.039 0.000 1.323 16 R HN 0.226 nan 8.270 nan 0.000 0.478 17 A N 0.848 123.095 122.820 -0.954 0.000 2.609 17 A HA 0.136 4.457 4.320 0.001 0.000 0.232 17 A C 0.749 178.126 177.584 -0.345 0.000 1.041 17 A CA 0.195 51.699 52.037 -0.888 0.000 0.753 17 A CB 0.185 18.444 19.000 -1.234 0.000 0.966 17 A HN 0.189 nan 8.150 nan 0.000 0.510 18 L N 1.155 122.286 121.223 -0.154 0.000 2.473 18 L HA 0.370 4.710 4.340 0.001 0.000 0.268 18 L C 1.282 178.100 176.870 -0.087 0.000 1.215 18 L CA 0.676 55.471 54.840 -0.076 0.000 0.823 18 L CB -0.240 41.817 42.059 -0.003 0.000 1.099 18 L HN 0.844 nan 8.230 nan 0.000 0.483 19 A N 1.560 124.345 122.820 -0.059 0.000 2.520 19 A HA 0.222 4.543 4.320 0.001 0.000 0.245 19 A C 0.669 178.240 177.584 -0.022 0.000 1.072 19 A CA 0.073 52.080 52.037 -0.049 0.000 0.761 19 A CB -0.198 18.782 19.000 -0.033 0.000 1.004 19 A HN 0.681 nan 8.150 nan 0.000 0.499 20 S N 1.037 116.723 115.700 -0.023 0.000 2.560 20 S HA 0.125 4.596 4.470 0.001 0.000 0.284 20 S C 0.733 175.335 174.600 0.003 0.000 1.327 20 S CA -0.052 58.148 58.200 0.001 0.000 1.055 20 S CB 0.127 63.324 63.200 -0.006 0.000 0.868 20 S HN 0.671 nan 8.310 nan 0.000 0.506 21 E N 1.887 122.095 120.200 0.014 0.000 2.660 21 E HA 0.144 4.495 4.350 0.001 0.000 0.216 21 E C -0.520 176.081 176.600 0.003 0.000 0.986 21 E CA -0.166 56.241 56.400 0.011 0.000 1.037 21 E CB 0.354 30.067 29.700 0.022 0.000 1.041 21 E HN 0.518 nan 8.360 nan 0.000 0.480 22 c N 0.981 119.579 118.600 -0.004 0.000 2.452 22 c HA 0.343 4.914 4.570 0.001 0.000 0.379 22 c C 1.683 175.763 174.090 -0.016 0.000 1.275 22 c CA -0.450 55.868 56.329 -0.018 0.000 2.056 22 c CB 0.519 43.010 42.510 -0.032 0.000 2.506 22 c HN 0.411 nan 8.230 nan 0.000 0.560 23 R N 0.257 120.746 120.500 -0.019 0.000 2.225 23 R HA 0.086 4.427 4.340 0.001 0.000 0.194 23 R C 0.306 176.599 176.300 -0.013 0.000 0.949 23 R CA -0.020 56.072 56.100 -0.012 0.000 1.088 23 R CB 0.152 30.446 30.300 -0.010 0.000 1.106 23 R HN 0.740 nan 8.270 nan 0.000 0.566 24 E N 2.033 122.220 120.200 -0.022 0.000 2.452 24 E HA 0.005 4.356 4.350 0.001 0.000 0.261 24 E C -0.328 176.267 176.600 -0.008 0.000 0.987 24 E CA 0.598 56.986 56.400 -0.020 0.000 0.926 24 E CB 0.709 30.388 29.700 -0.035 0.000 0.934 24 E HN 0.060 nan 8.360 nan 0.000 0.452 25 R N 2.285 122.787 120.500 0.003 0.000 2.732 25 R HA 0.467 4.808 4.340 0.001 0.000 0.278 25 R C -0.340 175.978 176.300 0.030 0.000 0.976 25 R CA -0.844 55.268 56.100 0.019 0.000 0.963 25 R CB 1.198 31.511 30.300 0.022 0.000 1.150 25 R HN 0.356 nan 8.270 nan 0.000 0.478 26 L N 0.822 122.077 121.223 0.053 0.000 2.357 26 L HA 0.349 4.690 4.340 0.001 0.000 0.273 26 L C 0.059 176.966 176.870 0.060 0.000 1.080 26 L CA -0.377 54.504 54.840 0.068 0.000 0.803 26 L CB 1.768 43.892 42.059 0.108 0.000 1.174 26 L HN 0.556 nan 8.230 nan 0.000 0.443 27 T N 2.235 116.821 114.554 0.054 0.000 2.738 27 T HA 0.357 4.708 4.350 0.001 0.000 0.298 27 T C -0.102 174.623 174.700 0.042 0.000 0.962 27 T CA -0.622 61.502 62.100 0.040 0.000 0.972 27 T CB 0.412 69.297 68.868 0.029 0.000 0.928 27 T HN 0.519 nan 8.240 nan 0.000 0.474 28 R N 3.230 123.750 120.500 0.032 0.000 2.536 28 R HA 0.711 5.052 4.340 0.001 0.000 0.279 28 R C -2.535 173.764 176.300 -0.001 0.000 1.001 28 R CA -1.735 54.375 56.100 0.017 0.000 1.027 28 R CB -0.148 30.155 30.300 0.005 0.000 1.096 28 R HN 0.260 nan 8.270 nan 0.000 0.502 29 P HA 0.124 nan 4.420 nan 0.000 0.278 29 P C -0.729 176.571 177.300 0.000 0.000 1.238 29 P CA -0.613 62.473 63.100 -0.024 0.000 0.794 29 P CB 1.146 32.823 31.700 -0.038 0.000 0.955 30 V N 3.750 123.672 119.914 0.013 0.000 2.498 30 V HA 0.209 4.330 4.120 0.001 0.000 0.279 30 V C 2.070 178.175 176.094 0.018 0.000 1.048 30 V CA -0.202 62.130 62.300 0.054 0.000 0.967 30 V CB 0.945 32.843 31.823 0.126 0.000 0.988 30 V HN 0.645 nan 8.190 nan 0.000 0.473 31 R N 2.997 123.476 120.500 -0.035 0.000 2.080 31 R HA 0.061 4.401 4.340 0.001 0.000 0.222 31 R C -0.253 175.906 176.300 -0.237 0.000 1.107 31 R CA 0.860 56.810 56.100 -0.250 0.000 0.980 31 R CB 0.164 30.104 30.300 -0.600 0.000 0.879 31 R HN 0.639 nan 8.270 nan 0.000 0.439 32 Y N -0.622 119.834 120.300 0.260 0.000 2.446 32 Y HA 0.467 5.018 4.550 0.001 0.000 0.338 32 Y C -0.544 175.519 175.900 0.271 0.000 1.055 32 Y CA -1.048 57.236 58.100 0.307 0.000 1.101 32 Y CB 2.120 40.831 38.460 0.418 0.000 1.221 32 Y HN -0.314 nan 8.280 nan 0.000 0.460 33 V N 3.599 123.770 119.914 0.429 0.000 2.487 33 V HA 0.459 4.580 4.120 0.001 0.000 0.298 33 V C -0.849 175.417 176.094 0.287 0.000 1.028 33 V CA -0.933 61.553 62.300 0.310 0.000 0.860 33 V CB 1.821 33.788 31.823 0.241 0.000 0.991 33 V HN 0.528 nan 8.190 nan 0.000 0.427 34 V N 5.788 125.844 119.914 0.237 0.000 2.370 34 V HA 0.435 4.556 4.120 0.001 0.000 0.283 34 V C 0.004 176.183 176.094 0.143 0.000 1.023 34 V CA -0.592 61.812 62.300 0.173 0.000 0.857 34 V CB 1.782 33.726 31.823 0.201 0.000 0.985 34 V HN 0.595 nan 8.190 nan 0.000 0.443 35 V N 4.215 124.223 119.914 0.157 0.000 2.509 35 V HA 0.550 4.671 4.120 0.001 0.000 0.284 35 V C 0.365 176.535 176.094 0.127 0.000 1.047 35 V CA 0.215 62.606 62.300 0.152 0.000 0.952 35 V CB 1.786 33.668 31.823 0.098 0.000 0.988 35 V HN 0.918 nan 8.190 nan 0.000 0.469 36 S N 2.011 117.796 115.700 0.141 0.000 2.671 36 S HA 0.777 5.248 4.470 0.001 0.000 0.299 36 S C -1.208 