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 1a6t_1_A DATA FIRST_RESID 1 DATA SEQUENCE QSVLSQSPAI LSASPGEKVI MTcSPSSXSV SYMQWYQQKP GSSPKPWIYS DATA SEQUENCE TSNLASGVPG RFSGGGSGTS FSLTISGVEA EDAATYYcQQ YSSHPLTFGG DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.011 176.000 0.019 0.000 1.003 1 Q CA 0.000 55.815 55.803 0.019 0.000 1.022 1 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 2 S N 2.470 118.176 115.700 0.010 0.000 2.279 2 S HA 0.471 4.938 4.470 -0.006 0.000 0.176 2 S C -1.113 173.487 174.600 -0.001 0.000 1.554 2 S CA -0.329 57.877 58.200 0.010 0.000 1.242 2 S CB 0.487 63.694 63.200 0.012 0.000 1.163 2 S HN 0.437 nan 8.310 nan 0.000 0.449 3 V N 5.811 125.729 119.914 0.008 0.000 2.521 3 V HA 0.261 4.377 4.120 -0.006 0.000 0.286 3 V C 0.137 176.241 176.094 0.016 0.000 1.034 3 V CA 0.115 62.420 62.300 0.010 0.000 1.045 3 V CB 0.718 32.551 31.823 0.016 0.000 0.974 3 V HN 0.674 nan 8.190 nan 0.000 0.480 4 L N 5.080 126.310 121.223 0.012 0.000 2.295 4 L HA 0.500 4.837 4.340 -0.006 0.000 0.285 4 L C 0.145 177.038 176.870 0.038 0.000 1.035 4 L CA 0.074 54.922 54.840 0.014 0.000 0.806 4 L CB 1.623 43.667 42.059 -0.026 0.000 1.214 4 L HN 0.581 nan 8.230 nan 0.000 0.426 5 S N 2.798 118.528 115.700 0.050 0.000 2.498 5 S HA 0.476 4.942 4.470 -0.006 0.000 0.317 5 S C -0.720 173.927 174.600 0.077 0.000 1.090 5 S CA -0.819 57.417 58.200 0.061 0.000 1.089 5 S CB 1.646 64.881 63.200 0.057 0.000 0.997 5 S HN 0.503 nan 8.310 nan 0.000 0.470 6 Q N 1.792 121.641 119.800 0.082 0.000 2.274 6 Q HA 0.705 5.041 4.340 -0.006 0.000 0.260 6 Q C -0.706 175.353 176.000 0.098 0.000 0.974 6 Q CA -0.679 55.190 55.803 0.109 0.000 0.876 6 Q CB 1.935 30.742 28.738 0.114 0.000 1.297 6 Q HN 0.794 nan 8.270 nan 0.000 0.446 7 S N 1.019 116.788 115.700 0.116 0.000 2.536 7 S HA 0.667 5.134 4.470 -0.006 0.000 0.271 7 S C -2.827 171.828 174.600 0.091 0.000 1.134 7 S CA -1.365 56.888 58.200 0.088 0.000 0.897 7 S CB 1.999 65.242 63.200 0.072 0.000 1.094 7 S HN 0.317 nan 8.310 nan 0.000 0.473 8 P HA 0.396 nan 4.420 nan 0.000 0.277 8 P C 0.811 178.145 177.300 0.057 0.000 1.276 8 P CA -0.374 62.759 63.100 0.055 0.000 0.788 8 P CB 0.532 32.258 31.700 0.043 0.000 1.114 9 A N 0.165 123.010 122.820 0.041 0.000 1.854 9 A HA 0.048 4.364 4.320 -0.006 0.000 0.214 9 A C 1.050 178.650 177.584 0.027 0.000 1.192 9 A CA 1.405 53.460 52.037 0.031 0.000 0.611 9 A CB -0.854 18.158 19.000 0.020 0.000 0.832 9 A HN 0.485 nan 8.150 nan 0.000 0.442 10 I N -0.683 119.903 120.570 0.027 0.000 2.433 