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 1xf3_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELQMTQSPAS LSASVGETVT ITcRASENIY SYLAWYQQKQ GKSPQLLVYN DATA SEQUENCE AKTLAEGVPS RFSGSGSGTQ FSLKINSLQP EDFGSYYcQH HYGTPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.577 176.600 -0.038 0.000 1.382 1 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 2 L N 2.434 123.617 121.223 -0.066 0.000 2.737 2 L HA 0.054 4.394 4.340 0.000 0.000 0.279 2 L C -0.259 176.573 176.870 -0.063 0.000 1.200 2 L CA 1.049 55.831 54.840 -0.097 0.000 0.952 2 L CB 0.419 42.362 42.059 -0.193 0.000 1.240 2 L HN 0.545 nan 8.230 nan 0.000 0.486 3 Q N 5.303 125.079 119.800 -0.041 0.000 2.333 3 Q HA 0.483 4.823 4.340 0.000 0.000 0.267 3 Q C -0.926 175.072 176.000 -0.004 0.000 1.012 3 Q CA -0.778 55.018 55.803 -0.011 0.000 0.824 3 Q CB 2.492 31.232 28.738 0.003 0.000 1.290 3 Q HN 0.549 nan 8.270 nan 0.000 0.449 4 M N 2.344 121.952 119.600 0.013 0.000 2.114 4 M HA 0.324 4.804 4.480 0.000 0.000 0.332 4 M C -0.810 175.522 176.300 0.053 0.000 1.014 4 M CA -0.387 54.927 55.300 0.023 0.000 0.956 4 M CB 1.290 33.894 32.600 0.006 0.000 1.551 4 M HN 0.415 nan 8.290 nan 0.000 0.427 5 T N 3.230 117.822 114.554 0.063 0.000 2.753 5 T HA 0.348 4.698 4.350 0.000 0.000 0.297 5 T C -0.064 174.696 174.700 0.099 0.000 0.981 5 T CA -0.393 61.751 62.100 0.074 0.000 0.956 5 T CB 1.132 70.037 68.868 0.062 0.000 0.936 5 T HN 0.522 nan 8.240 nan 0.000 0.463 6 Q N 2.838 122.704 119.800 0.111 0.000 2.307 6 Q HA 0.562 4.902 4.340 0.000 0.000 0.262 6 Q C -0.871 175.201 176.000 0.121 0.000 0.961 6 Q CA -0.559 55.334 55.803 0.150 0.000 0.882 6 Q CB 0.812 29.655 28.738 0.174 0.000 1.264 6 Q HN 0.794 nan 8.270 nan 0.000 0.446 7 S N 3.764 119.537 115.700 0.121 0.000 2.569 7 S HA 0.739 5.209 4.470 0.000 0.000 0.280 7 S C -2.772 171.869 174.600 0.069 0.000 1.111 7 S CA -1.363 56.885 58.200 0.079 0.000 0.887 7 S CB 1.925 65.160 63.200 0.059 0.000 1.095 7 S HN 0.500 nan 8.310 nan 0.000 0.476 8 P HA 0.446 nan 4.420 nan 0.000 0.278 8 P C 0.455 177.775 177.300 0.033 0.000 1.258 8 P CA -0.636 62.482 63.100 0.031 0.000 0.811 8 P CB 0.957 32.667 31.700 0.016 0.000 1.063 9 A N 0.700 123.534 122.820 0.024 0.000 2.014 9 A HA 0.050 4.370 4.320 0.000 0.000 0.218 9 A C 1.239 178.831 177.584 0.013 0.000 1.163 9 A CA 1.272 53.319 52.037 0.018 0.000 0.652 9 A CB -0.521 18.484 19.000 0.009 0.000 0.808 9 A HN 0.521 nan 8.150 nan 0.000 0.449 10 S N -0.958 114.749 115.700 0.013 0.000 2.594 10 S HA 0.614 5.084 4.470 0.000 0.000 0.296 10 S C -1.579 173.038 174.600 0.028 0.000 1.124 10 S CA -0.422 57.790 58.200 0.020 0.000 1.011 10 S CB 1.230 64.431 63.200 0.003 0.000 1.016 10 S HN 0.382 nan 8.310 nan 0.000 0.485 11 L N 3.921 125.174 121.223 0.049 0.000 2.439 11 L HA 0.656 4.996 4.340 0.000 0.000 0.270 11 L C -0.711 176.220 176.870 0.102 0.000 0.972 11 L CA 0.053 54.923 54.840 0.051 0.000 0.836 11 L CB 1.941 44.009 42.059 0.015 0.000 1.255 11 L HN 0.563 nan 8.230 nan 0.000 0.404 12 S N 3.362 119.126 115.700 0.107 0.000 2.489 12 S HA 0.978 5.448 4.470 0.000 0.000 0.291 12 S C -0.491 174.198 174.600 0.148 0.000 1.151 12 S CA -0.154 58.144 58.200 0.164 0.000 1.082 12 S CB 1.484 64.792 63.200 0.181 0.000 1.019 12 S HN 0.950 nan 8.310 nan 0.000 0.492 13 A N 2.123 125.068 122.820 0.209 0.000 2.605 13 A HA 0.719 5.039 4.320 0.000 0.000 0.294 13 A C -0.561 177.180 177.584 0.263 0.000 1.062 13 A CA -0.742 51.409 52.037 0.189 0.000 0.682 13 A CB 1.098 20.175 19.000 0.129 0.000 1.278 13 A HN 0.594 nan 8.150 nan 0.000 0.410 14 S N -0.232 115.570 115.700 0.170 0.000 2.672 14 S HA 0.539 5.009 4.470 0.000 0.000 0.276 14 S C 0.296 175.026 174.600 0.217 0.000 1.207 14 S CA -0.564 57.725 58.200 0.148 0.000 1.002 14 S CB 1.447 64.683 63.200 0.059 0.000 0.998 14 S HN 0.852 nan 8.310 nan 0.000 0.542 15 V N 2.203 122.237 119.914 0.199 0.000 2.617 15 V HA 0.327 4.447 4.120 0.000 0.000 0.304 15 V C 1.510 177.645 176.094 0.069 0.000 1.040 15 V CA 1.799 64.199 62.300 0.166 0.000 1.149 15 V CB -0.134 31.761 31.823 0.121 0.000 0.914 15 V HN 1.279 nan 8.190 nan 0.000 0.487 16 G N 3.438 112.256 108.800 0.030 0.000 2.284 16 G HA2 -0.240 3.720 3.960 0.000 0.000 0.230 16 G HA3 -0.240 3.720 3.960 0.000 0.000 0.230 16 G C 0.335 175.220 174.900 -0.026 0.000 1.021 16 G CA 0.291 45.388 45.100 -0.006 0.000 0.619 16 G HN 0.723 nan 8.290 nan 0.000 0.510 17 E N 1.003 121.195 120.200 -0.013 0.000 2.404 17 E HA 0.449 4.799 4.350 0.000 0.000 0.261 17 E C -0.437 176.117 176.600 -0.077 0.000 1.074 17 E CA 0.442 56.825 56.400 -0.030 0.000 0.917 17 E CB 0.339 30.039 29.700 -0.001 0.000 0.965 17 E HN 0.121 nan 8.360 nan 0.000 0.433 18 T N 3.434 117.938 114.554 -0.083 0.000 2.874 18 T HA 0.300 4.650 4.350 0.000 0.000 0.321 18 T C -0.515 174.109 174.700 -0.127 0.000 1.075 18 T CA -0.671 61.357 62.100 -0.120 0.000 0.966 18 T CB 0.369 69.177 68.868 -0.101 0.000 1.001 18 T HN 0.358 nan 8.240 nan 0.000 0.476 19 V N 1.699 121.508 119.914 -0.175 0.000 2.834 19 V HA 0.876 4.996 4.120 0.000 0.000 0.313 19 V C 0.024 175.989 176.094 -0.214 0.000 1.060 19 V CA -0.596 61.597 62.300 -0.178 0.000 0.989 19 V CB 1.798 33.500 31.823 -0.202 0.000 1.041 19 V HN 0.652 nan 8.190 nan 0.000 0.459 20 T N 3.991 118.438 114.554 -0.179 0.000 2.937 20 T HA 0.672 5.022 4.350 0.000 0.000 0.297 20 T C -0.588 174.014 174.700 -0.162 0.000 0.991 20 T CA -0.067 61.926 62.100 -0.179 0.000 0.990 20 T CB 0.967 69.765 68.868 -0.117 0.000 0.991 20 T HN 0.639 nan 8.240 nan 0.000 0.440 21 I N 3.296 123.732 120.570 -0.224 0.000 2.412 21 I HA 0.533 4.703 4.170 0.000 0.000 0.296 21 I C 0.732 176.843 176.117 -0.011 0.000 0.987 21 I CA -0.668 60.550 61.300 -0.137 0.000 1.180 21 I CB 2.051 39.911 38.000 -0.233 0.000 1.340 21 I HN 0.615 nan 8.210 nan 0.000 0.455 22 T N 1.310 115.950 114.554 0.144 0.000 2.932 22 T HA 0.608 4.958 4.350 0.000 0.000 0.289 22 T C -0.864 174.062 174.700 0.378 0.000 1.039 22 T CA -0.796 61.456 62.100 0.253 0.000 1.024 22 T CB 1.799 70.753 68.868 0.145 0.000 1.090 22 T HN 0.655 nan 8.240 nan 0.000 0.496 23 c N 1.744 120.590 118.600 0.411 0.000 2.446 23 c HA 0.782 5.352 4.570 0.000 0.000 0.329 23 c C -0.110 174.155 174.090 0.292 0.000 1.166 23 c CA -0.529 55.980 56.329 0.301 0.000 1.341 23 c CB 0.798 43.409 42.510 0.168 0.000 1.970 23 c HN 1.005 nan 8.230 nan 0.000 0.452 24 R N 3.209 123.822 120.500 0.190 0.000 2.295 24 R HA 0.803 5.143 4.340 0.000 0.000 0.324 24 R C 0.062 176.443 176.300 0.136 0.000 0.968 24 R CA 0.305 56.502 56.100 0.160 0.000 0.837 24 R CB 1.144 31.501 30.300 0.095 0.000 1.133 24 R HN 1.149 nan 8.270 nan 0.000 0.450 25 A N 2.341 125.265 122.820 0.172 0.000 2.309 25 A HA 0.363 4.683 4.320 0.000 0.000 0.298 25 A C 1.404 179.019 177.584 0.052 0.000 1.165 25 A CA 0.092 52.190 52.037 0.102 0.000 0.821 25 A CB 0.898 19.989 19.000 0.153 0.000 1.102 25 A HN 1.115 nan 8.150 nan 0.000 0.500 26 S N 1.203 116.912 115.700 0.015 0.000 2.474 26 S HA -0.046 4.424 4.470 0.000 0.000 0.235 26 S C 0.483 175.075 174.600 -0.013 0.000 0.997 26 S CA 1.083 59.283 58.200 -0.000 0.000 0.949 26 S CB -0.493 62.701 63.200 -0.010 0.000 0.766 26 S HN 0.886 nan 8.310 nan 0.000 0.517 27 E N 0.034 120.222 120.200 -0.021 0.000 2.429 27 E HA 0.408 4.758 4.350 0.000 0.000 0.276 27 E C -1.303 175.269 176.600 -0.047 0.000 0.953 27 E CA -1.268 55.110 56.400 -0.037 0.000 0.787 27 E CB 0.227 29.902 