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 2gzb_1_B DATA FIRST_RESID 0 DATA SEQUENCE MSVILDTKGE PVSNAADAYY LVPVSHGEGG LALAKVGNEA EPKAVVLDPH DATA SEQUENCE HRPGLTVRFE TPLAIAIITE SFFLNIKFVP SSSDSEVWDV SKQYPIGLAV DATA SEQUENCE KVTDTKSFVG PFRVEKEGEG YKIVYYPDRG QTGLDIGLVH RNDKYYLAAT DATA SEQUENCE EGEPFVFKIR KAT 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.199 176.300 -0.169 0.000 1.140 0 M CA 0.000 55.216 55.300 -0.140 0.000 0.988 0 M CB 0.000 32.545 32.600 -0.091 0.000 1.302 1 S N 1.340 116.952 115.700 -0.147 0.000 2.601 1 S HA 0.521 4.991 4.470 0.000 0.000 0.271 1 S C 0.383 174.874 174.600 -0.183 0.000 1.305 1 S CA -0.425 57.697 58.200 -0.131 0.000 1.022 1 S CB 1.906 65.056 63.200 -0.083 0.000 0.940 1 S HN 0.283 nan 8.310 nan 0.000 0.525 2 V N 3.466 123.282 119.914 -0.163 0.000 2.673 2 V HA 0.025 4.145 4.120 0.000 0.000 0.303 2 V C 0.334 176.330 176.094 -0.164 0.000 1.046 2 V CA 0.290 62.478 62.300 -0.187 0.000 1.126 2 V CB -0.119 31.631 31.823 -0.123 0.000 0.934 2 V HN 0.641 nan 8.190 nan 0.000 0.487 3 I N 5.990 126.401 120.570 -0.265 0.000 2.416 3 I HA 0.274 4.444 4.170 0.000 0.000 0.288 3 I C -0.083 175.861 176.117 -0.290 0.000 1.051 3 I CA 0.113 61.189 61.300 -0.372 0.000 1.375 3 I CB 0.589 38.196 38.000 -0.656 0.000 1.407 3 I HN 0.382 nan 8.210 nan 0.000 0.516 4 L N 5.755 126.894 121.223 -0.140 0.000 2.329 4 L HA 0.403 4.743 4.340 0.000 0.000 0.279 4 L C -0.259 176.594 176.870 -0.028 0.000 1.014 4 L CA -1.092 53.719 54.840 -0.048 0.000 0.814 4 L CB 1.574 43.653 42.059 0.034 0.000 1.257 4 L HN 0.584 nan 8.230 nan 0.000 0.424 5 D N -0.658 119.737 120.400 -0.008 0.000 2.414 5 D HA 0.015 4.655 4.640 0.000 0.000 0.251 5 D C 1.166 177.532 176.300 0.109 0.000 1.252 5 D CA -0.166 53.879 54.000 0.075 0.000 0.999 5 D CB 0.443 41.362 40.800 0.199 0.000 1.093 5 D HN 0.663 nan 8.370 nan 0.000 0.515 6 T N -3.480 111.156 114.554 0.137 0.000 3.098 6 T HA -0.079 4.271 4.350 0.000 0.000 0.266 6 T C 1.268 176.015 174.700 0.078 0.000 1.145 6 T CA 0.538 62.701 62.100 0.106 0.000 1.092 6 T CB -0.201 68.734 68.868 0.113 0.000 0.908 6 T HN 0.268 nan 8.240 nan 0.000 0.526 7 K N 0.503 120.953 120.400 0.083 0.000 2.393 7 K HA 0.242 4.562 4.320 0.000 0.000 0.193 7 K C 1.617 178.246 176.600 0.047 0.000 1.026 7 K CA 0.638 56.961 56.287 0.062 0.000 1.064 7 K CB 0.157 32.698 32.500 0.068 0.000 0.833 7 K HN 0.591 nan 8.250 nan 0.000 0.521 8 G N 1.759 110.588 108.800 0.049 0.000 2.157 8 G HA2 -0.170 3.791 3.960 0.000 0.000 0.239 8 G HA3 -0.170 3.791 3.960 0.000 0.000 0.239 8 G C -0.212 174.705 174.900 0.027 0.000 0.982 8 G CA -0.183 44.936 45.100 0.032 0.000 0.650 8 G HN 0.203 nan 8.290 nan 0.000 0.527 9 E N 1.029 121.253 120.200 0.041 0.000 2.266 9 E HA 0.414 4.764 4.350 0.000 0.000 0.277 9 E C -2.379 174.231 176.600 0.018 0.000 1.018 9 E CA -2.041 54.381 56.400 0.038 0.000 0.840 9 E CB 1.073 30.810 29.700 0.062 0.000 1.082 9 E HN 0.127 nan 8.360 nan 0.000 0.395 10 P HA -0.030 nan 4.420 nan 0.000 0.266 10 P C -0.299 176.978 177.300 -0.038 0.000 1.195 10 P CA 0.019 63.095 63.100 -0.040 0.000 0.768 10 P CB 0.460 32.144 31.700 -0.027 0.000 0.838 11 V N 3.649 123.470 119.914 -0.155 0.000 2.583 11 V HA 0.072 4.192 4.120 0.000 0.000 0.287 11 V C 0.704 176.743 176.094 -0.091 0.000 1.051 11 V CA 0.144 62.303 62.300 -0.236 0.000 1.010 11 V CB 0.814 32.281 31.823 -0.594 0.000 0.988 11 V HN 0.546 nan 8.190 nan 0.000 0.478 12 S N 3.687 119.447 115.700 0.100 0.000 2.576 12 S HA 0.140 4.610 4.470 0.000 0.000 0.276 12 S C 0.203 174.880 174.600 0.128 0.000 1.339 12 S CA -0.318 57.966 58.200 0.141 0.000 1.039 12 S CB 0.316 63.649 63.200 0.221 0.000 0.902 12 S HN 0.805 nan 8.310 nan 0.000 0.516 13 N N 1.285 120.045 118.700 0.100 0.000 2.422 13 N HA 0.377 5.117 4.740 0.000 0.000 0.264 13 N C 0.283 175.841 175.510 0.080 0.000 1.063 13 N CA 0.469 53.578 53.050 0.099 0.000 0.959 13 N CB 0.344 38.879 38.487 0.080 0.000 1.087 13 N HN 0.825 nan 8.380 nan 0.000 0.483 14 A N 1.535 124.401 122.820 0.077 0.000 2.872 14 A HA 0.095 4.415 4.320 0.000 0.000 0.273 14 A C 0.102 177.710 177.584 0.040 0.000 1.442 14 A CA 1.216 53.277 52.037 0.039 0.000 0.801 14 A CB -2.005 17.005 19.000 0.017 0.000 1.031 14 A HN 1.288 nan 8.150 nan 0.000 0.582 15 A N -1.315 121.547 122.820 0.069 0.000 2.610 15 A HA 0.708 5.028 4.320 0.000 0.000 0.291 15 A C -0.054 177.576 177.584 0.076 0.000 1.086 15 A CA 0.402 52.472 52.037 0.055 0.000 0.677 15 A CB 0.664 19.698 19.000 0.056 0.000 1.278 15 A HN 1.415 nan 8.150 nan 0.000 0.414 16 D N -1.421 118.979 120.400 0.000 0.000 4.556 16 D HA 0.129 4.769 4.640 0.000 0.000 0.303 16 D C -0.123 176.069 176.300 -0.180 0.000 2.368 16 D CA 1.635 55.574 54.000 -0.102 0.000 1.145 16 D CB -0.767 39.968 40.800 -0.109 0.000 1.097 16 D HN 1.996 nan 8.370 nan 0.000 1.280 17 A N -0.278 122.253 122.820 -0.482 0.000 2.547 17 A HA 0.691 5.011 4.320 0.000 0.000 0.297 17 A C -1.829 175.293 177.584 -0.770 0.000 1.056 17 A CA -0.603 51.176 52.037 -0.430 0.000 0.688 17 A CB 1.521 20.338 19.000 -0.305 0.000 1.282 17 A HN 0.394 nan 8.150 nan 0.000 0.400 18 Y N -0.248 119.922 120.300 -0.216 0.000 2.492 18 Y HA 0.590 5.140 4.550 0.000 0.000 0.346 18 Y C -0.778 174.969 175.900 -0.256 0.000 0.997 18 Y CA -0.558 57.455 58.100 -0.145 0.000 1.025 18 Y CB 1.759 40.245 38.460 0.044 0.000 1.263 18 Y HN 0.655 nan 8.280 nan 0.000 0.454 19 Y N 2.177 122.587 120.300 0.184 0.000 2.301 19 Y HA 0.442 4.993 4.550 0.000 0.000 0.325 19 Y C -0.095 175.896 175.900 0.151 0.000 1.203 19 Y CA -0.801 57.386 58.100 0.145 0.000 1.255 19 Y CB 0.725 39.256 38.460 0.120 0.000 1.232 19 Y