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 1x23_1_B DATA FIRST_RESID -5 DATA SEQUENCE GSPEFXMALK RINKELSDLA RDPPAQCSAG PVGDDMFHWQ ATIMGPNDSP DATA SEQUENCE YQGGVFFLTI HFPTDYPFKP PKVAFTTRIY HPNINSNGSI CLDILRSQWS DATA SEQUENCE PALTISKVLL SICSLLCDPN PDDPLVPEIA RIYKTDRDKY NRISREWTQK DATA SEQUENCE YAM 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 -5 G HA2 0.000 nan 3.960 nan 0.000 0.244 -5 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -5 G C 0.000 174.909 174.900 0.015 0.000 0.946 -5 G CA 0.000 45.057 45.100 -0.072 0.000 0.502 -4 S N -0.487 115.261 115.700 0.080 0.000 2.651 -4 S HA 0.707 5.178 4.470 0.001 0.000 0.291 -4 S C -1.576 173.116 174.600 0.154 0.000 1.141 -4 S CA -0.924 57.341 58.200 0.109 0.000 1.027 -4 S CB 2.216 65.493 63.200 0.128 0.000 1.043 -4 S HN 0.280 nan 8.310 nan 0.000 0.530 -3 P HA 0.031 nan 4.420 nan 0.000 0.220 -3 P C 0.643 178.055 177.300 0.186 0.000 1.148 -3 P CA 0.976 64.157 63.100 0.134 0.000 0.803 -3 P CB 0.017 31.768 31.700 0.085 0.000 0.782 -2 E N -1.814 118.505 120.200 0.198 0.000 2.502 -2 E HA 0.010 4.360 4.350 0.001 0.000 0.194 -2 E C 0.639 177.408 176.600 0.280 0.000 1.062 -2 E CA -0.434 56.122 56.400 0.260 0.000 0.867 -2 E CB -0.335 29.532 29.700 0.278 0.000 0.888 -2 E HN 0.219 nan 8.360 nan 0.000 0.510 2 A N 0.806 123.642 122.820 0.026 0.000 1.930 2 A HA 0.012 4.333 4.320 0.001 0.000 0.217 2 A C 1.750 179.240 177.584 -0.158 0.000 1.175 2 A CA 1.271 53.349 52.037 0.068 0.000 0.627 2 A CB -0.569 18.652 19.000 0.368 0.000 0.815 2 A HN 0.434 nan 8.150 nan 0.000 0.443 3 L N -0.637 120.477 121.223 -0.183 0.000 2.056 3 L HA -0.172 4.168 4.340 0.001 0.000 0.207 3 L C 2.620 179.301 176.870 -0.314 0.000 1.078 3 L CA 1.816 56.475 54.840 -0.302 0.000 0.749 3 L CB -0.380 41.592 42.059 -0.145 0.000 0.901 3 L HN 0.447 nan 8.230 nan 0.000 0.433 4 K N 0.317 120.454 120.400 -0.439 0.000 2.063 4 K HA -0.268 4.053 4.320 0.001 0.000 0.208 4 K C 2.355 178.816 176.600 -0.233 0.000 1.048 4 K CA 1.565 57.617 56.287 -0.393 0.000 0.928 4 K CB 0.029 32.158 32.500 -0.617 0.000 0.713 4 K HN -0.013 nan 8.250 nan 0.000 0.442 5 R N 1.189 121.558 120.500 -0.218 0.000 2.075 5 R HA -0.009 4.332 4.340 0.001 0.000 0.232 5 R C 1.995 178.223 176.300 -0.121 0.000 1.126 5 R CA 1.493 57.512 56.100 -0.135 0.000 0.963 5 R CB -0.502 29.723 30.300 -0.124 0.000 0.858 5 R HN 0.304 nan 8.270 nan 0.000 0.435 6 I N 0.323 120.745 120.570 -0.246 0.000 2.315 6 I HA -0.220 3.950 4.170 0.001 0.000 0.248 6 I C 1.650 177.691 176.117 -0.127 0.000 1.117 6 I CA 1.626 62.683 61.300 -0.405 0.000 1.404 6 I CB -0.373 37.145 38.000 -0.803 0.000 1.071 6 I HN 0.303 nan 8.210 nan 0.000 0.419 7 N N 0.657 119.280 118.700 -0.128 0.000 2.120 7 N HA -0.236 4.504 4.740 0.001 0.000 0.188 7 N C 1.829 177.326 175.510 -0.022 0.000 1.024 7 N CA 0.966 53.982 53.050 -0.057 0.000 0.852 7 N CB -0.026 38.413 38.487 -0.080 0.000 1.003 7 N HN 0.115 nan 8.380 nan 0.000 0.424 8 K N 1.704 122.081 120.400 -0.038 0.000 2.026 8 K HA -0.114 4.206 4.320 0.001 0.000 0.208 8 K C 1.544 178.161 176.600 0.028 0.000 1.048 8 K CA 1.435 57.715 56.287 -0.012 0.000 0.929 8 K CB -0.055 32.428 32.500 -0.029 0.000 0.713 8 K HN 0.233 nan 8.250 nan 0.000 0.439 9 E N 0.157 120.388 120.200 0.051 0.000 2.077 9 E HA -0.178 4.172 4.350 0.001 0.000 0.193 9 E C 2.036 178.764 176.600 0.214 0.000 0.989 9 E CA 1.052 57.525 56.400 0.122 0.000 0.800 9 E CB -0.170 29.596 29.700 0.110 0.000 0.746 9 E HN 0.288 nan 8.360 nan 0.000 0.452 10 L N 1.207 122.582 121.223 0.254 0.000 2.046 10 L HA -0.208 4.133 4.340 0.001 0.000 0.208 10 L C 2.725 179.618 176.870 0.037 0.000 1.077 10 L CA 1.727 56.655 54.840 0.146 0.000 0.747 10 L CB -0.393 41.671 42.059 0.010 0.000 0.896 10 L HN 0.228 nan 8.230 nan 0.000 0.432 11 S N -1.221 114.496 115.700 0.027 0.000 2.355 11 S HA -0.194 4.277 4.470 0.001 0.000 0.222 11 S C 1.561 176.171 174.600 0.017 0.000 1.031 11 S CA 1.214 59.417 58.200 0.005 0.000 0.993 11 S CB -0.433 62.767 63.200 0.000 0.000 0.859 11 S HN 0.380 nan 8.310 nan 0.000 0.453 12 D N 1.541 121.962 120.400 0.035 0.000 2.117 12 D HA -0.013 4.627 4.640 0.001 0.000 0.197 12 D C 1.872 178.198 176.300 0.044 0.000 0.987 12 D CA 0.841 54.862 54.000 0.036 0.000 0.829 12 D CB -0.590 40.235 40.800 0.042 0.000 0.961 12 D HN 0.341 nan 8.370 nan 0.000 0.460 13 L N 0.556 121.821 121.223 0.069 0.000 2.083 13 L HA -0.091 4.249 4.340 0.001 0.000 0.209 13 L C 2.081 178.967 176.870 0.027 0.000 1.083 13 L CA 1.512 56.394 54.840 0.069 0.000 0.752 13 L CB -0.484 41.650 42.059 0.123 0.000 0.899 13 L HN -0.021 nan 8.230 nan 0.000 0.433 14 A N 0.309 123.133 122.820 0.007 0.000 1.898 14 A HA -0.206 4.114 4.320 0.001 0.000 0.216 14 A C 2.321 179.900 177.584 -0.007 0.000 1.181 14 A CA 1.553 53.581 52.037 -0.015 0.000 0.620 14 A CB -0.575 18.405 19.000 -0.032 0.000 0.819 14 A HN 0.616 nan 8.150 nan 0.000 0.442 15 R N -0.972 119.528 120.500 -0.000 0.000 2.148 15 R HA -0.024 4.316 4.340 0.001 0.000 0.223 15 R C -0.278 176.024 176.300 0.004 0.000 1.088 15 R CA 1.615 57.715 56.100 0.001 0.000 0.985 15 R CB -0.166 30.135 