10 I HA 0.523 4.690 4.170 -0.006 0.000 0.292 10 I C -0.938 175.204 176.117 0.041 0.000 1.001 10 I CA -0.461 60.857 61.300 0.031 0.000 1.119 10 I CB 2.017 40.028 38.000 0.018 0.000 1.289 10 I HN 0.191 nan 8.210 nan 0.000 0.438 11 L N 6.310 127.565 121.223 0.053 0.000 2.406 11 L HA 0.734 5.071 4.340 -0.006 0.000 0.272 11 L C -0.617 176.291 176.870 0.063 0.000 0.980 11 L CA -0.247 54.625 54.840 0.052 0.000 0.831 11 L CB 1.767 43.856 42.059 0.051 0.000 1.253 11 L HN 0.647 nan 8.230 nan 0.000 0.406 12 S N 3.832 119.570 115.700 0.062 0.000 2.498 12 S HA 0.988 5.454 4.470 -0.006 0.000 0.317 12 S C -0.449 174.186 174.600 0.059 0.000 1.090 12 S CA -0.211 58.036 58.200 0.080 0.000 1.089 12 S CB 1.542 64.809 63.200 0.111 0.000 0.997 12 S HN 1.116 nan 8.310 nan 0.000 0.470 13 A N 2.684 125.533 122.820 0.048 0.000 2.414 13 A HA 0.828 5.145 4.320 -0.006 0.000 0.306 13 A C 0.018 177.611 177.584 0.014 0.000 1.054 13 A CA -0.855 51.196 52.037 0.023 0.000 0.724 13 A CB 1.383 20.385 19.000 0.003 0.000 1.267 13 A HN 0.797 nan 8.150 nan 0.000 0.418 14 S N 2.694 118.395 115.700 0.002 0.000 2.576 14 S HA 0.468 4.935 4.470 -0.006 0.000 0.276 14 S C -2.437 172.150 174.600 -0.022 0.000 1.339 14 S CA -0.748 57.443 58.200 -0.015 0.000 1.039 14 S CB 0.142 63.332 63.200 -0.016 0.000 0.902 14 S HN 0.614 nan 8.310 nan 0.000 0.516 15 P HA 0.193 nan 4.420 nan 0.000 0.266 15 P C 0.989 178.271 177.300 -0.031 0.000 1.195 15 P CA 0.749 63.831 63.100 -0.029 0.000 0.768 15 P CB 0.099 31.781 31.700 -0.030 0.000 0.838 16 G N 1.176 109.954 108.800 -0.037 0.000 2.234 16 G HA2 -0.210 3.747 3.960 -0.006 0.000 0.235 16 G HA3 -0.210 3.747 3.960 -0.006 0.000 0.235 16 G C 0.153 175.026 174.900 -0.045 0.000 0.997 16 G CA -0.249 44.827 45.100 -0.040 0.000 0.623 16 G HN 0.561 nan 8.290 nan 0.000 0.514 17 E N 0.468 120.643 120.200 -0.042 0.000 2.392 17 E HA 0.422 4.768 4.350 -0.006 0.000 0.256 17 E C 0.178 176.741 176.600 -0.061 0.000 1.145 17 E CA -0.144 56.231 56.400 -0.042 0.000 0.929 17 E CB 0.668 30.350 29.700 -0.030 0.000 0.998 17 E HN 0.256 nan 8.360 nan 0.000 0.442 18 K N 1.490 121.855 120.400 -0.058 0.000 2.265 18 K HA 0.336 4.652 4.320 -0.006 0.000 0.267 18 K C -1.468 175.090 176.600 -0.069 0.000 0.994 18 K CA -0.419 55.822 56.287 -0.075 0.000 0.860 18 K CB 1.079 33.540 32.500 -0.065 0.000 1.099 18 K HN 0.165 nan 8.250 nan 0.000 0.448 19 V N 5.907 125.766 119.914 -0.092 0.000 2.555 19 V HA 0.454 4.570 4.120 -0.006 0.000 0.302 19 V C -0.431 175.606 176.094 -0.095 0.000 1.038 19 V CA -0.929 