HN 0.326 nan 8.280 nan 0.000 0.501 20 L N 4.118 125.492 121.223 0.253 0.000 2.287 20 L HA 0.343 4.684 4.340 0.000 0.000 0.280 20 L C -0.963 176.065 176.870 0.263 0.000 1.055 20 L CA -0.735 54.157 54.840 0.087 0.000 0.863 20 L CB 0.239 42.148 42.059 -0.250 0.000 1.245 20 L HN 0.359 nan 8.230 nan 0.000 0.432 21 V N 4.704 124.796 119.914 0.297 0.000 2.408 21 V HA 0.210 4.330 4.120 0.000 0.000 0.267 21 V C -1.936 174.328 176.094 0.283 0.000 1.047 21 V CA -1.688 60.763 62.300 0.251 0.000 0.937 21 V CB 0.833 32.764 31.823 0.181 0.000 0.999 21 V HN 0.522 nan 8.190 nan 0.000 0.472 22 P HA 0.084 nan 4.420 nan 0.000 0.266 22 P C 0.592 177.996 177.300 0.174 0.000 1.195 22 P CA 0.216 63.537 63.100 0.368 0.000 0.768 22 P CB 0.887 32.784 31.700 0.328 0.000 0.838 23 V N 0.104 120.082 119.914 0.108 0.000 3.137 23 V HA -0.022 4.098 4.120 0.000 0.000 0.236 23 V C 1.853 177.927 176.094 -0.032 0.000 1.260 23 V CA 1.272 63.580 62.300 0.013 0.000 1.244 23 V CB -0.821 30.979 31.823 -0.039 0.000 1.016 23 V HN 0.458 nan 8.190 nan 0.000 0.477 24 S N 1.592 117.239 115.700 -0.089 0.000 2.343 24 S HA -0.069 4.401 4.470 0.000 0.000 0.219 24 S C 0.797 175.293 174.600 -0.173 0.000 1.033 24 S CA 1.309 59.345 58.200 -0.272 0.000 1.014 24 S CB -0.848 61.963 63.200 -0.648 0.000 0.915 24 S HN 1.019 nan 8.310 nan 0.000 0.435 25 H N -2.267 116.845 119.070 0.069 0.000 2.969 25 H HA 0.540 5.096 4.556 0.000 0.000 0.304 25 H C -0.263 174.985 175.328 -0.134 0.000 1.400 25 H CA -0.972 55.059 56.048 -0.029 0.000 1.182 25 H CB 0.932 30.691 29.762 -0.006 0.000 1.865 25 H HN 0.919 nan 8.280 nan 0.000 0.512 26 G N 0.660 109.282 108.800 -0.295 0.000 2.742 26 G HA2 0.186 4.146 3.960 0.000 0.000 0.686 26 G HA3 0.186 4.146 3.960 0.000 0.000 0.686 26 G C -1.512 172.995 174.900 -0.656 0.000 1.220 26 G CA -0.414 44.151 45.100 -0.892 0.000 0.783 26 G HN 0.822 nan 8.290 nan 0.000 0.646 27 E N 0.207 119.877 120.200 -0.884 0.000 2.260 27 E HA 0.773 5.123 4.350 0.000 0.000 0.266 27 E C 0.284 176.808 176.600 -0.127 0.000 0.887 27 E CA 0.971 57.185 56.400 -0.309 0.000 0.777 27 E CB 1.354 30.967 29.700 -0.145 0.000 1.205 27 E HN 2.384 nan 8.360 nan 0.000 0.414 28 G N 1.679 110.443 108.800 -0.060 0.000 2.340 28 G HA2 0.391 4.351 3.960 0.000 0.000 0.527 28 G HA3 0.391 4.351 3.960 0.000 0.000 0.527 28 G C -0.178 174.738 174.900 0.026 0.000 1.381 28 G CA -0.445 44.654 45.100 -0.002 0.000 1.001 28 G HN 0.713 nan 8.290 nan 0.000 0.626 29 G N -1.113 107.723 108.800 0.061 0.000 2.537 29 G HA2 0.617 4.577 3.960 0.000 0.000 0.273 29 G HA3 0.617 4.577 3.960 0.000 0.000 0.273 29 G C 0.516 175.466 174.900 0.084 0.000 1.189 29 G CA -0.756 44.407 45.100 0.105 0.000 0.881 29 G HN 0.881 nan 8.290 nan 0.000 0.535 30 L N 0.556 121.864 121.223 0.142 0.000 2.485 30 L HA 0.402 4.742 4.340 0.000 0.000 0.275 30 L C 0.832 177.691 176.870 -0.019 0.000 1.207 30 L CA 0.288 55.199 54.840 0.119 0.000 0.855 30 L CB 0.665 42.925 42.059 0.334 0.000 1.114 30 L HN 0.684 nan 8.230 nan 0.000 0.485 31 A N 4.002 126.733 122.820 -0.148 0.000 2.602 31 A HA 0.757 5.077 4.320 0.000 0.000 0.290 31 A C -1.280 176.131 177.584 -0.288 0.000 1.114 31 A CA -0.675 51.180 52.037 -0.302 0.000 0.683 31 A CB 1.222 19.858 19.000 -0.606 0.000 1.281 31 A HN 0.530 nan 8.150 nan 0.000 0.416 32 L N 0.570 121.625 121.223 -0.280 0.000 2.309 32 L HA 0.747 5.087 4.340 0.000 0.000 0.282 32 L C 0.381 177.141 176.870 -0.184 0.000 1.036 32 L CA -0.359 54.367 54.840 -0.190 0.000 0.806 32 L CB 1.649 43.632 42.059 -0.126 0.000 1.220 32 L HN 0.957 nan 8.230 nan 0.000 0.429 33 A N 2.459 125.188 122.820 -0.152 0.000 2.515 33 A HA 0.768 5.088 4.320 0.000 0.000 0.296 33 A C -1.359 176.226 177.584 0.002 0.000 1.094 33 A CA -0.917 51.050 52.037 -0.116 0.000 0.718 33 A CB 1.567 20.421 19.000 -0.243 0.000 1.307 33 A HN 0.579 nan 8.150 nan 0.000 0.408 34 K N 0.536 120.958 120.400 0.036 0.000 2.322 34 K HA 0.473 4.793 4.320 0.000 0.000 0.283 34 K C -0.346 176.336 176.600 0.135 0.000 1.042 34 K CA -0.231 56.093 56.287 0.061 0.000 0.958 34 K CB 0.551 33.074 32.500 0.038 0.000 0.984 34 K HN 0.530 nan 8.250 nan 0.000 0.473 35 V N 1.027 120.998 119.914 0.096 0.000 2.398 35 V HA 0.649 4.769 4.120 0.000 0.000 0.286 35 V C 1.314 177.405 176.094 -0.006 0.000 1.026 35 V CA -0.351 61.964 62.300 0.025 0.000 0.868 35 V CB 0.390 32.204 31.823 -0.014 0.000 0.982 35 V HN 0.908 nan 8.190 nan 0.000 0.443 36 G N 4.528 113.306 108.800 -0.037 0.000 2.700 36 G HA2 -0.408 3.552 3.960 0.000 0.000 0.350 36 G HA3 -0.408 3.552 3.960 0.000 0.000 0.350 36 G C 0.709 175.613 174.900 0.006 0.000 1.250 36 G CA 1.386 46.476 45.100 -0.015 0.000 0.978 36 G HN 0.834 nan 8.290 nan 0.000 0.551 37 N N 1.647 120.356 118.700 0.014 0.000 2.336 37 N HA 0.116 4.856 4.740 0.000 0.000 0.189 37 N C 0.202 175.720 175.510 0.014 0.000 1.113 37 N CA -0.046 53.012 53.050 0.014 0.000 0.858 37 N CB 0.263 38.759 38.487 0.015 0.000 0.970 37 N HN 0.558 nan 8.380 nan 0.000 0.471 38 E N 0.467 120.677 120.200 0.016 0.000 2.414 38 E HA 0.052 4.402 4.350 0.000 0.000 0.263 38 E C 0.478 177.087 176.600 0.015 0.000 1.000 38 E CA -0.315 56.095 56.400 0.017 0.000 0.914 38 E CB 1.130 30.842 29.700 0.020 0.000 0.948 38 E HN 0.249 nan 8.360 nan 0.000 0.444 39 A N 3.650 126.478 122.820 0.014 0.000 1.956 39 A HA -0.018 4.302 4.320 0.000 0.000 0.212 39 A C 0.692 178.283 177.584 0.012 0.000 1.188 39 A CA 0.422 52.466 52.037 0.011 0.000 0.675 39 A CB 0.291 19.297 19.000 0.009 0.000 0.845 39 A HN 0.422 nan 8.150 nan 0.000 0.455 40 E N 1.474 121.682 120.200 0.014 0.000 2.194 40 E HA 0.316 4.666 4.350 0.000 0.000 0.284 40 E C -2.586 