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 3e84_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKEIKLILTD IDGVWTDGGM FYDQTGNEWK KFNTSDSAGI FWAHNKGIPV DATA SEQUENCE GILTGEKTEI VRRRAEKLKV DYLFQGVVDK LSAAEELCNE LGINLEQVAY DATA SEQUENCE IGDDLNDAKL LKRVGIAGVP ASAPFYIRRL STIFLEKRGG EGVFREFVEK DATA SEQUENCE VLGINLEDFI AVIQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.059 0.000 1.302 2 K N 0.699 121.094 120.400 -0.009 0.000 2.397 2 K HA 0.081 4.377 4.320 -0.040 0.000 0.265 2 K C 0.208 176.806 176.600 -0.004 0.000 0.982 2 K CA -0.019 56.268 56.287 0.000 0.000 0.931 2 K CB 0.550 33.058 32.500 0.014 0.000 0.943 2 K HN 0.549 nan 8.250 nan 0.000 0.501 3 E N 1.886 122.088 120.200 0.003 0.000 2.238 3 E HA -0.043 4.283 4.350 -0.040 0.000 0.264 3 E C -0.505 176.103 176.600 0.014 0.000 1.136 3 E CA -0.241 56.162 56.400 0.005 0.000 0.929 3 E CB 0.240 29.945 29.700 0.009 0.000 1.010 3 E HN 0.203 nan 8.360 nan 0.000 0.440 4 I N 4.756 125.332 120.570 0.010 0.000 2.440 4 I HA 0.092 4.238 4.170 -0.040 0.000 0.294 4 I C 0.872 177.015 176.117 0.043 0.000 0.995 4 I CA -0.102 61.214 61.300 0.027 0.000 1.306 4 I CB 1.470 39.475 38.000 0.009 0.000 1.407 4 I HN 0.517 nan 8.210 nan 0.000 0.501 5 K N 4.589 125.027 120.400 0.064 0.000 2.440 5 K HA 0.351 4.647 4.320 -0.040 0.000 0.207 5 K C -0.571 176.096 176.600 0.112 0.000 1.112 5 K CA -0.091 56.242 56.287 0.076 0.000 1.036 5 K CB 0.878 33.417 32.500 0.064 0.000 0.935 5 K HN 0.449 nan 8.250 nan 0.000 0.564 6 L N 0.582 121.882 121.223 0.129 0.000 2.588 6 L HA 0.482 4.798 4.340 -0.040 0.000 0.263 6 L C -1.747 175.251 176.870 0.214 0.000 0.935 6 L CA -0.459 54.490 54.840 0.183 0.000 0.891 6 L CB 1.612 43.776 42.059 0.174 0.000 1.318 6 L HN -0.056 nan 8.230 nan 0.000 0.409 7 I N 5.726 126.457 120.570 0.269 0.000 2.354 7 I HA 0.456 4.602 4.170 -0.040 0.000 0.292 7 I C -0.711 175.667 176.117 0.434 0.000 0.989 7 I CA -0.484 61.024 61.300 0.348 0.000 1.188 7 I CB 1.460 39.658 38.000 0.330 0.000 1.342 7 I HN 0.478 nan 8.210 nan 0.000 0.457 8 L N 5.162 126.685 121.223 0.499 0.000 2.342 8 L HA 0.684 5.000 4.340 -0.040 0.000 0.271 8 L C -0.172 177.048 176.870 0.584 0.000 1.008 8 L CA -0.465 54.690 54.840 0.525 0.000 0.818 8 L CB 2.284 44.626 42.059 0.471 0.000 1.296 8 L HN 0.495 nan 8.230 nan 0.000 0.427 9 T N -0.163 114.637 114.554 0.410 0.000 2.956 9 T HA 0.243 4.569 4.350 -0.040 0.000 0.312 9 T C -1.166 173.549 174.700 0.025 0.000 1.151 9 T CA -0.597 61.589 62.100 0.143 0.000 1.024 9 T CB 1.748 70.715 68.868 0.164 0.000 1.140 9 T HN 0.664 nan 8.240 nan 0.000 0.473 10 D N 2.476 122.817 120.400 -0.098 0.000 2.377 10 D HA 0.333 4.949 4.640 -0.040 0.000 0.245 10 D C 1.042 177.180 176.300 -0.270 0.000 1.196 10 D CA -0.425 53.528 54.000 -0.080 0.000 0.962 10 D CB 0.533 41.306 40.800 -0.045 0.000 1.127 10 D HN 0.321 nan 8.370 nan 0.000 0.471 11 I N -0.090 120.344 120.570 -0.226 0.000 3.325 11 I HA 0.034 4.181 4.170 -0.040 0.000 0.237 11 I C 0.270 176.388 176.117 0.002 0.000 1.068 11 I CA 0.335 61.486 61.300 -0.248 0.000 1.511 11 I CB -1.004 36.886 38.000 -0.184 0.000 1.409 11 I HN 0.403 nan 8.210 nan 0.000 0.464 12 D N 1.917 122.324 120.400 0.013 0.000 2.434 12 D HA 0.246 4.862 4.640 -0.040 0.000 0.252 12 D C 1.123 177.448 176.300 0.041 0.000 1.185 12 D CA 1.242 55.266 54.000 0.039 0.000 0.886 12 D CB 0.948 41.767 40.800 0.031 0.000 1.148 12 D HN 0.610 nan 8.370 nan 0.000 0.483 13 G N 1.389 110.222 108.800 0.055 0.000 2.199 13 G HA2 -0.310 3.626 3.960 -0.040 0.000 0.254 13 G HA3 -0.310 3.626 3.960 -0.040 0.000 0.254 13 G C 0.879 175.817 174.900 0.063 0.000 0.982 13 G CA 0.371 45.497 45.100 0.043 0.000 0.632 13 G HN 0.473 nan 8.290 nan 0.000 0.529 14 V N -1.794 118.192 119.914 0.120 0.000 2.870 14 V HA 0.269 4.365 4.120 -0.040 0.000 0.232 14 V C 2.012 178.323 176.094 0.362 0.000 1.161 14 V CA 1.555 63.975 62.300 0.200 0.000 1.204 14 V CB -0.560 31.380 31.823 0.195 0.000 1.003 14 V HN 0.328 nan 8.190 nan 0.000 0.499 15 W N 2.066 123.409 121.300 0.071 0.000 2.800 15 W HA 0.194 4.829 4.660 -0.042 0.000 0.249 15 W C 1.193 177.795 176.519 0.139 0.000 1.294 15 W CA 0.970 58.403 57.345 0.147 0.000 1.402 15 W CB -0.588 29.003 29.460 0.220 0.000 1.126 15 W HN 0.443 nan 8.180 nan 0.000 0.652 16 T N -3.258 111.457 114.554 0.269 0.000 2.887 16 T HA 0.243 4.569 4.350 -0.040 0.000 0.292 16 T C 0.275 175.028 174.700 0.088 0.000 1.087 16 T CA -0.415 61.756 62.100 0.119 0.000 1.009 16 T CB 2.098 70.983 68.868 0.028 0.000 1.203 16 T HN -0.057 nan 8.240 nan 0.000 0.518 17 D N -0.839 119.595 120.400 0.057 0.000 2.323 17 D HA 0.252 4.868 4.640 -0.040 0.000 0.239 17 D C 1.581 177.887 176.300 0.010 0.000 1.129 17 D CA 0.439 54.459 54.000 0.033 0.000 0.865 17 D CB -0.806 40.009 40.800 0.026 0.000 0.913 17 D HN 1.344 nan 8.370 nan 0.000 0.517 18 G N -0.930 107.879 108.800 0.015 0.000 2.176 18 G HA2 -0.190 3.746 3.960 -0.040 0.000 0.253 18 G HA3 -0.190 3.746 3.960 -0.040 0.000 0.253 18 G C 0.676 175.557 174.900 -0.031 0.000 0.979 18 G CA -0.082 45.018 45.100 -0.001 0.000 0.641 18 G HN 0.812 nan 8.290 nan 0.000 0.530 19 G N 0.095 108.863 108.800 -0.054 0.000 2.340 19 G HA2 0.487 4.423 3.960 -0.040 0.000 0.245 19 G HA3 0.487 4.423 3.960 -0.040 0.000 0.245 19 G C 0.073 174.914 174.900 -0.099 0.000 1.294 19 G CA 0.125 45.116 45.100 -0.182 0.000 0.896 19 G HN 0.472 nan 8.290 nan 0.000 0.522 20 M N 2.607 122.126 119.600 -0.136 0.000 2.053 20 M HA 0.314 4.770 4.480 -0.040 0.000 0.297 20 M C -1.214 175.189 176.300 0.172 0.000 0.921 20 M CA -0.248 55.130 55.300 0.129 0.000 0.918 20 M CB 1.903 34.654 32.600 0.252 0.000 1.499 20 M HN 0.381 nan 8.290 nan 0.000 0.422 21 F N 2.628 122.751 119.950 0.289 0.000 2.411 21 F HA 0.478 4.983 4.527 -0.037 0.000 0.350 21 