30.300 0.002 0.000 0.880 15 R HN 0.290 nan 8.270 nan 0.000 0.451 16 D N 0.827 121.233 120.400 0.010 0.000 2.714 16 D HA 0.235 4.875 4.640 0.001 0.000 0.264 16 D C -2.641 173.670 176.300 0.018 0.000 1.231 16 D CA -2.266 51.741 54.000 0.012 0.000 0.802 16 D CB 1.096 41.904 40.800 0.014 0.000 1.319 16 D HN 0.061 nan 8.370 nan 0.000 0.528 17 P HA 0.297 nan 4.420 nan 0.000 0.271 17 P C -2.471 174.841 177.300 0.019 0.000 1.216 17 P CA -1.115 61.996 63.100 0.017 0.000 0.776 17 P CB 0.238 31.941 31.700 0.005 0.000 0.881 18 P HA 0.131 nan 4.420 nan 0.000 0.269 18 P C -0.163 177.148 177.300 0.018 0.000 1.209 18 P CA -0.035 63.080 63.100 0.024 0.000 0.776 18 P CB 0.255 31.973 31.700 0.029 0.000 0.876 19 A N 2.664 125.495 122.820 0.019 0.000 2.531 19 A HA 0.013 4.333 4.320 0.001 0.000 0.236 19 A C 0.589 178.184 177.584 0.018 0.000 1.062 19 A CA 0.088 52.136 52.037 0.018 0.000 0.760 19 A CB -0.707 18.306 19.000 0.022 0.000 0.995 19 A HN 0.714 nan 8.150 nan 0.000 0.501 20 Q N -1.368 118.441 119.800 0.015 0.000 2.461 20 Q HA -0.223 4.118 4.340 0.001 0.000 0.273 20 Q C -0.708 175.294 176.000 0.002 0.000 1.163 20 Q CA 0.873 56.684 55.803 0.015 0.000 0.929 20 Q CB -2.162 26.597 28.738 0.035 0.000 1.334 20 Q HN 0.741 nan 8.270 nan 0.000 0.499 21 C N -0.517 118.778 119.300 -0.009 0.000 2.626 21 C HA 0.749 5.209 4.460 0.001 0.000 0.310 21 C C 0.319 175.288 174.990 -0.035 0.000 1.191 21 C CA -0.611 58.392 59.018 -0.025 0.000 1.517 21 C CB 2.336 30.071 27.740 -0.008 0.000 2.102 21 C HN 0.298 nan 8.230 nan 0.000 0.479 22 S N 1.105 116.767 115.700 -0.063 0.000 2.557 22 S HA 0.908 5.378 4.470 0.001 0.000 0.291 22 S C -0.735 173.824 174.600 -0.068 0.000 1.116 22 S CA -0.307 57.850 58.200 -0.071 0.000 0.992 22 S CB 1.646 64.786 63.200 -0.099 0.000 1.028 22 S HN 1.130 nan 8.310 nan 0.000 0.484 23 A N 1.894 124.680 122.820 -0.056 0.000 2.574 23 A HA 1.009 5.329 4.320 0.001 0.000 0.297 23 A C -0.260 177.170 177.584 -0.257 0.000 1.062 23 A CA -0.340 51.681 52.037 -0.027 0.000 0.686 23 A CB 1.623 20.743 19.000 0.200 0.000 1.285 23 A HN 1.291 nan 8.150 nan 0.000 0.403 24 G N 0.436 108.977 108.800 -0.431 0.000 2.356 24 G HA2 0.656 4.617 3.960 0.001 0.000 0.294 24 G HA3 0.656 4.617 3.960 0.001 0.000 0.294 24 G C -3.551 170.798 174.900 -0.917 0.000 1.423 24 G CA -0.622 43.891 45.100 -0.978 0.000 0.806 24 G HN 0.607 nan 8.290 nan 0.000 0.527 25 P HA 0.349 nan 4.420 nan 0.000 0.272 25 P C 0.457 177.585 177.300 -0.286 0.000 1.223 25 P CA -0.122 62.651 63.100 -0.544 0.000 0.784 25 P CB 1.396 32.877 31.700 -0.365 0.000 0.923 26 V N -0.217 119.576 119.914 -0.203 0.000 2.389 26 V HA 0.556 4.676 4.120 0.001 0.000 0.264 26 V C 0.912 176.952 176.094 -0.089 0.000 1.049 26 V CA 0.570 62.758 62.300 -0.186 0.000 0.932 26 V CB -0.423 31.213 31.823 -0.313 0.000 1.011 26 V HN 1.031 nan 8.190 nan 0.000 0.475 27 G N 5.541 114.294 108.800 -0.079 0.000 2.634 27 G HA2 -0.351 3.610 3.960 0.001 0.000 0.309 27 G HA3 -0.351 3.610 3.960 0.001 0.000 0.309 27 G C 0.280 175.161 174.900 -0.031 0.000 1.265 27 G CA 0.808 45.882 45.100 -0.043 0.000 0.998 27 G HN 0.870 nan 8.290 nan 0.000 0.551 28 D N 1.246 121.649 120.400 0.006 0.000 2.340 28 D HA 0.201 4.842 4.640 0.001 0.000 0.220 28 D C 0.594 176.934 176.300 0.066 0.000 1.039 28 D CA 0.670 54.684 54.000 0.024 0.000 0.866 28 D CB 0.113 40.933 40.800 0.033 0.000 0.913 28 D HN 0.346 nan 8.370 nan 0.000 0.523 29 D N 0.789 121.246 120.400 0.095 0.000 2.441 29 D HA 0.035 4.675 4.640 0.001 0.000 0.221 29 D C 1.140 177.571 176.300 0.219 0.000 1.156 29 D CA -0.218 53.898 54.000 0.192 0.000 0.896 29 D CB 0.571 41.518 40.800 0.244 0.000 1.028 29 D HN -0.215 nan 8.370 nan 0.000 0.509 30 M N 2.817 122.518 119.600 0.167 0.000 2.476 30 M HA -0.042 4.438 4.480 0.001 0.000 0.262 30 M C 1.035 177.395 176.300 0.100 0.000 1.079 30 M CA 0.578 55.932 55.300 0.089 0.000 1.104 30 M CB -0.539 31.982 32.600 -0.133 0.000 1.409 30 M HN 0.372 nan 8.290 nan 0.000 0.467 31 F N -1.351 118.757 119.950 0.264 0.000 2.780 31 F HA -0.004 4.523 4.527 0.000 0.000 0.299 31 F C 0.914 176.978 175.800 0.440 0.000 1.146 31 F CA 0.304 58.479 58.000 0.292 0.000 1.428 31 F CB -0.226 38.891 39.000 0.195 0.000 1.115 31 F HN 0.129 nan 8.300 nan 0.000 0.583 32 H N -0.741 118.610 119.070 0.469 0.000 2.800 32 H HA 0.282 4.838 4.556 0.000 0.000 0.322 32 H C -1.411 174.153 175.328 0.393 0.000 0.979 32 H CA -1.574 54.649 56.048 0.292 0.000 1.277 32 H CB 0.180 30.087 29.762 0.242 0.000 1.484 32 H HN -0.129 nan 8.280 nan 0.000 0.512 33 W N 2.990 124.310 121.300 0.034 0.000 2.655 33 W HA 0.567 5.227 4.660 0.000 0.000 0.358 33 W C -0.261 176.162 176.519 -0.159 0.000 1.100 33 W CA -0.606 56.693 57.345 -0.077 0.000 1.195 33 W CB 1.444 30.923 29.460 0.031 0.000 1.403 33 W HN 0.434 nan 8.180 nan 0.000 0.589 34 Q N 0.736 120.573 119.800 0.061 0.000 2.387 34 Q HA 0.799 5.140 4.340 0.001 0.000 0.273 34 Q C -1.040 174.984 176.000 0.040 0.000 1.089 34 Q CA -0.673 55.153 55.803 0.038 0.000 0.824 34 Q CB 2.610 31.363 28.738 0.026 0.000 1.367 34 Q HN 0.569 nan 8.270 nan 0.000 0.443 35 A N 0.896 123.719 