174.022 176.600 0.014 0.000 1.035 40 E CA -2.819 53.589 56.400 0.014 0.000 0.836 40 E CB 0.699 30.409 29.700 0.017 0.000 1.070 40 E HN 0.227 nan 8.360 nan 0.000 0.401 41 P HA 0.054 nan 4.420 nan 0.000 0.264 41 P C -0.307 176.993 177.300 0.001 0.000 1.229 41 P CA 0.235 63.335 63.100 -0.000 0.000 0.780 41 P CB 0.558 32.246 31.700 -0.019 0.000 0.808 42 K N 1.381 121.787 120.400 0.011 0.000 2.481 42 K HA 0.253 4.573 4.320 0.000 0.000 0.210 42 K C 0.582 177.181 176.600 -0.002 0.000 1.161 42 K CA -0.234 56.064 56.287 0.017 0.000 1.023 42 K CB 1.159 33.676 32.500 0.029 0.000 0.971 42 K HN 0.408 nan 8.250 nan 0.000 0.577 43 A N 1.701 124.519 122.820 -0.002 0.000 2.366 43 A HA 0.370 4.690 4.320 0.000 0.000 0.272 43 A C 0.111 177.625 177.584 -0.116 0.000 1.135 43 A CA -0.312 51.719 52.037 -0.010 0.000 0.804 43 A CB 0.506 19.596 19.000 0.149 0.000 1.064 43 A HN -0.022 nan 8.150 nan 0.000 0.499 44 V N 4.064 123.849 119.914 -0.215 0.000 2.432 44 V HA 0.423 4.543 4.120 0.000 0.000 0.271 44 V C 0.371 176.284 176.094 -0.303 0.000 1.046 44 V CA 0.026 62.138 62.300 -0.314 0.000 0.945 44 V CB 0.492 31.875 31.823 -0.733 0.000 0.992 44 V HN 0.935 nan 8.190 nan 0.000 0.471 45 V N 4.122 123.860 119.914 -0.293 0.000 3.040 45 V HA 0.696 4.816 4.120 0.000 0.000 0.312 45 V C -0.948 175.015 176.094 -0.218 0.000 1.115 45 V CA -1.174 60.918 62.300 -0.345 0.000 0.998 45 V CB 2.182 33.661 31.823 -0.573 0.000 1.042 45 V HN 0.441 nan 8.190 nan 0.000 0.433 46 L N 3.099 124.219 121.223 -0.171 0.000 2.276 46 L HA 0.655 4.995 4.340 0.000 0.000 0.286 46 L C -0.191 176.654 176.870 -0.042 0.000 1.061 46 L CA 0.494 55.280 54.840 -0.091 0.000 0.807 46 L CB 0.623 42.611 42.059 -0.118 0.000 1.177 46 L HN 0.936 nan 8.230 nan 0.000 0.429 47 D N 4.997 125.364 120.400 -0.055 0.000 2.549 47 D HA 0.359 4.999 4.640 0.000 0.000 0.251 47 D C -2.092 174.235 176.300 0.045 0.000 1.153 47 D CA -1.935 52.043 54.000 -0.037 0.000 0.861 47 D CB 2.629 43.294 40.800 -0.224 0.000 1.207 47 D HN 0.147 nan 8.370 nan 0.000 0.543 48 P HA -0.126 nan 4.420 nan 0.000 0.220 48 P C 0.788 178.013 177.300 -0.125 0.000 1.144 48 P CA 1.076 64.129 63.100 -0.078 0.000 0.800 48 P CB 0.148 31.747 31.700 -0.168 0.000 0.772 49 H N -3.091 116.056 119.070 0.127 0.000 2.553 49 H HA 0.118 4.674 4.556 0.000 0.000 0.265 49 H C 0.381 175.796 175.328 0.145 0.000 0.964 49 H CA 0.401 56.527 56.048 0.129 0.000 1.156 49 H CB -0.161 29.680 29.762 0.132 0.000 1.411 49 H HN 0.342 nan 8.280 nan 0.000 0.558 50 H N 1.584 120.697 119.070 0.072 0.000 2.623 50 H HA 0.345 4.901 4.556 0.000 0.000 0.299 50 H C 0.076 175.416 175.328 0.020 0.000 1.052 50 H CA -0.466 55.604 56.048 0.037 0.000 1.231 50 H CB 1.080 30.849 29.762 0.012 0.000 1.389 50 H HN -0.047 nan 8.280 nan 0.000 0.469 51 R N 2.992 123.535 120.500 0.072 0.000 2.574 51 R HA 0.187 4.527 4.340 0.000 0.000 0.288 51 R C -1.647 174.662 176.300 0.016 0.000 1.004 51 R CA -1.550 54.570 56.100 0.034 0.000 0.895 51 R CB 1.762 32.065 30.300 0.004 0.000 1.191 51 R HN 0.591 nan 8.270 nan 0.000 0.444 52 P HA 0.102 nan 4.420 nan 0.000 0.236 52 P C 0.432 177.808 177.300 0.127 0.000 1.177 52 P CA 0.562 63.654 63.100 -0.013 0.000 0.773 52 P CB 0.555 32.220 31.700 -0.057 0.000 0.878 53 G N 0.317 109.215 108.800 0.164 0.000 2.728 53 G HA2 -0.160 3.800 3.960 0.000 0.000 0.294 53 G HA3 -0.160 3.800 3.960 0.000 0.000 0.294 53 G C -0.733 174.294 174.900 0.212 0.000 1.342 53 G CA -0.593 44.622 45.100 0.191 0.000 0.866 53 G HN 0.269 nan 8.290 nan 0.000 0.534 54 L N 0.532 121.824 121.223 0.115 0.000 2.466 54 L HA 0.648 4.988 4.340 0.000 0.000 0.257 54 L C 1.429 178.370 176.870 0.118 0.000 1.189 54 L CA -0.038 54.823 54.840 0.035 0.000 0.813 54 L CB 1.058 42.940 42.059 -0.295 0.000 1.118 54 L HN 1.016 nan 8.230 nan 0.000 0.471 55 T N -1.367 113.208 114.554 0.035 0.000 2.932 55 T HA 0.713 5.063 4.350 0.000 0.000 0.289 55 T C -0.354 174.368 174.700 0.038 0.000 1.039 55 T CA -0.811 61.213 62.100 -0.127 0.000 1.024 55 T CB 1.938 70.565 68.868 -0.402 0.000 1.090 55 T HN 0.480 nan 8.240 nan 0.000 0.496 56 V N -0.837 118.988 119.914 -0.148 0.000 3.019 56 V HA 0.877 4.997 4.120 0.000 0.000 0.317 56 V C -0.427 175.409 176.094 -0.429 0.000 1.094 56 V CA -1.438 60.628 62.300 -0.390 0.000 1.000 56 V CB 1.737 33.088 31.823 -0.787 0.000 1.060 56 V HN 1.220 nan 8.190 nan 0.000 0.443 57 R N 1.136 121.293 120.500 -0.572 0.000 2.686 57 R HA 0.688 5.028 4.340 0.000 0.000 0.283 57 R C -1.971 173.938 176.300 -0.652 0.000 0.978 57 R CA -0.617 55.236 56.100 -0.411 0.000 0.897 57 R CB 1.976 32.161 30.300 -0.192 0.000 1.192 57 R HN 0.705 nan 8.270 nan 0.000 0.457 58 F N 1.532 121.409 119.950 -0.122 0.000 2.443 58 F HA 0.428 4.955 4.527 0.000 0.000 0.335 58 F C 0.225 175.977 175.800 -0.079 0.000 1.104 58 F CA -0.406 57.507 58.000 -0.146 0.000 1.013 58 F CB 1.799 40.704 39.000 -0.159 0.000 1.136 58 F HN 0.415 nan 8.300 nan 0.000 0.470 59 E N 1.315 121.574 120.200 0.097 0.000 2.292 59 E HA 0.483 4.833 4.350 0.000 0.000 0.272 59 E C -1.616 174.996 176.600 0.020 0.000 0.881 59 E CA -0.496 55.929 56.400 0.041 0.000 0.754 59 E CB 2.361 32.053 29.700 -0.013 0.000 1.201 59 E HN 0.668 nan 8.360 nan 0.000 0.425 60 T N 2.639 117.176 114.554 -0.029 0.000 2.916 60 T HA 0.454 4.804 4.350 0.000 0.000 0.305 60 T C -2.427 172.160 174.700 -0.189 0.000 1.119 60 T CA -1.767 60.259 62.100 -0.122 0.000 1.008 60 T CB 1.615 70.406 68.868 -0.128 0.000 1.129 60 T HN 0.268 nan 8.240 nan 0.000 0.480 61 P HA 0.237 nan 4.420 nan 0.000 0.242 61 P C 0.243 177.442 177.300 -0.169 0.000 1.197 61 P CA 0.076 63.014 63.100 -0.269 0.000 0.765 61 