F C -0.524 175.559 175.800 0.472 0.000 1.114 21 F CA -0.452 57.717 58.000 0.281 0.000 1.135 21 F CB 0.706 39.763 39.000 0.096 0.000 1.120 21 F HN 0.348 nan 8.300 nan 0.000 0.495 22 Y N 2.088 122.548 120.300 0.266 0.000 2.393 22 Y HA 0.283 4.809 4.550 -0.039 0.000 0.341 22 Y C 0.122 176.143 175.900 0.203 0.000 0.988 22 Y CA -1.780 56.479 58.100 0.265 0.000 1.078 22 Y CB 1.201 39.747 38.460 0.144 0.000 1.203 22 Y HN 0.574 nan 8.280 nan 0.000 0.453 23 D N 0.186 120.836 120.400 0.415 0.000 2.567 23 D HA 0.115 4.731 4.640 -0.040 0.000 0.275 23 D C 0.378 176.806 176.300 0.214 0.000 1.195 23 D CA -0.345 53.807 54.000 0.254 0.000 1.087 23 D CB 0.732 41.709 40.800 0.296 0.000 1.165 23 D HN 0.398 nan 8.370 nan 0.000 0.609 24 Q N -1.156 118.735 119.800 0.151 0.000 2.451 24 Q HA 0.017 4.333 4.340 -0.040 0.000 0.206 24 Q C 1.240 177.306 176.000 0.110 0.000 0.947 24 Q CA 1.005 56.876 55.803 0.115 0.000 0.937 24 Q CB 0.177 28.962 28.738 0.079 0.000 1.025 24 Q HN 0.760 nan 8.270 nan 0.000 0.511 25 T N -4.661 109.969 114.554 0.127 0.000 3.044 25 T HA 0.380 4.706 4.350 -0.040 0.000 0.260 25 T C 1.149 175.894 174.700 0.074 0.000 1.019 25 T CA 0.512 62.668 62.100 0.093 0.000 0.921 25 T CB 0.711 69.632 68.868 0.089 0.000 1.053 25 T HN 0.292 nan 8.240 nan 0.000 0.533 26 G N 1.414 110.268 108.800 0.089 0.000 2.141 26 G HA2 -0.232 3.704 3.960 -0.040 0.000 0.231 26 G HA3 -0.232 3.704 3.960 -0.040 0.000 0.231 26 G C -0.076 174.815 174.900 -0.015 0.000 0.984 26 G CA -0.065 45.059 45.100 0.040 0.000 0.660 26 G HN 0.750 nan 8.290 nan 0.000 0.525 27 N N 0.631 119.347 118.700 0.026 0.000 2.458 27 N HA 0.625 5.341 4.740 -0.040 0.000 0.271 27 N C -0.137 175.318 175.510 -0.092 0.000 1.210 27 N CA 0.070 53.045 53.050 -0.125 0.000 0.978 27 N CB 1.269 39.633 38.487 -0.206 0.000 1.206 27 N HN 0.547 nan 8.380 nan 0.000 0.536 28 E N 0.118 120.102 120.200 -0.360 0.000 2.390 28 E HA 0.329 4.655 4.350 -0.040 0.000 0.277 28 E C -1.408 175.123 176.600 -0.115 0.000 0.939 28 E CA -0.674 55.685 56.400 -0.068 0.000 0.769 28 E CB 1.309 30.853 29.700 -0.260 0.000 1.251 28 E HN 0.466 nan 8.360 nan 0.000 0.450 29 W N 2.111 123.434 121.300 0.040 0.000 2.962 29 W HA 0.501 5.136 4.660 -0.040 0.000 0.341 29 W C -0.437 176.143 176.519 0.102 0.000 1.155 29 W CA -0.895 56.460 57.345 0.017 0.000 1.165 29 W CB 2.392 31.764 29.460 -0.147 0.000 1.435 29 W HN 0.364 nan 8.180 nan 0.000 0.546 30 K N 1.219 121.722 120.400 0.171 0.000 2.395 30 K HA 0.372 4.668 4.320 -0.040 0.000 0.247 30 K C -0.749 175.743 176.600 -0.181 0.000 0.973 30 K CA -1.063 55.216 56.287 -0.014 0.000 0.828 30 K CB 3.055 35.331 32.500 -0.374 0.000 1.272 30 K HN 0.162 nan 8.250 nan 0.000 0.439 31 K N 2.904 123.217 120.400 -0.146 0.000 2.367 31 K HA 0.278 4.574 4.320 -0.040 0.000 0.263 31 K C -1.186 175.281 176.600 -0.221 0.000 1.000 31 K CA -0.408 55.809 56.287 -0.116 0.000 0.891 31 K CB 0.414 32.964 32.500 0.083 0.000 1.117 31 K HN 0.307 nan 8.250 nan 0.000 0.443 32 F N 1.454 121.485 119.950 0.135 0.000 2.375 32 F HA 0.320 4.824 4.527 -0.039 0.000 0.317 32 F C 0.949 176.789 175.800 0.066 0.000 1.124 32 F CA -0.705 57.370 58.000 0.125 0.000 1.050 32 F CB 0.587 39.666 39.000 0.132 0.000 1.314 32 F HN 0.449 nan 8.300 nan 0.000 0.511 33 N N -0.195 118.647 118.700 0.237 0.000 2.354 33 N HA 0.092 4.808 4.740 -0.040 0.000 0.287 33 N C 0.531 176.071 175.510 0.051 0.000 1.016 33 N CA -0.028 53.087 53.050 0.108 0.000 0.871 33 N CB 1.800 40.330 38.487 0.071 0.000 1.299 33 N HN 0.669 nan 8.380 nan 0.000 0.482 34 T N 1.423 116.000 114.554 0.038 0.000 2.803 34 T HA -0.152 4.174 4.350 -0.040 0.000 0.269 34 T C 1.765 176.450 174.700 -0.026 0.000 1.052 34 T CA 2.189 64.288 62.100 -0.000 0.000 1.136 34 T CB -0.039 68.830 68.868 0.001 0.000 0.864 34 T HN 0.554 nan 8.240 nan 0.000 0.467 35 S N 0.487 116.181 115.700 -0.011 0.000 2.387 35 S HA -0.166 4.280 4.470 -0.040 0.000 0.230 35 S C 1.719 176.306 174.600 -0.021 0.000 1.035 35 S CA 1.784 59.978 58.200 -0.010 0.000 1.014 35 S CB -0.629 62.576 63.200 0.007 0.000 0.836 35 S HN 0.579 nan 8.310 nan 0.000 0.466 36 D N 0.842 121.205 120.400 -0.062 0.000 2.263 36 D HA -0.058 4.558 4.640 -0.040 0.000 0.208 36 D C 2.187 178.432 176.300 -0.091 0.000 0.971 36 D CA 1.184 55.127 54.000 -0.095 0.000 0.867 36 D CB -0.424 40.163 40.800 -0.355 0.000 0.929 36 D HN 0.658 nan 8.370 nan 0.000 0.492 37 S N 0.590 116.221 115.700 -0.115 0.000 2.419 37 S HA -0.098 4.348 4.470 -0.040 0.000 0.233 37 S C 2.090 176.681 174.600 -0.014 0.000 1.016 37 S CA 1.025 59.174 58.200 -0.085 0.000 0.974 37 S CB -0.096 63.054 63.200 -0.083 0.000 0.786 37 S HN 0.200 nan 8.310 nan 0.000 0.492 38 A N 1.346 124.160 122.820 -0.008 0.000 2.067 38 A HA 0.312 4.609 4.320 -0.040 0.000 0.219 38 A C 2.289 179.951 177.584 0.130 0.000 1.158 38 A CA 1.162 53.207 52.037 0.012 0.000 0.661 38 A CB -1.534 17.475 19.000 0.014 0.000 0.801 38 A HN 0.660 nan 8.150 nan 0.000 0.452 39 G N 0.303 109.170 108.800 0.111 0.000 2.422 39 G HA2 -0.141 3.796 3.960 -0.040 0.000 0.218 39 G HA3 -0.141 3.796 3.960 -0.040 0.000 0.218 39 G C 1.339 176.316 174.900 0.129 0.000 1.146 39 G CA 1.147 46.267 45.100 0.032 0.000 0.769 39 G HN 0.379 nan 8.290 nan 0.000 0.547 40 I N 0.233 120.905 120.570 0.171 0.000 2.286 40 I HA -0.009 4.137 4.170 -0.040 0.000 0.245 40 I C 2.392 178.418 176.117 -0.152 0.000 1.104 40 I CA 0.447 61.728 61.300 -0.031 0.000 1.397 40 I CB -1.335 36.621 38.000 -0.074 0.000 1.072 40 I HN 0.198 nan 8.210 nan 0.000 0.417 41 F N 0.955 120.799 119.950 -0.176 0.000 2.069 41 F HA -0.249 4.254 4.527 -0.040 0.000 0.298 41 F C 2.427 178.132 175.800 -0.158 0.000 1.113 41 F CA 1.677 59.543 58.000 -0.224 0.000 1.214 41 F CB -0.618 38.154 39.000 -0.379 0.000 0.978 41 F HN -0.018 nan 