122.820 0.004 0.000 2.515 35 A HA 0.845 5.166 4.320 0.001 0.000 0.296 35 A C -0.831 176.634 177.584 -0.199 0.000 1.094 35 A CA -0.500 51.501 52.037 -0.060 0.000 0.718 35 A CB 1.699 20.682 19.000 -0.029 0.000 1.307 35 A HN 0.693 nan 8.150 nan 0.000 0.408 36 T N -0.935 113.459 114.554 -0.267 0.000 2.876 36 T HA 0.782 5.133 4.350 0.001 0.000 0.289 36 T C -0.639 173.934 174.700 -0.213 0.000 1.014 36 T CA -0.390 61.461 62.100 -0.414 0.000 0.986 36 T CB 0.970 69.478 68.868 -0.599 0.000 1.021 36 T HN 0.501 nan 8.240 nan 0.000 0.458 37 I N 2.531 123.019 120.570 -0.138 0.000 2.608 37 I HA 0.416 4.586 4.170 0.001 0.000 0.295 37 I C -0.098 176.087 176.117 0.113 0.000 1.049 37 I CA -1.315 59.973 61.300 -0.020 0.000 1.063 37 I CB 2.305 40.287 38.000 -0.029 0.000 1.248 37 I HN 0.447 nan 8.210 nan 0.000 0.424 38 M N 3.324 122.991 119.600 0.111 0.000 2.274 38 M HA 0.357 4.837 4.480 0.001 0.000 0.344 38 M C 0.482 176.923 176.300 0.235 0.000 1.161 38 M CA -0.448 54.975 55.300 0.205 0.000 1.126 38 M CB 0.657 33.334 32.600 0.128 0.000 1.522 38 M HN 0.653 nan 8.290 nan 0.000 0.461 39 G N 3.403 112.421 108.800 0.364 0.000 2.442 39 G HA2 0.523 4.484 3.960 0.001 0.000 0.249 39 G HA3 0.523 4.484 3.960 0.001 0.000 0.249 39 G C -2.596 172.448 174.900 0.239 0.000 1.263 39 G CA -0.561 44.711 45.100 0.287 0.000 0.846 39 G HN 0.444 nan 8.290 nan 0.000 0.555 40 P HA 0.383 nan 4.420 nan 0.000 0.294 40 P C -0.195 177.197 177.300 0.153 0.000 1.325 40 P CA -0.958 62.232 63.100 0.151 0.000 0.978 40 P CB 2.853 34.619 31.700 0.111 0.000 1.288 41 N N -0.033 118.732 118.700 0.108 0.000 2.218 41 N HA 0.012 4.753 4.740 0.001 0.000 0.224 41 N C -0.290 175.260 175.510 0.066 0.000 1.248 41 N CA 0.335 53.436 53.050 0.086 0.000 0.875 41 N CB 0.303 38.831 38.487 0.069 0.000 1.165 41 N HN 0.374 nan 8.380 nan 0.000 0.485 42 D N -1.131 119.300 120.400 0.052 0.000 3.132 42 D HA -0.081 4.559 4.640 0.001 0.000 0.211 42 D C -0.031 176.304 176.300 0.059 0.000 1.071 42 D CA 0.861 54.893 54.000 0.053 0.000 0.948 42 D CB -1.246 39.588 40.800 0.057 0.000 1.079 42 D HN 0.202 nan 8.370 nan 0.000 0.437 43 S N -2.456 113.260 115.700 0.027 0.000 2.707 43 S HA 0.112 4.583 4.470 0.001 0.000 0.224 43 S C -1.954 172.610 174.600 -0.059 0.000 0.931 43 S CA 0.567 58.768 58.200 0.002 0.000 1.243 43 S CB -0.011 63.185 63.200 -0.007 0.000 0.949 43 S HN 0.035 nan 8.310 nan 0.000 0.384 44 P HA -0.091 nan 4.420 nan 0.000 0.216 44 P C 0.604 177.774 177.300 -0.217 0.000 1.153 44 P CA 1.441 64.315 63.100 -0.376 0.000 0.858 44 P CB -0.162 31.044 31.700 -0.824 0.000 0.789 45 Y N -1.053 119.341 120.300 0.157 0.000 2.511 45 Y HA 0.039 4.588 4.550 -0.000 0.000 0.279 45 Y C 1.551 177.615 175.900 0.273 0.000 1.157 45 Y CA -0.627 57.641 58.100 0.279 0.000 1.300 45 Y CB -0.653 37.948 38.460 0.236 0.000 1.052 45 Y HN -0.009 nan 8.280 nan 0.000 0.529 46 Q N 1.857 121.813 119.800 0.261 0.000 2.368 46 Q HA -0.062 4.278 4.340 0.001 0.000 0.331 46 Q C 1.117 177.221 176.000 0.174 0.000 1.086 46 Q CA 1.586 57.502 55.803 0.189 0.000 1.031 46 Q CB 0.638 29.443 28.738 0.111 0.000 1.125 46 Q HN 0.732 nan 8.270 nan 0.000 0.389 47 G N 2.504 111.395 108.800 0.153 0.000 2.225 47 G HA2 -0.247 3.713 3.960 0.001 0.000 0.254 47 G HA3 -0.247 3.713 3.960 0.001 0.000 0.254 47 G C 0.358 175.324 174.900 0.110 0.000 0.988 47 G CA 0.154 45.319 45.100 0.110 0.000 0.625 47 G HN 1.140 nan 8.290 nan 0.000 0.527 48 G N -0.481 108.426 108.800 0.179 0.000 2.356 48 G HA2 0.639 4.599 3.960 0.001 0.000 0.298 48 G HA3 0.639 4.599 3.960 0.001 0.000 0.298 48 G C -0.341 174.559 174.900 -0.000 0.000 1.145 48 G CA 0.097 45.236 45.100 0.065 0.000 0.850 48 G HN 0.942 nan 8.290 nan 0.000 0.487 49 V N 2.350 122.151 119.914 -0.188 0.000 2.370 49 V HA 0.426 4.546 4.120 0.001 0.000 0.279 49 V C -0.828 175.087 176.094 -0.299 0.000 1.029 49 V CA -0.537 61.688 62.300 -0.125 0.000 0.870 49 V CB 0.554 32.349 31.823 -0.047 0.000 0.984 49 V HN 0.523 nan 8.190 nan 0.000 0.451 50 F N 4.604 124.576 119.950 0.037 0.000 2.444 50 F HA 0.650 5.177 4.527 0.001 0.000 0.342 50 F C -0.169 175.569 175.800 -0.103 0.000 1.121 50 F CA -0.666 57.399 58.000 0.109 0.000 0.997 50 F CB 1.287 40.395 39.000 0.181 0.000 1.130 50 F HN 0.280 nan 8.300 nan 0.000 0.454 51 F N 3.533 123.513 119.950 0.050 0.000 2.397 51 F HA 0.697 5.225 4.527 0.002 0.000 0.331 51 F C -0.180 175.520 175.800 -0.167 0.000 1.090 51 F CA -0.782 57.188 58.000 -0.051 0.000 1.065 51 F CB 1.163 40.154 39.000 -0.015 0.000 1.184 51 F HN 0.152 nan 8.300 nan 0.000 0.499 52 L N 1.350 122.548 121.223 -0.041 0.000 2.371 52 L HA 0.614 4.955 4.340 0.001 0.000 0.262 52 L C -0.493 176.366 176.870 -0.019 0.000 1.006 52 L CA -0.737 54.019 54.840 -0.139 0.000 0.818 52 L CB 2.513 44.399 42.059 -0.288 0.000 1.354 52 L HN 0.454 nan 8.230 nan 0.000 0.415 53 T N 2.412 116.953 114.554 -0.021 0.000 2.855 53 T HA 0.701 5.052 4.350 0.001 0.000 0.281 53 T C -0.470 174.144 174.700 -0.143 0.000 1.007 53 T CA -0.253 61.831 62.100 -0.028 0.000 1.009 53 T CB 1.259 70.141 68.868 0.023 0.000 0.983 53 T HN 0.267 nan 8.240 nan 0.000 0.455 54 I