61.323 62.300 -0.080 0.000 0.887 19 V CB 1.823 33.597 31.823 -0.083 0.000 0.991 19 V HN 0.680 nan 8.190 nan 0.000 0.434 20 I N 5.085 125.616 120.570 -0.065 0.000 2.389 20 I HA 0.481 4.648 4.170 -0.006 0.000 0.288 20 I C -0.264 175.831 176.117 -0.036 0.000 0.999 20 I CA -0.346 60.918 61.300 -0.060 0.000 1.129 20 I CB 1.630 39.612 38.000 -0.030 0.000 1.288 20 I HN 0.507 nan 8.210 nan 0.000 0.444 21 M N 5.667 125.232 119.600 -0.060 0.000 2.268 21 M HA 0.351 4.828 4.480 -0.006 0.000 0.344 21 M C -0.139 176.253 176.300 0.153 0.000 1.106 21 M CA -0.416 54.899 55.300 0.026 0.000 1.010 21 M CB 2.116 34.697 32.600 -0.033 0.000 1.649 21 M HN 0.652 nan 8.290 nan 0.000 0.443 22 T N -0.322 114.365 114.554 0.223 0.000 2.855 22 T HA 0.580 4.927 4.350 -0.006 0.000 0.281 22 T C -0.825 174.080 174.700 0.342 0.000 1.007 22 T CA -0.864 61.403 62.100 0.278 0.000 1.009 22 T CB 1.578 70.545 68.868 0.166 0.000 0.983 22 T HN 0.809 nan 8.240 nan 0.000 0.455 23 c N 2.883 121.706 118.600 0.371 0.000 2.478 23 c HA 0.679 5.246 4.570 -0.006 0.000 0.334 23 c C -0.308 173.923 174.090 0.236 0.000 1.106 23 c CA -0.376 56.097 56.329 0.239 0.000 1.363 23 c CB -0.361 42.195 42.510 0.077 0.000 1.941 23 c HN 0.969 nan 8.230 nan 0.000 0.436 24 S N 8.040 123.837 115.700 0.161 0.000 2.438 24 S HA 0.610 5.076 4.470 -0.006 0.000 0.316 24 S C -2.603 172.067 174.600 0.115 0.000 1.084 24 S CA -0.581 57.709 58.200 0.151 0.000 1.107 24 S CB 1.461 64.726 63.200 0.108 0.000 0.981 24 S HN 0.791 nan 8.310 nan 0.000 0.466 25 P HA 0.270 nan 4.420 nan 0.000 0.292 25 P C 0.069 177.415 177.300 0.078 0.000 1.283 25 P CA -0.747 62.406 63.100 0.088 0.000 0.835 25 P CB 1.347 33.107 31.700 0.100 0.000 1.017 26 S N 0.849 116.580 115.700 0.052 0.000 2.803 26 S HA 0.144 4.611 4.470 -0.006 0.000 0.226 26 S C 0.607 175.233 174.600 0.043 0.000 0.962 26 S CA -0.030 58.197 58.200 0.044 0.000 0.968 26 S CB -1.187 62.033 63.200 0.033 0.000 0.786 26 S HN 0.663 nan 8.310 nan 0.000 0.527 30 V N 2.715 122.721 119.914 0.154 0.000 2.656 30 V HA 0.453 4.569 4.120 -0.006 0.000 0.307 30 V C 0.978 177.122 176.094 0.083 0.000 1.051 30 V CA -0.494 61.852 62.300 0.077 0.000 0.893 30 V CB 1.989 33.814 31.823 0.005 0.000 0.999 30 V HN 0.936 nan 8.190 nan 0.000 0.426 31 S N 2.694 118.311 115.700 -0.138 0.000 2.349 31 S HA 0.000 4.467 4.470 -0.006 0.000 0.216 31 S C 0.082 174.518 174.600 -0.273 0.000 1.033 31 S CA 1.610 59.591 58.200 -0.366 0.000 1.021 31 S CB -0.161 62.541 63.200 -0.829 0.000 0.968 31 S HN 0.686 nan 8.310 nan 0.000 0.426 32 