8.300 nan 0.000 0.474 42 W N 0.134 121.417 121.300 -0.027 0.000 2.381 42 W HA -0.101 4.534 4.660 -0.040 0.000 0.301 42 W C 2.649 179.076 176.519 -0.154 0.000 1.205 42 W CA 1.093 58.361 57.345 -0.128 0.000 1.285 42 W CB -0.768 28.693 29.460 0.002 0.000 1.133 42 W HN 0.121 nan 8.180 nan 0.000 0.521 43 A N -0.074 122.814 122.820 0.113 0.000 1.883 43 A HA -0.264 4.033 4.320 -0.040 0.000 0.217 43 A C 1.519 179.179 177.584 0.127 0.000 1.186 43 A CA 2.019 54.109 52.037 0.088 0.000 0.624 43 A CB -1.358 17.693 19.000 0.085 0.000 0.822 43 A HN 0.493 nan 8.150 nan 0.000 0.444 44 H N -1.027 118.018 119.070 -0.042 0.000 2.357 44 H HA -0.106 4.427 4.556 -0.039 0.000 0.301 44 H C 2.263 177.500 175.328 -0.151 0.000 1.082 44 H CA 0.723 56.718 56.048 -0.088 0.000 1.342 44 H CB -0.009 29.699 29.762 -0.090 0.000 1.389 44 H HN 0.578 nan 8.280 nan 0.000 0.511 45 N N 1.285 119.881 118.700 -0.174 0.000 2.192 45 N HA -0.164 4.553 4.740 -0.040 0.000 0.188 45 N C 0.919 176.411 175.510 -0.030 0.000 1.013 45 N CA 1.110 54.036 53.050 -0.207 0.000 0.863 45 N CB 0.127 38.376 38.487 -0.395 0.000 0.990 45 N HN 0.236 nan 8.380 nan 0.000 0.430 46 K N 0.019 120.435 120.400 0.027 0.000 2.410 46 K HA 0.130 4.427 4.320 -0.040 0.000 0.200 46 K C 0.616 177.237 176.600 0.035 0.000 1.023 46 K CA 0.382 56.691 56.287 0.038 0.000 1.149 46 K CB -0.108 32.417 32.500 0.043 0.000 0.859 46 K HN 0.346 nan 8.250 nan 0.000 0.514 47 G N 1.979 110.800 108.800 0.035 0.000 2.198 47 G HA2 -0.253 3.683 3.960 -0.040 0.000 0.257 47 G HA3 -0.253 3.683 3.960 -0.040 0.000 0.257 47 G C -0.073 174.864 174.900 0.062 0.000 1.042 47 G CA -0.012 45.106 45.100 0.030 0.000 0.791 47 G HN 0.313 nan 8.290 nan 0.000 0.502 48 I N 1.513 122.151 120.570 0.113 0.000 2.436 48 I HA 0.375 4.521 4.170 -0.040 0.000 0.289 48 I C -1.891 174.366 176.117 0.233 0.000 1.010 48 I CA -2.679 58.707 61.300 0.144 0.000 1.098 48 I CB 2.493 40.566 38.000 0.123 0.000 1.266 48 I HN -0.096 nan 8.210 nan 0.000 0.434 49 P HA 0.147 nan 4.420 nan 0.000 0.271 49 P C -0.785 176.696 177.300 0.302 0.000 1.218 49 P CA -0.133 63.113 63.100 0.243 0.000 0.780 49 P CB 1.583 33.427 31.700 0.240 0.000 0.901 50 V N 1.924 122.023 119.914 0.307 0.000 2.555 50 V HA 0.727 4.823 4.120 -0.040 0.000 0.302 50 V C 0.681 176.966 176.094 0.318 0.000 1.038 50 V CA -0.334 62.167 62.300 0.336 0.000 0.887 50 V CB 1.913 33.944 31.823 0.347 0.000 0.991 50 V HN 0.854 nan 8.190 nan 0.000 0.434 51 G N 3.596 112.616 108.800 0.367 0.000 2.571 51 G HA2 0.760 4.696 3.960 -0.040 0.000 0.304 51 G HA3 0.760 4.696 3.960 -0.040 0.000 0.304 51 G C -1.312 173.733 174.900 0.241 0.000 1.314 51 G CA -0.608 44.705 45.100 0.356 0.000 0.975 51 G HN 0.584 nan 8.290 nan 0.000 0.485 52 I N 1.272 121.921 120.570 0.130 0.000 2.377 52 I HA 0.365 4.512 4.170 -0.040 0.000 0.293 52 I C -0.446 175.749 176.117 0.130 0.000 0.987 52 I CA -0.558 60.740 61.300 -0.003 0.000 1.185 52 I CB 1.769 39.636 38.000 -0.222 0.000 1.341 52 I HN 0.065 nan 8.210 nan 0.000 0.455 53 L N 5.953 127.255 121.223 0.131 0.000 2.316 53 L HA 0.487 4.803 4.340 -0.040 0.000 0.280 53 L C -0.277 176.638 176.870 0.075 0.000 1.006 53 L CA -0.214 54.710 54.840 0.139 0.000 0.836 53 L CB 1.787 43.905 42.059 0.098 0.000 1.221 53 L HN 0.516 nan 8.230 nan 0.000 0.418 54 T N 1.069 115.654 114.554 0.052 0.000 2.886 54 T HA 0.419 4.745 4.350 -0.040 0.000 0.292 54 T C 1.011 175.729 174.700 0.030 0.000 1.012 54 T CA -0.030 62.082 62.100 0.020 0.000 0.982 54 T CB 1.808 70.661 68.868 -0.024 0.000 1.018 54 T HN 0.690 nan 8.240 nan 0.000 0.451 55 G N 2.793 111.610 108.800 0.027 0.000 2.443 55 G HA2 0.023 3.959 3.960 -0.040 0.000 0.219 55 G HA3 0.023 3.959 3.960 -0.040 0.000 0.219 55 G C 0.571 175.486 174.900 0.024 0.000 1.131 55 G CA 0.445 45.560 45.100 0.025 0.000 0.775 55 G HN 0.642 nan 8.290 nan 0.000 0.547 56 E N -0.274 119.939 120.200 0.022 0.000 2.351 56 E HA 0.421 4.747 4.350 -0.040 0.000 0.255 56 E C -0.463 176.147 176.600 0.015 0.000 1.188 56 E CA -0.221 56.192 56.400 0.021 0.000 0.940 56 E CB 1.239 30.954 29.700 0.025 0.000 1.094 56 E HN 0.180 nan 8.360 nan 0.000 0.474 57 K N 0.644 121.050 120.400 0.010 0.000 2.652 57 K HA 0.250 4.547 4.320 -0.040 0.000 0.249 57 K C -1.607 174.988 176.600 -0.008 0.000 0.986 57 K CA -0.214 56.075 56.287 0.003 0.000 0.867 57 K CB 0.869 33.373 32.500 0.006 0.000 1.201 57 K HN 0.625 nan 8.250 nan 0.000 0.450 58 T N -0.240 114.308 114.554 -0.010 0.000 2.883 58 T HA 0.191 4.517 4.350 -0.040 0.000 0.301 58 T C 0.617 175.303 174.700 -0.024 0.000 1.158 58 T CA -0.763 61.324 62.100 -0.022 0.000 1.007 58 T CB 1.661 70.520 68.868 -0.014 0.000 1.186 58 T HN 0.479 nan 8.240 nan 0.000 0.499 59 E N 0.818 120.992 120.200 -0.042 0.000 2.204 59 E HA -0.014 4.312 4.350 -0.040 0.000 0.194 59 E C 1.540 178.125 176.600 -0.026 0.000 0.989 59 E CA 1.116 57.490 56.400 -0.043 0.000 0.824 59 E CB -0.665 28.997 29.700 -0.064 0.000 0.756 59 E HN 0.722 nan 8.360 nan 0.000 0.477 60 I N -0.490 120.071 120.570 -0.014 0.000 2.091 60 I HA -0.323 3.823 4.170 -0.040 0.000 0.239 60 I C 2.190 178.389 176.117 0.137 0.000 1.061 60 I CA 1.262 62.599 61.300 0.061 0.000 1.317 60 I CB -0.362 37.684 38.000 0.076 0.000 1.031 60 I HN 0.049 nan 8.210 nan 0.000 0.401 61 V N 0.422 120.408 119.914 0.119 0.000 2.427 61 V HA -0.233 3.863 4.120 -0.040 0.000 0.248 61 V C 2.582 178.657 176.094 -0.031 0.000 1.051 61 V CA 1.603 63.947 62.300 0.075 0.000 1.048 61 V CB -0.773 31.075 31.823 0.042 0.000 0.666 61 V HN 0.379 nan 8.190 nan 0.000 0.456 62 R N 0.005 120.488 120.500 -0.029 0.000 2.096 62 R HA -0.170 4.146 4.340 -0.040 0.000 0.235 62 R C 2.510 178.779 176.300 -0.052 0.000 1.127 62 R CA 1.762 57.833 56.100 -0.049 0.000 0.968 62 R CB -0.197 30.077 30.300 -0.043 0.000 0.861 