173.521 174.600 0.214 0.000 1.116 36 S CA -0.605 57.695 58.200 0.167 0.000 0.912 36 S CB 1.350 64.616 63.200 0.110 0.000 1.130 36 S HN 1.056 nan 8.310 nan 0.000 0.501 37 H N -1.044 118.158 119.070 0.220 0.000 2.821 37 H HA 0.485 5.042 4.556 0.001 0.000 0.373 37 H C 0.824 176.277 175.328 0.209 0.000 1.165 37 H CA -0.170 56.022 56.048 0.240 0.000 1.154 37 H CB 0.148 30.129 29.762 0.365 0.000 1.765 37 H HN 0.499 nan 8.280 nan 0.000 0.549 38 T N -1.259 113.475 114.554 0.299 0.000 2.962 38 T HA 0.106 4.456 4.350 0.001 0.000 0.270 38 T C 1.617 176.424 174.700 0.178 0.000 1.088 38 T CA 1.337 63.580 62.100 0.238 0.000 1.127 38 T CB -0.623 68.321 68.868 0.126 0.000 0.883 38 T HN 1.493 nan 8.240 nan 0.000 0.493 39 A N 0.288 123.042 122.820 -0.109 0.000 3.661 39 A HA -0.054 4.267 4.320 0.001 0.000 0.269 39 A C 1.222 178.702 177.584 -0.175 0.000 1.056 39 A CA 1.484 53.354 52.037 -0.278 0.000 1.159 39 A CB -2.334 16.706 19.000 0.067 0.000 1.105 39 A HN 1.192 nan 8.150 nan 0.000 0.907 40 G N -0.616 108.118 108.800 -0.110 0.000 2.574 40 G HA2 0.595 4.556 3.960 0.001 0.000 0.248 40 G HA3 0.595 4.556 3.960 0.001 0.000 0.248 40 G C 0.407 175.202 174.900 -0.175 0.000 1.422 40 G CA 0.609 45.645 45.100 -0.108 0.000 1.051 40 G HN 1.563 nan 8.290 nan 0.000 0.560 41 S N -1.062 114.533 115.700 -0.176 0.000 2.617 41 S HA 0.479 4.949 4.470 0.001 0.000 0.269 41 S C 0.007 174.475 174.600 -0.220 0.000 1.292 41 S CA -0.514 57.518 58.200 -0.280 0.000 1.010 41 S CB 1.054 64.094 63.200 -0.268 0.000 0.944 41 S HN 0.916 nan 8.310 nan 0.000 0.536 42 H N -1.751 117.254 119.070 -0.109 0.000 2.523 42 H HA 0.799 5.356 4.556 0.001 0.000 0.317 42 H C 0.094 175.397 175.328 -0.042 0.000 1.511 42 H CA -1.070 54.941 56.048 -0.062 0.000 1.499 42 H CB 0.071 29.802 29.762 -0.050 0.000 1.742 42 H HN 1.056 nan 8.280 nan 0.000 0.750 43 c N -0.400 118.335 118.600 0.225 0.000 3.199 43 c HA 0.365 4.935 4.570 0.001 0.000 0.392 43 c C -1.055 173.095 174.090 0.100 0.000 1.050 43 c CA -0.612 55.782 56.329 0.108 0.000 1.222 43 c CB 1.182 43.698 42.510 0.010 0.000 1.595 43 c HN 1.080 nan 8.230 nan 0.000 0.560 44 D N 0.838 121.286 120.400 0.081 0.000 2.599 44 D HA 0.310 4.951 4.640 0.001 0.000 0.249 44 D C 0.194 176.525 176.300 0.052 0.000 1.313 44 D CA 0.337 54.374 54.000 0.061 0.000 0.815 44 D CB 0.434 41.263 40.800 0.048 0.000 1.077 44 D HN 1.102 nan 8.370 nan 0.000 0.492 45 T N -4.168 110.418 114.554 0.054 0.000 2.900 45 T HA 0.471 4.822 4.350 0.001 0.000 0.303 45 T C -2.535 172.209 174.700 0.073 0.000 1.142 45 T CA -1.701 60.432 62.100 0.055 0.000 1.007 45 T CB 2.487 71.381 68.868 0.043 0.000 1.156 45 T HN -0.425 nan 8.240 nan 0.000 0.490 46 P HA 0.029 nan 4.420 nan 0.000 0.221 46 P C 1.324 178.695 177.300 0.119 0.000 1.145 46 P CA 1.231 64.414 63.100 0.139 0.000 0.795 46 P CB -0.098 31.668 31.700 0.111 0.000 0.775 47 A N -0.182 122.681 122.820 0.072 0.000 1.861 47 A HA -0.094 4.226 4.320 0.001 0.000 0.212 47 A C 2.355 179.955 177.584 0.027 0.000 1.199 47 A CA 1.783 53.852 52.037 0.054 0.000 0.613 47 A CB -1.357 17.668 19.000 0.042 0.000 0.846 47 A HN 0.288 nan 8.150 nan 0.000 0.446 48 S N -0.614 115.094 115.700 0.013 0.000 2.383 48 S HA -0.183 4.288 4.470 0.001 0.000 0.227 48 S C 1.913 176.474 174.600 -0.065 0.000 1.026 48 S CA 1.412 59.604 58.200 -0.014 0.000 0.981 48 S CB -1.217 61.982 63.200 -0.002 0.000 0.818 48 S HN 0.543 nan 8.310 nan 0.000 0.472 49 c N 2.132 120.685 118.600 -0.078 0.000 2.457 49 c HA 0.303 4.873 4.570 0.001 0.000 0.278 49 c C 3.292 177.076 174.090 -0.510 0.000 1.309 49 c CA 0.378 56.554 56.329 -0.254 0.000 1.735 49 c CB -1.672 40.733 42.510 -0.175 0.000 1.992 49 c HN 0.750 nan 8.230 nan 0.000 0.493 50 A N -0.054 122.613 122.820 -0.255 0.000 2.019 50 A HA -0.232 4.089 4.320 0.001 0.000 0.219 50 A C 2.047 179.591 177.584 -0.067 0.000 1.164 50 A CA 2.020 53.980 52.037 -0.128 0.000 0.644 50 A CB -0.499 18.610 19.000 0.181 0.000 0.805 50 A HN 0.636 nan 8.150 nan 0.000 0.449 51 Q N -0.845 118.910 119.800 -0.074 0.000 2.033 51 Q HA -0.125 4.216 4.340 0.001 0.000 0.196 51 Q C 2.255 178.208 176.000 -0.079 0.000 0.970 51 Q CA 1.574 57.356 55.803 -0.035 0.000 0.828 51 Q CB -0.284 28.439 28.738 -0.024 0.000 0.895 51 Q HN 0.547 nan 8.270 nan 0.000 0.440 52 Q N -0.089 119.622 119.800 -0.148 0.000 2.077 52 Q HA -0.175 4.166 4.340 0.001 0.000 0.206 52 Q C 2.027 177.895 176.000 -0.219 0.000 0.989 52 Q CA 1.829 57.532 55.803 -0.167 0.000 0.853 52 Q CB -0.701 27.925 28.738 -0.187 0.000 0.907 52 Q HN 0.518 nan 8.270 nan 0.000 0.418 53 A N 1.015 123.590 122.820 -0.408 0.000 1.948 53 A HA -0.270 4.050 4.320 0.001 0.000 0.220 53 A C 2.046 179.462 177.584 -0.281 0.000 1.177 53 A CA 1.897 53.578 52.037 -0.593 0.000 0.636 53 A CB -0.510 17.734 19.000 -1.261 0.000 0.815 53 A HN 0.522 nan 8.150 nan 0.000 0.449 54 Q N -0.336 119.473 119.800 0.014 0.000 2.079 54 Q HA -0.154 4.187 4.340 0.001 0.000 0.200 54 Q C 1.829 177.892 176.000 0.106 0.000 0.974 54 Q CA 1.192 57.127 55.803 0.221 0.000 0.840 54 Q CB -0.349 28.521 28.738 0.220 0.000 0.898 54 Q HN 0.621 nan 8.270 nan 0.000 0.430 55 N N 0.925 119.646 118.700 0.035 0.000 2.011 55 N HA -0.175 4.566 4.740 0.001 0.000 0.199 55 N C 2.029 177.576 175.510 0.062 0.000 1.047 55 N CA 1.642 54.712 53.050 0.033 0.000 0.863 55 N CB -0.893 37.590 38.487 -0.007 0.000 1.056 55 N HN 0.054 