29.700 -0.042 0.000 1.307 27 E HN -0.039 nan 8.360 nan 0.000 0.458 28 N N 1.380 120.017 118.700 -0.105 0.000 2.414 28 N HA -0.019 4.721 4.740 0.000 0.000 0.268 28 N C 0.268 175.634 175.510 -0.239 0.000 1.286 28 N CA 0.192 53.105 53.050 -0.229 0.000 0.896 28 N CB 0.136 38.398 38.487 -0.376 0.000 1.093 28 N HN 0.630 nan 8.380 nan 0.000 0.480 29 I N 1.180 121.701 120.570 -0.082 0.000 3.936 29 I HA 0.256 4.426 4.170 0.000 0.000 0.330 29 I C -0.198 176.073 176.117 0.256 0.000 1.509 29 I CA -0.644 60.764 61.300 0.181 0.000 1.126 29 I CB -0.435 37.744 38.000 0.299 0.000 1.115 29 I HN 0.355 nan 8.210 nan 0.000 0.424 30 Y N 0.485 120.857 120.300 0.121 0.000 2.877 30 Y HA -0.413 4.137 4.550 0.000 0.000 0.467 30 Y C 1.620 177.516 175.900 -0.007 0.000 1.184 30 Y CA 1.499 59.573 58.100 -0.044 0.000 2.567 30 Y CB -1.613 36.691 38.460 -0.259 0.000 1.217 30 Y HN 0.191 nan 8.280 nan 0.000 0.629 31 S N -0.551 115.101 115.700 -0.081 0.000 2.575 31 S HA 0.227 4.697 4.470 0.000 0.000 0.237 31 S C -0.754 173.759 174.600 -0.145 0.000 0.975 31 S CA -0.252 57.935 58.200 -0.021 0.000 0.960 31 S CB -0.245 62.926 63.200 -0.048 0.000 0.822 31 S HN 0.338 nan 8.310 nan 0.000 0.472 32 Y N 2.277 122.524 120.300 -0.089 0.000 2.830 32 Y HA 0.439 4.989 4.550 0.000 0.000 0.371 32 Y C 0.047 175.385 175.900 -0.938 0.000 1.246 32 Y CA -0.777 56.978 58.100 -0.575 0.000 1.890 32 Y CB -0.208 37.989 38.460 -0.438 0.000 1.995 32 Y HN 0.151 nan 8.280 nan 0.000 0.430 33 L N 1.383 122.245 121.223 -0.602 0.000 2.438 33 L HA 0.854 5.194 4.340 0.000 0.000 0.270 33 L C -0.976 175.756 176.870 -0.230 0.000 0.972 33 L CA -0.568 53.927 54.840 -0.576 0.000 0.831 33 L CB 1.744 43.211 42.059 -0.987 0.000 1.273 33 L HN 0.295 nan 8.230 nan 0.000 0.405 34 A N 4.117 126.833 122.820 -0.172 0.000 2.356 34 A HA 0.792 5.112 4.320 0.000 0.000 0.323 34 A C -2.062 175.308 177.584 -0.356 0.000 1.119 34 A CA -0.495 51.478 52.037 -0.107 0.000 0.790 34 A CB 1.088 20.091 19.000 0.005 0.000 1.273 34 A HN 0.739 nan 8.150 nan 0.000 0.452 35 W N 0.361 121.553 121.300 -0.181 0.000 2.587 35 W HA 0.642 5.302 4.660 0.000 0.000 0.324 35 W C -1.127 175.231 176.519 -0.267 0.000 1.040 35 W CA 0.016 57.329 57.345 -0.053 0.000 1.222 35 W CB 1.493 30.993 29.460 0.066 0.000 1.381 35 W HN 0.628 nan 8.180 nan 0.000 0.483 36 Y N 1.118 121.695 120.300 0.461 0.000 2.549 36 Y HA 0.437 4.987 4.550 0.000 0.000 0.339 36 Y C -0.014 176.023 175.900 0.227 0.000 1.053 36 Y CA -1.294 56.985 58.100 0.299 0.000 1.105 36 Y CB 1.982 40.607 38.460 0.275 0.000 1.258 36 Y HN 0.275 nan 8.280 nan 0.000 0.478 37 Q N 2.204 122.102 119.800 0.163 0.000 2.330 37 Q HA 0.332 4.672 4.340 0.000 0.000 0.269 37 Q C -1.606 174.364 176.000 -0.050 0.000 1.022 37 Q CA -0.854 54.831 55.803 -0.197 0.000 0.796 37 Q CB 1.811 30.330 28.738 -0.365 0.000 1.271 37 Q HN 0.780 nan 8.270 nan 0.000 0.450 38 Q N 4.028 123.799 119.800 -0.049 0.000 2.339 38 Q HA 0.316 4.656 4.340 0.000 0.000 0.268 38 Q C -1.071 174.926 176.000 -0.004 0.000 1.027 38 Q CA -0.595 55.226 55.803 0.030 0.000 0.759 38 Q CB 1.195 30.023 28.738 0.149 0.000 1.244 38 Q HN 0.460 nan 8.270 nan 0.000 0.464 39 K N 1.680 122.079 120.400 -0.002 0.000 2.168 39 K HA 0.151 4.471 4.320 0.000 0.000 0.258 39 K C 0.009 176.631 176.600 0.037 0.000 1.010 39 K CA -0.007 56.292 56.287 0.020 0.000 0.929 39 K CB 0.616 33.132 32.500 0.026 0.000 0.998 39 K HN 0.743 nan 8.250 nan 0.000 0.479 40 Q N 0.671 120.501 119.800 0.049 0.000 2.264 40 Q HA 0.231 4.571 4.340 0.000 0.000 0.296 40 Q C 1.071 177.093 176.000 0.036 0.000 1.103 40 Q CA 0.853 56.685 55.803 0.048 0.000 0.967 40 Q CB -0.594 28.177 28.738 0.054 0.000 1.090 40 Q HN 0.889 nan 8.270 nan 0.000 0.379 41 G N 0.986 109.804 108.800 0.030 0.000 2.284 41 G HA2 -0.184 3.776 3.960 0.000 0.000 0.230 41 G HA3 -0.184 3.776 3.960 0.000 0.000 0.230 41 G C 0.495 175.401 174.900 0.011 0.000 1.021 41 G CA 0.218 45.330 45.100 0.020 0.000 0.619 41 G HN 0.756 nan 8.290 nan 0.000 0.510 42 K N 1.133 121.540 120.400 0.012 0.000 2.177 42 K HA 0.722 5.042 4.320 0.000 0.000 0.238 42 K C 0.547 177.142 176.600 -0.008 0.000 1.015 42 K CA -0.427 55.862 56.287 0.004 0.000 0.922 42 K CB 0.532 33.037 32.500 0.008 0.000 1.127 42 K HN 0.190 nan 8.250 nan 0.000 0.469 43 S N 2.096 117.787 115.700 -0.014 0.000 2.576 43 S HA 0.220 4.690 4.470 0.000 0.000 0.276 43 S C -2.124 172.467 174.600 -0.015 0.000 1.339 43 S CA -0.817 57.366 58.200 -0.028 0.000 1.039 43 S CB 0.192 63.376 63.200 -0.026 0.000 0.902 43 S HN 0.304 nan 8.310 nan 0.000 0.516 44 P HA 0.149 nan 4.420 nan 0.000 0.270 44 P C -0.750 176.597 177.300 0.079 0.000 1.227 44 P CA -0.107 63.006 63.100 0.022 0.000 0.788 44 P CB 0.370 32.039 31.700 -0.052 0.000 0.926 45 Q N 0.247 120.140 119.800 0.156 0.000 2.305 45 Q HA 0.418 4.758 4.340 0.000 0.000 0.271 45 Q C -1.133 175.013 176.000 0.243 0.000 1.046 45 Q CA -1.138 54.757 55.803 0.154 0.000 0.798 45 Q CB 2.072 30.837 28.738 0.044 0.000 1.286 45 Q HN 0.259 nan 8.270 nan 0.000 0.435 46 L N 3.495 124.851 121.223 0.223 0.000 2.477 46 L HA 0.058 4.398 4.340 0.000 0.000 0.272 46 L C -0.170 176.669 176.870 -0.051 0.000 1.157 46 L CA 0.891 55.731 54.840 0.001 0.000 0.889 46 L CB 0.230 42.304 42.059 0.025 0.000 1.158 46 L HN 0.803 nan 8.230 nan 0.000 0.473 47 L N 4.914 126.077 121.223 -0.100 0.000 2.269 47 L HA 0.256 4.596 4.340 0.000 0.000 0.200 47 L C -0.127 176.733 176.870 -0.018 0.000 1.069 47 L CA 0.144 54.924 54.840 -0.100 0.000 0.804 47 L CB 0.033 42.030 42.059 -0.103 0.000 0.987 47 L HN 0.392 nan 8.230 nan 0.000 0.468 48 V N -0.598 119.337 119.914 0.034 0.000 2.760 48 V HA 0.351 4.471 4.120 0.000 0.000 0.309 48 V C -1.280 174.882 176.094 0.113 0.000 1.077 48 V CA -0.824 61.525 62.300 0.081 0.000 0.910 48 V CB 1.674 33.622 31.823 0.209 0.000 1.008 48 V HN 0.196 nan 8.190 nan 0.000 0.424 49 Y N 1.190 121.507 120.300 0.028 0.000 2.602 49 Y HA 0.622 5.172 4.550 0.000 0.000 0.342 49 Y C 0.544 176.533 175.900 0.150 0.000 1.029 49 Y CA -1.225 56.910 58.100 0.057 0.000 1.080 49 Y CB 1.320 39.735 38.460 -0.075 0.000 1.284 49 Y HN 0.596 nan 8.280 nan 0.000 0.485 50 N N 0.754 119.708 118.700 0.424 0.000 2.741 50 N HA -0.332 4.408 4.740 0.000 0.000 0.250 50 N C 0.795 176.377 175.510 0.120 0.000 1.115 50 N CA 1.084 54.286 53.050 0.254 0.000 0.724 50 N CB -0.822 37.764 38.487 0.165 0.000 1.090 50 N HN 1.580 nan 8.380 nan 0.000 0.558 51 A N -2.705 120.198 122.820 0.138 0.000 3.870 51 A HA -0.335 3.985 4.320 0.000 0.000 0.246 51 A C 1.426 179.132 177.584 0.204 0.000 0.669 51 A CA 3.183 55.344 52.037 0.206 0.000 1.221 51 A CB -1.866 17.323 19.000 0.314 0.000 1.199 51 A HN 1.301 nan 8.150 nan 0.000 0.685 52 K N -1.352 119.096 120.400 0.080 0.000 2.554 52 K HA 0.557 4.877 4.320 0.000 0.000 0.211 52 K C 0.298 176.859 176.600 -0.065 0.000 1.226 52 K CA 1.159 57.467 56.287 0.035 0.000 1.025 52 K CB 0.119 32.638 32.500 0.032 0.000 1.021 52 K HN 0.916 nan 8.250 nan 0.000 0.600 53 T N 2.240 116.672 114.554 -0.204 0.000 2.749 53 T HA 0.528 4.878 4.350 0.000 0.000 0.287 53 T C -0.027 174.443 174.700 -0.384 0.000 0.970 53 T CA -0.380 61.490 62.100 -0.382 0.000 0.980 53 T CB 0.577 69.007 68.868 -0.730 0.000 0.924 53 T HN 0.313 nan 8.240 nan 0.000 0.456 54 L N 3.054 124.172 121.223 -0.175 0.000 2.360 54 L HA 0.460 4.800 4.340 0.000 0.000 0.276 54 L C 1.078 177.943 176.870 -0.008 0.000 1.121 54 L CA -0.764 54.037 