P CB -0.103 31.267 31.700 -0.550 0.000 0.936 62 L N 0.244 121.329 121.223 -0.230 0.000 2.490 62 L HA 0.093 4.433 4.340 0.000 0.000 0.274 62 L C 0.959 177.734 176.870 -0.159 0.000 1.201 62 L CA -0.579 54.114 54.840 -0.244 0.000 0.869 62 L CB 0.148 41.903 42.059 -0.506 0.000 1.123 62 L HN -0.018 nan 8.230 nan 0.000 0.484 63 A N 6.916 129.676 122.820 -0.101 0.000 2.981 63 A HA 0.448 4.768 4.320 0.000 0.000 0.280 63 A C -0.185 177.375 177.584 -0.040 0.000 1.743 63 A CA 0.227 52.234 52.037 -0.050 0.000 1.430 63 A CB -0.616 18.370 19.000 -0.024 0.000 1.085 63 A HN 0.648 nan 8.150 nan 0.000 0.597 64 I N 0.054 120.604 120.570 -0.033 0.000 2.842 64 I HA 0.463 4.633 4.170 0.000 0.000 0.297 64 I C 0.630 176.768 176.117 0.034 0.000 1.380 64 I CA -0.504 60.803 61.300 0.012 0.000 1.018 64 I CB 1.952 39.976 38.000 0.039 0.000 1.311 64 I HN 0.293 nan 8.210 nan 0.000 0.439 65 A N 6.682 129.531 122.820 0.047 0.000 2.208 65 A HA 0.320 4.640 4.320 0.000 0.000 0.209 65 A C 0.523 178.146 177.584 0.064 0.000 1.161 65 A CA 0.669 52.735 52.037 0.049 0.000 0.782 65 A CB -0.437 18.586 19.000 0.039 0.000 0.816 65 A HN 0.593 nan 8.150 nan 0.000 0.477 66 I N -3.118 117.502 120.570 0.084 0.000 3.074 66 I HA 0.725 4.895 4.170 0.000 0.000 0.310 66 I C -0.625 175.558 176.117 0.110 0.000 1.153 66 I CA -1.601 59.735 61.300 0.060 0.000 0.993 66 I CB 2.068 40.079 38.000 0.018 0.000 1.237 66 I HN 0.114 nan 8.210 nan 0.000 0.443 67 I N 0.467 121.021 120.570 -0.027 0.000 2.648 67 I HA 0.855 5.025 4.170 0.000 0.000 0.304 67 I C -0.063 175.801 176.117 -0.421 0.000 1.009 67 I CA -0.322 60.925 61.300 -0.089 0.000 1.114 67 I CB 2.052 39.969 38.000 -0.139 0.000 1.293 67 I HN 0.859 nan 8.210 nan 0.000 0.449 68 T N -0.448 113.568 114.554 -0.896 0.000 2.888 68 T HA 0.411 4.761 4.350 0.000 0.000 0.288 68 T C 0.472 174.784 174.700 -0.647 0.000 1.063 68 T CA -0.663 60.963 62.100 -0.791 0.000 1.010 68 T CB 1.791 70.094 68.868 -0.941 0.000 1.214 68 T HN 0.735 nan 8.240 nan 0.000 0.533 69 E N 0.367 120.312 120.200 -0.424 0.000 2.409 69 E HA -0.070 4.281 4.350 0.000 0.000 0.198 69 E C 1.839 178.253 176.600 -0.311 0.000 1.024 69 E CA 1.118 57.346 56.400 -0.288 0.000 0.861 69 E CB -0.055 29.547 29.700 -0.164 0.000 0.788 69 E HN 0.738 nan 8.360 nan 0.000 0.521 70 S N 0.035 115.507 115.700 -0.381 0.000 2.528 70 S HA 0.036 4.506 4.470 0.000 0.000 0.219 70 S C 0.504 174.981 174.600 -0.206 0.000 0.985 70 S CA -0.237 57.797 58.200 -0.276 0.000 0.914 70 S CB -0.027 63.085 63.200 -0.148 0.000 0.776 70 S HN -0.054 nan 8.310 nan 0.000 0.526 71 F N 2.019 121.796 119.950 -0.287 0.000 2.429 71 F HA 0.510 5.037 4.527 -0.000 0.000 0.348 71 F C 0.146 175.732 175.800 -0.357 0.000 1.109 71 F CA -2.466 55.395 58.000 -0.232 0.000 1.232 71 F CB -0.298 38.628 39.000 -0.124 0.000 1.157 71 F HN 0.004 nan 8.300 nan 0.000 0.564 72 F N 3.237 123.263 119.950 0.127 0.000 2.411 72 F HA 0.465 4.992 4.527 0.000 0.000 0.350 72 F C 0.036 175.884 175.800 0.082 0.000 1.114 72 F CA -0.344 57.691 58.000 0.058 0.000 1.135 72 F CB 0.659 39.640 39.000 -0.033 0.000 1.120 72 F HN 0.085 nan 8.300 nan 0.000 0.495 73 L N 3.576 124.974 121.223 0.290 0.000 2.342 73 L HA 0.468 4.809 4.340 0.000 0.000 0.271 73 L C -0.187 176.865 176.870 0.302 0.000 1.008 73 L CA -1.071 53.921 54.840 0.254 0.000 0.818 73 L CB 1.563 43.790 42.059 0.279 0.000 1.296 73 L HN 0.518 nan 8.230 nan 0.000 0.427 74 N N 1.736 120.552 118.700 0.194 0.000 2.493 74 N HA 0.586 5.326 4.740 0.000 0.000 0.275 74 N C -0.860 174.691 175.510 0.068 0.000 1.186 74 N CA -0.226 52.946 53.050 0.204 0.000 0.978 74 N CB 2.050 40.590 38.487 0.088 0.000 1.184 74 N HN 0.380 nan 8.380 nan 0.000 0.487 75 I N 0.920 121.427 120.570 -0.105 0.000 2.545 75 I HA 0.373 4.543 4.170 0.000 0.000 0.292 75 I C -0.175 175.434 176.117 -0.846 0.000 1.040 75 I CA -0.686 60.186 61.300 -0.714 0.000 1.068 75 I CB 1.897 39.133 38.000 -1.273 0.000 1.251 75 I HN 0.425 nan 8.210 nan 0.000 0.424 76 K N 4.084 123.957 120.400 -0.878 0.000 2.556 76 K HA 0.550 4.870 4.320 0.000 0.000 0.274 76 K C -1.563 174.686 176.600 -0.584 0.000 0.966 76 K CA -0.842 55.081 56.287 -0.606 0.000 0.865 76 K CB 1.677 34.042 32.500 -0.225 0.000 1.444 76 K HN 0.125 nan 8.250 nan 0.000 0.433 77 F N 0.695 120.608 119.950 -0.061 0.000 2.450 77 F HA 0.257 4.784 4.527 0.001 0.000 0.339 77 F C 0.286 176.042 175.800 -0.073 0.000 1.146 77 F CA -0.421 57.556 58.000 -0.038 0.000 1.267 77 F CB 1.184 40.226 39.000 0.069 0.000 1.178 77 F HN 0.127 nan 8.300 nan 0.000 0.585 78 V N 4.095 124.098 119.914 0.148 0.000 2.350 78 V HA 0.329 4.450 4.120 0.000 0.000 0.285 78 V C -1.901 174.210 176.094 0.029 0.000 1.014 78 V CA -1.555 60.767 62.300 0.035 0.000 0.831 78 V CB 0.839 32.633 31.823 -0.049 0.000 1.000 78 V HN 0.591 nan 8.190 nan 0.000 0.433 79 P HA 0.409 nan 4.420 nan 0.000 0.277 79 P C -0.421 176.935 177.300 0.092 0.000 1.271 79 P CA -0.263 62.862 63.100 0.042 0.000 0.795 79 P CB 1.085 32.799 31.700 0.024 0.000 1.101 80 S N -1.709 114.048 115.700 0.095 0.000 2.568 80 S HA 0.313 4.783 4.470 0.000 0.000 0.302 80 S C 1.141 175.797 174.600 0.092 0.000 1.082 80 S CA -0.055 58.228 58.200 0.139 0.000 1.009 80 S CB 1.181 64.464 63.200 0.138 0.000 1.069 80 S HN 0.483 nan 8.310 nan 0.000 0.500 81 S N 1.061 116.818 115.700 0.095 0.000 2.419 81 S HA 0.046 4.516 4.470 0.000 0.000 0.233 81 S C 0.893 175.527 174.600 0.056 0.000 1.016 81 S CA 0.594 58.831 58.200 0.062 0.000 0.974 81 S CB -0.809 62.426 63.200 0.059 0.000 0.786 81 S HN 1.388 nan 8.310 nan 0.000 0.492 82 S N -0.427 115.313 115.700 0.067 0.000 2.595 82 S HA 0.524 4.995 4.470 