nan 8.380 nan 0.000 0.427 56 V N 1.624 121.544 119.914 0.011 0.000 2.278 56 V HA -0.285 3.836 4.120 0.001 0.000 0.251 56 V C 2.595 178.625 176.094 -0.106 0.000 1.062 56 V CA 1.910 64.195 62.300 -0.025 0.000 1.038 56 V CB -0.727 31.043 31.823 -0.088 0.000 0.646 56 V HN 0.417 nan 8.190 nan 0.000 0.447 57 Q N -0.438 119.353 119.800 -0.014 0.000 2.030 57 Q HA -0.247 4.094 4.340 0.001 0.000 0.204 57 Q C 2.588 178.659 176.000 0.117 0.000 0.986 57 Q CA 2.205 58.057 55.803 0.082 0.000 0.843 57 Q CB -0.303 28.607 28.738 0.287 0.000 0.904 57 Q HN 0.628 nan 8.270 nan 0.000 0.420 58 S N -0.432 115.349 115.700 0.134 0.000 2.368 58 S HA -0.243 4.227 4.470 0.001 0.000 0.226 58 S C 1.819 176.527 174.600 0.179 0.000 1.044 58 S CA 1.704 59.985 58.200 0.135 0.000 1.062 58 S CB -0.653 62.614 63.200 0.112 0.000 0.931 58 S HN 0.602 nan 8.310 nan 0.000 0.440 59 Y N 1.934 122.265 120.300 0.051 0.000 2.097 59 Y HA -0.175 4.375 4.550 0.000 0.000 0.282 59 Y C 2.213 178.167 175.900 0.090 0.000 1.152 59 Y CA 2.237 60.378 58.100 0.069 0.000 1.136 59 Y CB -1.315 37.206 38.460 0.101 0.000 0.975 59 Y HN 0.576 nan 8.280 nan 0.000 0.498 60 H N -1.752 117.160 119.070 -0.264 0.000 2.457 60 H HA -0.062 4.495 4.556 0.001 0.000 0.294 60 H C 2.079 177.290 175.328 -0.195 0.000 1.064 60 H CA 1.111 56.908 56.048 -0.420 0.000 1.330 60 H CB 0.326 30.037 29.762 -0.085 0.000 1.395 60 H HN 0.284 nan 8.280 nan 0.000 0.541 61 V N 0.050 120.026 119.914 0.104 0.000 2.521 61 V HA -0.061 4.059 4.120 0.001 0.000 0.239 61 V C 2.247 178.372 176.094 0.052 0.000 1.053 61 V CA 0.933 63.299 62.300 0.109 0.000 1.073 61 V CB -0.163 31.736 31.823 0.127 0.000 0.746 61 V HN 0.128 nan 8.190 nan 0.000 0.476 62 R N 0.673 121.207 120.500 0.057 0.000 2.055 62 R HA -0.009 4.332 4.340 0.001 0.000 0.228 62 R C 2.167 178.484 176.300 0.029 0.000 1.143 62 R CA 2.004 58.133 56.100 0.049 0.000 0.945 62 R CB -0.305 30.034 30.300 0.066 0.000 0.841 62 R HN 0.608 nan 8.270 nan 0.000 0.429 63 N N -0.363 118.367 118.700 0.050 0.000 2.300 63 N HA -0.043 4.697 4.740 0.001 0.000 0.179 63 N C 1.282 176.742 175.510 -0.083 0.000 1.016 63 N CA 0.733 53.810 53.050 0.045 0.000 0.876 63 N CB 0.216 38.839 38.487 0.226 0.000 0.979 63 N HN 0.128 nan 8.380 nan 0.000 0.432 64 L N -0.761 120.314 121.223 -0.245 0.000 2.590 64 L HA 0.285 4.626 4.340 0.001 0.000 0.227 64 L C 0.935 177.623 176.870 -0.304 0.000 1.099 64 L CA -0.082 54.482 54.840 -0.460 0.000 0.872 64 L CB 0.225 41.635 42.059 -1.081 0.000 1.088 64 L HN 0.144 nan 8.230 nan 0.000 0.479 65 G N -0.211 108.514 108.800 -0.125 0.000 2.246 65 G HA2 -0.245 3.715 3.960 0.001 0.000 0.273 65 G HA3 -0.245 3.715 3.960 0.001 0.000 0.273 65 G C -0.281 174.730 174.900 0.185 0.000 1.055 65 G CA -0.266 44.850 45.100 0.027 0.000 0.851 65 G HN 0.129 nan 8.290 nan 0.000 0.500 66 W N -1.120 120.166 121.300 -0.023 0.000 2.253 66 W HA 0.536 5.196 4.660 0.000 0.000 0.348 66 W C 1.967 178.486 176.519 -0.001 0.000 1.229 66 W CA -1.021 56.310 57.345 -0.024 0.000 1.335 66 W CB 0.094 29.528 29.460 -0.043 0.000 1.165 66 W HN 0.543 nan 8.180 nan 0.000 0.631 67 c N -1.300 117.421 118.600 0.203 0.000 2.448 67 c HA 0.062 4.633 4.570 0.001 0.000 0.280 67 c C 0.330 174.483 174.090 0.104 0.000 1.398 67 c CA 0.783 57.172 56.329 0.101 0.000 1.774 67 c CB -0.994 41.532 42.510 0.026 0.000 1.888 67 c HN 0.581 nan 8.230 nan 0.000 0.519 68 D N -1.928 118.562 120.400 0.151 0.000 2.725 68 D HA 0.248 4.889 4.640 0.001 0.000 0.292 68 D C -0.972 175.471 176.300 0.239 0.000 1.288 68 D CA -0.420 53.672 54.000 0.153 0.000 0.784 68 D CB 1.436 42.288 40.800 0.086 0.000 1.308 68 D HN 0.020 nan 8.370 nan 0.000 0.429 69 V N 1.321 121.368 119.914 0.221 0.000 2.814 69 V HA 0.341 4.462 4.120 0.001 0.000 0.307 69 V C 1.665 177.897 176.094 0.230 0.000 1.089 69 V CA 1.559 63.985 62.300 0.210 0.000 1.212 69 V CB 1.092 32.977 31.823 0.104 0.000 0.912 69 V HN 0.720 nan 8.190 nan 0.000 0.497 70 G N 5.129 114.173 108.800 0.406 0.000 2.443 70 G HA2 -0.121 3.840 3.960 0.001 0.000 0.219 70 G HA3 -0.121 3.840 3.960 0.001 0.000 0.219 70 G C 0.254 175.059 174.900 -0.159 0.000 1.131 70 G CA 0.510 45.661 45.100 0.084 0.000 0.775 70 G HN 0.700 nan 8.290 nan 0.000 0.547 71 Y N -0.291 120.105 120.300 0.160 0.000 2.403 71 Y HA 0.353 4.903 4.550 0.001 0.000 0.323 71 Y C 1.393 177.225 175.900 -0.113 0.000 1.226 71 Y CA -1.151 56.954 58.100 0.008 0.000 1.235 71 Y CB 0.772 39.232 38.460 -0.001 0.000 1.248 71 Y HN -0.168 nan 8.280 nan 0.000 0.489 72 N N 0.643 119.307 118.700 -0.061 0.000 2.300 72 N HA -0.004 4.737 4.740 0.001 0.000 0.179 72 N C -0.904 174.113 175.510 -0.821 0.000 1.016 72 N CA 1.193 53.999 53.050 -0.407 0.000 0.876 72 N CB 0.179 38.476 38.487 -0.317 0.000 0.979 72 N HN 0.401 nan 8.380 nan 0.000 0.432 73 F N 0.133 120.024 119.950 -0.099 0.000 2.628 73 F HA 0.398 4.926 4.527 0.002 0.000 0.309 73 F C -0.742 174.973 175.800 -0.142 0.000 1.108 73 F CA -0.846 57.060 58.000 -0.157 0.000 0.971 73 F CB 1.537 40.368 39.000 -0.282 0.000 1.279 73 F HN -0.312 nan 8.300 nan 0.000 0.441 74 L N 4.506 125.754 121.223 0.041 0.000 2.329 74 L HA 0.556 4.897 4.340 0.001 0.000 0.279 74 L C -0.436 176.381 176.870 -0.089 0.000 1.014 74 L CA -0.665 54.122 54.840 -0.088 0.000 0.814 74 L CB 1.704 43.675 42.059 -0.147 0.000 1.257 74 L HN 0.418 nan 8.230 nan 0.000 0.424 75 I N 1.828 122.255 120.570 -0.240 0.000 2.412 75 I HA 0.527 4.698 4.170 0.001 0.000 0.296 75 I C 0.678 176.700 176.117 -0.159 0.000 0.987 75 I CA -0.377 60.727 61.300 -0.326 0.000 1.180 75 I CB 1.514 38.965 38.000 -0.915 0.000 1.340 75 I HN 0.555 nan 8.210 nan 0.000 0.455 76 G N 3.485 112.273 108.800 -0.019 0.000 2.432 76 G HA2 0.423 4.384 3.960 0.001 0.000 0.331 76 G HA3 0.423 4.384 3.960 0.001 0.000 0.331 76 G C 0.259 175.193 174.900 0.057 0.000 1.170 76 G CA -0.341 44.789 45.100 0.050 0.000 0.943 76 G HN 0.697 nan 8.290 nan 0.000 0.483 77 E N 0.224 120.483 120.200 0.099 0.000 2.478 77 E HA -0.098 4.252 4.350 0.001 0.000 0.198 77 E C 1.364 178.004 176.600 0.066 0.000 1.046 77 E CA 0.688 57.145 56.400 0.094 0.000 0.870 77 E CB 0.303 30.062 29.700 0.099 0.000 0.818 77 E HN 0.678 nan 8.360 nan 0.000 0.527 78 D N 0.006 120.450 120.400 0.074 0.000 2.263 78 D HA -0.117 4.523 4.640 0.001 0.000 0.208 78 D C 1.389 177.719 176.300 0.050 0.000 0.971 78 D CA 1.101 55.143 54.000 0.070 0.000 0.867 78 D CB -0.305 40.557 40.800 0.104 0.000 0.929 78 D HN 0.203 nan 8.370 nan 0.000 0.492 79 G N -0.516 108.307 108.800 0.038 0.000 2.134 79 G HA2 -0.195 3.766 3.960 0.001 0.000 0.209 79 G HA3 -0.195 3.766 3.960 0.001 0.000 0.209 79 G C -0.056 174.828 174.900 -0.027 0.000 0.993 79 G CA 0.199 45.303 45.100 0.006 0.000 0.669 79 G HN 0.404 nan 8.290 nan 0.000 0.519 80 L N -0.325 120.884 121.223 -0.023 0.000 2.313 80 L HA 0.811 5.152 4.340 0.001 0.000 0.268 80 L C 0.201 176.968 176.870 -0.172 0.000 1.010 80 L CA -1.482 53.286 54.840 -0.120 0.000 0.814 80 L CB 2.135 44.084 42.059 -0.183 0.000 1.304 80 L HN -0.098 nan 8.230 nan 0.000 0.441 81 V N 0.912 120.654 119.914 -0.287 0.000 2.378 81 V HA 0.310 4.431 4.120 0.001 0.000 0.288 81 V C -0.934 174.953 176.094 -0.345 0.000 1.016 81 V CA -0.553 61.611 62.300 -0.228 0.000 0.840 81 V CB 1.160 32.860 31.823 -0.205 0.000 0.994 81 V HN 0.372 nan 8.190 nan 0.000 0.431 82 Y N 2.386 122.624 120.300 -0.103 0.000 2.336 82 Y HA 0.276 4.827 4.550 0.001 0.000 0.335 82 Y C 0.851 176.759 175.900 0.013 0.000 1.046 82 Y CA -0.215 57.798 58.100 -0.145 0.000 1.198 82 Y CB 0.820 38.970 38.460 -0.517 0.000 1.182 82 Y HN 0.620 nan 8.280 nan 0.000 0.502 83 E N 2.757 123.128 120.200 0.286 0.000 2.299 83 E HA 0.197 4.548 4.350 0.001 0.000 0.272 83 E C 0.318 177.049 176.600 0.219 0.000 1.043 83 E CA -0.053 56.490 56.400 0.238 0.000 0.895 83 E CB 0.519 30.368 29.700 0.247 0.000 1.011 83 E HN 0.951 nan 8.360 nan 0.000 0.432 84 G N 4.090 112.823 108.800 -0.112 0.000 3.286 84 G HA2 -0.011 3.950 3.960 0.001 0.000 0.173 84 G HA3 -0.011 3.950 3.960 0.001 0.000 0.173 84 G C 0.748 175.575 174.900 -0.122 0.000 1.704 84 G CA -0.327 44.760 45.100 -0.023 0.000 1.041 84 G HN 0.582 nan 8.290 nan 0.000 0.561 85 R N 0.421 120.811 120.500 -0.183 0.000 2.237 85 R HA 0.161 4.502 4.340 0.001 0.000 0.219 85 R C 1.443 177.567 176.300 -0.293 0.000 1.080 85 R CA 0.712 56.712 56.100 -0.167 0.000 0.995 85 R CB -0.575 29.659 30.300 -0.110 0.000 0.875 85 R HN 0.824 nan 8.270 nan 0.000 0.462 86 G N 0.149 108.537 108.800 -0.686 0.000 2.681 86 G HA2 -0.292 3.669 3.960 0.001 0.000 0.220 86 G HA3 -0.292 3.669 3.960 0.001 0.000 0.220 86 G C 0.044 174.666 174.900 -0.463 0.000 1.353 86 G CA -0.087 44.482 45.100 -0.886 0.000 0.872 86 G HN 0.421 nan 8.290 nan 0.000 0.557 87 W N 0.177 121.503 121.300 0.043 0.000 2.595 87 W HA 0.119 4.780 4.660 0.002 0.000 0.257 87 W C 2.266 178.826 176.519 0.068 0.000 1.267 87 W CA 0.581 58.019 57.345 0.155 0.000 1.300 87 W CB 0.080 29.651 29.460 0.186 0.000 1.120 87 W HN 0.421 nan 8.180 nan 0.000 0.618 88 N N -0.834 118.001 118.700 0.226 0.000 2.257 88 N HA 0.073 4.814 4.740 0.001 0.000 0.200 88 N C 0.027 175.586 175.510 0.082 0.000 1.163 88 N CA 0.435 53.574 53.050 0.149 0.000 0.891 88 N CB 0.595 39.156 38.487 0.123 0.000 1.067 88 N HN -0.125 nan 8.380 nan 0.000 0.497 89 I N 1.944 122.541 120.570 0.045 0.000 2.331 89 I HA 0.163 4.334 4.170 0.001 0.000 0.292 89 I C 0.825 176.952 176.117 0.017 0.000 0.998 89 I CA -0.982 60.326 61.300 0.013 0.000 1.267 89 I CB 1.046 39.035 38.000 -0.019 0.000 1.386 89 I HN -0.124 nan 8.210 nan 0.000 0.476 90 K N 4.190 124.599 120.400 0.015 0.000 2.511 90 K HA 0.186 4.507 4.320 0.001 0.000 0.280 90 K C 0.416 177.010 176.600 -0.011 0.000 1.008 90 K CA 0.170 56.467 56.287 0.016 0.000 1.050 90 K CB 0.496 32.988 32.500 -0.013 0.000 0.889 90 K HN 0.891 nan 8.250 nan 0.000 0.484 91 G N 1.673 110.501 108.800 0.046 0.000 2.511 91 G HA2 0.595 4.556 3.960 0.001 0.000 0.316 91 G HA3 0.595 4.556 3.960 0.001 0.000 0.316 91 G C -1.241 173.611 174.900 -0.080 0.000 1.210 91 G CA -0.666 44.465 45.100 0.050 0.000 0.969 91 G HN 0.708 nan 8.290 nan 0.000 0.492 92 A N 0.366 123.074 122.820 -0.186 0.000 2.536 92 A HA 0.614 4.935 4.320 0.001 0.000 0.329 92 A C 0.202 177.643 177.584 -0.238 0.000 1.321 92 A CA -0.471 51.294 52.037 -0.453 0.000 0.804 92 A CB -0.093 18.223 19.000 -1.140 0.000 1.126 92 A HN 1.023 nan 8.150 nan 0.000 0.480 93 H N -0.580 118.409 119.070 -0.135 0.000 3.950 93 H HA 0.407 4.964 4.556 0.001 0.000 0.262 93 H C 0.271 175.571 175.328 -0.045 0.000 1.115 93 H CA 0.730 56.736 56.048 -0.069 0.000 1.171 93 H CB 0.471 30.229 29.762 -0.007 0.000 1.477 93 H HN 0.783 nan 8.280 nan 0.000 0.729 94 A N 1.160 123.787 122.820 -0.322 0.000 2.538 94 A HA 0.584 4.904 4.320 0.001 0.000 