54.840 -0.066 0.000 0.845 54 L CB 0.260 42.315 42.059 -0.007 0.000 1.143 54 L HN 0.652 nan 8.230 nan 0.000 0.452 55 A N 3.717 126.588 122.820 0.086 0.000 2.425 55 A HA 0.154 4.474 4.320 0.000 0.000 0.242 55 A C 0.265 177.906 177.584 0.095 0.000 1.077 55 A CA -0.373 51.781 52.037 0.195 0.000 0.781 55 A CB 0.095 19.193 19.000 0.162 0.000 1.020 55 A HN 0.767 nan 8.150 nan 0.000 0.494 56 E N -0.147 120.110 120.200 0.095 0.000 2.414 56 E HA 0.335 4.685 4.350 0.000 0.000 0.263 56 E C 1.120 177.740 176.600 0.034 0.000 1.000 56 E CA 1.110 57.543 56.400 0.056 0.000 0.914 56 E CB 0.299 30.029 29.700 0.049 0.000 0.948 56 E HN 1.264 nan 8.360 nan 0.000 0.444 57 G N 1.967 110.784 108.800 0.028 0.000 2.176 57 G HA2 -0.260 3.700 3.960 0.000 0.000 0.253 57 G HA3 -0.260 3.700 3.960 0.000 0.000 0.253 57 G C 0.114 175.020 174.900 0.011 0.000 0.979 57 G CA 0.013 45.125 45.100 0.020 0.000 0.641 57 G HN 0.421 nan 8.290 nan 0.000 0.530 58 V N 2.367 122.284 119.914 0.004 0.000 2.383 58 V HA 0.469 4.589 4.120 0.000 0.000 0.275 58 V C -1.159 174.965 176.094 0.049 0.000 1.036 58 V CA -1.470 60.813 62.300 -0.028 0.000 0.889 58 V CB 1.351 33.122 31.823 -0.087 0.000 0.985 58 V HN 0.178 nan 8.190 nan 0.000 0.459 59 P HA 0.091 nan 4.420 nan 0.000 0.267 59 P C 0.740 178.188 177.300 0.248 0.000 1.201 59 P CA 0.174 63.396 63.100 0.203 0.000 0.775 59 P CB 0.574 32.450 31.700 0.294 0.000 0.854 60 S N 0.558 116.344 115.700 0.143 0.000 2.496 60 S HA -0.054 4.416 4.470 0.000 0.000 0.224 60 S C 1.642 176.282 174.600 0.068 0.000 0.996 60 S CA 0.289 58.548 58.200 0.098 0.000 0.927 60 S CB -0.348 62.882 63.200 0.049 0.000 0.774 60 S HN 0.487 nan 8.310 nan 0.000 0.524 61 R N 0.109 120.627 120.500 0.029 0.000 2.127 61 R HA -0.034 4.306 4.340 0.000 0.000 0.238 61 R C 0.013 176.203 176.300 -0.184 0.000 1.134 61 R CA 0.802 56.835 56.100 -0.112 0.000 0.975 61 R CB -0.772 29.402 30.300 -0.209 0.000 0.865 61 R HN 0.231 nan 8.270 nan 0.000 0.447 62 F N 1.232 121.155 119.950 -0.045 0.000 2.506 62 F HA 0.197 4.724 4.527 0.000 0.000 0.351 62 F C 0.640 176.398 175.800 -0.069 0.000 1.136 62 F CA 0.316 58.278 58.000 -0.063 0.000 1.298 62 F CB 1.266 40.252 39.000 -0.023 0.000 1.145 62 F HN -0.002 nan 8.300 nan 0.000 0.593 63 S N 1.640 117.384 115.700 0.073 0.000 2.550 63 S HA 0.538 5.008 4.470 0.000 0.000 0.274 63 S C -0.656 173.921 174.600 -0.037 0.000 1.110 63 S CA -0.607 57.595 58.200 0.004 0.000 1.013 63 S CB 0.326 63.506 63.200 -0.034 0.000 1.152 63 S HN 1.014 nan 8.310 nan 0.000 0.450 64 G N 2.463 111.267 108.800 0.006 0.000 2.356 64 G HA2 0.651 4.611 3.960 0.000 0.000 0.322 64 G HA3 0.651 4.611 3.960 0.000 0.000 0.322 64 G C -0.198 174.755 174.900 0.089 0.000 1.125 64 G CA -0.135 44.994 45.100 0.049 0.000 0.885 64 G HN 1.198 nan 8.290 nan 0.000 0.467 65 S N 0.518 116.293 115.700 0.125 0.000 2.697 65 S HA 0.959 5.429 4.470 0.000 0.000 0.289 65 S C 0.059 174.762 174.600 0.171 0.000 1.149 65 S CA 0.145 58.410 58.200 0.109 0.000 0.850 65 S CB 1.763 64.984 63.200 0.035 0.000 1.151 65 S HN 2.562 nan 8.310 nan 0.000 0.491 66 G N 0.070 108.905 108.800 0.057 0.000 2.612 66 G HA2 0.431 4.391 3.960 0.000 0.000 0.686 66 G HA3 0.431 4.391 3.960 0.000 0.000 0.686 66 G C -0.461 174.315 174.900 -0.206 0.000 1.274 66 G CA -0.004 45.024 45.100 -0.120 0.000 0.849 66 G HN 2.406 nan 8.290 nan 0.000 0.595 67 S N -1.191 114.138 115.700 -0.618 0.000 2.611 67 S HA 0.929 5.399 4.470 0.000 0.000 0.268 67 S C 1.256 175.511 174.600 -0.575 0.000 1.156 67 S CA 0.678 58.622 58.200 -0.426 0.000 0.817 67 S CB 1.260 64.394 63.200 -0.111 0.000 1.122 67 S HN 3.067 nan 8.310 nan 0.000 0.466 68 G N 1.204 109.898 108.800 -0.177 0.000 5.059 68 G HA2 -0.365 3.595 3.960 0.000 0.000 0.336 68 G HA3 -0.365 3.595 3.960 0.000 0.000 0.336 68 G C 0.907 175.767 174.900 -0.066 0.000 1.364 68 G CA 1.437 46.445 45.100 -0.153 0.000 1.020 68 G HN 1.655 nan 8.290 nan 0.000 0.807 69 T N -0.352 114.072 114.554 -0.217 0.000 2.954 69 T HA 0.410 4.760 4.350 0.000 0.000 0.252 69 T C 0.368 175.003 174.700 -0.108 0.000 0.983 69 T CA 1.341 63.408 62.100 -0.054 0.000 0.941 69 T CB 0.226 69.056 68.868 -0.063 0.000 1.141 69 T HN 0.367 nan 8.240 nan 0.000 0.500 70 Q N 0.734 120.247 119.800 -0.477 0.000 2.325 70 Q HA 0.658 4.998 4.340 0.000 0.000 0.270 70 Q C -1.824 173.819 176.000 -0.595 0.000 1.020 70 Q CA -0.355 55.264 55.803 -0.308 0.000 0.785 70 Q CB 0.917 29.540 28.738 -0.191 0.000 1.259 70 Q HN 0.249 nan 8.270 nan 0.000 0.452 71 F N 0.278 120.295 119.950 0.111 0.000 2.588 71 F HA 0.739 5.266 4.527 0.000 0.000 0.310 71 F C -0.058 175.905 175.800 0.273 0.000 1.082 71 F CA -0.775 57.343 58.000 0.196 0.000 0.929 71 F CB 2.347 41.486 39.000 0.232 0.000 1.254 71 F HN 0.450 nan 8.300 nan 0.000 0.455 72 S N 1.861 117.813 115.700 0.419 0.000 2.549 72 S HA 0.808 5.278 4.470 0.000 0.000 0.280 72 S C -1.804 172.757 174.600 -0.065 0.000 1.109 72 S CA -0.765 57.549 58.200 0.189 0.000 0.905 72 S CB 2.033 65.259 63.200 0.042 0.000 1.081 72 S HN 0.672 nan 8.310 nan 0.000 0.477 73 L N 1.581 122.461 121.223 -0.572 0.000 2.296 73 L HA 0.853 5.193 4.340 0.000 0.000 0.286 73 L C -0.133 176.453 176.870 -0.474 0.000 1.023 73 L CA -0.051 54.299 54.840 -0.817 0.000 0.812 73 L CB 0.897 41.990 42.059 -1.610 0.000 1.223 73 L HN 1.112 nan 8.230 nan 0.000 0.421 74 K N 5.450 125.660 120.400 -0.317 0.000 2.259 74 K HA 0.806 5.126 4.320 0.000 0.000 0.252 74 K C -0.986 175.441 176.600 -0.289 0.000 0.936 74 K CA -0.277 55.852 56.287 -0.265 0.000 0.810 74 K CB 1.443 33.838 32.500 -0.176 0.000 1.143 74 K HN 0.687 nan 8.250 nan 0.000 0.427 75 I N 3.274 123.633 120.570 -0.352 0.000 2.437 75 I HA 0.205 4.375 4.170 0.000 0.000 0.279 75 I C -0.341 175.568 176.117 -0.347 0.000 1.028 75 I CA -0.985 60.036 61.300 -0.466 0.000 1.142 75 I CB 1.500 39.133 38.000 -0.610 0.000 1.266 75 I HN 0.654 nan 8.210 nan 0.000 0.461 76 N N 4.004 122.534 118.700 -0.283 0.000 2.508 76 N HA 0.084 4.824 4.740 0.000 0.000 0.264 76 N C 0.056 175.445 175.510 -0.200 0.000 1.216 76 N CA 0.140 53.071 53.050 -0.197 0.000 0.943 76 N CB 1.115 39.517 38.487 -0.142 0.000 1.113 76 N HN 0.561 nan 8.380 nan 0.000 0.447 77 S N 0.587 116.202 115.700 -0.141 0.000 3.272 77 S HA -0.188 4.282 4.470 0.000 0.000 0.355 77 S C 0.477 174.997 174.600 -0.133 0.000 0.875 77 S CA 0.050 58.185 58.200 -0.108 0.000 1.357 77 S CB -1.207 61.946 63.200 -0.078 0.000 1.069 77 S HN 0.391 nan 8.310 nan 0.000 0.561 78 L N 2.296 123.437 121.223 -0.137 0.000 2.499 78 L HA 0.112 4.452 4.340 0.000 0.000 0.281 78 L C 1.023 177.868 176.870 -0.041 0.000 1.234 78 L CA 0.405 55.153 54.840 -0.154 0.000 0.839 78 L CB 0.206 42.162 42.059 -0.173 0.000 1.104 78 L HN 0.530 nan 8.230 nan 0.000 0.500 79 Q N 1.794 121.585 119.800 -0.015 0.000 2.458 79 Q HA 0.320 4.660 4.340 0.000 0.000 0.282 79 Q C -1.834 174.283 176.000 0.196 0.000 1.106 79 Q CA -1.889 53.960 55.803 0.078 0.000 0.814 79 Q CB 1.456 30.229 28.738 0.057 0.000 1.425 79 Q HN 0.207 nan 8.270 nan 0.000 0.437 80 P HA -0.222 nan 4.420 nan 0.000 0.216 80 P C 0.951 178.422 177.300 0.285 0.000 1.150 80 P CA 1.581 64.833 63.100 0.254 0.000 0.843 80 P CB 0.309 32.084 31.700 0.126 0.000 0.787 81 E N -0.630 119.689 120.200 0.198 0.000 2.347 81 E HA -0.156 4.194 4.350 0.000 0.000 0.196 81 E C 0.706 177.430 176.600 0.207 0.000 1.008 81 E CA 1.018 57.525 56.400 0.179 0.000 0.852 81 E CB -0.897 28.885 29.700 0.137 