0.000 0.000 0.281 82 S C -0.353 174.281 174.600 0.058 0.000 1.117 82 S CA -0.714 57.520 58.200 0.056 0.000 0.873 82 S CB 1.586 64.820 63.200 0.057 0.000 1.108 82 S HN -0.076 nan 8.310 nan 0.000 0.477 83 D N 1.621 122.050 120.400 0.047 0.000 2.178 83 D HA -0.047 4.593 4.640 0.000 0.000 0.201 83 D C 1.921 178.251 176.300 0.050 0.000 0.980 83 D CA 1.886 55.912 54.000 0.043 0.000 0.842 83 D CB -0.221 40.602 40.800 0.037 0.000 0.948 83 D HN 0.672 nan 8.370 nan 0.000 0.472 84 S N -0.562 115.172 115.700 0.057 0.000 2.593 84 S HA -0.027 4.443 4.470 0.000 0.000 0.217 84 S C 0.755 175.402 174.600 0.079 0.000 0.966 84 S CA -0.354 57.885 58.200 0.065 0.000 0.914 84 S CB 0.041 63.279 63.200 0.064 0.000 0.776 84 S HN 0.174 nan 8.310 nan 0.000 0.523 85 E N 1.874 122.126 120.200 0.087 0.000 2.324 85 E HA 0.355 4.705 4.350 0.000 0.000 0.271 85 E C -0.337 176.339 176.600 0.126 0.000 1.028 85 E CA -0.394 56.077 56.400 0.117 0.000 0.890 85 E CB 0.953 30.735 29.700 0.138 0.000 1.004 85 E HN 0.387 nan 8.360 nan 0.000 0.431 86 V N 1.378 121.387 119.914 0.159 0.000 3.160 86 V HA 0.529 4.649 4.120 0.000 0.000 0.310 86 V C -0.926 175.371 176.094 0.338 0.000 1.181 86 V CA -1.261 61.147 62.300 0.180 0.000 1.047 86 V CB 0.909 32.822 31.823 0.150 0.000 1.068 86 V HN 0.599 nan 8.190 nan 0.000 0.441 87 W N 0.856 122.179 121.300 0.038 0.000 2.251 87 W HA 0.764 5.424 4.660 -0.000 0.000 0.329 87 W C 0.075 176.786 176.519 0.320 0.000 1.234 87 W CA 0.343 57.739 57.345 0.086 0.000 1.228 87 W CB 0.680 30.078 29.460 -0.103 0.000 1.135 87 W HN 0.972 nan 8.180 nan 0.000 0.576 88 D N -0.369 120.288 120.400 0.428 0.000 2.626 88 D HA 0.566 5.206 4.640 0.000 0.000 0.278 88 D C -1.843 174.527 176.300 0.118 0.000 1.211 88 D CA -0.588 53.590 54.000 0.296 0.000 0.903 88 D CB 2.032 42.932 40.800 0.166 0.000 1.408 88 D HN -0.027 nan 8.370 nan 0.000 0.454 89 V N 1.312 121.130 119.914 -0.161 0.000 2.495 89 V HA 0.762 4.883 4.120 0.000 0.000 0.298 89 V C -0.356 175.639 176.094 -0.165 0.000 1.031 89 V CA -0.363 61.731 62.300 -0.343 0.000 0.871 89 V CB 1.168 32.322 31.823 -1.116 0.000 0.988 89 V HN 0.708 nan 8.190 nan 0.000 0.432 90 S N 3.256 118.911 115.700 -0.076 0.000 2.570 90 S HA 0.600 5.071 4.470 0.000 0.000 0.270 90 S C -0.973 173.627 174.600 -0.000 0.000 1.149 90 S CA -1.083 57.110 58.200 -0.011 0.000 0.837 90 S CB 1.727 64.936 63.200 0.015 0.000 1.124 90 S HN 0.653 nan 8.310 nan 0.000 0.465 91 K N 0.610 121.024 120.400 0.023 0.000 2.416 91 K HA 0.293 4.613 4.320 0.000 0.000 0.283 91 K C -0.726 175.893 176.600 0.031 0.000 1.037 91 K CA 0.280 56.586 56.287 0.032 0.000 0.995 91 K CB 0.304 32.832 32.500 0.047 0.000 0.938 91 K HN 0.605 nan 8.250 nan 0.000 0.475 92 Q N 4.688 124.502 119.800 0.022 0.000 2.650 92 Q HA 0.129 4.470 4.340 0.000 0.000 0.239 92 Q C -2.013 173.990 176.000 0.005 0.000 0.893 92 Q CA -0.578 55.236 55.803 0.019 0.000 0.755 92 Q CB 0.419 29.150 28.738 -0.011 0.000 1.349 92 Q HN 0.637 nan 8.270 nan 0.000 0.461 93 Y N 5.373 125.640 120.300 -0.056 0.000 2.597 93 Y HA 0.252 4.802 4.550 -0.000 0.000 0.336 93 Y C -1.406 174.435 175.900 -0.099 0.000 1.216 93 Y CA -0.800 57.258 58.100 -0.069 0.000 1.463 93 Y CB 1.077 39.507 38.460 -0.050 0.000 1.303 93 Y HN 0.552 nan 8.280 nan 0.000 0.576 94 P HA 0.050 nan 4.420 nan 0.000 0.263 94 P C 0.664 177.574 177.300 -0.651 0.000 1.448 94 P CA 0.443 62.803 63.100 -1.232 0.000 0.983 94 P CB 0.387 31.527 31.700 -0.934 0.000 1.481 95 I N -0.405 119.902 120.570 -0.438 0.000 2.339 95 I HA 0.142 4.312 4.170 0.000 0.000 0.245 95 I C 1.665 177.659 176.117 -0.204 0.000 1.096 95 I CA 1.797 62.891 61.300 -0.343 0.000 1.408 95 I CB -1.214 36.573 38.000 -0.356 0.000 1.092 95 I HN 0.167 nan 8.210 nan 0.000 0.423 96 G N 0.801 109.516 108.800 -0.141 0.000 2.317 96 G HA2 -0.119 3.841 3.960 0.000 0.000 0.196 96 G HA3 -0.119 3.841 3.960 0.000 0.000 0.196 96 G C -0.582 174.304 174.900 -0.023 0.000 1.255 96 G CA -0.627 44.441 45.100 -0.053 0.000 1.243 96 G HN 0.076 nan 8.290 nan 0.000 0.535 97 L N 1.983 123.204 121.223 -0.004 0.000 2.375 97 L HA 0.595 4.935 4.340 0.000 0.000 0.276 97 L C 1.064 177.918 176.870 -0.027 0.000 1.162 97 L CA -0.012 54.826 54.840 -0.004 0.000 0.991 97 L CB 0.259 42.334 42.059 0.025 0.000 1.315 97 L HN 0.853 nan 8.230 nan 0.000 0.431 98 A N 3.022 125.821 122.820 -0.036 0.000 2.340 98 A HA 0.518 4.838 4.320 0.000 0.000 0.268 98 A C 0.145 177.696 177.584 -0.056 0.000 1.100 98 A CA -0.428 51.589 52.037 -0.034 0.000 0.803 98 A CB 0.844 19.830 19.000 -0.023 0.000 1.043 98 A HN 0.331 nan 8.150 nan 0.000 0.488 99 V N 3.093 122.963 119.914 -0.073 0.000 2.479 99 V HA 0.193 4.313 4.120 0.000 0.000 0.281 99 V C 0.449 176.438 176.094 -0.174 0.000 1.031 99 V CA 0.580 62.797 62.300 -0.138 0.000 1.038 99 V CB -0.016 31.636 31.823 -0.285 0.000 0.981 99 V HN 0.891 nan 8.190 nan 0.000 0.478 100 K N 2.796 123.121 120.400 -0.124 0.000 2.482 100 K HA 0.680 5.000 4.320 0.000 0.000 0.257 100 K C -0.925 175.645 176.600 -0.049 0.000 0.969 100 K CA -0.905 55.327 56.287 -0.091 0.000 0.842 100 K CB 2.631 35.120 32.500 -0.017 0.000 1.359 100 K HN 0.516 nan 8.250 nan 0.000 0.441 101 V N -1.405 118.511 119.914 0.004 0.000 2.649 101 V HA 0.615 4.735 4.120 0.000 0.000 0.292 101 V C -0.111 176.049 176.094 0.110 0.000 1.055 101 V CA -0.097 62.271 62.300 0.113 0.000 1.023 101 V CB 1.299 33.239 31.823 0.195 0.000 0.992 101 V HN 0.818 nan 8.190 nan 0.000 0.480 102 T N 0.974 115.608 114.554 0.134 0.000 2.894 102 T HA 0.400 4.750 4.350 0.000 0.000 0.309 102 T C -0.096 174.669 174.700 0.108 0.000 1.208 102 T CA -0.386 61.777 62.100 0.106 0.000 1.016 