Y N -0.577 119.745 120.300 0.036 0.000 2.570 32 Y HA 0.762 5.308 4.550 -0.006 0.000 0.345 32 Y C -0.333 175.413 175.900 -0.258 0.000 1.014 32 Y CA -1.527 56.564 58.100 -0.014 0.000 1.063 32 Y CB 0.861 39.341 38.460 0.034 0.000 1.272 32 Y HN 0.039 nan 8.280 nan 0.000 0.477 33 M N 2.390 121.897 119.600 -0.156 0.000 2.326 33 M HA 0.460 4.936 4.480 -0.006 0.000 0.306 33 M C -1.661 174.601 176.300 -0.062 0.000 1.054 33 M CA -0.746 54.332 55.300 -0.369 0.000 0.922 33 M CB 1.697 33.811 32.600 -0.810 0.000 1.632 33 M HN 0.607 nan 8.290 nan 0.000 0.436 34 Q N 3.097 122.822 119.800 -0.126 0.000 2.306 34 Q HA 0.519 4.855 4.340 -0.006 0.000 0.265 34 Q C -1.651 174.257 176.000 -0.153 0.000 1.022 34 Q CA -0.116 55.672 55.803 -0.025 0.000 0.853 34 Q CB 1.462 30.202 28.738 0.003 0.000 1.327 34 Q HN 0.820 nan 8.270 nan 0.000 0.449 35 W N 1.143 122.388 121.300 -0.091 0.000 2.736 35 W HA 0.536 5.194 4.660 -0.003 0.000 0.335 35 W C -0.946 175.494 176.519 -0.131 0.000 1.059 35 W CA -0.376 57.000 57.345 0.050 0.000 1.226 35 W CB 1.229 30.800 29.460 0.186 0.000 1.416 35 W HN 0.463 nan 8.180 nan 0.000 0.505 36 Y N 0.789 121.400 120.300 0.519 0.000 2.570 36 Y HA 0.448 4.995 4.550 -0.005 0.000 0.345 36 Y C -0.139 175.845 175.900 0.141 0.000 1.014 36 Y CA -1.421 56.900 58.100 0.367 0.000 1.063 36 Y CB 2.154 40.804 38.460 0.318 0.000 1.272 36 Y HN 0.293 nan 8.280 nan 0.000 0.477 37 Q N 2.213 122.005 119.800 -0.014 0.000 2.333 37 Q HA 0.407 4.743 4.340 -0.006 0.000 0.267 37 Q C -1.642 174.190 176.000 -0.280 0.000 1.012 37 Q CA -0.824 54.621 55.803 -0.597 0.000 0.824 37 Q CB 2.002 29.947 28.738 -1.322 0.000 1.290 37 Q HN 0.806 nan 8.270 nan 0.000 0.449 38 Q N 3.346 122.978 119.800 -0.279 0.000 2.304 38 Q HA 0.397 4.734 4.340 -0.006 0.000 0.270 38 Q C -1.624 174.283 176.000 -0.155 0.000 1.035 38 Q CA -0.540 55.202 55.803 -0.102 0.000 0.781 38 Q CB 1.753 30.547 28.738 0.095 0.000 1.261 38 Q HN 0.487 nan 8.270 nan 0.000 0.444 39 K N 4.163 124.497 120.400 -0.110 0.000 2.221 39 K HA 0.466 4.782 4.320 -0.006 0.000 0.258 39 K C -2.542 174.031 176.600 -0.046 0.000 0.944 39 K CA -2.082 54.153 56.287 -0.088 0.000 0.823 39 K CB 1.609 34.064 32.500 -0.075 0.000 1.113 39 K HN 0.427 nan 8.250 nan 0.000 0.431 40 P HA -0.124 nan 4.420 nan 0.000 0.261 40 P C 0.508 177.800 177.300 -0.014 0.000 1.165 40 P CA 0.983 64.074 63.100 -0.015 0.000 0.759 40 P CB 0.315 32.013 31.700 -0.004 0.000 0.772 41 G N 1.400 110.193 108.800 -0.013 0.000 2.148 41 G HA2 -0.199 3.757 3.960 -0.006 0.000 0.254 41 G HA3 -0.199 3.757 3.960 -0.006 0.000 0.254 41 G C 0.113 175.003 174.900 -0.017 0.000 0.981 41 G CA 0.217 45.309 45.100 -0.013 0.000 0.670 41 G HN 0.663 nan 8.290 nan 0.000 0.528 42 S N -0.875 114.812 115.700 -0.021 0.000 2.627 42 S HA 0.813 5.279 4.470 -0.006 0.000 0.283 42 S C 0.119 174.700 174.600 -0.031 0.000 1.127 42 S CA -0.090 58.098 58.200 -0.020 0.000 0.863 42 S CB 1.956 65.147 63.200 -0.014 0.000 1.121 42 S HN 1.248 nan 8.310 nan 0.000 0.479 43 S N 1.005 116.688 115.700 -0.029 0.000 2.603 43 S HA 0.549 5.016 4.470 -0.006 0.000 0.268 43 S C -2.811 171.772 174.600 -0.029 0.000 1.317 43 S CA -1.115 57.057 58.200 -0.046 0.000 1.012 43 S CB -0.564 62.612 63.200 -0.041 0.000 0.926 43 S HN 0.395 nan 8.310 nan 0.000 0.539 44 P HA 0.296 nan 4.420 nan 0.000 0.270 44 P C -0.724 176.650 177.300 0.123 0.000 1.223 44 P CA -0.333 62.775 63.100 0.013 0.000 0.785 44 P CB 0.382 32.025 31.700 -0.095 0.000 0.923 45 K N 2.330 122.864 120.400 0.223 0.000 2.324 45 K HA 0.390 4.706 4.320 -0.006 0.000 0.253 45 K C -2.456 174.428 176.600 0.474 0.000 0.932 45 K CA -2.289 54.178 56.287 0.302 0.000 0.799 45 K CB 1.541 34.195 32.500 0.256 0.000 1.154 45 K HN 0.354 nan 8.250 nan 0.000 0.425 46 P HA -0.126 nan 4.420 nan 0.000 0.267 46 P C -0.318 177.183 177.300 0.335 0.000 1.209 46 P CA 0.187 63.443 63.100 0.260 0.000 0.763 46 P CB 0.723 32.535 31.700 0.188 0.000 0.816 47 W N 4.097 125.346 121.300 -0.084 0.000 3.227 47 W HA 0.270 4.926 4.660 -0.007 0.000 0.246 47 W C 0.072 176.577 176.519 -0.023 0.000 1.007 47 W CA 0.072 57.389 57.345 -0.046 0.000 1.925 47 W CB 0.591 30.055 29.460 0.006 0.000 1.062 47 W HN 0.130 nan 8.180 nan 0.000 0.649 48 I N 1.144 121.834 120.570 0.199 0.000 2.533 48 I HA 0.195 4.362 4.170 -0.006 0.000 0.290 48 I C -1.088 175.122 176.117 0.156 0.000 1.056 48 I CA -1.121 60.242 61.300 0.106 0.000 1.057 48 I CB 1.944 40.021 38.000 0.128 0.000 1.240 48 I HN -0.110 nan 8.210 nan 0.000 0.423 49 Y N 2.140 122.446 120.300 0.010 0.000 2.562 49 Y HA 0.619 5.165 4.550 -0.005 0.000 0.343 49 Y C 0.756 176.649 175.900 -0.012 0.000 1.025 49 Y CA -1.619 56.476 58.100 -0.009 0.000 1.082 49 Y CB 1.424 39.858 38.460 -0.043 0.000 1.264 49 Y HN 0.568 nan 8.280 nan 0.000 0.478 50 S N 0.727 116.446 115.700 0.031 0.000 3.521 50 S HA -0.294 4.172 4.470 -0.006 0.000 0.328 50 S C 0.759 175.355 174.600 -0.007 0.000 1.165 50 S CA 1.402 59.515 58.200 -0.144 0.000 0.941 50 S CB -2.070 60.968 63.200 -0.269 0.000 0.951 50 S HN 1.204 nan 8.310 nan 0.000 0.539 51 T N -1.964 112.657 114.554 