0.000 0.783 81 E HN 0.251 nan 8.360 nan 0.000 0.505 82 D N 0.485 121.003 120.400 0.197 0.000 2.348 82 D HA 0.017 4.657 4.640 0.000 0.000 0.216 82 D C -0.226 176.126 176.300 0.086 0.000 0.970 82 D CA 0.339 54.434 54.000 0.160 0.000 0.889 82 D CB -0.333 40.438 40.800 -0.047 0.000 0.912 82 D HN 0.126 nan 8.370 nan 0.000 0.524 83 F N 0.383 120.443 119.950 0.183 0.000 2.438 83 F HA 0.480 5.007 4.527 0.000 0.000 0.356 83 F C 1.468 177.359 175.800 0.152 0.000 1.099 83 F CA 0.277 58.382 58.000 0.175 0.000 1.185 83 F CB 1.416 40.478 39.000 0.104 0.000 1.115 83 F HN -0.090 nan 8.300 nan 0.000 0.526 84 G N 1.078 110.071 108.800 0.322 0.000 2.498 84 G HA2 0.371 4.331 3.960 0.000 0.000 0.181 84 G HA3 0.371 4.331 3.960 0.000 0.000 0.181 84 G C -1.533 173.471 174.900 0.174 0.000 1.169 84 G CA -0.735 44.469 45.100 0.174 0.000 0.992 84 G HN 0.476 nan 8.290 nan 0.000 0.490 85 S N -0.722 114.995 115.700 0.030 0.000 2.513 85 S HA 0.796 5.266 4.470 0.000 0.000 0.299 85 S C -1.802 172.724 174.600 -0.123 0.000 1.087 85 S CA -0.268 57.941 58.200 0.015 0.000 1.012 85 S CB 1.563 64.768 63.200 0.008 0.000 1.044 85 S HN 0.448 nan 8.310 nan 0.000 0.485 86 Y N 0.906 121.126 120.300 -0.133 0.000 2.386 86 Y HA 0.513 5.063 4.550 0.000 0.000 0.334 86 Y C -1.172 174.725 175.900 -0.004 0.000 1.002 86 Y CA -0.721 57.422 58.100 0.070 0.000 1.068 86 Y CB 1.383 39.916 38.460 0.123 0.000 1.203 86 Y HN 0.628 nan 8.280 nan 0.000 0.443 87 Y N 1.800 122.432 120.300 0.554 0.000 2.442 87 Y HA 0.547 5.097 4.550 0.000 0.000 0.344 87 Y C 0.073 176.208 175.900 0.392 0.000 0.976 87 Y CA -1.325 57.042 58.100 0.445 0.000 1.040 87 Y CB 1.485 40.166 38.460 0.369 0.000 1.228 87 Y HN 0.767 nan 8.280 nan 0.000 0.451 88 c N 1.635 120.344 118.600 0.182 0.000 2.382 88 c HA 0.811 5.381 4.570 0.000 0.000 0.363 88 c C -0.513 173.544 174.090 -0.055 0.000 1.213 88 c CA -0.517 55.578 56.329 -0.390 0.000 2.363 88 c CB 1.187 43.118 42.510 -0.965 0.000 2.397 88 c HN 0.908 nan 8.230 nan 0.000 0.573 89 Q N 0.798 120.464 119.800 -0.222 0.000 2.281 89 Q HA 0.217 4.557 4.340 0.000 0.000 0.263 89 Q C -1.293 174.560 176.000 -0.246 0.000 0.989 89 Q CA -0.255 55.385 55.803 -0.272 0.000 0.852 89 Q CB 1.323 29.805 28.738 -0.426 0.000 1.337 89 Q HN 1.052 nan 8.270 nan 0.000 0.418 90 H N 3.617 122.503 119.070 -0.307 0.000 2.803 90 H HA 0.064 4.620 4.556 0.000 0.000 0.330 90 H C -0.576 174.646 175.328 -0.177 0.000 1.057 90 H CA 1.036 56.922 56.048 -0.270 0.000 1.458 90 H CB 0.651 30.297 29.762 -0.194 0.000 1.470 90 H HN 0.856 nan 8.280 nan 0.000 0.560 91 H N 2.034 120.698 119.070 -0.677 0.000 2.750 91 H HA 0.179 4.735 4.556 0.000 0.000 0.252 91 H C 0.920 175.902 175.328 -0.578 0.000 1.176 91 H CA 0.129 55.888 56.048 -0.482 0.000 0.987 91 H CB -1.412 28.219 29.762 -0.220 0.000 1.810 91 H HN 0.497 nan 8.280 nan 0.000 0.630 92 Y N 0.954 120.673 120.300 -0.968 0.000 2.196 92 Y HA 0.456 5.006 4.550 0.000 0.000 0.265 92 Y C 1.415 177.118 175.900 -0.327 0.000 1.076 92 Y CA 0.467 58.129 58.100 -0.729 0.000 1.070 92 Y CB -0.853 37.284 38.460 -0.538 0.000 1.009 92 Y HN 0.596 nan 8.280 nan 0.000 0.473 93 G N -1.088 107.677 108.800 -0.058 0.000 3.262 93 G HA2 0.458 4.418 3.960 0.000 0.000 0.229 93 G HA3 0.458 4.418 3.960 0.000 0.000 0.229 93 G C -0.080 174.885 174.900 0.109 0.000 1.280 93 G CA 0.117 45.222 45.100 0.007 0.000 0.951 93 G HN 1.004 nan 8.290 nan 0.000 0.589 94 T N 0.335 114.922 114.554 0.055 0.000 2.913 94 T HA 0.594 4.944 4.350 0.000 0.000 0.297 94 T C -2.105 172.612 174.700 0.029 0.000 1.029 94 T CA -0.941 61.184 62.100 0.041 0.000 1.104 94 T CB 1.297 70.172 68.868 0.012 0.000 0.964 94 T HN 0.403 nan 8.240 nan 0.000 0.532 95 P HA 0.318 nan 4.420 nan 0.000 0.282 95 P C -0.324 177.013 177.300 0.061 0.000 1.249 95 P CA -0.792 62.317 63.100 0.015 0.000 0.806 95 P CB 0.705 32.401 31.700 -0.007 0.000 0.984 96 L N 2.200 123.441 121.223 0.030 0.000 2.480 96 L HA 0.133 4.473 4.340 0.000 0.000 0.243 96 L C 0.361 177.136 176.870 -0.157 0.000 1.315 96 L CA 0.101 54.934 54.840 -0.013 0.000 1.231 96 L CB -1.071 40.929 42.059 -0.098 0.000 1.444 96 L HN 0.335 nan 8.230 nan 0.000 0.409 97 T N 0.708 115.218 114.554 -0.072 0.000 2.901 97 T HA 0.276 4.626 4.350 0.000 0.000 0.301 97 T C 0.038 174.644 174.700 -0.157 0.000 1.012 97 T CA 0.048 62.105 62.100 -0.072 0.000 1.135 97 T CB 0.466 69.316 68.868 -0.030 0.000 0.936 97 T HN 0.014 nan 8.240 nan 0.000 0.539 98 F N 1.317 121.273 119.950 0.011 0.000 2.375 98 F HA 0.519 5.046 4.527 0.000 0.000 0.333 98 F C 1.371 177.205 175.800 0.056 0.000 1.104 98 F CA -0.496 57.522 58.000 0.029 0.000 1.149 98 F CB 0.676 39.676 39.000 0.000 0.000 1.190 98 F HN 0.658 nan 8.300 nan 0.000 0.533 99 G N 0.504 109.468 108.800 0.274 0.000 2.634 99 G HA2 0.380 4.340 3.960 0.000 0.000 0.255 99 G HA3 0.380 4.340 3.960 0.000 0.000 0.255 99 G C 0.686 175.760 174.900 0.290 0.000 1.205 99 G CA -0.132 45.095 45.100 0.212 0.000 0.884 99 G HN 0.899 nan 8.290 nan 0.000 0.549 100 A N -0.553 122.386 122.820 0.199 0.000 2.067 100 A HA 0.486 4.806 4.320 0.000 0.000 0.219 100 A C 1.556 179.250 177.584 0.183 0.000 1.158 100 A CA 1.639 53.786 52.037 0.183 0.000 0.661 100 A CB -0.859 18.208 19.000 0.110 0.000 0.801 100 A HN 2.598 nan 8.150 nan 0.000 0.452 101 G N -2.707 106.152 108.800 0.098 0.000 2.712 101 G HA2 0.155 4.115 3.960 0.000 0.000 0.686 101 G HA3 0.155 4.115 3.960 0.000 0.000 0.686 101 G C -0.532 174.297 174.900 -0.118 0.000 1.181 101 G CA -0.362 44.602 45.100 -0.226 0.000 0.762 101 G HN 0.680 nan 8.290 nan 0.000 0.641 102 T N 1.942 116.414 114.554 -0.137 0.000 2.847 102 T HA 0.497 4.847 4.350 0.000 0.000 0.291 102 T C 0.161 174.876 174.700 0.025 0.000 0.998 102 T CA -0.610 61.488 62.100 -0.005 0.000 0.967 102 T CB 1.601 70.504 68.868 0.060 0.000 0.954 102 T HN 0.645 nan 8.240 nan 0.000 0.441 103 K N 4.287 124.710 120.400 0.039 0.000 2.231 103 K HA 0.320 4.640 4.320 0.000 0.000 0.275 103 K C -0.247 176.436 176.600 0.137 0.000 1.105 103 K CA -0.556 55.783 56.287 0.087 0.000 0.931 103 K CB 0.333 32.869 32.500 0.061 0.000 1.296 103 K HN 0.529 nan 8.250 nan 0.000 0.446 104 L N 4.077 125.424 121.223 0.206 0.000 2.456 104 L HA 0.070 4.410 4.340 0.000 0.000 0.277 104 L C -0.465 176.654 176.870 0.416 0.000 1.124 104 L CA 0.382 55.359 54.840 0.229 0.000 0.880 104 L CB 0.595 42.750 42.059 0.161 0.000 1.192 104 L HN 0.604 nan 8.230 nan 0.000 0.463 105 E N 6.440 126.869 120.200 0.382 0.000 2.256 105 E HA 0.335 4.685 4.350 0.000 0.000 0.267 105 E C -1.039 175.705 176.600 0.240 0.000 0.892 105 E CA -0.810 55.768 56.400 0.298 0.000 0.775 105 E CB 2.249 32.066 29.700 0.195 0.000 1.207 105 E HN 0.718 nan 8.360 nan 0.000 0.420 106 L N 3.848 125.004 121.223 -0.112 0.000 2.369 106 L HA 0.336 4.676 4.340 0.000 0.000 0.279 106 L C 0.781 177.588 176.870 -0.105 0.000 1.108 106 L CA -0.199 54.439 54.840 -0.337 0.000 0.852 106 L CB 0.520 42.215 42.059 -0.605 0.000 1.169 106 L HN 0.796 nan 8.230 nan 0.000 0.452 107 K N 6.523 126.916 120.400 -0.011 0.000 2.336 107 K HA 0.365 4.685 4.320 0.000 0.000 0.262 107 K C -0.204 176.238 176.600 -0.262 0.000 0.992 107 K CA 0.056 56.333 56.287 -0.017 0.000 0.927 107 K CB 1.169 33.717 32.500 0.079 0.000 0.956 107 K HN 0.975 nan 8.250 nan 0.000 0.495 108 R N -0.066 120.114 120.500 -0.534 0.000 3.174 108 R HA 0.718 5.058 4.340 0.000 0.000 0.261 108 R C -0.817 175.307 176.300 -0.294 0.000 1.071 108 R