62 R HN 0.396 nan 8.270 nan 0.000 0.440 63 R N -0.096 120.380 120.500 -0.039 0.000 2.090 63 R HA -0.114 4.202 4.340 -0.040 0.000 0.228 63 R C 2.259 178.518 176.300 -0.069 0.000 1.110 63 R CA 1.204 57.279 56.100 -0.042 0.000 0.973 63 R CB -0.071 30.214 30.300 -0.026 0.000 0.869 63 R HN -0.033 nan 8.270 nan 0.000 0.440 64 R N 0.497 120.927 120.500 -0.117 0.000 2.075 64 R HA 0.018 4.334 4.340 -0.040 0.000 0.232 64 R C 1.862 178.077 176.300 -0.142 0.000 1.126 64 R CA 1.802 57.755 56.100 -0.246 0.000 0.963 64 R CB -0.564 29.312 30.300 -0.706 0.000 0.858 64 R HN 0.282 nan 8.270 nan 0.000 0.435 65 A N 0.363 123.117 122.820 -0.110 0.000 1.930 65 A HA -0.123 4.173 4.320 -0.040 0.000 0.217 65 A C 2.033 179.595 177.584 -0.037 0.000 1.175 65 A CA 1.488 53.489 52.037 -0.060 0.000 0.627 65 A CB -0.470 18.473 19.000 -0.095 0.000 0.815 65 A HN 0.481 nan 8.150 nan 0.000 0.443 66 E N -0.443 119.728 120.200 -0.048 0.000 2.038 66 E HA -0.256 4.071 4.350 -0.040 0.000 0.195 66 E C 2.107 178.692 176.600 -0.026 0.000 1.000 66 E CA 1.625 58.004 56.400 -0.036 0.000 0.803 66 E CB -0.129 29.548 29.700 -0.038 0.000 0.750 66 E HN 0.546 nan 8.360 nan 0.000 0.448 67 K N 0.546 120.925 120.400 -0.035 0.000 2.074 67 K HA -0.180 4.116 4.320 -0.040 0.000 0.209 67 K C 1.613 178.202 176.600 -0.017 0.000 1.048 67 K CA 1.100 57.369 56.287 -0.030 0.000 0.926 67 K CB -0.082 32.391 32.500 -0.046 0.000 0.713 67 K HN 0.004 nan 8.250 nan 0.000 0.444 68 L N 1.379 122.595 121.223 -0.012 0.000 2.591 68 L HA 0.165 4.481 4.340 -0.040 0.000 0.228 68 L C -0.164 176.733 176.870 0.045 0.000 1.133 68 L CA 0.893 55.739 54.840 0.009 0.000 0.880 68 L CB -0.526 41.544 42.059 0.017 0.000 1.033 68 L HN 0.207 nan 8.230 nan 0.000 0.450 69 K N -0.900 119.524 120.400 0.041 0.000 3.077 69 K HA -0.164 4.132 4.320 -0.040 0.000 0.264 69 K C 0.066 176.733 176.600 0.111 0.000 1.008 69 K CA 0.012 56.339 56.287 0.066 0.000 0.740 69 K CB -2.183 30.378 32.500 0.101 0.000 1.273 69 K HN 0.075 nan 8.250 nan 0.000 0.477 70 V N 1.132 121.085 119.914 0.065 0.000 2.763 70 V HA -0.103 3.993 4.120 -0.040 0.000 0.306 70 V C 1.541 177.619 176.094 -0.027 0.000 1.059 70 V CA 0.638 62.977 62.300 0.065 0.000 1.138 70 V CB 0.953 32.806 31.823 0.048 0.000 0.940 70 V HN 0.292 nan 8.190 nan 0.000 0.489 71 D N 1.637 121.985 120.400 -0.087 0.000 2.162 71 D HA 0.059 4.676 4.640 -0.040 0.000 0.203 71 D C -0.358 175.528 176.300 -0.690 0.000 0.967 71 D CA 1.359 55.096 54.000 -0.439 0.000 0.840 71 D CB 0.075 40.510 40.800 -0.608 0.000 0.972 71 D HN 0.651 nan 8.370 nan 0.000 0.482 72 Y N -0.415 119.876 120.300 -0.016 0.000 2.457 72 Y HA 0.510 5.036 4.550 -0.040 0.000 0.343 72 Y C -1.052 174.714 175.900 -0.223 0.000 0.994 72 Y CA -1.510 56.500 58.100 -0.150 0.000 1.031 72 Y CB 2.108 40.548 38.460 -0.033 0.000 1.246 72 Y HN -0.235 nan 8.280 nan 0.000 0.449 73 L N 4.039 125.089 121.223 -0.288 0.000 2.439 73 L HA 0.700 5.016 4.340 -0.040 0.000 0.270 73 L C -2.238 174.348 176.870 -0.474 0.000 0.972 73 L CA -0.755 53.929 54.840 -0.259 0.000 0.836 73 L CB 0.873 42.829 42.059 -0.171 0.000 1.255 73 L HN 0.444 nan 8.230 nan 0.000 0.404 74 F N 3.530 123.485 119.950 0.008 0.000 2.507 74 F HA 0.632 5.135 4.527 -0.040 0.000 0.328 74 F C 0.155 175.942 175.800 -0.022 0.000 1.136 74 F CA -0.338 57.659 58.000 -0.005 0.000 0.930 74 F CB 1.957 40.951 39.000 -0.010 0.000 1.166 74 F HN 0.462 nan 8.300 nan 0.000 0.436 75 Q N 0.589 120.470 119.800 0.135 0.000 2.445 75 Q HA 0.571 4.887 4.340 -0.040 0.000 0.281 75 Q C 0.608 176.647 176.000 0.064 0.000 1.101 75 Q CA -0.748 55.096 55.803 0.067 0.000 0.833 75 Q CB 2.199 30.950 28.738 0.022 0.000 1.416 75 Q HN 0.928 nan 8.270 nan 0.000 0.451 76 G N 0.178 109.001 108.800 0.039 0.000 2.258 76 G HA2 -0.246 3.690 3.960 -0.040 0.000 0.274 76 G HA3 -0.246 3.690 3.960 -0.040 0.000 0.274 76 G C 0.028 174.945 174.900 0.028 0.000 1.021 76 G CA 0.266 45.384 45.100 0.030 0.000 0.798 76 G HN 0.318 nan 8.290 nan 0.000 0.507 77 V N -0.179 119.753 119.914 0.031 0.000 2.521 77 V HA 0.214 4.310 4.120 -0.040 0.000 0.286 77 V C 1.651 177.741 176.094 -0.007 0.000 1.034 77 V CA 0.240 62.544 62.300 0.007 0.000 1.045 77 V CB 1.503 33.323 31.823 -0.004 0.000 0.974 77 V HN 0.118 nan 8.190 nan 0.000 0.480 78 V N 2.304 122.206 119.914 -0.020 0.000 2.685 78 V HA 0.105 4.201 4.120 -0.040 0.000 0.244 78 V C 0.747 176.823 176.094 -0.031 0.000 1.054 78 V CA 1.233 63.522 62.300 -0.019 0.000 1.076 78 V CB 0.219 32.032 31.823 -0.017 0.000 0.725 78 V HN 0.991 nan 8.190 nan 0.000 0.467 79 D N -0.335 120.033 120.400 -0.052 0.000 2.408 79 D HA 0.212 4.828 4.640 -0.040 0.000 0.261 79 D C 0.921 177.159 176.300 -0.103 0.000 1.190 79 D CA -0.216 53.744 54.000 -0.067 0.000 0.910 79 D CB 1.124 41.885 40.800 -0.065 0.000 1.097 79 D HN 0.106 nan 8.370 nan 0.000 0.522 80 K N 1.490 121.827 120.400 -0.105 0.000 2.097 80 K HA -0.151 4.145 4.320 -0.040 0.000 0.206 80 K C 1.817 178.291 176.600 -0.211 0.000 1.049 80 K CA 0.738 56.928 56.287 -0.163 0.000 0.933 80 K CB 0.200 32.605 32.500 -0.158 0.000 0.717 80 K HN 0.266 nan 8.250 nan 0.000 0.442 81 L N 1.452 122.575 121.223 -0.167 0.000 1.989 81 L HA -0.230 4.086 4.340 -0.040 0.000 0.211 81 L C 2.378 179.157 176.870 -0.152 0.000 1.071 81 L CA 2.310 57.055 54.840 -0.157 0.000 0.749 81 L CB -0.953 41.042 42.059 -0.105 0.000 0.890 81 L HN 0.218 nan 8.230 nan 0.000 0.431 82 S N -0.562 115.057 115.700 -0.135 0.000 2.402 82 S HA -0.102 4.344 4.470 -0.040 0.000 0.229 82 S C 2.111 176.599 174.600 -0.185 0.000 1.021 82 S CA 0.904 59.024 58.200 -0.133 0.000 0.974 82 S CB -0.892 62.244 63.200 -0.105 0.000 0.800 82 S HN 0.557 nan 8.310 nan 0.000 0.484 83 A N 2.031 124.708 122.820 -0.238 0.000 1.898 83 A HA 0.323 4.619 4.320 -0.040 0.000 0.216 