0.111 0.000 7.679 51 T HA -0.281 4.065 4.350 -0.006 0.000 0.300 51 T C 0.808 175.603 174.700 0.158 0.000 2.098 51 T CA 2.289 64.539 62.100 0.250 0.000 3.313 51 T CB -1.705 67.394 68.868 0.386 0.000 1.898 51 T HN 1.293 nan 8.240 nan 0.000 1.144 52 S N -1.766 113.928 115.700 -0.011 0.000 2.551 52 S HA 0.197 4.664 4.470 -0.006 0.000 0.276 52 S C -0.131 174.358 174.600 -0.185 0.000 1.051 52 S CA -0.629 57.535 58.200 -0.060 0.000 1.377 52 S CB 0.446 63.628 63.200 -0.030 0.000 1.208 52 S HN 0.426 nan 8.310 nan 0.000 0.656 53 N N 2.485 120.956 118.700 -0.382 0.000 2.488 53 N HA 0.398 5.134 4.740 -0.006 0.000 0.274 53 N C -0.888 174.337 175.510 -0.476 0.000 1.111 53 N CA 0.029 52.718 53.050 -0.602 0.000 0.974 53 N CB 1.107 38.746 38.487 -1.413 0.000 1.089 53 N HN 0.344 nan 8.380 nan 0.000 0.465 54 L N 1.874 122.931 121.223 -0.276 0.000 2.326 54 L HA 0.400 4.737 4.340 -0.006 0.000 0.278 54 L C 0.987 177.803 176.870 -0.089 0.000 1.092 54 L CA -0.683 54.026 54.840 -0.217 0.000 0.810 54 L CB 1.008 42.940 42.059 -0.213 0.000 1.153 54 L HN 0.446 nan 8.230 nan 0.000 0.439 55 A N 2.400 125.169 122.820 -0.085 0.000 2.313 55 A HA 0.291 4.608 4.320 -0.006 0.000 0.261 55 A C 0.393 177.922 177.584 -0.091 0.000 1.090 55 A CA -0.280 51.773 52.037 0.027 0.000 0.807 55 A CB 0.693 19.709 19.000 0.026 0.000 1.055 55 A HN 0.671 nan 8.150 nan 0.000 0.492 56 S N -0.474 115.204 115.700 -0.037 0.000 2.544 56 S HA 0.393 4.860 4.470 -0.006 0.000 0.290 56 S C 1.360 175.906 174.600 -0.091 0.000 1.276 56 S CA 1.178 59.347 58.200 -0.051 0.000 1.075 56 S CB -0.385 62.803 63.200 -0.020 0.000 0.849 56 S HN 2.458 nan 8.310 nan 0.000 0.494 57 G N 2.875 111.613 108.800 -0.102 0.000 2.194 57 G HA2 -0.215 3.742 3.960 -0.006 0.000 0.236 57 G HA3 -0.215 3.742 3.960 -0.006 0.000 0.236 57 G C 0.001 174.768 174.900 -0.222 0.000 0.987 57 G CA -0.008 45.030 45.100 -0.102 0.000 0.635 57 G HN 1.061 nan 8.290 nan 0.000 0.520 58 V N 3.789 123.459 119.914 -0.407 0.000 2.432 58 V HA 0.498 4.614 4.120 -0.006 0.000 0.275 58 V C -0.922 175.020 176.094 -0.254 0.000 1.043 58 V CA -1.296 60.603 62.300 -0.668 0.000 0.925 58 V CB 1.323 32.411 31.823 -1.225 0.000 0.985 58 V HN 0.297 nan 8.190 nan 0.000 0.466 59 P HA 0.127 nan 4.420 nan 0.000 0.272 59 P C 0.979 178.357 177.300 0.131 0.000 1.223 59 P CA -0.122 63.043 63.100 0.107 0.000 0.784 59 P CB 0.973 32.798 31.700 0.210 0.000 0.923 60 G N 1.853 110.683 108.800 0.049 0.000 2.708 60 G HA2 -0.200 3.756 3.960 -0.006 0.000 0.210 60 G HA3 -0.200 3.756 3.960 -0.006 0.000 