CA -0.619 55.202 56.100 -0.464 0.000 0.936 108 R CB 0.491 30.437 30.300 -0.590 0.000 1.436 108 R HN 0.817 nan 8.270 nan 0.000 0.424 109 A N 0.816 123.531 122.820 -0.175 0.000 2.340 109 A HA 0.354 4.674 4.320 0.000 0.000 0.268 109 A C -0.735 176.922 177.584 0.121 0.000 1.100 109 A CA -0.514 51.522 52.037 -0.002 0.000 0.803 109 A CB 0.110 19.107 19.000 -0.005 0.000 1.043 109 A HN 0.570 nan 8.150 nan 0.000 0.488 110 D N 0.746 121.286 120.400 0.233 0.000 2.455 110 D HA 0.418 5.058 4.640 0.000 0.000 0.241 110 D C 0.088 176.488 176.300 0.167 0.000 1.138 110 D CA 1.312 55.487 54.000 0.292 0.000 0.877 110 D CB 0.988 41.910 40.800 0.202 0.000 1.187 110 D HN 0.710 nan 8.370 nan 0.000 0.451 111 A N 1.284 124.203 122.820 0.165 0.000 2.398 111 A HA 0.675 4.995 4.320 0.000 0.000 0.301 111 A C -0.249 177.293 177.584 -0.069 0.000 1.041 111 A CA -0.704 51.369 52.037 0.060 0.000 0.711 111 A CB 1.485 20.534 19.000 0.082 0.000 1.240 111 A HN 0.553 nan 8.150 nan 0.000 0.420 112 A N 3.368 126.126 122.820 -0.103 0.000 2.386 112 A HA 0.682 5.002 4.320 0.000 0.000 0.248 112 A C -2.265 175.281 177.584 -0.064 0.000 1.082 112 A CA -1.124 50.797 52.037 -0.192 0.000 0.789 112 A CB -0.401 18.541 19.000 -0.096 0.000 1.025 112 A HN 0.598 nan 8.150 nan 0.000 0.490 113 P HA 0.211 nan 4.420 nan 0.000 0.279 113 P C -0.583 176.767 177.300 0.083 0.000 1.239 113 P CA 0.016 63.183 63.100 0.113 0.000 0.789 113 P CB 0.679 32.408 31.700 0.048 0.000 0.933 114 T N 2.337 116.967 114.554 0.127 0.000 2.727 114 T HA 0.279 4.629 4.350 0.000 0.000 0.298 114 T C 0.169 174.942 174.700 0.122 0.000 0.942 114 T CA -0.244 61.915 62.100 0.099 0.000 0.997 114 T CB 0.010 68.935 68.868 0.096 0.000 0.917 114 T HN 0.091 nan 8.240 nan 0.000 0.487 115 V N 3.783 123.744 119.914 0.078 0.000 2.398 115 V HA 0.510 4.630 4.120 0.000 0.000 0.286 115 V C 0.168 176.291 176.094 0.049 0.000 1.026 115 V CA -0.694 61.647 62.300 0.069 0.000 0.868 115 V CB 1.510 33.334 31.823 0.003 0.000 0.982 115 V HN 0.872 nan 8.190 nan 0.000 0.443 116 S N 5.155 120.910 115.700 0.091 0.000 2.500 116 S HA 0.727 5.197 4.470 0.000 0.000 0.301 116 S C -0.541 173.948 174.600 -0.185 0.000 1.092 116 S CA -0.434 57.740 58.200 -0.042 0.000 1.030 116 S CB 2.006 65.290 63.200 0.141 0.000 1.031 116 S HN 0.696 nan 8.310 nan 0.000 0.483 117 I N 2.294 122.613 120.570 -0.417 0.000 2.603 117 I HA 0.682 4.852 4.170 0.000 0.000 0.300 117 I C -1.897 173.801 176.117 -0.699 0.000 1.017 117 I CA -1.108 60.015 61.300 -0.295 0.000 1.098 117 I CB 1.102 39.105 38.000 0.006 0.000 1.279 117 I HN 0.597 nan 8.210 nan 0.000 0.437 118 F N 6.454 126.363 119.950 -0.067 0.000 2.617 118 F HA 0.474 5.001 4.527 0.000 0.000 0.325 118 F C -2.363 173.245 175.800 -0.319 0.000 1.179 118 F CA -1.794 56.081 58.000 -0.208 0.000 0.965 118 F CB 1.506 40.407 39.000 -0.165 0.000 1.232 118 F HN 0.251 nan 8.300 nan 0.000 0.461 119 P HA 0.172 nan 4.420 nan 0.000 0.272 119 P C -2.570 174.580 177.300 -0.250 0.000 1.240 119 P CA -1.190 61.590 63.100 -0.532 0.000 0.791 119 P CB -0.042 31.221 31.700 -0.728 0.000 0.978 120 P HA 0.009 nan 4.420 nan 0.000 0.264 120 P C -0.031 177.155 177.300 -0.190 0.000 1.193 120 P CA 0.217 63.130 63.100 -0.311 0.000 0.763 120 P CB -0.035 31.332 31.700 -0.555 0.000 0.810 121 S N 1.346 116.964 115.700 -0.137 0.000 2.579 121 S HA 0.049 4.519 4.470 0.000 0.000 0.275 121 S C 1.536 176.093 174.600 -0.072 0.000 1.345 121 S CA 0.209 58.357 58.200 -0.086 0.000 1.031 121 S CB 0.267 63.423 63.200 -0.073 0.000 0.892 121 S HN 0.499 nan 8.310 nan 0.000 0.529 122 S N 1.316 116.992 115.700 -0.040 0.000 2.399 122 S HA -0.173 4.297 4.470 0.000 0.000 0.231 122 S C 1.382 175.966 174.600 -0.027 0.000 1.022 122 S CA 1.162 59.349 58.200 -0.022 0.000 0.983 122 S CB -0.783 62.414 63.200 -0.006 0.000 0.803 122 S HN 0.822 nan 8.310 nan 0.000 0.480 123 E N 1.366 121.546 120.200 -0.033 0.000 2.085 123 E HA -0.171 4.179 4.350 0.000 0.000 0.194 123 E C 2.295 178.871 176.600 -0.040 0.000 0.994 123 E CA 1.485 57.866 56.400 -0.032 0.000 0.801 123 E CB -0.295 29.386 29.700 -0.033 0.000 0.743 123 E HN 0.747 nan 8.360 nan 0.000 0.453 124 Q N -0.019 119.746 119.800 -0.058 0.000 2.079 124 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 124 Q C 1.885 177.847 176.000 -0.063 0.000 0.974 124 Q CA 0.822 56.583 55.803 -0.069 0.000 0.840 124 Q CB 0.022 28.699 28.738 -0.101 0.000 0.898 124 Q HN 0.190 nan 8.270 nan 0.000 0.430 125 L N 0.705 121.891 121.223 -0.062 0.000 2.081 125 L HA -0.195 4.145 4.340 0.000 0.000 0.212 125 L C 2.647 179.510 176.870 -0.013 0.000 1.080 125 L CA 2.410 57.230 54.840 -0.035 0.000 0.754 125 L CB -1.382 40.670 42.059 -0.012 0.000 0.893 125 L HN 0.492 nan 8.230 nan 0.000 0.433 126 T N -4.385 110.161 114.554 -0.013 0.000 2.962 126 T HA -0.127 4.223 4.350 0.000 0.000 0.270 126 T C 1.980 176.674 174.700 -0.010 0.000 1.088 126 T CA 1.084 63.180 62.100 -0.007 0.000 1.127 126 T CB -0.570 68.294 68.868 -0.006 0.000 0.883 126 T HN 0.406 nan 8.240 nan 0.000 0.493 127 S N 0.915 116.604 115.700 -0.018 0.000 2.481 127 S HA 0.322 4.792 4.470 0.000 0.000 0.231 127 S C 1.967 176.558 174.600 -0.015 0.000 0.996 127 S CA 0.735 58.925 58.200 -0.018 0.000 0.942 127 S CB -0.867 62.317 63.200 -0.026 0.000 0.768 127 S HN 1.397 nan 8.310 nan 0.000 0.520 128 G N -0.436 108.355 108.800 -0.014 0.000 2.144 128 G HA2 0.023 3.983 3.960 0.000 0.000 0.218 128 G HA3 0.023 3.983 3.960 0.000 0.000 0.218 128 G C 0.261 175.153 174.900 -0.013 0.000 0.988 128 G CA -0.197 44.900 45.100 -0.005 0.000 0.659 128 G HN 1.141 nan 8.290 nan 0.000 0.522 129 G N -1.010 107.769 108.800 -0.035 0.000 2.568 129 G HA2 0.955 4.915 3.960 0.000 0.000 0.313 129 G HA3 0.955 4.915 3.960 0.000 0.000 0.313 129 G C -0.485 174.351 174.900 -0.107 0.000 1.227 129 G CA -0.148 44.918 45.100 -0.057 0.000 0.979 129 G HN 1.690 nan 8.290 nan 0.000 0.486 130 A N 0.183 122.914 122.820 -0.150 0.000 2.466 130 A HA 0.731 5.051 4.320 0.000 0.000 0.284 130 A C -0.527 176.886 177.584 -0.285 0.000 1.049 130 A CA -0.437 51.424 52.037 -0.294 0.000 0.760 130 A CB 1.358 20.113 19.000 -0.408 0.000 1.274 130 A HN 0.829 nan 8.150 nan 0.000 0.412 131 S N 0.755 116.281 115.700 -0.289 0.000 2.500 131 S HA 0.673 5.143 4.470 0.000 0.000 0.301 131 S C -0.449 173.996 174.600 -0.257 0.000 1.092 131 S CA -0.539 57.511 58.200 -0.251 0.000 1.030 131 S CB 1.704 64.795 63.200 -0.182 0.000 1.031 131 S HN 0.771 nan 8.310 nan 0.000 0.483 132 V N 3.260 123.022 119.914 -0.253 0.000 2.417 132 V HA 0.557 4.677 4.120 0.000 0.000 0.291 132 V C -0.375 175.703 176.094 -0.025 0.000 1.024 132 V CA -0.685 61.554 62.300 -0.102 0.000 0.861 132 V CB 1.446 33.255 31.823 -0.023 0.000 0.985 132 V HN 0.661 nan 8.190 nan 0.000 0.436 133 V N 3.487 123.455 119.914 0.091 0.000 2.513 133 V HA 0.474 4.594 4.120 0.000 0.000 0.299 133 V C -0.297 175.874 176.094 0.127 0.000 1.035 133 V CA -0.474 61.840 62.300 0.022 0.000 0.889 133 V CB 1.905 33.580 31.823 -0.247 0.000 0.988 133 V HN 1.009 nan 8.190 nan 0.000 0.440 134 c N 5.982 124.637 118.600 0.092 0.000 2.364 134 c HA 0.724 5.294 4.570 0.000 0.000 0.324 134 c C -0.679 173.360 174.090 -0.085 0.000 1.234 134 c CA -0.718 55.615 56.329 0.006 0.000 1.417 134 c CB -0.270 42.208 42.510 -0.053 0.000 2.101 134 c HN 0.667 nan 8.230 nan 0.000 0.466 135 F N 5.698 125.785 119.950 0.228 0.000 2.404 135 F HA 0.688 5.215 4.527 0.000 0.000 0.339 135 F