83 A C 2.573 179.919 177.584 -0.397 0.000 1.181 83 A CA 1.729 53.538 52.037 -0.380 0.000 0.620 83 A CB -1.529 17.209 19.000 -0.438 0.000 0.819 83 A HN 0.909 nan 8.150 nan 0.000 0.442 84 A N -0.035 122.609 122.820 -0.294 0.000 1.858 84 A HA -0.204 4.092 4.320 -0.040 0.000 0.216 84 A C 1.917 179.398 177.584 -0.173 0.000 1.190 84 A CA 1.741 53.641 52.037 -0.228 0.000 0.617 84 A CB -0.652 18.219 19.000 -0.216 0.000 0.827 84 A HN 0.622 nan 8.150 nan 0.000 0.443 85 E N -0.638 119.472 120.200 -0.151 0.000 2.085 85 E HA -0.233 4.093 4.350 -0.040 0.000 0.194 85 E C 2.034 178.568 176.600 -0.111 0.000 0.994 85 E CA 1.362 57.697 56.400 -0.109 0.000 0.801 85 E CB -0.138 29.507 29.700 -0.092 0.000 0.743 85 E HN 0.780 nan 8.360 nan 0.000 0.453 86 E N 0.547 120.660 120.200 -0.145 0.000 2.013 86 E HA -0.234 4.092 4.350 -0.040 0.000 0.202 86 E C 2.054 178.575 176.600 -0.132 0.000 1.018 86 E CA 1.062 57.380 56.400 -0.137 0.000 0.834 86 E CB -0.140 29.452 29.700 -0.179 0.000 0.770 86 E HN 0.067 nan 8.360 nan 0.000 0.459 87 L N 0.683 121.795 121.223 -0.186 0.000 2.089 87 L HA -0.262 4.055 4.340 -0.040 0.000 0.213 87 L C 2.237 179.034 176.870 -0.123 0.000 1.079 87 L CA 1.753 56.492 54.840 -0.167 0.000 0.758 87 L CB -0.664 41.279 42.059 -0.193 0.000 0.891 87 L HN 0.383 nan 8.230 nan 0.000 0.433 88 C N -0.558 118.685 119.300 -0.095 0.000 2.425 88 C HA -0.132 4.305 4.460 -0.040 0.000 0.277 88 C C 2.713 177.678 174.990 -0.042 0.000 1.280 88 C CA 1.098 60.085 59.018 -0.053 0.000 1.744 88 C CB -1.356 26.359 27.740 -0.042 0.000 1.989 88 C HN 0.719 nan 8.230 nan 0.000 0.491 89 N N 0.925 119.594 118.700 -0.051 0.000 2.109 89 N HA -0.146 4.571 4.740 -0.040 0.000 0.188 89 N C 1.767 177.259 175.510 -0.030 0.000 1.034 89 N CA 1.777 54.805 53.050 -0.037 0.000 0.846 89 N CB -0.377 38.086 38.487 -0.040 0.000 1.010 89 N HN 0.540 nan 8.380 nan 0.000 0.425 90 E N 0.396 120.571 120.200 -0.041 0.000 2.086 90 E HA -0.154 4.172 4.350 -0.040 0.000 0.200 90 E C 1.750 178.340 176.600 -0.017 0.000 1.012 90 E CA 1.366 57.748 56.400 -0.029 0.000 0.812 90 E CB -0.283 29.391 29.700 -0.043 0.000 0.743 90 E HN 0.279 nan 8.360 nan 0.000 0.453 91 L N -0.507 120.698 121.223 -0.031 0.000 2.554 91 L HA 0.248 4.564 4.340 -0.040 0.000 0.226 91 L C 1.385 178.264 176.870 0.015 0.000 1.137 91 L CA 1.110 55.952 54.840 0.004 0.000 0.863 91 L CB -0.258 41.802 42.059 0.002 0.000 0.985 91 L HN 0.382 nan 8.230 nan 0.000 0.451 92 G N 0.701 109.502 108.800 0.002 0.000 2.272 92 G HA2 -0.273 3.663 3.960 -0.040 0.000 0.280 92 G HA3 -0.273 3.663 3.960 -0.040 0.000 0.280 92 G C 0.250 175.156 174.900 0.010 0.000 1.067 92 G CA 0.764 45.868 45.100 0.006 0.000 0.902 92 G HN 0.493 nan 8.290 nan 0.000 0.500 93 I N -3.905 116.670 120.570 0.008 0.000 3.322 93 I HA 0.722 4.868 4.170 -0.040 0.000 0.313 93 I C -0.361 175.760 176.117 0.006 0.000 1.129 93 I CA -1.686 59.622 61.300 0.014 0.000 0.963 93 I CB 2.076 40.093 38.000 0.028 0.000 1.273 93 I HN 0.043 nan 8.210 nan 0.000 0.473 94 N N 1.143 119.851 118.700 0.012 0.000 2.417 94 N HA 0.376 5.092 4.740 -0.040 0.000 0.300 94 N C 0.584 176.102 175.510 0.013 0.000 1.102 94 N CA -0.624 52.431 53.050 0.008 0.000 0.886 94 N CB 2.257 40.750 38.487 0.011 0.000 1.203 94 N HN 0.812 nan 8.380 nan 0.000 0.496 95 L N 1.704 122.929 121.223 0.004 0.000 2.137 95 L HA -0.202 4.114 4.340 -0.040 0.000 0.213 95 L C 2.048 178.936 176.870 0.031 0.000 1.085 95 L CA 1.372 56.218 54.840 0.009 0.000 0.760 95 L CB -0.231 41.825 42.059 -0.004 0.000 0.893 95 L HN 0.690 nan 8.230 nan 0.000 0.434 96 E N 0.347 120.564 120.200 0.028 0.000 2.265 96 E HA -0.224 4.103 4.350 -0.040 0.000 0.196 96 E C 1.656 178.283 176.600 0.044 0.000 0.996 96 E CA 1.140 57.562 56.400 0.035 0.000 0.832 96 E CB 0.037 29.753 29.700 0.026 0.000 0.756 96 E HN 0.503 nan 8.360 nan 0.000 0.491 97 Q N -0.466 119.361 119.800 0.044 0.000 2.222 97 Q HA 0.200 4.517 4.340 -0.040 0.000 0.206 97 Q C -0.770 175.273 176.000 0.071 0.000 0.877 97 Q CA -0.240 55.593 55.803 0.050 0.000 0.958 97 Q CB 1.253 30.017 28.738 0.043 0.000 1.075 97 Q HN 0.019 nan 8.270 nan 0.000 0.483 98 V N 0.825 120.791 119.914 0.087 0.000 2.483 98 V HA 0.615 4.712 4.120 -0.040 0.000 0.295 98 V C -0.285 175.915 176.094 0.178 0.000 1.035 98 V CA -0.911 61.467 62.300 0.130 0.000 0.896 98 V CB 1.592 33.486 31.823 0.119 0.000 0.986 98 V HN 0.164 nan 8.190 nan 0.000 0.447 99 A N 4.568 127.528 122.820 0.233 0.000 2.271 99 A HA 0.748 5.044 4.320 -0.040 0.000 0.317 99 A C -1.321 176.602 177.584 0.566 0.000 1.245 99 A CA -0.375 51.871 52.037 0.349 0.000 0.857 99 A CB 0.466 19.557 19.000 0.152 0.000 1.175 99 A HN 0.810 nan 8.150 nan 0.000 0.512 100 Y N 2.201 122.740 120.300 0.397 0.000 2.425 100 Y HA 0.675 5.201 4.550 -0.040 0.000 0.344 100 Y C -0.925 174.957 175.900 -0.031 0.000 0.969 100 Y CA -1.357 56.885 58.100 0.237 0.000 1.052 100 Y CB 1.562 40.098 38.460 0.127 0.000 1.215 100 Y HN 0.687 nan 8.280 nan 0.000 0.451 101 I N 5.429 125.447 120.570 -0.919 0.000 2.436 101 I HA 0.852 4.998 4.170 -0.040 0.000 0.289 101 I C -0.603 174.898 176.117 -1.026 0.000 1.010 101 I CA -0.265 60.415 61.300 -1.032 0.000 1.098 101 I CB 1.221 38.544 38.000 -1.129 0.000 1.266 101 I HN 0.800 nan 8.210 nan 0.000 0.434 102 G N 4.496 112.910 108.800 -0.642 0.000 2.682 102 G HA2 0.354 4.290 3.960 -0.040 0.000 0.290 102 G HA3 0.354 4.290 3.960 -0.040 0.000 0.290 102 G C -1.001 173.805 174.900 -0.156 0.000 1.425 102 G CA -0.143 44.745 45.100 -0.353 0.000 0.807 102 G HN 0.612 nan 8.290 nan 0.000 0.482 103 D N -1.444 118.918 120.400 -0.063 0.000 2.516 103 D HA 0.190 4.807 4.640 -0.040 0.000 0.241 103 D C -0.501 175.790 176.300 -0.014 0.000 1.246 103 D CA 0.120 54.093 54.000 -0.045 0.000 0.808 103 D CB 1.197 41.974 40.800 -0.037 0.000 1.147 103 D HN 0.244 nan 8.370 nan 0.000 0.527 104 D N -0.359 120.054 120.400 0.022 0.000 2.812 104 D HA 0.310 4.926 4.640 -0.040 0.000 0.318 104 D C 1.519 177.867 176.300 0.080 0.000 1.234 104 D CA -0.618 53.410 54.000 0.048 0.000 0.989 104 D CB 1.352 42.176 40.800 0.042 0.000 1.442 104 D HN -0.156 nan 8.370 nan 0.000 0.537 105 L N 0.756 122.037 121.223 0.097 0.000 2.043 105 L HA -0.213 4.103 4.340 -0.040 0.000 0.212 105 L C 1.854 178.757 176.870 0.055 0.000 1.075 105 L CA 1.604 56.495 54.840 0.084 0.000 0.752 105 L CB -0.727 41.372 42.059 0.066 0.000 0.891 105 L HN 0.430 nan 8.230 nan 0.000 0.432 106 N N -1.401 117.330 118.700 0.052 0.000 2.512 106 N HA -0.172 4.545 4.740 -0.040 0.000 0.183 106 N C 0.949 176.494 175.510 0.059 0.000 1.073 106 N CA 1.154 54.229 53.050 0.041 0.000 0.911 106 N CB -0.467 38.041 38.487 0.035 0.000 0.964 106 N HN 0.377 nan 8.380 nan 0.000 0.447 107 D N 0.105 120.563 120.400 0.096 0.000 2.366 107 D HA 0.187 4.803 4.640 -0.040 0.000 0.205 107 D C 1.689 178.073 176.300 0.139 0.000 1.022 107 D CA 0.465 54.569 54.000 0.174 0.000 0.868 107 D CB 0.186 41.123 40.800 0.228 0.000 0.953 107 D HN 0.350 nan 8.370 nan 0.000 0.514 108 A N 1.984 124.854 122.820 0.083 0.000 1.865 108 A HA -0.244 4.052 4.320 -0.040 0.000 0.217 108 A C 2.083 179.693 177.584 0.043 0.000 1.191 108 A CA 1.457 53.533 52.037 0.064 0.000 0.623 108 A CB -0.403 18.624 19.000 0.044 0.000 0.826 108 A HN 0.099 nan 8.150 nan 0.000 0.444 109 K N -1.042 119.367 120.400 0.015 0.000 2.103 109 K HA -0.139 4.158 4.320 -0.040 0.000 0.207 109 K C 1.912 178.504 176.600 -0.013 0.000 1.048 109 K CA 1.440 57.724 56.287 -0.005 0.000 0.930 109 K CB -0.343 32.143 32.500 -0.024 0.000 0.716 109 K HN 0.411 nan 8.250 nan 0.000 0.444 110 L N 1.226 122.430 121.223 -0.031 0.000 2.072 110 L HA -0.061 4.255 4.340 -0.040 0.000 0.205 110 L C 1.817 178.698 176.870 0.018 0.000 1.079 110 L CA 1.346 56.132 54.840 -0.090 0.000 0.752 110 L CB -0.338 41.537 42.059 -0.306 0.000 0.906 110 L HN 0.098 nan 8.230 nan 0.000 0.436 111 L N -0.446 120.857 121.223 0.132 0.000 2.081 111 L HA -0.270 4.046 4.340 -0.040 0.000 0.212 111 L C 2.338 179.273 176.870 0.109 0.000 1.080 111 L CA 1.543 56.496 54.840 0.188 0.000 0.754 111 L CB -0.473 41.683 42.059 0.162 0.000 0.893 111 L HN 0.228 nan 8.230 nan 0.000 0.433 112 K N -0.839 119.601 120.400 0.066 0.000 2.432 112 K HA -0.005 4.291 4.320 -0.040 0.000 0.196 112 K C 1.663 178.286 176.600 0.039 0.000 1.038 112 K CA 0.473 56.788 56.287 0.047 0.000 0.986 112 K CB 0.239 32.756 32.500 0.030 0.000 0.782 112 K HN 0.091 nan 8.250 nan 0.000 0.485 113 R N -0.013 120.507 120.500 0.033 0.000 2.437 113 R HA 0.118 4.434 4.340 -0.040 0.000 0.257 113 R C 0.354 176.674 176.300 0.034 0.000 0.927 113 R CA 0.142 56.254 56.100 0.020 0.000 1.078 113 R CB 0.233 30.529 30.300 -0.007 0.000 1.161 113 R HN 0.054 nan 8.270 nan 0.000 0.529 114 V N -3.042 116.912 119.914 0.066 0.000 2.973 114 V HA 0.632 4.729 4.120 -0.040 0.000 0.314 114 V C 1.474 177.627 176.094 0.098 0.000 1.066 114 V CA -0.317 62.039 62.300 0.092 0.000 1.021 114 V CB 1.272 33.188 31.823 0.155 0.000 1.076 114 V HN 0.084 nan 8.190 nan 0.000 0.462 115 G N 1.093 109.952 108.800 0.098 0.000 2.402 115 G HA2 0.105 4.041 3.960 -0.040 0.000 0.216 115 G HA3 0.105 4.041 3.960 -0.040 0.000 0.216 115 G C 0.543 175.504 174.900 0.102 0.000 1.162 115 G CA 0.580 45.730 45.100 0.084 0.000 0.777 115 G HN 0.660 nan 8.290 nan 0.000 0.539 116 I N 0.633 121.291 120.570 0.147 0.000 2.468 116 I HA 0.507 4.653 4.170 -0.040 0.000 0.285 116 I C -0.547 175.746 176.117 0.292 0.000 1.039 116 I CA -0.855 60.556 61.300 0.184 0.000 1.074 116 I CB 2.209 40.293 38.000 0.139 0.000 1.228 116 I HN 0.066 nan 8.210 nan 0.000 0.436 117 A N 4.696 127.657 122.820 0.236 0.000 2.292 117 A HA 0.847 5.143 4.320 -0.040 0.000 0.319 117 A C 0.090 177.763 177.584 0.149 0.000 1.206 117 A CA -0.434 51.721 52.037 0.196 0.000 0.835 117 A CB 1.076 20.158 19.000 0.136 0.000 1.164 117 A HN 0.822 nan 8.150 nan 0.000 0.505 118 G N 0.275 109.021 108.800 -0.091 0.000 2.452 118 G HA2 0.583 4.520 3.960 -0.040 0.000 0.324 118 G HA3 0.583 4.520 3.960 -0.040 0.000 0.324 118 G C -1.309 173.386 174.900 -0.342 0.000 1.214 118 G CA -0.483 44.447 45.100 -0.284 0.000 0.947 118 G HN 0.917 nan 8.290 nan 0.000 0.478 119 V N 3.103 122.899 119.914 -0.196 0.000 2.668 119 V HA 0.382 4.478 4.120 -0.040 0.000 0.304 119 V C -2.299 173.718 176.094 -0.128 0.000 1.071 119 V CA -1.455 60.750 62.300 -0.158 0.000 0.894 119 V CB 2.588 34.359 31.823 -0.086 0.000 1.008 119 V HN 0.604 nan 8.190 nan 0.000 0.425 120 P HA 0.155 nan 4.420 nan 0.000 0.270 120 P C 0.656 177.910 177.300 -0.076 0.000 1.223 120 P CA 0.031 63.077 63.100 -0.089 0.000 0.785 120 P CB 0.774 32.444 31.700 -0.051 0.000 0.923 121 A N 1.508 124.280 122.820 -0.081 0.000 2.070 121 A HA -0.138 4.158 4.320 -0.040 0.000 0.220 121 A C 1.849 179.421 177.584 -0.020 0.000 1.159 121 A CA 1.926 53.934 52.037 -0.048 0.000 0.656 121 A CB -1.469 17.502 19.000 -0.049 0.000 0.800 121 A HN 0.590 nan 8.150 nan 0.000 0.453 122 S N -0.535 115.150 115.700 -0.025 0.000 2.562 122 S HA 0.488 4.934 4.470 -0.040 0.000 0.221 122 S C 0.963 175.546 174.600 -0.028 0.000 0.975 122 S CA 0.240 58.430 58.200 -0.018 0.000 0.918 122 S CB -0.559 62.634 63.200 -0.011 0.000 0.772 122 S HN 0.782 nan 8.310 nan 0.000 0.531 123 A N 2.712 125.507 122.820 -0.041 0.000 2.346 123 A HA 0.594 4.890 4.320 -0.040 0.000 0.252 123 A C -2.481 175.045 177.584 -0.097 0.000 1.089 123 A CA -1.625 50.373 52.037 -0.066 0.000 0.797 123 A CB -0.449 18.507 19.000 -0.074 0.000 1.047 123 A HN 0.246 nan 8.150 nan 0.000 0.494 124 P HA 0.067 nan 4.420 nan 0.000 0.267 124 P C 0.646 177.735 177.300 -0.351 