N 3.374 123.811 120.570 -0.221 0.000 2.447 54 I HA 0.330 4.501 4.170 0.001 0.000 0.287 54 I C -0.585 175.227 176.117 -0.508 0.000 1.023 54 I CA -0.839 60.232 61.300 -0.381 0.000 1.083 54 I CB 1.478 39.231 38.000 -0.410 0.000 1.245 54 I HN 0.509 nan 8.210 nan 0.000 0.434 55 H N 6.416 125.283 119.070 -0.339 0.000 2.646 55 H HA 0.383 4.939 4.556 0.000 0.000 0.328 55 H C -1.016 174.074 175.328 -0.396 0.000 0.998 55 H CA -0.525 55.378 56.048 -0.242 0.000 1.225 55 H CB 1.402 31.065 29.762 -0.165 0.000 1.457 55 H HN 0.313 nan 8.280 nan 0.000 0.505 56 F N 4.914 124.816 119.950 -0.080 0.000 2.396 56 F HA 0.222 4.750 4.527 0.001 0.000 0.343 56 F C -1.539 174.311 175.800 0.084 0.000 1.104 56 F CA -1.863 56.024 58.000 -0.187 0.000 1.161 56 F CB 0.712 39.466 39.000 -0.409 0.000 1.146 56 F HN 0.345 nan 8.300 nan 0.000 0.522 57 P HA 0.076 nan 4.420 nan 0.000 0.274 57 P C 0.381 177.832 177.300 0.251 0.000 1.237 57 P CA -0.202 62.994 63.100 0.161 0.000 0.793 57 P CB 0.865 32.629 31.700 0.106 0.000 0.977 58 T N 0.323 114.908 114.554 0.051 0.000 2.803 58 T HA -0.158 4.193 4.350 0.001 0.000 0.269 58 T C 0.757 175.577 174.700 0.199 0.000 1.052 58 T CA 2.051 64.150 62.100 -0.001 0.000 1.136 58 T CB -0.716 68.095 68.868 -0.095 0.000 0.864 58 T HN 0.622 nan 8.240 nan 0.000 0.467 59 D N -0.560 119.964 120.400 0.206 0.000 2.358 59 D HA 0.034 4.675 4.640 0.001 0.000 0.224 59 D C 0.140 176.619 176.300 0.299 0.000 1.123 59 D CA -0.665 53.495 54.000 0.267 0.000 0.833 59 D CB -0.935 40.005 40.800 0.234 0.000 0.946 59 D HN 0.346 nan 8.370 nan 0.000 0.505 60 Y N 2.602 122.986 120.300 0.140 0.000 2.805 60 Y HA 0.097 4.647 4.550 0.001 0.000 0.337 60 Y C -1.530 174.309 175.900 -0.100 0.000 1.252 60 Y CA -1.306 56.816 58.100 0.036 0.000 1.515 60 Y CB 0.905 39.410 38.460 0.076 0.000 1.305 60 Y HN -0.056 nan 8.280 nan 0.000 0.600 61 P HA 0.094 nan 4.420 nan 0.000 0.259 61 P C -0.016 176.990 177.300 -0.491 0.000 1.530 61 P CA 0.423 62.837 63.100 -1.143 0.000 1.022 61 P CB -0.456 30.596 31.700 -1.079 0.000 1.514 62 F N 0.232 120.207 119.950 0.041 0.000 2.797 62 F HA 0.234 4.761 4.527 0.001 0.000 0.302 62 F C 1.161 177.054 175.800 0.155 0.000 1.130 62 F CA 0.317 58.391 58.000 0.123 0.000 1.387 62 F CB 0.223 39.265 39.000 0.071 0.000 1.107 62 F HN -0.181 nan 8.300 nan 0.000 0.577 63 K N -0.052 120.440 120.400 0.154 0.000 2.508 63 K HA 0.334 4.654 4.320 0.001 0.000 0.260 63 K C -2.752 173.561 176.600 -0.479 0.000 0.949 63 K CA -2.138 54.135 56.287 -0.024 0.000 0.834 63 K CB 2.513 35.035 32.500 0.036 0.000 1.365 63 K HN -0.353 nan 8.250 nan 0.000 0.437 64 P HA 0.180 nan 4.420 nan 0.000 0.276 64 P C -2.672 174.229 177.300 -0.665 0.000 1.244 64 P CA -1.440 60.877 63.100 -1.305 0.000 0.801 64 P CB 0.035 31.321 31.700 -0.690 0.000 1.006 65 P HA 0.169 nan 4.420 nan 0.000 0.272 65 P C -0.383 176.670 177.300 -0.411 0.000 1.223 65 P CA -0.090 62.646 63.100 -0.608 0.000 0.784 65 P CB 0.703 31.855 31.700 -0.914 0.000 0.923 66 K N 1.432 121.648 120.400 -0.307 0.000 2.227 66 K HA 0.393 4.714 4.320 0.001 0.000 0.280 66 K C -1.064 175.428 176.600 -0.179 0.000 1.041 66 K CA -0.605 55.578 56.287 -0.174 0.000 0.905 66 K CB 0.488 32.941 32.500 -0.078 0.000 1.068 66 K HN 0.201 nan 8.250 nan 0.000 0.470 67 V N 2.766 122.602 119.914 -0.130 0.000 2.540 67 V HA 0.706 4.827 4.120 0.001 0.000 0.302 67 V C -0.709 175.369 176.094 -0.027 0.000 1.035 67 V CA -0.938 61.294 62.300 -0.114 0.000 0.873 67 V CB 1.441 33.188 31.823 -0.127 0.000 0.992 67 V HN 0.918 nan 8.190 nan 0.000 0.428 68 A N 3.562 126.379 122.820 -0.005 0.000 2.449 68 A HA 0.842 5.163 4.320 0.001 0.000 0.302 68 A C -1.100 176.533 177.584 0.083 0.000 1.048 68 A CA -0.506 51.575 52.037 0.072 0.000 0.708 68 A CB 1.056 20.104 19.000 0.079 0.000 1.274 68 A HN 0.620 nan 8.150 nan 0.000 0.410 69 F N 1.597 121.561 119.950 0.023 0.000 2.495 69 F HA 0.262 4.789 4.527 0.000 0.000 0.365 69 F C 1.936 177.788 175.800 0.086 0.000 1.090 69 F CA 1.570 59.607 58.000 0.062 0.000 1.235 69 F CB 1.547 40.574 39.000 0.046 0.000 1.119 69 F HN 0.700 nan 8.300 nan 0.000 0.562 70 T N -1.990 112.710 114.554 0.243 0.000 3.001 70 T HA 0.109 4.459 4.350 0.001 0.000 0.251 70 T C 0.581 175.405 174.700 0.206 0.000 1.040 70 T CA -0.048 62.163 62.100 0.185 0.000 0.985 70 T CB -0.190 68.747 68.868 0.115 0.000 1.011 70 T HN 0.391 nan 8.240 nan 0.000 0.509 71 T N 3.398 118.161 114.554 0.347 0.000 2.806 71 T HA 0.396 4.746 4.350 0.001 0.000 0.290 71 T C 0.157 175.093 174.700 0.392 0.000 0.966 71 T CA -0.674 61.638 62.100 0.353 0.000 1.060 71 T CB 1.039 70.169 68.868 0.438 0.000 0.927 71 T HN 0.257 nan 8.240 nan 0.000 0.485 72 R N 2.260 122.873 120.500 0.188 0.000 2.585 72 R HA 0.423 4.763 4.340 0.001 0.000 0.275 72 R C -0.300 176.244 176.300 0.406 0.000 1.018 72 R CA 0.109 56.280 56.100 0.118 0.000 1.072 72 R CB 0.277 30.323 30.300 -0.423 0.000 0.953 72 R HN 0.588 nan 8.270 nan 0.000 0.419 73 I N 1.924 122.755 120.570 0.434 0.000 2.775 73 I HA 0.145 4.316 4.170 0.001 0.000 0.295 73 I C -1.555 174.758 176.117 0.327 0.000 1.287 73 I CA -0.961 60.582 61.300 0.405 