0.276 94 A C 1.020 178.635 177.584 0.052 0.000 0.908 94 A CA 0.415 52.404 52.037 -0.080 0.000 1.042 94 A CB -0.037 18.901 19.000 -0.103 0.000 1.218 94 A HN 0.916 nan 8.150 nan 0.000 0.517 95 G N 0.676 109.481 108.800 0.008 0.000 2.860 95 G HA2 -0.150 3.811 3.960 0.001 0.000 0.553 95 G HA3 -0.150 3.811 3.960 0.001 0.000 0.553 95 G C -1.352 173.548 174.900 -0.000 0.000 1.439 95 G CA -0.161 44.960 45.100 0.035 0.000 0.879 95 G HN 0.223 nan 8.290 nan 0.000 0.545 96 P HA 0.008 nan 4.420 nan 0.000 0.230 96 P C 1.412 178.668 177.300 -0.073 0.000 1.158 96 P CA 1.850 64.922 63.100 -0.048 0.000 0.769 96 P CB 0.077 31.755 31.700 -0.038 0.000 0.807 97 T N -2.380 112.129 114.554 -0.075 0.000 3.010 97 T HA 0.021 4.372 4.350 0.001 0.000 0.252 97 T C 1.166 175.626 174.700 -0.400 0.000 1.047 97 T CA 0.804 62.753 62.100 -0.252 0.000 1.140 97 T CB -0.405 68.275 68.868 -0.313 0.000 0.885 97 T HN 0.162 nan 8.240 nan 0.000 0.464 98 W N 1.698 122.953 121.300 -0.076 0.000 2.762 98 W HA 0.331 4.991 4.660 0.001 0.000 0.265 98 W C 2.013 178.484 176.519 -0.080 0.000 1.263 98 W CA -0.542 56.762 57.345 -0.069 0.000 1.411 98 W CB -0.401 29.017 29.460 -0.069 0.000 1.065 98 W HN 0.235 nan 8.180 nan 0.000 0.609 99 N N 0.968 119.671 118.700 0.005 0.000 2.104 99 N HA -0.167 4.574 4.740 0.001 0.000 0.190 99 N C -1.111 174.411 175.510 0.020 0.000 1.024 99 N CA 1.408 54.399 53.050 -0.097 0.000 0.853 99 N CB -1.064 37.314 38.487 -0.182 0.000 1.008 99 N HN 0.004 nan 8.380 nan 0.000 0.424 100 P HA 0.017 nan 4.420 nan 0.000 0.249 100 P C 0.519 177.861 177.300 0.070 0.000 1.229 100 P CA 0.919 64.032 63.100 0.022 0.000 0.788 100 P CB -0.197 31.491 31.700 -0.019 0.000 1.072 101 I N -3.678 116.966 120.570 0.124 0.000 3.994 101 I HA 0.363 4.534 4.170 0.001 0.000 0.323 101 I C -0.235 176.101 176.117 0.365 0.000 1.501 101 I CA -0.562 60.861 61.300 0.204 0.000 1.112 101 I CB 0.409 38.511 38.000 0.170 0.000 1.254 101 I HN -0.191 nan 8.210 nan 0.000 0.495 102 S N 0.418 116.333 115.700 0.358 0.000 2.671 102 S HA 0.702 5.173 4.470 0.001 0.000 0.277 102 S C -1.117 173.717 174.600 0.390 0.000 1.165 102 S CA -0.764 57.701 58.200 0.441 0.000 0.822 102 S CB 2.466 66.010 63.200 0.573 0.000 1.150 102 S HN 0.087 nan 8.310 nan 0.000 0.479 103 I N 1.364 122.139 120.570 0.341 0.000 2.406 103 I HA 0.532 4.702 4.170 0.001 0.000 0.290 103 I C 0.478 176.620 176.117 0.042 0.000 0.999 103 I CA -0.272 61.167 61.300 0.232 0.000 1.124 103 I CB 1.163 39.344 38.000 0.302 0.000 1.289 103 I HN 1.035 nan 8.210 nan 0.000 0.441 104 G N 7.547 116.141 108.800 -0.344 0.000 2.415 104 G HA2 0.628 4.588 3.960 0.001 0.000 0.317 104 G HA3 0.628 4.588 3.960 0.001 0.000 0.317 104 G C -0.473 174.335 174.900 -0.153 0.000 1.152 104 G CA -0.382 44.287 45.100 -0.718 0.000 0.956 104 G HN 0.602 nan 8.290 nan 0.000 0.458 105 I N 0.403 120.969 120.570 -0.006 0.000 2.362 105 I HA 0.736 4.906 4.170 0.001 0.000 0.289 105 I C -0.334 175.802 176.117 0.031 0.000 0.994 105 I CA -0.701 60.632 61.300 0.056 0.000 1.158 105 I CB 2.361 40.425 38.000 0.106 0.000 1.315 105 I HN 0.257 nan 8.210 nan 0.000 0.451 106 S N 6.285 121.895 115.700 -0.150 0.000 2.498 106 S HA 0.589 5.060 4.470 0.001 0.000 0.317 106 S C -0.811 173.751 174.600 -0.065 0.000 1.090 106 S CA -0.517 57.523 58.200 -0.268 0.000 1.089 106 S CB 0.499 62.968 63.200 -1.218 0.000 0.997 106 S HN 0.519 nan 8.310 nan 0.000 0.470 107 F N 4.571 124.488 119.950 -0.055 0.000 2.424 107 F HA 0.336 4.864 4.527 0.001 0.000 0.356 107 F C 0.880 176.772 175.800 0.154 0.000 1.110 107 F CA -0.635 57.382 58.000 0.029 0.000 1.161 107 F CB 0.861 39.826 39.000 -0.059 0.000 1.115 107 F HN 0.358 nan 8.300 nan 0.000 0.507 108 M N 4.274 124.001 119.600 0.211 0.000 2.292 108 M HA 0.401 4.881 4.480 0.001 0.000 0.342 108 M C 0.564 177.012 176.300 0.247 0.000 1.538 108 M CA 0.410 55.799 55.300 0.149 0.000 1.163 108 M CB -0.236 32.367 32.600 0.005 0.000 1.823 108 M HN 0.859 nan 8.290 nan 0.000 0.462 109 G N 2.403 111.265 108.800 0.104 0.000 2.340 109 G HA2 -0.056 3.905 3.960 0.001 0.000 0.282 109 G HA3 -0.056 3.905 3.960 0.001 0.000 0.282 109 G C -1.998 172.629 174.900 -0.456 0.000 1.312 109 G CA -0.953 44.049 45.100 -0.163 0.000 0.942 109 G HN 0.618 nan 8.290 nan 0.000 0.495 110 N N -0.287 117.992 118.700 -0.703 0.000 2.448 110 N HA 0.503 5.244 4.740 0.001 0.000 0.279 110 N C -1.221 173.935 175.510 -0.590 0.000 1.025 110 N CA -0.430 52.215 53.050 -0.674 0.000 0.898 110 N CB 1.389 39.642 38.487 -0.389 0.000 1.303 110 N HN 0.470 nan 8.380 nan 0.000 0.495 111 Y N 2.889 123.234 120.300 0.076 0.000 2.736 111 Y HA 0.255 4.806 4.550 0.001 0.000 0.293 111 Y C 1.659 177.638 175.900 0.131 0.000 1.062 111 Y CA -0.450 57.730 58.100 0.134 0.000 1.247 111 Y CB 0.455 38.996 38.460 0.134 0.000 1.200 111 Y HN 0.435 nan 8.280 nan 0.000 0.552 112 M N 0.844 120.550 119.600 0.176 0.000 2.077 112 M HA -0.146 4.335 4.480 0.001 0.000 0.261 112 M C 0.636 176.983 176.300 0.079 0.000 1.070 112 M CA 1.760 57.135 55.300 0.124 0.000 1.125 112 M CB -0.703 31.947 32.600 0.083 0.000 1.339 112 M HN 0.556 nan 8.290 nan 0.000 0.409 113 N N -0.173 118.559 118.700 0.054 0.000 2.451 113 N HA 0.200 4.941 4.740 0.001 0.000 0.271 113 N C -0.295 175.239 175.510 0.040 0.000 1.410 113 N CA -0.479 52.595 53.050 0.039 0.000 0.884 113 N CB 0.389 38.888 38.487 0.020 0.000 1.332 113 N HN 0.289 