0.000 1.200 124 P CA -0.029 62.878 63.100 -0.323 0.000 0.772 124 P CB 0.157 31.477 31.700 -0.634 0.000 0.855 125 F N 2.721 122.454 119.950 -0.361 0.000 2.161 125 F HA -0.274 4.257 4.527 0.006 0.000 0.300 125 F C 1.655 177.369 175.800 -0.144 0.000 1.089 125 F CA 1.135 59.020 58.000 -0.190 0.000 1.282 125 F CB -1.447 37.502 39.000 -0.083 0.000 1.010 125 F HN 0.324 nan 8.300 nan 0.000 0.485 126 Y N -0.618 119.094 120.300 -0.980 0.000 2.509 126 Y HA 0.118 4.642 4.550 -0.043 0.000 0.293 126 Y C 1.886 177.589 175.900 -0.328 0.000 1.133 126 Y CA -0.068 57.532 58.100 -0.833 0.000 1.283 126 Y CB -1.127 36.876 38.460 -0.763 0.000 1.001 126 Y HN 0.117 nan 8.280 nan 0.000 0.555 127 I N 0.750 121.207 120.570 -0.189 0.000 2.494 127 I HA -0.052 4.094 4.170 -0.040 0.000 0.250 127 I C 2.348 178.432 176.117 -0.055 0.000 1.112 127 I CA 0.728 61.999 61.300 -0.049 0.000 1.438 127 I CB -1.052 36.917 38.000 -0.052 0.000 1.111 127 I HN 0.222 nan 8.210 nan 0.000 0.431 128 R N 1.222 121.674 120.500 -0.080 0.000 2.127 128 R HA -0.160 4.156 4.340 -0.040 0.000 0.238 128 R C 2.195 178.510 176.300 0.025 0.000 1.134 128 R CA 1.289 57.378 56.100 -0.017 0.000 0.975 128 R CB -0.306 30.001 30.300 0.013 0.000 0.865 128 R HN 0.486 nan 8.270 nan 0.000 0.447 129 R N 0.716 121.229 120.500 0.021 0.000 2.307 129 R HA -0.013 4.303 4.340 -0.040 0.000 0.199 129 R C 1.582 177.909 176.300 0.045 0.000 1.000 129 R CA 0.780 56.912 56.100 0.054 0.000 1.023 129 R CB -0.223 30.118 30.300 0.069 0.000 0.908 129 R HN 0.234 nan 8.270 nan 0.000 0.473 130 L N 0.687 121.928 121.223 0.030 0.000 2.418 130 L HA 0.096 4.412 4.340 -0.040 0.000 0.218 130 L C 1.079 177.981 176.870 0.053 0.000 1.125 130 L CA -0.062 54.802 54.840 0.041 0.000 0.835 130 L CB -0.122 41.960 42.059 0.039 0.000 0.953 130 L HN 0.090 nan 8.230 nan 0.000 0.454 131 S N 0.071 115.800 115.700 0.048 0.000 2.549 131 S HA 0.007 4.454 4.470 -0.040 0.000 0.286 131 S C 1.364 176.017 174.600 0.089 0.000 1.314 131 S CA 0.186 58.422 58.200 0.059 0.000 1.062 131 S CB 0.714 63.940 63.200 0.043 0.000 0.865 131 S HN 0.431 nan 8.310 nan 0.000 0.498 132 T N 2.201 116.819 114.554 0.107 0.000 3.040 132 T HA 0.284 4.610 4.350 -0.040 0.000 0.250 132 T C 0.612 175.382 174.700 0.118 0.000 1.058 132 T CA -0.080 62.084 62.100 0.106 0.000 0.988 132 T CB -0.586 68.343 68.868 0.102 0.000 0.993 132 T HN 0.652 nan 8.240 nan 0.000 0.519 133 I N -2.299 118.356 120.570 0.142 0.000 2.934 133 I HA 0.758 4.904 4.170 -0.040 0.000 0.306 133 I C -0.963 175.265 176.117 0.186 0.000 1.110 133 I CA -1.971 59.423 61.300 0.157 0.000 1.019 133 I CB 1.776 39.863 38.000 0.146 0.000 1.227 133 I HN -0.080 nan 8.210 nan 0.000 0.434 134 F N 5.330 125.314 119.950 0.056 0.000 2.445 134 F HA 0.592 5.092 4.527 -0.045 0.000 0.359 134 F C -1.131 174.702 175.800 0.055 0.000 1.101 134 F CA -0.355 57.673 58.000 0.047 0.000 1.177 134 F CB 0.596 39.615 39.000 0.032 0.000 1.110 134 F HN 0.322 nan 8.300 nan 0.000 0.522 135 L N 6.990 127.824 121.223 -0.648 0.000 2.313 135 L HA 0.314 4.631 4.340 -0.040 0.000 0.283 135 L C 1.087 177.386 176.870 -0.952 0.000 1.013 135 L CA -0.441 54.028 54.840 -0.619 0.000 0.816 135 L CB 1.802 43.715 42.059 -0.243 0.000 1.236 135 L HN 0.701 nan 8.230 nan 0.000 0.419 136 E N 2.523 122.272 120.200 -0.752 0.000 2.170 136 E HA 0.006 4.333 4.350 -0.040 0.000 0.191 136 E C 0.139 176.624 176.600 -0.192 0.000 0.981 136 E CA 0.564 56.689 56.400 -0.458 0.000 0.830 136 E CB 0.540 30.169 29.700 -0.118 0.000 0.775 136 E HN 0.504 nan 8.360 nan 0.000 0.470 137 K N 0.776 121.085 120.400 -0.152 0.000 2.098 137 K HA 0.300 4.597 4.320 -0.040 0.000 0.257 137 K C -0.080 176.488 176.600 -0.053 0.000 0.999 137 K CA -0.471 55.776 56.287 -0.066 0.000 0.924 137 K CB 1.273 33.752 32.500 -0.034 0.000 1.028 137 K HN -0.041 nan 8.250 nan 0.000 0.466 138 R N -0.000 120.488 120.500 -0.019 0.000 2.549 138 R HA 0.217 4.533 4.340 -0.040 0.000 0.267 138 R C 0.424 176.731 176.300 0.013 0.000 1.045 138 R CA -0.680 55.416 56.100 -0.008 0.000 1.115 138 R CB 0.648 30.948 30.300 0.001 0.000 1.121 138 R HN 0.755 nan 8.270 nan 0.000 0.543 139 G N -0.535 108.277 108.800 0.020 0.000 2.391 139 G HA2 0.257 4.193 3.960 -0.040 0.000 0.234 139 G HA3 0.257 4.193 3.960 -0.040 0.000 0.234 139 G C 0.906 175.844 174.900 0.065 0.000 1.284 139 G CA 0.379 45.510 45.100 0.053 0.000 0.873 139 G HN 0.781 nan 8.290 nan 0.000 0.549 140 G N 1.159 110.018 108.800 0.098 0.000 2.184 140 G HA2 -0.276 3.660 3.960 -0.040 0.000 0.264 140 G HA3 -0.276 3.660 3.960 -0.040 0.000 0.264 140 G C 0.770 175.712 174.900 0.069 0.000 0.975 140 G CA 0.743 45.900 45.100 0.095 0.000 0.642 140 G HN 0.721 nan 8.290 nan 0.000 0.536 141 E N -0.172 120.060 120.200 0.053 0.000 2.463 141 E HA 0.409 4.735 4.350 -0.040 0.000 0.193 141 E C 1.594 178.214 176.600 0.032 0.000 1.041 141 E CA 0.287 56.709 56.400 0.036 0.000 0.879 141 E CB 0.189 29.903 29.700 0.023 0.000 0.997 141 E HN 1.373 nan 8.360 nan 0.000 0.478 142 G N 1.168 109.992 108.800 0.040 0.000 2.141 142 G HA2 -0.255 3.681 3.960 -0.040 0.000 0.195 142 G HA3 -0.255 3.681 3.960 -0.040 0.000 0.195 142 G C 0.726 175.653 174.900 0.045 0.000 1.012 142 G CA 0.227 45.347 45.100 0.034 0.000 0.696 142 G HN 0.285 nan 8.290 nan 0.000 0.508 143 V N -0.192 119.760 119.914 0.063 0.000 2.667 143 V HA 0.098 4.195 4.120 -0.040 0.000 0.252 143 V C 2.188 178.363 176.094 0.135 0.000 1.065 143 V CA 2.532 64.870 62.300 0.064 0.000 1.083 143 V CB -0.412 31.432 31.823 0.035 0.000 0.692 143 V HN 0.619 nan 8.190 nan 0.000 0.468 144 F N 1.586 121.549 119.950 0.021 0.000 2.134 144 F HA -0.125 4.377 4.527 -0.041 0.000 0.299 144 F C 2.494 178.357 175.800 0.106 0.000 1.097 144 F CA 2.326 60.373 58.000 0.079 0.000 1.264 144 F CB -0.505 38.440 