0.000 1.029 73 I CB 1.854 39.788 38.000 -0.110 0.000 1.282 73 I HN 0.582 nan 8.210 nan 0.000 0.426 74 Y N 6.749 127.089 120.300 0.066 0.000 2.535 74 Y HA 0.497 5.047 4.550 0.000 0.000 0.349 74 Y C -0.975 174.942 175.900 0.029 0.000 0.992 74 Y CA 0.204 58.107 58.100 -0.330 0.000 1.248 74 Y CB 0.186 38.137 38.460 -0.848 0.000 1.124 74 Y HN 0.617 nan 8.280 nan 0.000 0.520 75 H N 6.211 125.051 119.070 -0.384 0.000 3.086 75 H HA 0.257 4.813 4.556 0.000 0.000 0.353 75 H C -2.315 172.836 175.328 -0.295 0.000 1.134 75 H CA -1.812 54.101 56.048 -0.225 0.000 1.248 75 H CB 2.316 31.936 29.762 -0.238 0.000 1.878 75 H HN 0.287 nan 8.280 nan 0.000 0.527 76 P HA -0.085 nan 4.420 nan 0.000 0.218 76 P C -0.129 177.089 177.300 -0.136 0.000 1.148 76 P CA 1.485 64.380 63.100 -0.343 0.000 0.822 76 P CB 0.276 31.665 31.700 -0.520 0.000 0.784 77 N N -1.796 116.960 118.700 0.093 0.000 2.184 77 N HA 0.225 4.965 4.740 0.001 0.000 0.206 77 N C -0.150 175.370 175.510 0.017 0.000 1.151 77 N CA -0.107 52.989 53.050 0.076 0.000 0.878 77 N CB 0.424 38.964 38.487 0.089 0.000 1.014 77 N HN 0.104 nan 8.380 nan 0.000 0.512 78 I N 1.156 121.719 120.570 -0.011 0.000 2.478 78 I HA 0.252 4.422 4.170 0.001 0.000 0.287 78 I C -0.752 175.315 176.117 -0.084 0.000 1.042 78 I CA -1.080 60.139 61.300 -0.135 0.000 1.067 78 I CB 1.511 39.252 38.000 -0.433 0.000 1.233 78 I HN 0.061 nan 8.210 nan 0.000 0.431 79 N N 2.864 121.541 118.700 -0.039 0.000 2.643 79 N HA 0.330 5.070 4.740 0.001 0.000 0.305 79 N C 0.368 175.897 175.510 0.031 0.000 1.283 79 N CA -0.794 52.254 53.050 -0.003 0.000 0.946 79 N CB 0.533 39.022 38.487 0.004 0.000 1.149 79 N HN 0.354 nan 8.380 nan 0.000 0.600 80 S N -1.114 114.617 115.700 0.051 0.000 2.489 80 S HA 0.001 4.472 4.470 0.001 0.000 0.228 80 S C 0.829 175.457 174.600 0.047 0.000 0.995 80 S CA 0.324 58.561 58.200 0.060 0.000 0.934 80 S CB -0.662 62.575 63.200 0.061 0.000 0.771 80 S HN 0.602 nan 8.310 nan 0.000 0.522 81 N N 0.777 119.501 118.700 0.040 0.000 2.515 81 N HA 0.183 4.923 4.740 0.001 0.000 0.185 81 N C 1.310 176.853 175.510 0.054 0.000 1.109 81 N CA 0.691 53.764 53.050 0.037 0.000 0.903 81 N CB 0.137 38.639 38.487 0.025 0.000 0.969 81 N HN 0.461 nan 8.380 nan 0.000 0.450 82 G N -0.922 107.923 108.800 0.074 0.000 2.232 82 G HA2 -0.277 3.684 3.960 0.001 0.000 0.226 82 G HA3 -0.277 3.684 3.960 0.001 0.000 0.226 82 G C 0.138 175.101 174.900 0.105 0.000 0.996 82 G CA -0.032 45.138 45.100 0.117 0.000 0.626 82 G HN 0.297 nan 8.290 nan 0.000 0.509 83 S N 0.742 116.476 115.700 0.057 0.000 2.552 83 S HA 0.474 4.944 4.470 0.001 0.000 0.289 83 S C 0.445 175.066 174.600 0.034 0.000 1.304 83 S CA 0.407 58.630 58.200 0.038 0.000 1.063 83 S CB 0.752 63.963 63.200 0.018 0.000 0.848 83 S HN 0.445 nan 8.310 nan 0.000 0.499 84 I N 1.652 122.244 120.570 0.037 0.000 2.474 84 I HA 0.280 4.450 4.170 0.001 0.000 0.294 84 I C -0.356 175.767 176.117 0.009 0.000 1.005 84 I CA -0.499 60.816 61.300 0.025 0.000 1.113 84 I CB 1.709 39.748 38.000 0.065 0.000 1.289 84 I HN 0.535 nan 8.210 nan 0.000 0.436 85 C N 7.867 127.166 119.300 -0.002 0.000 2.125 85 C HA 0.541 5.002 4.460 0.001 0.000 0.355 85 C C -0.166 174.827 174.990 0.006 0.000 1.047 85 C CA -0.334 58.684 59.018 0.000 0.000 1.501 85 C CB -1.490 26.244 27.740 -0.009 0.000 1.783 85 C HN 0.533 nan 8.230 nan 0.000 0.455 86 L N 4.758 125.993 121.223 0.019 0.000 2.381 86 L HA 0.377 4.718 4.340 0.001 0.000 0.274 86 L C 0.719 177.616 176.870 0.045 0.000 0.988 86 L CA -0.445 54.413 54.840 0.031 0.000 0.824 86 L CB 1.808 43.892 42.059 0.042 0.000 1.263 86 L HN 0.449 nan 8.230 nan 0.000 0.410 87 D N 2.337 122.763 120.400 0.042 0.000 2.123 87 D HA -0.175 4.466 4.640 0.001 0.000 0.196 87 D C 1.984 178.338 176.300 0.090 0.000 0.992 87 D CA 1.657 55.688 54.000 0.052 0.000 0.833 87 D CB 0.177 40.998 40.800 0.037 0.000 0.954 87 D HN 0.701 nan 8.370 nan 0.000 0.455 88 I N -1.880 118.755 120.570 0.109 0.000 2.850 88 I HA -0.126 4.045 4.170 0.001 0.000 0.266 88 I C 1.777 178.086 176.117 0.319 0.000 1.257 88 I CA 0.985 62.402 61.300 0.195 0.000 1.465 88 I CB -0.273 37.823 38.000 0.160 0.000 1.091 88 I HN -0.099 nan 8.210 nan 0.000 0.467 89 L N -0.187 121.145 121.223 0.181 0.000 2.585 89 L HA 0.254 4.595 4.340 0.001 0.000 0.226 89 L C 2.194 179.098 176.870 0.056 0.000 1.113 89 L CA 0.146 55.048 54.840 0.102 0.000 0.876 89 L CB -0.156 41.927 42.059 0.039 0.000 1.072 89 L HN 0.232 nan 8.230 nan 0.000 0.468 90 R N -0.510 120.040 120.500 0.083 0.000 1.787 90 R HA 0.129 4.470 4.340 0.001 0.000 0.132 90 R C 2.054 178.406 176.300 0.086 0.000 2.093 90 R CA 0.890 57.024 56.100 0.057 0.000 1.747 90 R CB -0.413 29.912 30.300 0.041 0.000 1.388 90 R HN 0.088 nan 8.270 nan 0.000 0.484 91 S N 0.310 116.059 115.700 0.082 0.000 2.503 91 S HA 0.055 4.525 4.470 0.001 0.000 0.217 91 S C 1.113 175.778 174.600 0.107 0.000 0.999 91 S CA 0.204 58.454 58.200 0.083 0.000 0.914 91 S CB 0.417 63.649 63.200 0.053 0.000 0.782 91 S HN 0.200 nan 8.310 nan 0.000 0.520 92 Q N 0.609 120.481 119.800 0.119 0.000 2.189 92 Q HA 0.234 4.575 4.340 0.001 0.000 0.221 