102 T CB 2.013 70.942 68.868 0.101 0.000 1.192 102 T HN 0.786 nan 8.240 nan 0.000 0.491 103 D N 1.626 122.078 120.400 0.087 0.000 2.349 103 D HA 0.123 4.763 4.640 0.000 0.000 0.224 103 D C 1.004 177.350 176.300 0.077 0.000 1.029 103 D CA 0.632 54.680 54.000 0.080 0.000 0.879 103 D CB 0.163 41.002 40.800 0.065 0.000 0.906 103 D HN 0.670 nan 8.370 nan 0.000 0.528 104 T N -1.134 113.468 114.554 0.079 0.000 2.743 104 T HA 0.358 4.708 4.350 0.000 0.000 0.293 104 T C -0.171 174.583 174.700 0.090 0.000 0.945 104 T CA -0.752 61.393 62.100 0.076 0.000 1.030 104 T CB 1.594 70.501 68.868 0.065 0.000 0.912 104 T HN -0.132 nan 8.240 nan 0.000 0.483 105 K N 3.160 123.613 120.400 0.088 0.000 2.443 105 K HA 0.506 4.826 4.320 0.000 0.000 0.252 105 K C -0.396 176.264 176.600 0.101 0.000 0.933 105 K CA -0.667 55.679 56.287 0.099 0.000 0.792 105 K CB 1.866 34.423 32.500 0.094 0.000 1.185 105 K HN 0.806 nan 8.250 nan 0.000 0.425 106 S N 3.175 118.935 115.700 0.101 0.000 2.632 106 S HA 0.202 4.672 4.470 0.000 0.000 0.271 106 S C 1.001 175.688 174.600 0.146 0.000 1.260 106 S CA -0.839 57.429 58.200 0.113 0.000 1.010 106 S CB 0.726 63.977 63.200 0.084 0.000 0.965 106 S HN 0.688 nan 8.310 nan 0.000 0.534 107 F N 1.930 121.891 119.950 0.018 0.000 2.091 107 F HA -0.033 4.494 4.527 -0.000 0.000 0.299 107 F C 0.508 176.321 175.800 0.022 0.000 1.103 107 F CA 1.151 59.160 58.000 0.015 0.000 1.228 107 F CB 0.053 39.053 39.000 0.001 0.000 0.984 107 F HN 0.358 nan 8.300 nan 0.000 0.477 108 V N 1.055 120.924 119.914 -0.075 0.000 2.417 108 V HA 0.495 4.615 4.120 0.000 0.000 0.291 108 V C 0.698 176.790 176.094 -0.003 0.000 1.024 108 V CA -0.421 61.806 62.300 -0.121 0.000 0.861 108 V CB 0.600 32.381 31.823 -0.070 0.000 0.985 108 V HN 0.308 nan 8.190 nan 0.000 0.436 109 G N 4.873 113.698 108.800 0.042 0.000 2.588 109 G HA2 0.469 4.429 3.960 0.000 0.000 0.281 109 G HA3 0.469 4.429 3.960 0.000 0.000 0.281 109 G C -1.711 173.245 174.900 0.093 0.000 1.236 109 G CA -0.900 44.254 45.100 0.091 0.000 0.969 109 G HN 0.583 nan 8.290 nan 0.000 0.504 110 P HA 0.229 nan 4.420 nan 0.000 0.267 110 P C -0.506 176.820 177.300 0.043 0.000 1.289 110 P CA -0.107 62.944 63.100 -0.083 0.000 0.866 110 P CB 0.322 31.889 31.700 -0.222 0.000 1.309 111 F N 0.919 121.133 119.950 0.439 0.000 2.425 111 F HA 0.492 5.020 4.527 0.001 0.000 0.331 111 F C 1.352 177.335 175.800 0.304 0.000 1.085 111 F CA -0.596 57.655 58.000 0.418 0.000 1.028 111 F CB 1.235 40.431 39.000 0.328 0.000 1.177 111 F HN -0.391 nan 8.300 nan 0.000 0.487 112 R N 0.772 121.566 120.500 0.489 0.000 2.807 112 R HA 0.723 5.063 4.340 0.000 0.000 0.276 112 R C -1.709 174.702 176.300 0.186 0.000 0.979 112 R CA -1.132 55.073 56.100 0.175 0.000 0.928 112 R CB 2.569 32.880 30.300 0.019 0.000 1.191 112 R HN 0.374 nan 8.270 nan 0.000 0.471 113 V N 2.534 122.455 119.914 0.012 0.000 2.357 113 V HA 0.292 4.412 4.120 0.000 0.000 0.284 113 V C -0.356 175.722 176.094 -0.026 0.000 1.018 113 V CA -0.453 61.829 62.300 -0.030 0.000 0.841 113 V CB 1.429 33.078 31.823 -0.291 0.000 0.991 113 V HN 0.704 nan 8.190 nan 0.000 0.437 114 E N 2.992 123.234 120.200 0.071 0.000 2.248 114 E HA 0.450 4.800 4.350 0.000 0.000 0.267 114 E C -0.981 175.657 176.600 0.063 0.000 0.877 114 E CA -1.232 55.205 56.400 0.062 0.000 0.759 114 E CB 2.577 32.298 29.700 0.036 0.000 1.182 114 E HN 0.412 nan 8.360 nan 0.000 0.418 115 K N 2.108 122.498 120.400 -0.017 0.000 2.448 115 K HA 0.053 4.373 4.320 0.000 0.000 0.278 115 K C -0.826 175.606 176.600 -0.279 0.000 1.009 115 K CA 0.463 56.547 56.287 -0.339 0.000 0.995 115 K CB 0.442 32.755 32.500 -0.312 0.000 0.917 115 K HN 0.481 nan 8.250 nan 0.000 0.481 116 E N 3.040 123.017 120.200 -0.372 0.000 2.343 116 E HA 0.469 4.819 4.350 0.000 0.000 0.288 116 E C -0.081 176.353 176.600 -0.275 0.000 0.907 116 E CA 0.213 56.459 56.400 -0.256 0.000 0.792 116 E CB 0.664 30.242 29.700 -0.203 0.000 1.275 116 E HN 0.667 nan 8.360 nan 0.000 0.402 117 G N 4.083 112.757 108.800 -0.210 0.000 2.583 117 G HA2 -0.387 3.574 3.960 0.000 0.000 0.292 117 G HA3 -0.387 3.574 3.960 0.000 0.000 0.292 117 G C 0.699 175.470 174.900 -0.216 0.000 1.203 117 G CA 0.432 45.421 45.100 -0.184 0.000 0.987 117 G HN 0.591 nan 8.290 nan 0.000 0.554 118 E N 1.681 121.761 120.200 -0.201 0.000 2.494 118 E HA 0.431 4.781 4.350 0.000 0.000 0.193 118 E C 1.211 177.664 176.600 -0.244 0.000 1.074 118 E CA 1.685 57.973 56.400 -0.188 0.000 0.867 118 E CB -0.254 29.368 29.700 -0.131 0.000 0.924 118 E HN 1.029 nan 8.360 nan 0.000 0.502 119 G N -1.637 106.946 108.800 -0.363 0.000 3.008 119 G HA2 0.285 4.245 3.960 0.000 0.000 0.148 119 G HA3 0.285 4.245 3.960 0.000 0.000 0.148 119 G C -1.410 173.009 174.900 -0.802 0.000 1.184 119 G CA -0.645 44.174 45.100 -0.468 0.000 1.087 119 G HN 0.043 nan 8.290 nan 0.000 0.602 120 Y N 0.600 120.488 120.300 -0.687 0.000 2.576 120 Y HA 0.617 5.167 4.550 -0.000 0.000 0.346 120 Y C 0.255 175.491 175.900 -1.107 0.000 1.018 120 Y CA -0.824 56.807 58.100 -0.781 0.000 1.050 120 Y CB 2.510 40.543 38.460 -0.711 0.000 1.280 120 Y HN 0.662 nan 8.280 nan 0.000 0.474 121 K N 0.980 121.128 120.400 -0.421 0.000 2.350 121 K HA 0.802 5.122 4.320 0.000 0.000 0.241 121 K C -1.524 175.153 176.600 0.129 0.000 0.994 121 K CA -0.764 55.391 56.287 -0.221 0.000 0.839 121 K CB 2.219 34.683 32.500 -0.060 0.000 1.244 121 K HN 0.568 nan 8.250 nan 0.000 0.443 122 I N 1.470 122.263 120.570 0.371 0.000 2.428 122 I HA 0.277 4.447 4.170 0.000 0.000 0.296 122 I C -0.709 175.617 176.117 0.349 0.000 0.985 122 I CA -1.207 60.320 61.300 0.378 0.000 1.260 122 I CB 1.887 