C 0.012 175.895 175.800 0.139 0.000 1.105 135 F CA -0.953 57.153 58.000 0.175 0.000 1.087 135 F CB 1.086 40.208 39.000 0.204 0.000 1.143 135 F HN 0.260 nan 8.300 nan 0.000 0.491 136 L N 4.469 125.908 121.223 0.360 0.000 2.388 136 L HA 0.435 4.775 4.340 0.000 0.000 0.267 136 L C -0.717 176.425 176.870 0.453 0.000 0.995 136 L CA -0.360 54.667 54.840 0.312 0.000 0.864 136 L CB 0.766 42.947 42.059 0.202 0.000 1.216 136 L HN 0.431 nan 8.230 nan 0.000 0.430 137 N N 1.549 120.454 118.700 0.342 0.000 2.384 137 N HA 0.394 5.135 4.740 0.000 0.000 0.301 137 N C -0.271 175.349 175.510 0.183 0.000 1.133 137 N CA -0.938 52.246 53.050 0.223 0.000 0.853 137 N CB 1.335 39.891 38.487 0.116 0.000 1.241 137 N HN 0.436 nan 8.380 nan 0.000 0.502 138 N N -0.383 118.333 118.700 0.027 0.000 2.705 138 N HA -0.220 4.520 4.740 0.000 0.000 0.255 138 N C -1.202 174.353 175.510 0.075 0.000 1.008 138 N CA 0.587 53.631 53.050 -0.010 0.000 0.742 138 N CB -1.543 36.952 38.487 0.013 0.000 0.906 138 N HN 0.472 nan 8.380 nan 0.000 0.541 139 F N -1.981 118.036 119.950 0.111 0.000 2.483 139 F HA 0.827 5.354 4.527 0.000 0.000 0.329 139 F C -0.134 175.824 175.800 0.263 0.000 1.064 139 F CA -1.392 56.674 58.000 0.111 0.000 0.986 139 F CB 1.166 40.227 39.000 0.101 0.000 1.218 139 F HN 0.014 nan 8.300 nan 0.000 0.484 140 Y N 2.323 122.838 120.300 0.359 0.000 2.482 140 Y HA 0.494 5.044 4.550 0.000 0.000 0.334 140 Y C -2.895 173.258 175.900 0.421 0.000 1.091 140 Y CA -2.400 55.889 58.100 0.315 0.000 1.027 140 Y CB 2.418 40.951 38.460 0.121 0.000 1.306 140 Y HN 0.508 nan 8.280 nan 0.000 0.446 141 P HA 0.082 nan 4.420 nan 0.000 0.289 141 P C 0.041 177.308 177.300 -0.056 0.000 1.299 141 P CA -0.010 62.598 63.100 -0.820 0.000 0.766 141 P CB 0.802 32.082 31.700 -0.699 0.000 1.226 142 K N -1.920 118.439 120.400 -0.070 0.000 2.362 142 K HA -0.053 4.267 4.320 0.000 0.000 0.200 142 K C 0.538 177.266 176.600 0.213 0.000 1.046 142 K CA 0.916 57.321 56.287 0.197 0.000 0.952 142 K CB -1.445 31.099 32.500 0.072 0.000 0.753 142 K HN 0.426 nan 8.250 nan 0.000 0.466 143 D N 0.515 120.898 120.400 -0.028 0.000 2.383 143 D HA 0.389 5.029 4.640 0.000 0.000 0.252 143 D C -0.399 175.749 176.300 -0.253 0.000 1.166 143 D CA -0.149 53.779 54.000 -0.121 0.000 0.879 143 D CB 0.372 41.074 40.800 -0.165 0.000 1.164 143 D HN 0.484 nan 8.370 nan 0.000 0.462 144 I N 2.674 123.145 120.570 -0.165 0.000 2.984 144 I HA 0.319 4.489 4.170 0.000 0.000 0.303 144 I C -1.740 174.335 176.117 -0.069 0.000 1.381 144 I CA -0.806 60.356 61.300 -0.230 0.000 0.988 144 I CB 2.148 39.899 38.000 -0.414 0.000 1.307 144 I HN 0.261 nan 8.210 nan 0.000 0.460 145 N N 3.648 122.302 118.700 -0.076 0.000 2.258 145 N HA 0.731 5.471 4.740 0.000 0.000 0.299 145 N C -1.993 173.497 175.510 -0.033 0.000 1.047 145 N CA -0.387 52.654 53.050 -0.015 0.000 0.814 145 N CB 2.294 40.768 38.487 -0.022 0.000 1.413 145 N HN 0.302 nan 8.380 nan 0.000 0.478 146 V N 2.404 122.316 119.914 -0.003 0.000 2.540 146 V HA 0.508 4.628 4.120 0.000 0.000 0.302 146 V C -0.369 175.690 176.094 -0.057 0.000 1.035 146 V CA -0.758 61.499 62.300 -0.073 0.000 0.873 146 V CB 1.580 33.359 31.823 -0.074 0.000 0.992 146 V HN 0.621 nan 8.190 nan 0.000 0.428 147 K N 3.004 123.321 120.400 -0.139 0.000 2.345 147 K HA 0.513 4.833 4.320 0.000 0.000 0.255 147 K C -1.677 174.828 176.600 -0.158 0.000 0.934 147 K CA -0.491 55.757 56.287 -0.064 0.000 0.801 147 K CB 1.528 34.005 32.500 -0.037 0.000 1.137 147 K HN 0.620 nan 8.250 nan 0.000 0.424 148 W N 2.889 124.194 121.300 0.009 0.000 2.449 148 W HA 0.437 5.097 4.660 0.000 0.000 0.331 148 W C -0.074 176.438 176.519 -0.013 0.000 1.119 148 W CA -0.405 56.947 57.345 0.012 0.000 1.240 148 W CB 1.270 30.747 29.460 0.029 0.000 1.251 148 W HN 0.163 nan 8.180 nan 0.000 0.576 149 K N 3.116 123.660 120.400 0.241 0.000 2.468 149 K HA 0.550 4.870 4.320 0.000 0.000 0.252 149 K C -1.345 175.261 176.600 0.009 0.000 0.932 149 K CA -0.941 55.392 56.287 0.076 0.000 0.794 149 K CB 2.349 34.846 32.500 -0.006 0.000 1.241 149 K HN 0.354 nan 8.250 nan 0.000 0.428 150 I N 3.199 123.686 120.570 -0.137 0.000 2.418 150 I HA 0.137 4.307 4.170 0.000 0.000 0.287 150 I C 0.088 175.985 176.117 -0.367 0.000 1.008 150 I CA -0.394 60.667 61.300 -0.398 0.000 1.104 150 I CB 1.409 39.139 38.000 -0.449 0.000 1.264 150 I HN 0.695 nan 8.210 nan 0.000 0.438 151 D N 4.540 124.718 120.400 -0.369 0.000 3.608 151 D HA -0.235 4.405 4.640 0.000 0.000 0.152 151 D C 0.969 177.183 176.300 -0.143 0.000 0.971 151 D CA 1.816 55.693 54.000 -0.205 0.000 1.072 151 D CB -0.705 40.029 40.800 -0.109 0.000 0.507 151 D HN 0.800 nan 8.370 nan 0.000 0.520 152 G N 0.108 108.850 108.800 -0.097 0.000 4.294 152 G HA2 0.487 4.447 3.960 0.000 0.000 0.301 152 G HA3 0.487 4.447 3.960 0.000 0.000 0.301 152 G C -0.442 174.423 174.900 -0.060 0.000 1.321 152 G CA 0.761 45.819 45.100 -0.070 0.000 1.190 152 G HN 0.656 nan 8.290 nan 0.000 0.600 153 S N -1.408 114.248 115.700 -0.073 0.000 2.535 153 S HA 0.442 4.912 4.470 0.000 0.000 0.272 153 S C -0.832 173.743 174.600 -0.042 0.000 1.149 153 S CA -0.880 57.288 58.200 -0.053 0.000 0.888 153 S CB 2.176 65.343 63.200 -0.055 0.000 1.110 153 S HN 0.238 nan 8.310 nan 0.000 0.463 154 E N 0.516 120.709 120.200 -0.013 0.000 2.415 154 E HA 0.234 4.584 4.350 0.000 0.000 0.262 154 E C -0.369 176.245 176.600 0.023 0.000 1.038 154 E CA -0.194 56.219 56.400 0.021 0.000 0.921 154 E CB 0.515 30.232 29.700 0.029 0.000 0.950 154 E HN 0.495 nan 8.360 nan 0.000 0.438 155 R N 1.786 122.328 120.500 0.070 0.000 2.439 155 R HA 0.120 4.460 4.340 0.000 0.000 0.310 155 R C 0.195 176.548 176.300 0.089 0.000 0.955 155 R CA -0.107 56.026 56.100 0.054 0.000 0.853 155 R CB 1.330 31.654 30.300 0.040 0.000 1.171 155 R HN 0.398 nan 8.270 nan 0.000 0.449 156 Q N 2.326 122.159 119.800 0.055 0.000 2.107 156 Q HA 0.139 4.479 4.340 0.000 0.000 0.195 156 Q C 0.431 176.459 176.000 0.046 0.000 0.964 156 Q CA 1.630 57.471 55.803 0.064 0.000 0.833 156 Q CB -0.375 28.391 28.738 0.047 0.000 0.910 156 Q HN 0.860 nan 8.270 nan 0.000 0.465 157 N N -1.196 117.514 118.700 0.017 0.000 2.489 157 N HA 0.457 5.197 4.740 0.000 0.000 0.284 157 N C 0.748 176.235 175.510 -0.038 0.000 1.158 157 N CA 0.227 53.276 53.050 -0.001 0.000 0.965 157 N CB 1.742 40.232 38.487 0.004 0.000 1.195 157 N HN 0.405 nan 8.380 nan 0.000 0.506 158 G N -0.856 107.915 108.800 -0.048 0.000 2.175 158 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 158 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 158 G C -0.262 174.556 174.900 -0.137 0.000 0.982 158 G CA 0.054 45.100 45.100 -0.090 0.000 0.641 158 G HN 0.518 nan 8.290 nan 0.000 0.527 159 V N 1.738 121.590 119.914 -0.103 0.000 2.385 159 V HA 0.648 4.768 4.120 0.000 0.000 0.269 159 V C 0.232 176.312 176.094 -0.024 0.000 1.043 159 V CA -0.386 61.856 62.300 -0.097 0.000 0.906 159 V CB 1.294 33.126 31.823 0.016 0.000 0.995 159 V HN 0.284 nan 8.190 nan 0.000 0.467 160 L N 5.794 126.991 121.223 -0.044 0.000 2.313 160 L HA 0.505 4.845 4.340 0.000 0.000 0.283 160 L C 0.076 176.906 176.870 -0.067 0.000 1.013 160 L CA 0.166 54.987 54.840 -0.031 0.000 0.816 160 L CB 1.264 43.298 42.059 -0.040 0.000 1.236 160 L HN 0.577 nan 8.230 nan 0.000 0.419 161 N N 0.978 119.599 118.700 -0.130 0.000 2.384 161 N HA 0.736 5.476 4.740 0.000 0.000 0.301 161 N C -1.083 174.051 175.510 -0.627 0.000 1.133 161 N CA -0.617 52.170 53.050 -0.437 0.000 0.853 161 N CB 1.958 40.075 38.487 -0.617 0.000 1.241 161 N HN 0.495 nan 8.380 nan 0.000 0.502 162 S N 0.704 115.919 115.700 -0.808 0.000 2.536 162 S HA 0.541 5.011 4.470 0.000 0.000 0.271 162 S C -1.955 172.344 174.600 -0.501 0.000 1.134 162 S CA -0.654 57.275 58.200 -0.451 0.000 0.897 162 S CB 0.847 63.974 63.200 -0.123 0.000 1.094 162 S HN 0.481 nan 8.310 nan 0.000 0.473 163 W N 2.769 124.137 121.300 0.114 0.000 2.819 163 W HA 0.347 5.007 4.660 0.000 0.000 0.337 163 W C 0.089 176.653 176.519 0.075 0.000 1.077 163 W CA -0.800 56.614 57.345 0.116 0.000 1.226 163 W CB 1.572 31.106 29.460 0.123 0.000 1.419 163 W HN 0.751 nan 8.180 nan 0.000 0.502 164 T N -1.795 112.909 114.554 0.249 0.000 2.882 164 T HA 0.408 4.758 4.350 0.000 0.000 0.287 164 T C 0.200 174.981 174.700 0.135 0.000 1.014 164 T CA -0.339 61.845 62.100 0.140 0.000 1.049 164 T CB 1.056 69.960 68.868 0.060 0.000 1.001 164 T HN 0.460 nan 8.240 nan 0.000 0.525 165 D N 0.353 120.808 120.400 0.092 0.000 2.384 165 D HA 0.239 4.879 4.640 0.000 0.000 0.244 165 D C 0.348 176.673 176.300 0.040 0.000 1.251 165 D CA -0.467 53.575 54.000 0.071 0.000 0.961 165 D CB 0.062 40.898 40.800 0.061 0.000 1.116 165 D HN 0.843 nan 8.370 nan 0.000 0.484 166 Q N -0.428 119.392 119.800 0.034 0.000 2.364 166 Q HA 0.231 4.571 4.340 0.000 0.000 0.267 166 Q C -0.688 175.303 176.000 -0.015 0.000 0.999 166 Q CA -0.057 55.750 55.803 0.008 0.000 0.886 166 Q CB 0.563 29.310 28.738 0.014 0.000 1.243 166 Q HN 0.622 nan 8.270 nan 0.000 0.415 167 D N 0.560 120.938 120.400 -0.036 0.000 2.399 167 D HA -0.008 4.632 4.640 0.000 0.000 0.241 167 D C 0.493 176.764 176.300 -0.048 0.000 1.133 167 D CA 0.349 54.323 54.000 -0.042 0.000 0.890 167 D CB 0.954 41.721 40.800 -0.055 0.000 1.201 167 D HN 0.485 nan 8.370 nan 0.000 0.432 168 S N 2.104 117.781 115.700 -0.038 0.000 2.343 168 S HA -0.178 4.292 4.470 0.000 0.000 0.219 168 S C 2.152 176.721 174.600 -0.051 0.000 1.033 168 S CA 1.704 59.880 58.200 -0.039 0.000 1.014 168 S CB -0.511 62.673 63.200 -0.026 0.000 0.915 168 S HN 0.625 nan 8.310 nan 0.000 0.435 169 K N 2.006 122.377 120.400 -0.048 0.000 1.975 169 K HA -0.103 4.217 4.320 0.000 0.000 0.210 169 K C 1.482 178.043 176.600 -0.064 0.000 1.041 169 K CA 1.761 58.018 56.287 -0.050 0.000 0.942 169 K CB -1.350 31.125 32.500 -0.041 0.000 0.729 169 K HN 0.642 nan 8.250 nan 0.000 0.439 170 D N -1.166 119.193 120.400 -0.067 0.000 2.340 170 D HA 0.129 4.769 4.640 0.000 0.000 0.217 170 D C -0.146 176.087 176.300 -0.112 0.000 1.081 170 D CA 0.643 54.594 54.000 -0.081 0.000 0.842 170 D CB -0.007 40.755 40.800 -0.064 0.000 0.934 170 D HN 0.207 nan 8.370 nan 0.000 0.511 171 S N -0.603 115.029 115.700 -0.113 0.000 3.581 171 S HA -0.184 4.286 4.470 0.000 0.000 0.354 171 S C 0.610 175.132 174.600 -0.129 0.000 1.059 171 S CA 1.018 59.135 58.200 -0.139 0.000 1.060 171 S CB -2.493 60.584 63.200 -0.204 0.000 0.908 171 S HN 0.836 nan 8.310 nan 0.000 0.475 172 T N -3.294 111.212 114.554 -0.080 0.000 2.892 172 T HA 0.799 5.149 4.350 0.000 0.000 0.280 172 T C 0.081 174.732 174.700 -0.082 0.000 1.004 172 T CA -0.154 61.922 62.100 -0.041 0.000 0.950 172 T CB 0.980 69.811 68.868 -0.062 0.000 1.309 172 T HN 0.970 nan 8.240 nan 0.000 0.592 173 Y N -1.489 118.651 120.300 -0.266 0.000 2.570 173 Y HA 0.772 5.322 4.550 0.000 0.000 0.345 173 Y C 0.034 175.462 175.900 -0.786 0.000 1.014 173 Y CA -1.610 56.214 58.100 -0.460 0.000 1.063 173 Y CB 1.661 39.842 38.460 -0.465 0.000 1.272 173 Y HN 1.114 nan 8.280 nan 0.000 0.477 174 S N 1.781 117.260 115.700 -0.368 0.000 2.618 174 S HA 0.823 5.293 4.470 0.000 0.000 0.277 174 S C -0.937 173.803 174.600 0.233 0.000 1.138 174 S CA -0.706 57.450 58.200 -0.073 0.000 0.844 174 S CB 1.993 65.189 63.200 -0.006 0.000 1.127 174 S HN 1.067 nan 8.310 nan 0.000 0.474 175 M N 2.146 121.961 119.600 0.359 0.000 2.322 175 M HA 0.503 4.983 4.480 0.000 0.000 0.286 175 M C -1.580 174.812 176.300 0.153 0.000 1.111 175 M CA -0.252 55.160 55.300 0.187 0.000 0.941 175 M CB 2.004 34.780 32.600 0.293 0.000 1.671 175 M HN 0.677 nan 8.290 nan 0.000 0.470 176 S N 2.337 118.053 115.700 0.027 0.000 2.475 176 S HA 0.711 5.181 4.470 0.000 0.000 0.298 176 S C -1.159 173.424 174.600 -0.027 0.000 1.119 176 S CA -0.350 57.929 58.200 0.132 0.000 1.085 176 S CB 1.590 64.913 63.200 0.205 0.000 1.028 176 S HN 0.708 nan 8.310 nan 0.000 0.489 177 S N 2.946 118.680 115.700 0.057 0.000 2.672 177 S HA 0.616 5.086 4.470 0.000 0.000 0.291 177 S C -1.174 173.563 174.600 0.229 0.000 1.145 177 S CA -0.455 57.836 58.200 0.152 0.000 1.013 177 S CB 1.203 64.578 63.200 0.291 0.000 1.017 177 S HN 0.746 nan 8.310 nan 0.000 0.487 178 T N 4.967 119.552 114.554 0.052 0.000 2.786 178 T HA 0.464 4.814 4.350 0.000 0.000 0.283 178 T C -0.908 173.600 174.700 -0.320 0.000 0.992 178 T CA -0.395 61.642 62.100 -0.105 0.000 0.954 178 T CB 1.055 69.861 68.868 -0.104 0.000 0.934 178 T HN 0.528 nan 8.240 nan 0.000 0.440 179 L N 4.007 124.829 121.223 -0.668 0.000 2.272 179 L HA 0.621 4.961 4.340 0.000 0.000 0.289 179 L C -0.203 176.414 176.870 -0.422 0.000 1.032 179 L CA 0.278 54.664 54.840 -0.755 0.000 0.810 179 L CB 1.066 42.315 42.059 -1.350 0.000 1.205 179 L HN 0.548 nan 8.230 nan 0.000 0.422 180 T N 6.343 120.733 114.554 -0.273 0.000 2.823 180 T HA 0.748 5.098 4.350 0.000 0.000 0.279 180 T C -0.513 174.115 174.700 -0.120 0.000 0.998 180 T CA -0.345 61.647 62.100 -0.180 0.000 0.994 180 T CB 1.042 69.830 68.868 -0.134 0.000 0.960 180 T HN 0.503 nan 8.240 nan 0.000 0.448 181 L N 1.506 122.678 121.223 -0.085 0.000 2.409 181 L HA 0.568 4.908 4.340 0.000 0.000 0.255 181 L C 0.577 177.448 176.870 0.002 0.000 1.027 181 L CA -1.389 53.443 54.840 -0.012 0.000 0.834 181 L CB 2.298 44.394 42.059 0.063 0.000 1.426 181 L HN 0.657 nan 8.230 nan 0.000 0.411 182 T N -2.937 111.640 114.554 0.038 0.000 2.856 182 T HA 0.080 4.430 4.350 0.000 0.000 0.306 182 T C 0.803 175.554 174.700 0.085 0.000 1.062 182 T CA -0.465 61.661 62.100 0.044 0.000 1.083 182 T CB 1.278 70.174 68.868 0.047 0.000 0.984 182 T HN 0.713 nan 8.240 nan 0.000 0.542 183 K N 0.290 120.734 120.400 0.073 0.000 2.097 183 K HA -0.159 4.161 4.320 0.000 0.000 0.206 183 K C 1.272 177.966 176.600 0.157 0.000 1.049 183 K CA 1.655 58.014 56.287 0.121 0.000 0.933 183 K CB -0.181 32.365 32.500 0.076 0.000 0.717 183 K HN 0.609 nan 8.250 nan 0.000 0.442 184 D N 0.476 120.938 120.400 0.103 0.000 2.149 184 D HA -0.126 4.514 4.640 0.000 0.000 0.201 184 D C 1.620 177.981 176.300 0.101 0.000 0.972 184 D CA 0.989 55.037 54.000 0.081 0.000 0.835 184 D CB -0.076 40.755 40.800 0.051 0.000 0.966 184 D HN 0.342 nan 8.370 nan 0.000 0.476 185 E N -0.386 119.897 120.200 0.138 0.000 2.051 185 E HA -0.190 4.160 4.350 0.000 0.000 0.192 185 E C 1.908 178.687 176.600 0.299 0.000 0.991 185 E CA 0.620 57.140 56.400 0.200 0.000 0.799 185 E CB -0.159 29.649 29.700 0.179 0.000 0.748 185 E HN 0.279 nan 8.360 nan 0.000 0.449 186 Y N 1.667 122.067 120.300 0.166 0.000 2.181 186 Y HA -0.187 4.363 4.550 0.000 0.000 0.288 186 Y C 1.712 177.752 175.900 0.234 0.000 1.146 186 Y CA 1.662 59.888 58.100 0.209 0.000 1.164 186 Y CB 0.085 38.574 38.460 0.048 0.000 0.982 186 Y HN -0.004 nan 8.280 nan 0.000 0.515 187 E N -0.716 119.508 120.200 0.040 0.000 2.285 187 E HA -0.086 4.264 4.350 0.000 0.000 0.194 187 E C 2.303 178.853 176.600 -0.084 