92 Q C -0.383 175.690 176.000 0.123 0.000 0.848 92 Q CA -0.378 55.482 55.803 0.095 0.000 1.007 92 Q CB -0.141 28.629 28.738 0.053 0.000 1.116 92 Q HN 0.719 nan 8.270 nan 0.000 0.481 93 W N 1.653 122.962 121.300 0.015 0.000 2.170 93 W HA 0.207 4.868 4.660 0.001 0.000 0.342 93 W C -0.379 176.145 176.519 0.009 0.000 1.294 93 W CA 0.685 58.039 57.345 0.014 0.000 1.246 93 W CB 0.940 30.415 29.460 0.026 0.000 1.156 93 W HN -0.004 nan 8.180 nan 0.000 0.572 94 S N 5.299 120.414 115.700 -0.976 0.000 2.536 94 S HA 0.444 4.914 4.470 0.001 0.000 0.287 94 S C -1.933 172.041 174.600 -1.044 0.000 1.101 94 S CA -1.530 56.261 58.200 -0.682 0.000 0.950 94 S CB 2.203 65.146 63.200 -0.428 0.000 1.056 94 S HN 0.286 nan 8.310 nan 0.000 0.481 95 P HA 0.122 nan 4.420 nan 0.000 0.230 95 P C 0.946 178.027 177.300 -0.364 0.000 1.158 95 P CA 0.705 63.587 63.100 -0.363 0.000 0.769 95 P CB -0.003 31.550 31.700 -0.245 0.000 0.807 96 A N -1.011 121.598 122.820 -0.350 0.000 2.119 96 A HA -0.017 4.303 4.320 0.001 0.000 0.217 96 A C 1.086 178.491 177.584 -0.298 0.000 1.153 96 A CA 0.598 52.479 52.037 -0.260 0.000 0.692 96 A CB -0.978 17.904 19.000 -0.196 0.000 0.799 96 A HN 0.151 nan 8.150 nan 0.000 0.458 97 L N 0.239 121.146 121.223 -0.527 0.000 2.456 97 L HA 0.408 4.749 4.340 0.001 0.000 0.257 97 L C 0.724 177.481 176.870 -0.188 0.000 1.162 97 L CA -0.190 54.364 54.840 -0.475 0.000 0.808 97 L CB 1.274 42.812 42.059 -0.869 0.000 1.136 97 L HN 0.375 nan 8.230 nan 0.000 0.466 98 T N -2.574 112.007 114.554 0.044 0.000 2.865 98 T HA 0.314 4.665 4.350 0.001 0.000 0.294 98 T C 0.560 175.432 174.700 0.286 0.000 1.119 98 T CA -0.708 61.528 62.100 0.226 0.000 1.007 98 T CB 1.536 70.477 68.868 0.123 0.000 1.225 98 T HN 0.363 nan 8.240 nan 0.000 0.515 99 I N 1.210 121.942 120.570 0.270 0.000 2.286 99 I HA -0.105 4.066 4.170 0.001 0.000 0.248 99 I C 2.429 178.630 176.117 0.140 0.000 1.115 99 I CA 1.686 63.087 61.300 0.168 0.000 1.392 99 I CB -0.704 37.340 38.000 0.073 0.000 1.065 99 I HN 0.771 nan 8.210 nan 0.000 0.418 100 S N 0.266 116.049 115.700 0.139 0.000 2.370 100 S HA -0.248 4.223 4.470 0.001 0.000 0.226 100 S C 2.014 176.659 174.600 0.075 0.000 1.033 100 S CA 1.604 59.865 58.200 0.102 0.000 1.011 100 S CB -0.387 62.865 63.200 0.086 0.000 0.852 100 S HN 0.344 nan 8.310 nan 0.000 0.457 101 K N 1.516 121.961 120.400 0.075 0.000 2.097 101 K HA 0.035 4.355 4.320 0.001 0.000 0.205 101 K C 1.773 178.413 176.600 0.067 0.000 1.050 101 K CA 0.967 57.286 56.287 0.053 0.000 0.938 101 K CB -0.654 31.862 32.500 0.026 0.000 0.718 101 K HN 0.183 nan 8.250 nan 0.000 0.442 102 V N 0.857 120.834 119.914 0.105 0.000 2.358 102 V HA -0.203 3.918 4.120 0.001 0.000 0.246 102 V C 2.223 178.347 176.094 0.049 0.000 1.047 102 V CA 1.593 63.952 62.300 0.099 0.000 1.035 102 V CB -0.366 31.531 31.823 0.123 0.000 0.658 102 V HN 0.273 nan 8.190 nan 0.000 0.452 103 L N -0.924 120.324 121.223 0.041 0.000 2.056 103 L HA -0.171 4.169 4.340 0.001 0.000 0.207 103 L C 2.420 179.302 176.870 0.018 0.000 1.078 103 L CA 1.385 56.235 54.840 0.017 0.000 0.749 103 L CB -0.488 41.586 42.059 0.025 0.000 0.901 103 L HN 0.302 nan 8.230 nan 0.000 0.433 104 L N -0.840 120.401 121.223 0.030 0.000 2.042 104 L HA -0.245 4.095 4.340 0.001 0.000 0.210 104 L C 2.721 179.606 176.870 0.025 0.000 1.076 104 L CA 1.303 56.159 54.840 0.027 0.000 0.749 104 L CB -0.359 41.717 42.059 0.027 0.000 0.893 104 L HN 0.218 nan 8.230 nan 0.000 0.432 105 S N -0.215 115.501 115.700 0.028 0.000 2.383 105 S HA -0.106 4.365 4.470 0.001 0.000 0.227 105 S C 1.882 176.494 174.600 0.020 0.000 1.026 105 S CA 1.121 59.337 58.200 0.026 0.000 0.981 105 S CB -0.198 63.023 63.200 0.035 0.000 0.818 105 S HN 0.297 nan 8.310 nan 0.000 0.472 106 I N 0.827 121.408 120.570 0.018 0.000 2.202 106 I HA -0.194 3.976 4.170 0.001 0.000 0.242 106 I C 2.284 178.401 176.117 0.001 0.000 1.091 106 I CA 0.701 62.009 61.300 0.013 0.000 1.368 106 I CB -0.530 37.483 38.000 0.022 0.000 1.058 106 I HN 0.326 nan 8.210 nan 0.000 0.410 107 C N 0.311 119.615 119.300 0.006 0.000 2.403 107 C HA -0.150 4.311 4.460 0.001 0.000 0.279 107 C C 3.085 178.091 174.990 0.027 0.000 1.269 107 C CA 1.405 60.430 59.018 0.012 0.000 1.774 107 C CB -1.020 26.733 27.740 0.022 0.000 1.993 107 C HN 0.502 nan 8.230 nan 0.000 0.496 108 S N 0.253 115.969 115.700 0.028 0.000 2.458 108 S HA -0.014 4.456 4.470 0.001 0.000 0.223 108 S C 1.590 176.216 174.600 0.043 0.000 1.019 108 S CA 0.313 58.536 58.200 0.039 0.000 0.937 108 S CB -0.267 62.952 63.200 0.033 0.000 0.788 108 S HN 0.519 nan 8.310 nan 0.000 0.511 109 L N 2.082 123.319 121.223 0.022 0.000 2.191 109 L HA 0.063 4.404 4.340 0.001 0.000 0.212 109 L C 1.782 178.705 176.870 0.089 0.000 1.103 109 L CA 1.460 56.316 54.840 0.028 0.000 0.769 109 L CB -0.532 41.511 42.059 -0.027 0.000 0.908 109 L HN 0.287 nan 8.230 nan 0.000 0.438 110 L N -1.747 119.495 121.223 0.031 0.000 2.141 110 L HA -0.239 4.102 4.340 0.001 0.000 0.209 110 L C 2.128 179.180 176.870 0.304 0.000 1.094 110 L CA 1.225 56.134 54.840 0.115 0.000 0.763 110 L CB -0.454 41.579 