nan 8.380 nan 0.000 0.498 114 R N -1.102 119.438 120.500 0.067 0.000 2.799 114 R HA 0.744 5.085 4.340 0.001 0.000 0.270 114 R C -1.371 175.043 176.300 0.190 0.000 1.010 114 R CA -0.985 55.165 56.100 0.083 0.000 0.916 114 R CB 1.143 31.463 30.300 0.034 0.000 1.228 114 R HN -0.085 nan 8.270 nan 0.000 0.469 115 V N -1.577 118.432 119.914 0.159 0.000 2.630 115 V HA 0.610 4.731 4.120 0.001 0.000 0.305 115 V C -2.484 173.738 176.094 0.212 0.000 1.046 115 V CA -2.687 59.707 62.300 0.157 0.000 0.934 115 V CB 1.054 32.910 31.823 0.056 0.000 1.003 115 V HN 0.698 nan 8.190 nan 0.000 0.451 116 P HA 0.337 nan 4.420 nan 0.000 0.275 116 P C -2.642 174.710 177.300 0.087 0.000 1.228 116 P CA -1.321 61.842 63.100 0.105 0.000 0.786 116 P CB -0.149 31.501 31.700 -0.082 0.000 0.927 117 P HA 0.126 nan 4.420 nan 0.000 0.271 117 P C -2.061 175.282 177.300 0.072 0.000 1.216 117 P CA -1.527 61.611 63.100 0.063 0.000 0.776 117 P CB -0.043 31.686 31.700 0.048 0.000 0.881 118 P HA -0.218 nan 4.420 nan 0.000 0.218 118 P C 1.642 178.981 177.300 0.065 0.000 1.152 118 P CA 1.880 65.018 63.100 0.063 0.000 0.857 118 P CB -0.228 31.498 31.700 0.043 0.000 0.787 119 R N -0.228 120.304 120.500 0.052 0.000 2.096 119 R HA -0.066 4.275 4.340 0.001 0.000 0.235 119 R C 2.023 178.352 176.300 0.048 0.000 1.127 119 R CA 1.784 57.908 56.100 0.040 0.000 0.968 119 R CB -1.194 29.124 30.300 0.030 0.000 0.861 119 R HN 0.066 nan 8.270 nan 0.000 0.440 120 A N 1.748 124.617 122.820 0.081 0.000 1.930 120 A HA 0.003 4.323 4.320 0.001 0.000 0.217 120 A C 2.283 179.971 177.584 0.175 0.000 1.175 120 A CA 1.014 53.107 52.037 0.094 0.000 0.627 120 A CB -0.380 18.721 19.000 0.169 0.000 0.815 120 A HN 0.335 nan 8.150 nan 0.000 0.443 121 L N -1.611 119.758 121.223 0.242 0.000 2.291 121 L HA -0.047 4.294 4.340 0.001 0.000 0.214 121 L C 2.716 179.698 176.870 0.187 0.000 1.120 121 L CA 1.051 56.088 54.840 0.329 0.000 0.799 121 L CB -0.322 41.898 42.059 0.268 0.000 0.925 121 L HN 0.367 nan 8.230 nan 0.000 0.446 122 R N -0.082 120.470 120.500 0.087 0.000 2.080 122 R HA 0.011 4.352 4.340 0.001 0.000 0.222 122 R C 2.474 178.762 176.300 -0.020 0.000 1.107 122 R CA 0.988 57.098 56.100 0.017 0.000 0.980 122 R CB -0.164 30.141 30.300 0.008 0.000 0.879 122 R HN 0.272 nan 8.270 nan 0.000 0.439 123 A N 0.754 123.558 122.820 -0.027 0.000 1.917 123 A HA -0.220 4.101 4.320 0.001 0.000 0.219 123 A C 2.241 179.761 177.584 -0.106 0.000 1.182 123 A CA 2.080 54.068 52.037 -0.081 0.000 0.633 123 A CB -0.751 18.182 19.000 -0.112 0.000 0.819 123 A HN 0.483 nan 8.150 nan 0.000 0.448 124 A N -1.737 121.044 122.820 -0.065 0.000 1.935 124 A HA -0.017 4.304 4.320 0.001 0.000 0.214 124 A C 2.102 179.646 177.584 -0.066 0.000 1.178 124 A CA 1.618 53.632 52.037 -0.038 0.000 0.640 124 A CB -0.364 18.752 19.000 0.195 0.000 0.825 124 A HN 0.547 nan 8.150 nan 0.000 0.447 125 Q N -0.015 119.711 119.800 -0.123 0.000 2.123 125 Q HA -0.102 4.239 4.340 0.001 0.000 0.199 125 Q C 2.088 177.995 176.000 -0.155 0.000 0.966 125 Q CA 1.607 57.258 55.803 -0.254 0.000 0.845 125 Q CB -0.207 28.349 28.738 -0.304 0.000 0.907 125 Q HN 0.761 nan 8.270 nan 0.000 0.439 126 N N -0.298 118.335 118.700 -0.112 0.000 2.142 126 N HA -0.167 4.573 4.740 0.001 0.000 0.186 126 N C 1.770 177.227 175.510 -0.088 0.000 1.023 126 N CA 1.018 54.015 53.050 -0.088 0.000 0.852 126 N CB -0.009 38.434 38.487 -0.074 0.000 0.998 126 N HN 0.233 nan 8.380 nan 0.000 0.424 127 L N 1.320 122.476 121.223 -0.112 0.000 2.043 127 L HA -0.151 4.190 4.340 0.001 0.000 0.212 127 L C 2.005 178.848 176.870 -0.044 0.000 1.075 127 L CA 1.372 56.137 54.840 -0.125 0.000 0.752 127 L CB -0.674 41.229 42.059 -0.260 0.000 0.891 127 L HN 0.136 nan 8.230 nan 0.000 0.432 128 L N -0.306 120.863 121.223 -0.090 0.000 2.056 128 L HA -0.061 4.280 4.340 0.001 0.000 0.207 128 L C 2.704 179.487 176.870 -0.145 0.000 1.078 128 L CA 1.905 56.660 54.840 -0.142 0.000 0.749 128 L CB -1.712 40.248 42.059 -0.165 0.000 0.901 128 L HN 0.362 nan 8.230 nan 0.000 0.433 129 A N -1.384 121.381 122.820 -0.090 0.000 1.883 129 A HA -0.311 4.009 4.320 0.001 0.000 0.217 129 A C 2.602 180.129 177.584 -0.095 0.000 1.186 129 A CA 1.889 53.886 52.037 -0.067 0.000 0.624 129 A CB -1.492 17.477 19.000 -0.052 0.000 0.822 129 A HN 0.582 nan 8.150 nan 0.000 0.444 130 c N -0.364 118.186 118.600 -0.082 0.000 2.413 130 c HA -0.039 4.532 4.570 0.001 0.000 0.276 130 c C 2.916 176.869 174.090 -0.228 0.000 1.248 130 c CA 1.385 57.663 56.329 -0.084 0.000 1.742 130 c CB -1.665 40.846 42.510 0.000 0.000 2.017 130 c HN 0.613 nan 8.230 nan 0.000 0.481 131 G N -0.128 108.471 108.800 -0.336 0.000 2.422 131 G HA2 -0.115 3.846 3.960 0.001 0.000 0.218 131 G HA3 -0.115 3.846 3.960 0.001 0.000 0.218 131 G C 1.691 176.244 174.900 -0.579 0.000 1.146 131 G CA 1.327 45.890 45.100 -0.894 0.000 0.769 131 G HN 0.493 nan 8.290 nan 0.000 0.547 132 V N 1.584 121.302 119.914 -0.326 0.000 2.270 132 V HA -0.095 4.026 4.120 0.001 0.000 0.245 132 V C 3.332 179.321 176.094 -0.175 0.000 1.043 132 V CA 1.884 64.070 62.300 -0.191 0.000 1.014 132 V CB -1.039 30.751 31.823 -0.056 0.000 0.645 132 V HN 0.453 nan 8.190 nan 0.000 0.447 133 A N -0.385 122.344 122.820 -0.153 0.000 2.009 133 A HA -0.228 4.093 4.320 0.001 0.000 0.222 133 A C 2.059 179.553 177.584 -0.151 0.000 1.175 133 A CA 2.085 54.048 52.037 -0.124 0.000 0.651 133 A CB -0.595 18.346 19.000 -0.099 0.000 0.815 133 A HN 0.561 nan 8.150 nan 0.000 0.459 134 L N -1.600 119.478 121.223 -0.242 0.000 2.607 134 L HA 0.261 4.602 4.340 0.001 0.000 0.228 134 L C 1.582 178.309 176.870 -0.238 0.000 1.123 134 L CA 0.368 55.059 54.840 -0.248 0.000 0.890 134 L CB -0.034 41.806 42.059 -0.365 0.000 1.103 134 L HN 0.540 nan 8.230 nan 0.000 0.468 135 G N 0.349 109.018 108.800 -0.219 0.000 2.203 135 G HA2 -0.374 3.587 3.960 0.001 0.000 0.263 135 G HA3 -0.374 3.587 3.960 0.001 0.000 0.263 135 G C 1.007 175.781 174.900 -0.210 0.000 1.012 135 G CA 0.588 45.584 45.100 -0.172 0.000 0.749 135 G HN 0.474 nan 8.290 nan 0.000 0.512 136 A N -1.211 121.387 122.820 -0.370 0.000 1.975 136 A HA 0.637 4.957 4.320 0.001 0.000 0.215 136 A C 1.165 178.593 177.584 -0.259 0.000 1.170 136 A CA 1.117 52.924 52.037 -0.383 0.000 0.656 136 A CB 0.189 18.681 19.000 -0.847 0.000 0.821 136 A HN 0.717 nan 8.150 nan 0.000 0.449 137 L N -0.218 120.823 121.223 -0.303 0.000 2.342 137 L HA 0.421 4.762 4.340 0.001 0.000 0.271 137 L C 0.027 176.847 176.870 -0.083 0.000 1.008 137 L CA -1.091 53.640 54.840 -0.181 0.000 0.818 137 L CB 1.667 43.531 42.059 -0.325 0.000 1.296 137 L HN 0.180 nan 8.230 nan 0.000 0.427 138 R N 0.271 120.772 120.500 0.002 0.000 2.811 138 R HA 0.011 4.351 4.340 0.001 0.000 0.265 138 R C 1.265 177.638 176.300 0.122 0.000 1.026 138 R CA 0.414 56.539 56.100 0.042 0.000 1.142 138 R CB 0.486 30.810 30.300 0.040 0.000 1.027 138 R HN 0.862 nan 8.270 nan 0.000 0.465 139 S N 0.988 116.736 115.700 0.079 0.000 2.368 139 S HA -0.199 4.272 4.470 0.001 0.000 0.225 139 S C 1.113 175.789 174.600 0.127 0.000 1.030 139 S CA 1.440 59.701 58.200 0.102 0.000 0.999 139 S CB -0.474 62.756 63.200 0.050 0.000 0.844 139 S HN 0.860 nan 8.310 nan 0.000 0.459 140 N N 0.856 119.602 118.700 0.077 0.000 2.466 140 N HA 0.138 4.878 4.740 0.001 0.000 0.251 140 N C -0.003 175.525 175.510 0.031 0.000 1.164 140 N CA -0.851 52.225 53.050 0.043 0.000 0.888 140 N CB -0.368 38.123 38.487 0.007 0.000 1.177 140 N HN 0.682 nan 8.380 nan 0.000 0.498 141 Y N -0.042 120.301 120.300 0.073 0.000 2.459 141 Y HA 0.245 4.796 4.550 0.002 0.000 0.349 141 Y C -0.205 175.786 175.900 0.150 0.000 1.266 141 Y CA -0.848 57.255 58.100 0.006 0.000 1.483 141 Y CB 0.482 38.900 38.460 -0.070 0.000 1.362 141 Y HN 0.072 nan 8.280 nan 0.000 0.628 142 E N 1.106 121.484 120.200 0.296 0.000 2.238 142 E HA 0.564 4.915 4.350 0.001 0.000 0.267 142 E C -1.481 175.380 176.600 0.436 0.000 0.887 142 E CA -1.200 55.379 56.400 0.297 0.000 0.769 142 E CB 2.685 32.566 29.700 0.303 0.000 1.187 142 E HN 0.490 nan 8.360 nan 0.000 0.416 143 V N 3.117 123.244 119.914 0.356 0.000 2.435 143 V HA 0.324 4.445 4.120 0.001 0.000 0.290 143 V C -0.193 175.990 176.094 0.150 0.000 1.030 143 V CA -0.537 61.994 62.300 0.386 0.000 0.881 143 V CB 1.309 33.487 31.823 0.591 0.000 0.983 143 V HN 0.551 nan 8.190 nan 0.000 0.445 144 K N 2.607 123.089 120.400 0.137 0.000 2.318 144 K HA 0.639 4.960 4.320 0.001 0.000 0.249 144 K C 0.133 176.827 176.600 0.157 0.000 0.942 144 K CA -0.666 55.621 56.287 0.001 0.000 0.808 144 K CB 2.443 34.816 32.500 -0.211 0.000 1.189 144 K HN 0.822 nan 8.250 nan 0.000 0.428 145 G N -0.074 108.894 108.800 0.281 0.000 2.503 145 G HA2 0.006 3.967 3.960 0.001 0.000 0.257 145 G HA3 0.006 3.967 3.960 0.001 0.000 0.257 145 G C 0.526 175.542 174.900 0.194 0.000 1.214 145 G CA -0.077 45.204 45.100 0.302 0.000 0.839 145 G HN 0.896 nan 8.290 nan 0.000 0.559 146 H N 1.208 120.309 119.070 0.051 0.000 2.319 146 H HA -0.191 4.366 4.556 0.001 0.000 0.299 146 H C 2.607 177.906 175.328 -0.048 0.000 1.092 146 H CA 1.689 57.745 56.048 0.014 0.000 1.302 146 H CB 0.253 30.040 29.762 0.042 0.000 1.373 146 H HN 0.602 nan 8.280 nan 0.000 0.497 147 R N 0.353 120.840 120.500 -0.021 0.000 2.293 147 R HA -0.087 4.253 4.340 0.001 0.000 0.219 147 R C 0.629 176.868 176.300 -0.101 0.000 1.091 147 R CA 1.558 57.559 56.100 -0.164 0.000 1.004 147 R CB -0.007 30.103 30.300 -0.316 0.000 0.865 147 R HN 0.347 nan 8.270 nan 0.000 0.469 148 D N 0.290 120.675 120.400 -0.025 0.000 2.363 148 D HA 0.016 4.657 4.640 0.001 0.000 0.226 148 D C 1.136 177.355 176.300 -0.135 0.000 1.020 148 D CA 0.530 54.510 54.000 -0.033 0.000 0.892 148 D CB 0.881 41.686 40.800 0.008 0.000 0.900 148 D HN 0.168 nan 8.370 nan 0.000 0.531 149 V N -0.750 119.075 119.914 -0.149 0.000 3.264 149 V HA 0.066 4.187 4.120 0.001 0.000 0.262 149 V C -0.214 175.865 176.094 -0.026 0.000 1.616 149 V CA 0.180 62.339 62.300 -0.235 0.000 1.033 149 V CB 1.477 32.872 31.823 -0.713 0.000 0.865 149 V HN -0.054 nan 8.190 nan 0.000 0.420 150 Q N 0.815 120.618 119.800 0.006 0.000 2.423 150 Q HA 0.439 4.780 4.340 0.001 0.000 0.278 150 Q C -2.892 173.064 176.000 -0.074 0.000 1.097 150 Q CA -2.113 53.700 55.803 0.016 0.000 0.809 150 Q CB 2.071 30.855 28.738 0.078 0.000 1.391 150 Q HN 0.073 nan 8.270 nan 0.000 0.428 151 P HA 0.165 nan 4.420 nan 0.000 0.274 151 P C -0.562 176.662 177.300 -0.126 0.000 1.291 151 P CA 0.245 63.297 63.100 -0.079 0.000 0.815 151 P CB 0.476 32.153 31.700 -0.039 0.000 0.897 152 T N 1.828 116.266 114.554 -0.195 0.000 2.802 152 T HA 0.328 4.678 4.350 0.001 0.000 0.311 152 T C 0.603 175.175 174.700 -0.213 0.000 1.405 152 T CA -0.621 61.344 62.100 -0.225 0.000 1.016 152 T CB 0.660 69.269 