0.000 0.997 187 E CA 0.652 57.011 56.400 -0.068 0.000 0.845 187 E CB -0.028 29.692 29.700 0.033 0.000 0.782 187 E HN 0.501 nan 8.360 nan 0.000 0.491 188 R N 1.117 121.572 120.500 -0.074 0.000 2.307 188 R HA 0.010 4.350 4.340 0.000 0.000 0.199 188 R C 0.559 176.570 176.300 -0.481 0.000 1.000 188 R CA 0.830 56.786 56.100 -0.240 0.000 1.023 188 R CB -0.572 nan 30.300 nan 0.000 0.908 188 R HN 0.155 nan 8.270 nan 0.000 0.473 189 H N -1.838 117.184 119.070 -0.080 0.000 2.821 189 H HA 0.267 4.823 4.556 0.000 0.000 0.373 189 H C 0.132 175.346 175.328 -0.190 0.000 1.165 189 H CA -0.750 55.206 56.048 -0.154 0.000 1.154 189 H CB 2.074 31.703 29.762 -0.222 0.000 1.765 189 H HN 0.235 nan 8.280 nan 0.000 0.549 190 N N 1.063 119.701 118.700 -0.103 0.000 2.319 190 N HA -0.083 4.657 4.740 0.000 0.000 0.189 190 N C 0.235 175.631 175.510 -0.190 0.000 1.042 190 N CA 0.379 53.368 53.050 -0.102 0.000 0.879 190 N CB 0.454 38.896 38.487 -0.075 0.000 1.052 190 N HN 0.511 nan 8.380 nan 0.000 0.446 191 S N -0.541 114.962 115.700 -0.328 0.000 2.554 191 S HA 0.384 4.854 4.470 0.000 0.000 0.278 191 S C -1.214 172.984 174.600 -0.670 0.000 1.242 191 S CA -0.572 57.411 58.200 -0.362 0.000 1.051 191 S CB 0.907 63.974 63.200 -0.221 0.000 0.986 191 S HN 0.275 nan 8.310 nan 0.000 0.502 192 Y N 0.750 120.797 120.300 -0.421 0.000 2.354 192 Y HA 0.551 5.101 4.550 0.000 0.000 0.330 192 Y C 0.550 176.365 175.900 -0.140 0.000 1.011 192 Y CA -0.602 57.340 58.100 -0.262 0.000 1.099 192 Y CB 2.338 40.578 38.460 -0.367 0.000 1.179 192 Y HN 1.009 nan 8.280 nan 0.000 0.442 193 T N -0.456 114.164 114.554 0.110 0.000 2.907 193 T HA 0.662 5.012 4.350 0.000 0.000 0.290 193 T C -1.351 173.256 174.700 -0.154 0.000 1.066 193 T CA -0.834 61.266 62.100 0.001 0.000 1.012 193 T CB 1.846 70.682 68.868 -0.054 0.000 1.184 193 T HN 0.794 nan 8.240 nan 0.000 0.522 194 c N 2.621 121.033 118.600 -0.314 0.000 2.660 194 c HA 0.542 5.112 4.570 0.000 0.000 0.336 194 c C -0.689 173.187 174.090 -0.356 0.000 1.058 194 c CA -0.369 55.589 56.329 -0.619 0.000 1.368 194 c CB -0.520 41.533 42.510 -0.762 0.000 1.884 194 c HN 0.974 nan 8.230 nan 0.000 0.454 195 E N 3.638 123.658 120.200 -0.300 0.000 2.174 195 E HA 0.554 4.904 4.350 0.000 0.000 0.282 195 E C -0.209 176.293 176.600 -0.162 0.000 0.992 195 E CA -0.203 56.090 56.400 -0.178 0.000 0.803 195 E CB 1.787 31.412 29.700 -0.124 0.000 1.090 195 E HN 0.789 nan 8.360 nan 0.000 0.396 196 A N 3.144 125.892 122.820 -0.119 0.000 2.322 196 A HA 0.306 4.626 4.320 0.000 0.000 0.327 196 A C -0.212 177.335 177.584 -0.061 0.000 1.394 196 A CA -0.688 51.289 52.037 -0.099 0.000 0.921 196 A CB 0.444 19.390 19.000 -0.091 0.000 1.153 196 A HN 0.478 nan 8.150 nan 0.000 0.523 197 T N 3.867 118.384 114.554 -0.062 0.000 2.747 197 T HA 0.326 4.676 4.350 0.000 0.000 0.301 197 T C -0.294 174.377 174.700 -0.048 0.000 0.952 197 T CA 0.222 62.297 62.100 -0.041 0.000 0.983 197 T CB -0.292 68.548 68.868 -0.046 0.000 0.930 197 T HN 0.670 nan 8.240 nan 0.000 0.494 198 H N 1.716 120.729 119.070 -0.095 0.000 2.747 198 H HA 0.272 4.828 4.556 0.000 0.000 0.371 198 H C 1.069 176.366 175.328 -0.051 0.000 1.161 198 H CA -0.601 55.388 56.048 -0.098 0.000 1.167 198 H CB 2.107 31.798 29.762 -0.119 0.000 1.732 198 H HN 0.402 nan 8.280 nan 0.000 0.544 199 K N 1.430 121.884 120.400 0.089 0.000 2.281 199 K HA -0.091 4.229 4.320 0.000 0.000 0.203 199 K C 1.284 177.992 176.600 0.181 0.000 1.046 199 K CA 1.882 58.238 56.287 0.114 0.000 0.938 199 K CB -1.244 31.280 32.500 0.039 0.000 0.737 199 K HN 0.778 nan 8.250 nan 0.000 0.458 200 T N -2.384 112.346 114.554 0.294 0.000 3.163 200 T HA 0.163 4.513 4.350 0.000 0.000 0.260 200 T C 0.678 175.410 174.700 0.053 0.000 1.156 200 T CA 0.508 62.670 62.100 0.104 0.000 1.072 200 T CB -0.267 68.586 68.868 -0.026 0.000 0.937 200 T HN 0.276 nan 8.240 nan 0.000 0.528 201 S N 0.013 115.751 115.700 0.063 0.000 2.543 201 S HA 0.423 4.893 4.470 0.000 0.000 0.273 201 S C 1.079 175.695 174.600 0.027 0.000 1.152 201 S CA -0.109 58.111 58.200 0.032 0.000 0.910 201 S CB 1.501 64.711 63.200 0.016 0.000 1.105 201 S HN 0.387 nan 8.310 nan 0.000 0.465 202 T N 1.363 115.926 114.554 0.016 0.000 2.720 202 T HA 0.007 4.357 4.350 0.000 0.000 0.268 202 T C 0.866 175.567 174.700 0.002 0.000 1.037 202 T CA 1.100 63.205 62.100 0.008 0.000 1.144 202 T CB -0.418 68.453 68.868 0.005 0.000 0.864 202 T HN 0.460 nan 8.240 nan 0.000 0.444 203 S N 3.351 119.051 115.700 0.000 0.000 2.562 203 S HA 0.486 4.956 4.470 0.000 0.000 0.275 203 S C -2.548 172.046 174.600 -0.009 0.000 1.281 203 S CA -1.239 56.957 58.200 -0.007 0.000 1.045 203 S CB 1.047 64.243 63.200 -0.008 0.000 0.962 203 S HN 0.305 nan 8.310 nan 0.000 0.503 204 P HA 0.276 nan 4.420 nan 0.000 0.275 204 P C -0.648 176.633 177.300 -0.032 0.000 1.227 204 P CA -0.369 62.714 63.100 -0.027 0.000 0.781 204 P CB 0.249 31.925 31.700 -0.039 0.000 0.906 205 I N 2.348 122.896 120.570 -0.036 0.000 2.471 205 I HA 0.094 4.264 4.170 0.000 0.000 0.286 205 I C 0.018 176.099 176.117 -0.059 0.000 1.079 205 I CA -0.110 61.167 61.300 -0.040 0.000 1.398 205 I CB 0.524 38.503 38.000 -0.035 0.000 1.403 205 I HN -0.000 nan 8.210 nan 0.000 0.530 206 V N 7.240 127.123 119.914 -0.052 0.000 2.409 206 V HA 0.420 4.540 4.120 0.000 0.000 0.291 206 V C -0.056 176.006 176.094 -0.053 0.000 1.020 206 V CA -0.868 61.393 62.300 -0.065 0.000 0.848 206 V CB 1.463 33.253 31.823 -0.055 0.000 0.990 206 V HN 0.533 nan 8.190 nan 0.000 0.430 207 K N 3.307 123.667 120.400 -0.067 0.000 2.292 207 K HA 0.789 5.109 4.320 0.000 0.000 0.257 207 K C -0.264 176.331 176.600 -0.010 0.000 0.940 207 K CA -0.251 56.013 56.287 -0.039 0.000 0.811 207 K CB 2.231 34.698 32.500 -0.055 0.000 1.120 207 K HN 0.904 nan 8.250 nan 0.000 0.428 208 S N 1.558 117.284 115.700 0.043 0.000 2.671 208 S HA 0.840 5.310 4.470 0.000 0.000 0.277 208 S C -1.117 173.613 174.600 0.218 0.000 1.165 208 S CA -0.886 57.369 58.200 0.092 0.000 0.822 208 S CB 1.245 64.445 63.200 0.000 0.000 1.150 208 S HN 0.495 nan 8.310 nan 0.000 0.479 209 F N -1.857 118.148 119.950 0.091 0.000 2.641 209 F HA 0.831 5.358 4.527 0.000 0.000 0.308 209 F C -0.646 175.237 175.800 0.140 0.000 1.105 209 F CA -0.708 57.348 58.000 0.094 0.000 0.964 209 F CB 0.644 39.696 39.000 0.086 0.000 1.294 209 F HN 0.873 nan 8.300 nan 0.000 0.442 210 N N 1.832 120.640 118.700 0.180 0.000 2.455 210 N HA 0.322 5.062 4.740 0.000 0.000 0.280 210 N C 0.756 176.436 175.510 0.283 0.000 1.055 210 N CA -0.213 52.901 53.050 0.106 0.000 0.961 210 N CB 1.398 nan 38.487 nan 0.000 1.121 210 N HN 0.956 nan 8.380 nan 0.000 0.476 211 R N 0.826 121.458 120.500 0.221 0.000 2.083 211 R HA -0.136 4.204 4.340 0.000 0.000 0.237 211 R C 0.057 176.475 176.300 0.197 0.000 1.137 211 R CA 1.938 58.212 56.100 0.290 0.000 0.951 211 R CB -0.213 30.133 30.300 0.078 0.000 0.851 211 R HN 0.864 nan 8.270 nan 0.000 0.434 212 N N 1.267 120.035 118.700 0.113 0.000 2.819 212 N HA 0.058 4.798 4.740 0.000 0.000 0.284 212 N C -1.060 174.505 175.510 0.091 0.000 1.196 212 N CA 0.041 53.140 53.050 0.082 0.000 1.114 212 N CB 0.874 39.387 38.487 0.044 0.000 1.437 212 N HN 0.280 nan 8.380 nan 0.000 0.518 213 E N 0.000 120.265 120.200 0.109 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.458 56.400 0.096 0.000 0.976 213 E CB 0.000 29.778 29.700 0.130 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440