42.059 -0.043 0.000 0.908 110 L HN 0.415 nan 8.230 nan 0.000 0.437 111 C N -1.300 118.118 119.300 0.198 0.000 2.735 111 C HA 0.101 4.562 4.460 0.001 0.000 0.271 111 C C 0.324 175.404 174.990 0.151 0.000 1.281 111 C CA -0.292 58.840 59.018 0.189 0.000 1.719 111 C CB -0.557 27.265 27.740 0.137 0.000 2.024 111 C HN 0.397 nan 8.230 nan 0.000 0.566 112 D N 0.561 121.027 120.400 0.110 0.000 2.405 112 D HA 0.260 4.900 4.640 0.001 0.000 0.264 112 D C -2.693 173.591 176.300 -0.027 0.000 1.240 112 D CA -0.762 53.270 54.000 0.052 0.000 0.893 112 D CB 0.616 41.443 40.800 0.045 0.000 1.198 112 D HN 0.123 nan 8.370 nan 0.000 0.514 113 P HA 0.012 nan 4.420 nan 0.000 0.269 113 P C -0.272 176.793 177.300 -0.391 0.000 1.211 113 P CA -0.200 62.653 63.100 -0.411 0.000 0.781 113 P CB 0.531 31.578 31.700 -1.089 0.000 0.877 114 N N 2.286 120.805 118.700 -0.300 0.000 2.816 114 N HA 0.191 4.931 4.740 0.001 0.000 0.236 114 N C -1.875 173.484 175.510 -0.253 0.000 1.076 114 N CA -2.545 50.375 53.050 -0.215 0.000 0.902 114 N CB 0.377 38.801 38.487 -0.104 0.000 1.149 114 N HN 0.128 nan 8.380 nan 0.000 0.506 115 P HA -0.037 nan 4.420 nan 0.000 0.225 115 P C 0.007 177.237 177.300 -0.116 0.000 1.148 115 P CA 0.870 63.834 63.100 -0.227 0.000 0.779 115 P CB 0.548 32.184 31.700 -0.106 0.000 0.780 116 D N -0.172 120.174 120.400 -0.090 0.000 2.317 116 D HA -0.031 4.610 4.640 0.001 0.000 0.211 116 D C 0.006 176.275 176.300 -0.051 0.000 0.966 116 D CA 0.938 54.905 54.000 -0.054 0.000 0.876 116 D CB -0.280 40.496 40.800 -0.039 0.000 0.927 116 D HN 0.223 nan 8.370 nan 0.000 0.519 117 D N 0.905 121.266 120.400 -0.066 0.000 2.485 117 D HA 0.169 4.809 4.640 0.001 0.000 0.229 117 D C -2.401 173.859 176.300 -0.067 0.000 1.101 117 D CA -1.645 52.324 54.000 -0.053 0.000 0.906 117 D CB 1.494 42.268 40.800 -0.045 0.000 1.019 117 D HN -0.072 nan 8.370 nan 0.000 0.516 118 P HA 0.093 nan 4.420 nan 0.000 0.241 118 P C 0.462 177.731 177.300 -0.051 0.000 1.780 118 P CA -0.466 62.596 63.100 -0.064 0.000 1.111 118 P CB 0.864 32.534 31.700 -0.050 0.000 1.852 119 L N 4.052 125.242 121.223 -0.055 0.000 2.109 119 L HA 0.016 4.357 4.340 0.001 0.000 0.207 119 L C 0.528 177.374 176.870 -0.041 0.000 1.086 119 L CA 1.668 56.485 54.840 -0.039 0.000 0.760 119 L CB 0.247 42.287 42.059 -0.032 0.000 0.910 119 L HN -0.032 nan 8.230 nan 0.000 0.437 120 V N 0.884 120.760 119.914 -0.064 0.000 2.289 120 V HA 0.269 4.389 4.120 0.001 0.000 0.272 120 V C -1.518 174.535 176.094 -0.069 0.000 1.026 120 V CA -1.065 61.198 62.300 -0.062 0.000 0.807 120 V CB 0.691 32.461 31.823 -0.088 0.000 1.044 120 V HN 0.069 nan 8.190 nan 0.000 0.443 121 P HA -0.236 nan 4.420 nan 0.000 0.216 121 P C 1.638 178.920 177.300 -0.030 0.000 1.154 121 P CA 1.377 64.457 63.100 -0.034 0.000 0.865 121 P CB 0.463 32.153 31.700 -0.016 0.000 0.789 122 E N -0.352 119.839 120.200 -0.016 0.000 2.085 122 E HA -0.179 4.172 4.350 0.001 0.000 0.194 122 E C 1.858 178.453 176.600 -0.008 0.000 0.994 122 E CA 1.218 57.622 56.400 0.005 0.000 0.801 122 E CB -0.398 29.324 29.700 0.038 0.000 0.743 122 E HN 0.209 nan 8.360 nan 0.000 0.453 123 I N 0.712 121.234 120.570 -0.080 0.000 2.406 123 I HA -0.133 4.038 4.170 0.001 0.000 0.249 123 I C 2.659 178.709 176.117 -0.113 0.000 1.122 123 I CA 0.712 61.925 61.300 -0.144 0.000 1.431 123 I CB -0.412 37.333 38.000 -0.425 0.000 1.087 123 I HN 0.069 nan 8.210 nan 0.000 0.424 124 A N 1.138 123.877 122.820 -0.134 0.000 2.032 124 A HA -0.267 4.053 4.320 0.001 0.000 0.221 124 A C 2.462 180.034 177.584 -0.020 0.000 1.165 124 A CA 2.076 54.047 52.037 -0.110 0.000 0.645 124 A CB -0.682 18.255 19.000 -0.106 0.000 0.807 124 A HN 0.431 nan 8.150 nan 0.000 0.453 125 R N -0.870 119.626 120.500 -0.008 0.000 2.090 125 R HA 0.042 4.382 4.340 0.001 0.000 0.219 125 R C 1.733 178.050 176.300 0.029 0.000 1.100 125 R CA 0.930 57.037 56.100 0.011 0.000 0.991 125 R CB -0.159 30.147 30.300 0.010 0.000 0.893 125 R HN 0.383 nan 8.270 nan 0.000 0.443 126 I N 0.808 121.410 120.570 0.054 0.000 2.361 126 I HA -0.257 3.913 4.170 0.001 0.000 0.251 126 I C 2.032 178.188 176.117 0.066 0.000 1.133 126 I CA 1.196 62.549 61.300 0.087 0.000 1.413 126 I CB -1.302 36.801 38.000 0.172 0.000 1.073 126 I HN 0.234 nan 8.210 nan 0.000 0.424 127 Y N 2.288 122.526 120.300 -0.104 0.000 2.097 127 Y HA -0.288 4.262 4.550 0.000 0.000 0.282 127 Y C 2.583 178.389 175.900 -0.156 0.000 1.152 127 Y CA 2.047 59.996 58.100 -0.252 0.000 1.136 127 Y CB -0.143 38.046 38.460 -0.453 0.000 0.975 127 Y HN 0.083 nan 8.280 nan 0.000 0.498 128 K N -1.000 119.364 120.400 -0.061 0.000 1.991 128 K HA -0.111 4.209 4.320 0.001 0.000 0.207 128 K C 2.093 178.629 176.600 -0.107 0.000 1.045 128 K CA 2.082 58.314 56.287 -0.091 0.000 0.937 128 K CB -0.601 31.897 32.500 -0.003 0.000 0.720 128 K HN 0.458 nan 8.250 nan 0.000 0.438 129 T N -1.558 112.963 114.554 -0.055 0.000 3.043 129 T HA -0.046 4.304 4.350 0.001 0.000 0.263 129 T C 0.461 175.139 174.700 -0.038 0.000 1.094 129 T CA 0.668 62.745 62.100 -0.038 0.000 1.127 129 T CB 0.172 69.032 68.868 -0.013 0.000 0.905 129 T HN -0.062 