68.868 -0.432 0.000 1.352 152 T HN 0.048 nan 8.240 nan 0.000 0.498 153 L N 1.722 122.852 121.223 -0.155 0.000 2.375 153 L HA 0.245 4.586 4.340 0.001 0.000 0.215 153 L C 1.672 178.407 176.870 -0.224 0.000 1.108 153 L CA 0.216 54.968 54.840 -0.147 0.000 0.830 153 L CB -0.088 41.941 42.059 -0.050 0.000 0.959 153 L HN 0.705 nan 8.230 nan 0.000 0.457 154 S N 1.780 117.311 115.700 -0.281 0.000 2.558 154 S HA 0.043 4.514 4.470 0.001 0.000 0.288 154 S C -1.576 172.865 174.600 -0.266 0.000 1.318 154 S CA -0.904 57.016 58.200 -0.466 0.000 1.056 154 S CB 0.522 63.609 63.200 -0.188 0.000 0.853 154 S HN 0.033 nan 8.310 nan 0.000 0.505 155 P HA 0.268 nan 4.420 nan 0.000 0.253 155 P C 0.487 177.540 177.300 -0.411 0.000 1.459 155 P CA 0.396 63.255 63.100 -0.401 0.000 0.908 155 P CB -0.813 30.805 31.700 -0.137 0.000 1.470 156 G N 1.181 109.794 108.800 -0.311 0.000 2.895 156 G HA2 -0.169 3.792 3.960 0.001 0.000 0.686 156 G HA3 -0.169 3.792 3.960 0.001 0.000 0.686 156 G C 0.110 175.040 174.900 0.050 0.000 1.108 156 G CA -0.499 44.629 45.100 0.046 0.000 0.761 156 G HN -0.030 nan 8.290 nan 0.000 0.611 157 D N 0.551 120.978 120.400 0.045 0.000 2.172 157 D HA -0.129 4.512 4.640 0.001 0.000 0.196 157 D C 2.530 178.863 176.300 0.055 0.000 0.999 157 D CA 1.347 55.371 54.000 0.041 0.000 0.856 157 D CB 0.124 40.939 40.800 0.025 0.000 0.934 157 D HN 0.392 nan 8.370 nan 0.000 0.453 158 R N 0.136 120.673 120.500 0.061 0.000 2.057 158 R HA 0.046 4.387 4.340 0.001 0.000 0.229 158 R C 2.551 178.817 176.300 -0.057 0.000 1.136 158 R CA 0.238 56.355 56.100 0.027 0.000 0.952 158 R CB -1.142 29.206 30.300 0.079 0.000 0.848 158 R HN 0.285 nan 8.270 nan 0.000 0.430 159 L N -0.116 121.055 121.223 -0.086 0.000 2.012 159 L HA -0.247 4.094 4.340 0.001 0.000 0.210 159 L C 2.404 179.092 176.870 -0.305 0.000 1.073 159 L CA 1.508 56.171 54.840 -0.294 0.000 0.748 159 L CB -0.472 41.344 42.059 -0.405 0.000 0.891 159 L HN 0.150 nan 8.230 nan 0.000 0.431 160 Y N 0.840 120.968 120.300 -0.287 0.000 2.151 160 Y HA -0.355 4.195 4.550 0.001 0.000 0.284 160 Y C 2.556 178.248 175.900 -0.347 0.000 1.166 160 Y CA 2.219 60.140 58.100 -0.297 0.000 1.163 160 Y CB -0.167 38.175 38.460 -0.197 0.000 0.974 160 Y HN 0.256 nan 8.280 nan 0.000 0.511 161 E N -0.082 119.978 120.200 -0.233 0.000 2.051 161 E HA -0.211 4.140 4.350 0.001 0.000 0.192 161 E C 2.234 178.606 176.600 -0.380 0.000 0.991 161 E CA 1.601 57.833 56.400 -0.279 0.000 0.799 161 E CB -0.296 29.330 29.700 -0.124 0.000 0.748 161 E HN 0.577 nan 8.360 nan 0.000 0.449 162 I N 1.467 121.820 120.570 -0.363 0.000 2.179 162 I HA -0.281 3.890 4.170 0.001 0.000 0.242 162 I C 2.608 178.310 176.117 -0.692 0.000 1.088 162 I CA 1.090 62.157 61.300 -0.389 0.000 1.357 162 I CB -0.400 37.416 38.000 -0.307 0.000 1.051 162 I HN 0.287 nan 8.210 nan 0.000 0.409 163 I N -1.287 118.682 120.570 -1.003 0.000 2.756 163 I HA -0.213 3.957 4.170 0.001 0.000 0.262 163 I C 2.015 177.509 176.117 -1.039 0.000 1.225 163 I CA 1.274 61.668 61.300 -1.510 0.000 1.472 163 I CB -0.445 36.772 38.000 -1.305 0.000 1.094 163 I HN 0.286 nan 8.210 nan 0.000 0.454 164 Q N 1.208 120.409 119.800 -0.998 0.000 2.435 164 Q HA -0.056 4.285 4.340 0.001 0.000 0.207 164 Q C 1.965 177.715 176.000 -0.417 0.000 0.956 164 Q CA 1.564 56.744 55.803 -1.039 0.000 0.917 164 Q CB 0.093 28.214 28.738 -1.029 0.000 0.997 164 Q HN 0.773 nan 8.270 nan 0.000 0.497 165 T N -3.174 111.222 114.554 -0.263 0.000 3.081 165 T HA -0.024 4.326 4.350 0.001 0.000 0.255 165 T C 0.217 175.030 174.700 0.188 0.000 1.113 165 T CA -0.416 61.669 62.100 -0.026 0.000 1.082 165 T CB -0.002 68.868 68.868 0.003 0.000 0.939 165 T HN 0.068 nan 8.240 nan 0.000 0.506 166 W N 2.798 124.074 121.300 -0.040 0.000 2.210 166 W HA 0.452 5.113 4.660 0.001 0.000 0.330 166 W C 1.930 178.484 176.519 0.058 0.000 1.334 166 W CA -1.220 56.150 57.345 0.042 0.000 1.227 166 W CB 0.504 30.025 29.460 0.102 0.000 1.178 166 W HN 0.205 nan 8.180 nan 0.000 0.560 167 S N 2.063 117.878 115.700 0.193 0.000 2.407 167 S HA -0.293 4.178 4.470 0.001 0.000 0.235 167 S C 1.216 175.746 174.600 -0.115 0.000 1.036 167 S CA 2.050 60.247 58.200 -0.005 0.000 1.013 167 S CB -0.265 62.877 63.200 -0.097 0.000 0.820 167 S HN 0.555 nan 8.310 nan 0.000 0.476 168 H N -1.728 117.393 119.070 0.085 0.000 2.652 168 H HA 0.319 4.876 4.556 0.002 0.000 0.274 168 H C -0.414 175.004 175.328 0.150 0.000 1.021 168 H CA -0.299 55.739 56.048 -0.017 0.000 1.187 168 H CB 0.061 29.635 29.762 -0.314 0.000 1.505 168 H HN 0.471 nan 8.280 nan 0.000 0.530 169 Y N 2.166 122.599 120.300 0.221 0.000 2.544 169 Y HA 0.154 4.705 4.550 0.001 0.000 0.330 169 Y C 0.071 176.025 175.900 0.089 0.000 1.136 169 Y CA -0.014 58.177 58.100 0.151 0.000 1.417 169 Y CB 0.152 38.652 38.460 0.066 0.000 1.229 169 Y HN 0.026 nan 8.280 nan 0.000 0.532 170 R N 4.616 124.867 120.500 -0.414 0.000 2.561 170 R HA 0.692 5.032 4.340 0.001 0.000 0.297 170 R C -0.547 175.462 176.300 -0.485 0.000 0.969 170 R CA -0.740 55.191 56.100 -0.282 0.000 0.879 170 R CB 1.370 31.636 30.300 -0.057 0.000 1.178 170 R HN 0.852 nan 8.270 nan 0.000 0.445 171 A N 0.000 122.661 122.820 -0.265 0.000 2.254 171 A HA 0.000 4.321 4.320 0.001 0.000 0.244 171 A CA 0.000 51.948 52.037 -0.149 0.000 0.836 171 A CB 0.000 19.015 19.000 0.026 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486