39.000 -0.092 0.000 1.001 144 F HN 0.075 nan 8.300 nan 0.000 0.479 145 R N 0.565 121.035 120.500 -0.051 0.000 2.083 145 R HA -0.240 4.076 4.340 -0.040 0.000 0.237 145 R C 2.392 178.647 176.300 -0.076 0.000 1.137 145 R CA 2.029 58.072 56.100 -0.095 0.000 0.951 145 R CB -0.675 29.637 30.300 0.020 0.000 0.851 145 R HN 0.525 nan 8.270 nan 0.000 0.434 146 E N -0.516 119.674 120.200 -0.016 0.000 2.058 146 E HA -0.245 4.081 4.350 -0.040 0.000 0.194 146 E C 1.789 178.388 176.600 -0.001 0.000 0.997 146 E CA 1.477 57.871 56.400 -0.011 0.000 0.801 146 E CB -0.262 29.436 29.700 -0.004 0.000 0.746 146 E HN 0.344 nan 8.360 nan 0.000 0.450 147 F N 1.003 120.864 119.950 -0.149 0.000 2.069 147 F HA -0.207 4.297 4.527 -0.038 0.000 0.298 147 F C 2.119 177.811 175.800 -0.179 0.000 1.113 147 F CA 1.381 59.296 58.000 -0.142 0.000 1.214 147 F CB -0.622 38.313 39.000 -0.108 0.000 0.978 147 F HN -0.110 nan 8.300 nan 0.000 0.474 148 V N 0.458 120.155 119.914 -0.363 0.000 2.343 148 V HA -0.283 3.813 4.120 -0.040 0.000 0.247 148 V C 2.303 178.212 176.094 -0.309 0.000 1.051 148 V CA 2.275 64.316 62.300 -0.431 0.000 1.036 148 V CB -0.711 30.866 31.823 -0.411 0.000 0.654 148 V HN 0.343 nan 8.190 nan 0.000 0.451 149 E N -0.201 119.860 120.200 -0.233 0.000 2.110 149 E HA -0.227 4.099 4.350 -0.040 0.000 0.193 149 E C 2.306 178.763 176.600 -0.238 0.000 0.988 149 E CA 1.140 57.384 56.400 -0.260 0.000 0.804 149 E CB -0.100 29.477 29.700 -0.205 0.000 0.745 149 E HN 0.574 nan 8.360 nan 0.000 0.458 150 K N 0.319 120.599 120.400 -0.199 0.000 2.031 150 K HA -0.070 4.226 4.320 -0.040 0.000 0.205 150 K C 2.214 178.692 176.600 -0.204 0.000 1.049 150 K CA 0.838 57.030 56.287 -0.160 0.000 0.939 150 K CB -0.059 32.388 32.500 -0.088 0.000 0.717 150 K HN -0.037 nan 8.250 nan 0.000 0.438 151 V N 1.934 121.650 119.914 -0.330 0.000 2.332 151 V HA -0.222 3.874 4.120 -0.040 0.000 0.248 151 V C 1.948 177.909 176.094 -0.223 0.000 1.055 151 V CA 1.650 63.744 62.300 -0.343 0.000 1.038 151 V CB -0.326 31.142 31.823 -0.593 0.000 0.651 151 V HN 0.296 nan 8.190 nan 0.000 0.450 152 L N 0.036 121.125 121.223 -0.223 0.000 2.592 152 L HA 0.336 4.652 4.340 -0.040 0.000 0.227 152 L C 1.574 178.339 176.870 -0.175 0.000 1.127 152 L CA 0.606 55.344 54.840 -0.170 0.000 0.884 152 L CB -0.507 41.460 42.059 -0.154 0.000 1.065 152 L HN 0.527 nan 8.230 nan 0.000 0.457 153 G N 1.409 110.101 108.800 -0.180 0.000 2.305 153 G HA2 -0.268 3.668 3.960 -0.040 0.000 0.287 153 G HA3 -0.268 3.668 3.960 -0.040 0.000 0.287 153 G C 0.312 175.085 174.900 -0.212 0.000 1.036 153 G CA -0.257 44.747 45.100 -0.160 0.000 0.887 153 G HN 0.192 nan 8.290 nan 0.000 0.505 154 I N 1.091 121.466 120.570 -0.324 0.000 2.741 154 I HA 0.099 4.245 4.170 -0.040 0.000 0.288 154 I C 0.789 176.712 176.117 -0.323 0.000 1.192 154 I CA 0.184 61.192 61.300 -0.487 0.000 1.426 154 I CB -0.504 36.956 38.000 -0.899 0.000 1.367 154 I HN 0.621 nan 8.210 nan 0.000 0.563 155 N N 5.239 123.794 118.700 -0.242 0.000 3.167 155 N HA 0.282 4.998 4.740 -0.040 0.000 0.323 155 N C 0.432 175.919 175.510 -0.038 0.000 1.478 155 N CA -0.862 52.115 53.050 -0.122 0.000 0.753 155 N CB 0.409 38.848 38.487 -0.080 0.000 1.721 155 N HN 0.218 nan 8.380 nan 0.000 0.618 156 L N 0.076 121.301 121.223 0.003 0.000 2.042 156 L HA -0.035 4.281 4.340 -0.040 0.000 0.210 156 L C 1.620 178.592 176.870 0.169 0.000 1.076 156 L CA 2.048 56.941 54.840 0.088 0.000 0.749 156 L CB -1.042 41.047 42.059 0.049 0.000 0.893 156 L HN 0.643 nan 8.230 nan 0.000 0.432 157 E N -0.035 120.217 120.200 0.087 0.000 2.085 157 E HA -0.201 4.125 4.350 -0.040 0.000 0.194 157 E C 1.947 178.608 176.600 0.102 0.000 0.994 157 E CA 1.447 57.897 56.400 0.083 0.000 0.801 157 E CB -0.436 29.288 29.700 0.040 0.000 0.743 157 E HN 0.547 nan 8.360 nan 0.000 0.453 158 D N -0.261 120.183 120.400 0.075 0.000 2.123 158 D HA -0.175 4.442 4.640 -0.040 0.000 0.196 158 D C 1.819 178.309 176.300 0.317 0.000 0.992 158 D CA 0.807 54.873 54.000 0.110 0.000 0.833 158 D CB -0.382 40.335 40.800 -0.138 0.000 0.954 158 D HN 0.188 nan 8.370 nan 0.000 0.455 159 F N 1.670 121.724 119.950 0.172 0.000 2.102 159 F HA -0.140 4.363 4.527 -0.039 0.000 0.298 159 F C 2.215 178.129 175.800 0.188 0.000 1.105 159 F CA 1.145 59.309 58.000 0.272 0.000 1.239 159 F CB -0.365 38.737 39.000 0.172 0.000 0.991 159 F HN -0.170 nan 8.300 nan 0.000 0.474 160 I N 0.434 121.054 120.570 0.084 0.000 2.454 160 I HA -0.260 3.886 4.170 -0.040 0.000 0.254 160 I C 2.534 178.608 176.117 -0.071 0.000 1.156 160 I CA 1.108 62.371 61.300 -0.062 0.000 1.433 160 I CB -0.776 37.273 38.000 0.082 0.000 1.082 160 I HN 0.293 nan 8.210 nan 0.000 0.432 161 A N 0.236 123.066 122.820 0.018 0.000 2.016 161 A HA -0.051 4.245 4.320 -0.040 0.000 0.217 161 A C 2.243 179.844 177.584 0.028 0.000 1.162 161 A CA 1.374 53.431 52.037 0.034 0.000 0.662 161 A CB -0.516 18.529 19.000 0.075 0.000 0.812 161 A HN 0.352 nan 8.150 nan 0.000 0.450 162 V N -1.858 118.079 119.914 0.039 0.000 3.590 162 V HA 0.199 4.295 4.120 -0.040 0.000 0.265 162 V C 1.506 177.548 176.094 -0.088 0.000 1.239 162 V CA 0.935 63.262 62.300 0.045 0.000 1.117 162 V CB -0.605 31.331 31.823 0.188 0.000 0.818 162 V HN 0.595 nan 8.190 nan 0.000 0.451 163 I N -2.012 118.424 120.570 -0.222 0.000 3.914 163 I HA 0.400 4.546 4.170 -0.040 0.000 0.333 163 I C 0.868 176.886 176.117 -0.165 0.000 1.449 163 I CA -0.315 60.832 61.300 -0.255 0.000 1.135 163 I CB -0.240 37.484 38.000 -0.460 0.000 1.073 163 I HN 0.239 nan 8.210 nan 0.000 0.401 164 Q N 0.000 119.734 119.800 -0.109 0.000 2.315 164 Q HA 0.000 4.316 4.340 -0.040 0.000 0.214 164 Q CA 0.000 55.762 55.803 -0.069 0.000 1.022 164 Q CB 0.000 28.712 28.738 -0.043 0.000 1.108 164 Q HN 0.000 nan 8.270 nan 0.000 0.481