nan 8.240 nan 0.000 0.490 130 D N 0.132 120.508 120.400 -0.040 0.000 2.472 130 D HA 0.343 4.984 4.640 0.001 0.000 0.248 130 D C 0.667 176.956 176.300 -0.019 0.000 1.271 130 D CA -0.417 53.571 54.000 -0.020 0.000 0.888 130 D CB 1.262 42.069 40.800 0.012 0.000 1.337 130 D HN -0.025 nan 8.370 nan 0.000 0.526 131 R N 1.093 121.552 120.500 -0.068 0.000 2.093 131 R HA 0.023 4.363 4.340 0.001 0.000 0.224 131 R C 1.373 177.684 176.300 0.018 0.000 1.101 131 R CA 1.070 57.122 56.100 -0.080 0.000 0.979 131 R CB 0.037 30.230 30.300 -0.178 0.000 0.877 131 R HN 0.259 nan 8.270 nan 0.000 0.441 132 D N -0.148 120.248 120.400 -0.008 0.000 2.371 132 D HA -0.115 4.525 4.640 0.001 0.000 0.221 132 D C 1.228 177.520 176.300 -0.013 0.000 0.986 132 D CA 0.597 54.590 54.000 -0.011 0.000 0.899 132 D CB 0.278 41.066 40.800 -0.021 0.000 0.902 132 D HN 0.206 nan 8.370 nan 0.000 0.530 133 K N -0.639 119.768 120.400 0.012 0.000 2.098 133 K HA -0.142 4.178 4.320 0.001 0.000 0.203 133 K C 2.151 178.764 176.600 0.022 0.000 1.051 133 K CA 0.233 56.525 56.287 0.008 0.000 0.957 133 K CB -0.148 32.370 32.500 0.030 0.000 0.738 133 K HN 0.076 nan 8.250 nan 0.000 0.447 134 Y N 2.024 122.330 120.300 0.009 0.000 2.128 134 Y HA -0.283 4.267 4.550 0.001 0.000 0.284 134 Y C 2.058 177.982 175.900 0.040 0.000 1.154 134 Y CA 2.110 60.270 58.100 0.100 0.000 1.149 134 Y CB -0.482 38.047 38.460 0.115 0.000 0.976 134 Y HN 0.174 nan 8.280 nan 0.000 0.505 135 N N 0.715 119.294 118.700 -0.203 0.000 2.223 135 N HA -0.258 4.483 4.740 0.001 0.000 0.185 135 N C 2.191 177.526 175.510 -0.291 0.000 1.016 135 N CA 1.521 54.390 53.050 -0.301 0.000 0.863 135 N CB -0.293 38.140 38.487 -0.089 0.000 0.983 135 N HN 0.601 nan 8.380 nan 0.000 0.429 136 R N 0.622 120.995 120.500 -0.212 0.000 2.075 136 R HA 0.011 4.352 4.340 0.001 0.000 0.226 136 R C 2.142 178.299 176.300 -0.238 0.000 1.114 136 R CA 0.914 56.909 56.100 -0.175 0.000 0.972 136 R CB -0.371 29.864 30.300 -0.108 0.000 0.869 136 R HN 0.180 nan 8.270 nan 0.000 0.437 137 I N 1.280 121.619 120.570 -0.385 0.000 2.439 137 I HA -0.118 4.053 4.170 0.001 0.000 0.251 137 I C 2.197 177.833 176.117 -0.802 0.000 1.139 137 I CA 0.744 61.657 61.300 -0.644 0.000 1.438 137 I CB -0.103 37.255 38.000 -1.069 0.000 1.085 137 I HN 0.162 nan 8.210 nan 0.000 0.427 138 S N 0.687 116.007 115.700 -0.634 0.000 2.353 138 S HA -0.194 4.276 4.470 0.001 0.000 0.222 138 S C 2.146 176.665 174.600 -0.134 0.000 1.035 138 S CA 1.421 59.417 58.200 -0.339 0.000 1.025 138 S CB -0.296 62.550 63.200 -0.590 0.000 0.902 138 S HN 0.354 nan 8.310 nan 0.000 0.440 139 R N 0.578 120.958 120.500 -0.200 0.000 2.096 139 R HA -0.116 4.225 4.340 0.001 0.000 0.235 139 R C 2.450 178.787 176.300 0.062 0.000 1.127 139 R CA 1.521 57.575 56.100 -0.076 0.000 0.968 139 R CB -0.175 30.058 30.300 -0.112 0.000 0.861 139 R HN 0.398 nan 8.270 nan 0.000 0.440 140 E N -0.377 119.870 120.200 0.078 0.000 2.107 140 E HA -0.178 4.173 4.350 0.001 0.000 0.191 140 E C 1.343 178.114 176.600 0.285 0.000 0.982 140 E CA 1.066 57.553 56.400 0.146 0.000 0.809 140 E CB -0.182 29.596 29.700 0.130 0.000 0.756 140 E HN 0.249 nan 8.360 nan 0.000 0.459 141 W N 0.944 122.311 121.300 0.111 0.000 2.374 141 W HA -0.066 4.598 4.660 0.006 0.000 0.288 141 W C 2.282 178.995 176.519 0.323 0.000 1.218 141 W CA 1.699 59.231 57.345 0.312 0.000 1.245 141 W CB -1.003 28.701 29.460 0.408 0.000 1.126 141 W HN 0.104 nan 8.180 nan 0.000 0.545 142 T N -0.215 114.636 114.554 0.494 0.000 2.737 142 T HA -0.207 4.144 4.350 0.001 0.000 0.265 142 T C 1.836 176.650 174.700 0.190 0.000 1.038 142 T CA 1.399 63.742 62.100 0.405 0.000 1.144 142 T CB -0.280 68.857 68.868 0.449 0.000 0.866 142 T HN 0.048 nan 8.240 nan 0.000 0.434 143 Q N 0.734 120.605 119.800 0.117 0.000 2.084 143 Q HA -0.057 4.283 4.340 0.001 0.000 0.202 143 Q C 2.418 178.380 176.000 -0.063 0.000 0.978 143 Q CA 1.185 57.002 55.803 0.024 0.000 0.844 143 Q CB -0.129 28.613 28.738 0.007 0.000 0.898 143 Q HN 0.378 nan 8.270 nan 0.000 0.426 144 K N -0.462 119.837 120.400 -0.168 0.000 2.116 144 K HA -0.066 4.254 4.320 0.001 0.000 0.203 144 K C 1.860 178.154 176.600 -0.511 0.000 1.052 144 K CA 1.050 57.064 56.287 -0.455 0.000 0.952 144 K CB -0.028 31.983 32.500 -0.814 0.000 0.729 144 K HN 0.297 nan 8.250 nan 0.000 0.446 145 Y N -0.853 119.453 120.300 0.010 0.000 2.498 145 Y HA 0.282 4.831 4.550 -0.003 0.000 0.259 145 Y C 1.633 177.511 175.900 -0.037 0.000 1.086 145 Y CA 0.163 58.260 58.100 -0.006 0.000 1.287 145 Y CB 0.239 38.717 38.460 0.030 0.000 1.146 145 Y HN -0.059 nan 8.280 nan 0.000 0.523 146 A N -0.381 122.467 122.820 0.046 0.000 2.465 146 A HA 0.395 4.715 4.320 0.001 0.000 0.255 146 A C 0.408 177.935 177.584 -0.096 0.000 1.274 146 A CA 0.010 51.946 52.037 -0.169 0.000 0.920 146 A CB -0.191 18.436 19.000 -0.622 0.000 1.033 146 A HN 0.011 nan 8.150 nan 0.000 0.516 147 M N 0.000 119.581 119.600 -0.031 0.000 2.572 147 M HA 0.000 4.480 4.480 0.001 0.000 0.227 147 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 147 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411