40.118 38.000 0.386 0.000 1.389 122 I HN 0.291 nan 8.210 nan 0.000 0.484 123 V N 5.572 125.715 119.914 0.382 0.000 2.540 123 V HA 0.291 4.411 4.120 0.000 0.000 0.302 123 V C -1.045 175.305 176.094 0.427 0.000 1.035 123 V CA -0.809 61.665 62.300 0.291 0.000 0.873 123 V CB 1.726 33.634 31.823 0.141 0.000 0.992 123 V HN 0.490 nan 8.190 nan 0.000 0.428 124 Y N 4.647 125.031 120.300 0.140 0.000 2.341 124 Y HA 0.636 5.187 4.550 0.001 0.000 0.337 124 Y C -1.274 174.554 175.900 -0.121 0.000 1.014 124 Y CA -1.433 56.745 58.100 0.129 0.000 1.111 124 Y CB 1.359 39.936 38.460 0.195 0.000 1.194 124 Y HN 0.604 nan 8.280 nan 0.000 0.462 125 Y N 8.502 128.445 120.300 -0.595 0.000 2.575 125 Y HA 0.334 4.884 4.550 0.000 0.000 0.326 125 Y C -1.774 173.669 175.900 -0.762 0.000 0.979 125 Y CA -2.247 55.570 58.100 -0.471 0.000 1.286 125 Y CB 1.208 39.629 38.460 -0.066 0.000 1.093 125 Y HN 0.592 nan 8.280 nan 0.000 0.501 126 P HA -0.138 nan 4.420 nan 0.000 0.218 126 P C -0.802 176.388 177.300 -0.182 0.000 1.148 126 P CA 1.482 64.343 63.100 -0.398 0.000 0.822 126 P CB 0.231 31.829 31.700 -0.171 0.000 0.784 127 D N -3.862 116.467 120.400 -0.118 0.000 2.990 127 D HA 0.238 4.878 4.640 0.000 0.000 0.227 127 D C 0.473 176.744 176.300 -0.048 0.000 1.249 127 D CA -0.944 53.008 54.000 -0.080 0.000 0.891 127 D CB 1.151 41.917 40.800 -0.055 0.000 1.647 127 D HN -0.333 nan 8.370 nan 0.000 0.530 128 R N 2.051 122.440 120.500 -0.186 0.000 2.307 128 R HA 0.143 4.483 4.340 0.000 0.000 0.199 128 R C 1.360 177.554 176.300 -0.177 0.000 1.000 128 R CA 0.627 56.501 56.100 -0.376 0.000 1.023 128 R CB -0.126 29.712 30.300 -0.769 0.000 0.908 128 R HN 0.689 nan 8.270 nan 0.000 0.473 129 G N 0.021 108.776 108.800 -0.074 0.000 3.126 129 G HA2 0.034 3.994 3.960 0.000 0.000 0.224 129 G HA3 0.034 3.994 3.960 0.000 0.000 0.224 129 G C 0.331 175.254 174.900 0.038 0.000 1.142 129 G CA -0.102 44.986 45.100 -0.020 0.000 0.759 129 G HN 0.073 nan 8.290 nan 0.000 0.550 130 Q N -0.352 119.500 119.800 0.087 0.000 2.528 130 Q HA 0.346 4.686 4.340 0.000 0.000 0.289 130 Q C -0.675 175.455 176.000 0.217 0.000 1.091 130 Q CA -0.540 55.329 55.803 0.109 0.000 0.797 130 Q CB 0.960 29.734 28.738 0.060 0.000 1.466 130 Q HN 0.022 nan 8.270 nan 0.000 0.436 131 T N 0.649 115.294 114.554 0.151 0.000 2.903 131 T HA 0.316 4.666 4.350 0.000 0.000 0.314 131 T C 0.274 174.971 174.700 -0.006 0.000 1.078 131 T CA 0.207 62.390 62.100 0.138 0.000 1.114 131 T CB 0.357 69.265 68.868 0.066 0.000 0.987 131 T HN 0.623 nan 8.240 nan 0.000 0.548 132 G N 0.648 109.279 108.800 -0.282 0.000 2.491 132 G HA2 0.649 4.609 3.960 0.000 0.000 0.327 132 G HA3 0.649 4.609 3.960 0.000 0.000 0.327 132 G C -1.168 173.535 174.900 -0.328 0.000 1.189 132 G CA -0.829 43.769 45.100 -0.838 0.000 0.956 132 G HN 0.655 nan 8.290 nan 0.000 0.491 133 L N 1.167 122.266 121.223 -0.206 0.000 2.313 133 L HA 0.294 4.634 4.340 0.000 0.000 0.283 133 L C -0.577 176.343 176.870 0.084 0.000 1.013 133 L CA -1.020 53.825 54.840 0.008 0.000 0.816 133 L CB 1.701 43.830 42.059 0.117 0.000 1.236 133 L HN 0.379 nan 8.230 nan 0.000 0.419 134 D N 3.047 123.502 120.400 0.091 0.000 2.400 134 D HA 0.134 4.774 4.640 0.000 0.000 0.238 134 D C 0.075 176.505 176.300 0.216 0.000 1.157 134 D CA 0.100 54.191 54.000 0.152 0.000 0.889 134 D CB 1.183 42.062 40.800 0.133 0.000 1.199 134 D HN 0.082 nan 8.370 nan 0.000 0.436 135 I N 1.689 122.428 120.570 0.281 0.000 2.325 135 I HA 0.313 4.483 4.170 0.000 0.000 0.291 135 I C 1.174 177.488 176.117 0.328 0.000 1.019 135 I CA -0.041 61.442 61.300 0.305 0.000 1.302 135 I CB 0.451 38.669 38.000 0.363 0.000 1.401 135 I HN 0.277 nan 8.210 nan 0.000 0.485 136 G N 6.545 115.499 108.800 0.257 0.000 3.119 136 G HA2 0.790 4.750 3.960 0.000 0.000 0.206 136 G HA3 0.790 4.750 3.960 0.000 0.000 0.206 136 G C -0.906 174.087 174.900 0.156 0.000 1.313 136 G CA -0.623 44.638 45.100 0.269 0.000 1.010 136 G HN 0.406 nan 8.290 nan 0.000 0.578 137 L N -0.307 120.953 121.223 0.061 0.000 2.362 137 L HA 0.595 4.935 4.340 0.000 0.000 0.271 137 L C -0.897 175.993 176.870 0.033 0.000 1.002 137 L CA -1.009 53.831 54.840 0.000 0.000 0.818 137 L CB 2.501 44.505 42.059 -0.092 0.000 1.298 137 L HN 0.142 nan 8.230 nan 0.000 0.420 138 V N 1.074 121.035 119.914 0.077 0.000 2.378 138 V HA 0.239 4.359 4.120 0.000 0.000 0.288 138 V C -0.542 175.604 176.094 0.086 0.000 1.016 138 V CA -0.669 61.662 62.300 0.052 0.000 0.840 138 V CB 1.305 33.124 31.823 -0.006 0.000 0.994 138 V HN 0.556 nan 8.190 nan 0.000 0.431 139 H N 6.240 125.237 119.070 -0.123 0.000 2.864 139 H HA 0.597 5.153 4.556 0.000 0.000 0.281 139 H C -0.092 175.110 175.328 -0.210 0.000 1.093 139 H CA 0.327 56.176 56.048 -0.332 0.000 1.453 139 H CB 0.146 29.716 29.762 -0.320 0.000 1.462 139 H HN 0.667 nan 8.280 nan 0.000 0.480 140 R N 3.538 123.937 120.500 -0.167 0.000 2.664 140 R HA 0.129 4.469 4.340 0.000 0.000 0.266 140 R C -0.547 175.717 176.300 -0.061 0.000 1.046 140 R CA -0.508 55.480 56.100 -0.186 0.000 0.885 140 R CB 0.795 30.982 30.300 -0.190 0.000 1.254 140 R HN 0.993 nan 8.270 nan 0.000 0.465 141 N N 2.314 120.950 118.700 -0.106 0.000 2.710 141 N HA -0.252 4.488 4.740 0.000 0.000 0.249 141 N C -0.825 174.658 175.510 -0.044 0.000 1.059 141 N CA 0.975 54.003 53.050 -0.037 0.000 0.720 141 N CB -0.576 37.950 38.487 0.066 0.000 0.983 141 N HN 0.833 nan 8.380 nan 0.000 0.544 142 D N -1.482 118.833 120.400 -0.141 0.000 3.041 142 D HA -0.171 4.469 4.640 0.000 0.000 0.220 142 D C -0.539 175.754 176.300 -0.013 0.000 1.157 142 D CA 1.628 55.596 54.000 -0.053 0.000 0.876 142 D CB -0.540 40.285 40.800 0.042 0.000 1.107 142 D HN 0.685 nan 8.370 nan 0.000 0.422 143 K N -1.174 119.168 120.400 -0.097 0.000 2.439 143 K HA 0.525 4.846 4.320 0.000 0.000 0.260 143 K C -0.998 175.436 176.600 -0.277 0.000 1.032 143 K CA -0.752 55.449 56.287 -0.143 0.000 0.882 143 K CB 1.334 33.667 32.500 -0.280 0.000 1.420 143 K HN -0.107 nan 8.250 nan 0.000 0.455 144 Y N 0.877 121.099 120.300 -0.129 0.000 2.447 144 Y HA 0.294 4.844 4.550 -0.000 0.000 0.325 144 Y C -1.001 174.784 175.900 -0.192 0.000 0.976 144 Y CA -0.683 57.359 58.100 -0.097 0.000 1.280 144 Y CB 0.724 39.062 38.460 -0.202 0.000 1.104 144 Y HN 0.383 nan 8.280 nan 0.000 0.486 145 Y N 3.502 123.771 120.300 -0.052 0.000 2.436 145 Y HA 0.176 4.726 4.550 0.000 0.000 0.336 145 Y C -0.022 175.819 175.900 -0.099 0.000 1.049 145 Y CA -0.537 57.508 58.100 -0.092 0.000 1.294 145 Y CB 0.351 38.750 38.460 -0.102 0.000 1.179 145 Y HN 0.411 nan 8.280 nan 0.000 0.520 146 L N 4.063 125.262 121.223 -0.039 0.000 2.499 146 L HA 0.332 4.672 4.340 0.000 0.000 0.273 146 L C 0.244 177.121 176.870 0.012 0.000 1.195 146 L CA 0.702 55.517 54.840 -0.041 0.000 0.882 146 L CB -0.117 41.864 42.059 -0.130 0.000 1.133 146 L HN 0.775 nan 8.230 nan 0.000 0.483 147 A N 2.846 125.699 122.820 0.055 0.000 2.604 147 A HA 0.854 5.174 4.320 0.000 0.000 0.295 147 A C -0.668 176.969 177.584 0.089 0.000 1.067 147 A CA -0.320 51.745 52.037 0.047 0.000 0.683 147 A CB 0.830 19.845 19.000 0.025 0.000 1.281 147 A HN 0.816 nan 8.150 nan 0.000 0.407 148 A N 0.412 123.281 122.820 0.081 0.000 2.483 148 A HA 0.615 4.935 4.320 0.000 0.000 0.238 148 A C 0.484 178.133 177.584 0.109 0.000 1.070 148 A CA 0.978 53.092 52.037 0.128 0.000 0.770 148 A CB 0.119 19.212 19.000 0.154 0.000 1.008 148 A HN 1.830 nan 8.150 nan 0.000 0.497 149 T N -0.477 114.150 114.554 0.122 0.000 2.883 149 T HA 0.439 4.789 4.350 0.000 0.000 0.301 149 T C 0.165 174.918 174.700 0.089 0.000 1.158 149 T CA -0.526 61.633 62.100 0.099 0.000 1.007 149 T CB 1.245 70.178 68.868 0.108 0.000 1.186 149 T HN 0.603 nan 8.240 nan 0.000 0.499 150 E N 1.194 121.437 120.200 0.072 0.000 2.472 150 E HA 0.205 4.555 4.350 0.000 0.000 0.196 150 E C 1.068 177.706 176.600 0.063 0.000 1.033 150 E CA 0.010 56.447 56.400 0.061 0.000 0.886 150 E CB 0.613 30.342 29.700 0.049 0.000 0.944 150 E HN 0.712 nan 8.360 nan 0.000 0.492 151 G N 1.774 110.619 108.800 0.075 0.000 2.695 151 G HA2 0.175 4.135 3.960 0.000 0.000 0.213 151 G HA3 0.175 4.135 3.960 0.000 0.000 0.213 151 G C -0.284 174.678 174.900 0.103 0.000 1.406 151 G CA -0.573 44.576 45.100 0.080 0.000 1.049 151 G HN 0.094 nan 8.290 nan 0.000 0.573 152 E N 1.026 121.302 120.200 0.126 0.000 2.414 152 E HA 0.249 4.599 4.350 0.000 0.000 0.263 152 E C -2.298 174.434 176.600 0.220 0.000 1.000 152 E CA -1.212 55.281 56.400 0.154 0.000 0.914 152 E CB 0.670 30.475 29.700 0.175 0.000 0.948 152 E HN 0.157 nan 8.360 nan 0.000 0.444 153 P HA 0.021 nan 4.420 nan 0.000 0.276 153 P C -0.857 176.663 177.300 0.367 0.000 1.244 153 P CA -0.536 62.704 63.100 0.234 0.000 0.801 153 P CB 0.416 32.192 31.700 0.126 0.000 1.006 154 F N 2.652 122.776 119.950 0.290 0.000 2.471 154 F HA 0.255 4.782 4.527 0.000 0.000 0.365 154 F C -0.927 175.011 175.800 0.230 0.000 1.095 154 F CA -0.842 57.368 58.000 0.351 0.000 1.174 154 F CB -0.129 39.082 39.000 0.352 0.000 1.105 154 F HN -0.052 nan 8.300 nan 0.000 0.535 155 V N 8.621 128.492 119.914 -0.071 0.000 2.459 155 V HA 0.530 4.650 4.120 0.000 0.000 0.295 155 V C -0.414 175.414 176.094 -0.444 0.000 1.029 155 V CA -0.597 61.461 62.300 -0.403 0.000 0.874 155 V CB 1.139 32.787 31.823 -0.291 0.000 0.985 155 V HN 0.642 nan 8.190 nan 0.000 0.438 156 F N 1.752 121.444 119.950 -0.429 0.000 2.643 156 F HA 0.805 5.332 4.527 -0.000 0.000 0.314 156 F C -0.569 175.187 175.800 -0.073 0.000 1.096 156 F CA -1.450 56.379 58.000 -0.285 0.000 0.953 156 F CB 1.527 40.264 39.000 -0.438 0.000 1.345 156 F HN 0.206 nan 8.300 nan 0.000 0.468 157 K N 1.157 121.698 120.400 0.235 0.000 2.106 157 K HA 0.690 5.010 4.320 0.000 0.000 0.246 157 K C -1.177 175.661 176.600 0.397 0.000 0.987 157 K CA -0.807 55.629 56.287 0.249 0.000 0.904 157 K CB 2.030 34.621 32.500 0.152 0.000 1.071 157 K HN 0.638 nan 8.250 nan 0.000 0.453 158 I N 2.296 123.058 120.570 0.319 0.000 2.359 158 I HA 0.270 4.440 4.170 0.000 0.000 0.284 158 I C -0.306 175.996 176.117 0.308 0.000 1.018 158 I CA -0.509 60.967 61.300 0.293 0.000 1.173 158 I CB 1.300 39.349 38.000 0.081 0.000 1.326 158 I HN 0.382 nan 8.210 nan 0.000 0.462 159 R N 6.497 127.223 120.500 0.376 0.000 2.338 159 R HA 0.349 4.690 4.340 0.000 0.000 0.317 159 R C -0.320 176.219 176.300 0.399 0.000 0.968 159 R CA -0.716 55.593 56.100 0.348 0.000 0.849 159 R CB 1.207 31.686 30.300 0.297 0.000 1.128 159 R HN 0.442 nan 8.270 nan 0.000 0.448 160 K N 2.945 123.522 120.400 0.294 0.000 2.401 160 K HA 0.196 4.516 4.320 0.000 0.000 0.278 160 K C -0.695 175.912 176.600 0.012 0.000 1.018 160 K CA -0.087 56.197 56.287 -0.004 0.000 0.981 160 K CB 0.892 33.378 32.500 -0.022 0.000 0.933 160 K HN 0.719 nan 8.250 nan 0.000 0.477 161 A N 3.021 125.747 122.820 -0.157 0.000 2.388 161 A HA 0.299 4.619 4.320 0.000 0.000 0.257 161 A C 0.078 177.645 177.584 -0.027 0.000 1.095 161 A CA -0.093 51.933 52.037 -0.018 0.000 0.791 161 A CB 1.116 19.962 19.000 -0.257 0.000 1.029 161 A HN 0.783 nan 8.150 nan 0.000 0.489 162 T N 0.000 114.584 114.554 0.050 0.000 3.816 162 T HA 0.000 4.350 4.350 0.000 0.000 0.228 162 T CA 0.000 62.111 62.100 0.018 0.000 1.349 162 T CB 0.000 68.882 68.868 0.023 0.000 0.612 162 T HN 0.000 nan 8.240 nan 0.000 0.658