0.210 60 G C 1.274 176.175 174.900 0.001 0.000 1.141 60 G CA -0.030 45.081 45.100 0.019 0.000 0.788 60 G HN 0.676 nan 8.290 nan 0.000 0.531 61 R N -1.160 119.327 120.500 -0.022 0.000 2.323 61 R HA 0.235 4.572 4.340 -0.006 0.000 0.198 61 R C -0.268 175.859 176.300 -0.288 0.000 0.988 61 R CA -0.112 55.887 56.100 -0.169 0.000 1.041 61 R CB -0.182 29.975 30.300 -0.237 0.000 0.926 61 R HN 0.229 nan 8.270 nan 0.000 0.476 62 F N 1.402 121.322 119.950 -0.050 0.000 2.458 62 F HA 0.417 4.942 4.527 -0.004 0.000 0.330 62 F C 0.123 175.856 175.800 -0.111 0.000 1.082 62 F CA -0.568 57.392 58.000 -0.067 0.000 0.995 62 F CB 2.055 41.035 39.000 -0.034 0.000 1.170 62 F HN -0.000 nan 8.300 nan 0.000 0.478 63 S N 0.450 116.185 115.700 0.059 0.000 2.562 63 S HA 0.755 5.221 4.470 -0.006 0.000 0.274 63 S C -0.639 173.910 174.600 -0.085 0.000 1.160 63 S CA -1.001 57.183 58.200 -0.027 0.000 0.933 63 S CB 1.186 64.360 63.200 -0.043 0.000 1.100 63 S HN 0.944 nan 8.310 nan 0.000 0.468 64 G N 0.223 108.970 108.800 -0.088 0.000 2.509 64 G HA2 0.924 4.881 3.960 -0.006 0.000 0.328 64 G HA3 0.924 4.881 3.960 -0.006 0.000 0.328 64 G C 0.017 174.931 174.900 0.022 0.000 1.194 64 G CA -0.554 44.484 45.100 -0.103 0.000 0.967 64 G HN 1.366 nan 8.290 nan 0.000 0.488 65 G N -2.400 106.484 108.800 0.140 0.000 2.428 65 G HA2 0.809 4.766 3.960 -0.006 0.000 0.304 65 G HA3 0.809 4.766 3.960 -0.006 0.000 0.304 65 G C -0.242 174.795 174.900 0.228 0.000 1.303 65 G CA 0.544 45.737 45.100 0.155 0.000 0.825 65 G HN 2.296 nan 8.290 nan 0.000 0.484 66 G N -1.869 106.942 108.800 0.017 0.000 2.384 66 G HA2 0.531 4.487 3.960 -0.006 0.000 0.668 66 G HA3 0.531 4.487 3.960 -0.006 0.000 0.668 66 G C -0.626 173.943 174.900 -0.553 0.000 1.280 66 G CA 0.507 45.408 45.100 -0.331 0.000 0.992 66 G HN 1.889 nan 8.290 nan 0.000 0.512 67 S N -1.121 114.006 115.700 -0.955 0.000 2.543 67 S HA 0.740 5.206 4.470 -0.006 0.000 0.274 67 S C 1.037 175.330 174.600 -0.512 0.000 1.149 67 S CA 1.020 58.886 58.200 -0.556 0.000 0.866 67 S CB 1.129 64.201 63.200 -0.215 0.000 1.111 67 S HN 2.817 nan 8.310 nan 0.000 0.457 68 G N 2.420 111.148 108.800 -0.120 0.000 4.011 68 G HA2 -0.397 3.559 3.960 -0.006 0.000 0.348 68 G HA3 -0.397 3.559 3.960 -0.006 0.000 0.348 68 G C 0.870 175.868 174.900 0.164 0.000 1.310 68 G CA 2.059 47.183 45.100 0.040 0.000 1.056 68 G HN 1.775 nan 8.290 nan 0.000 0.728 69 T N -3.329 111.248 114.554 0.039 0.000 3.200 69 T HA 0.654 5.000 4.350 -0.006 0.000 0.284 69 T C 0.127 174.887 174.700 0.100 0.000 1.009 69 T CA 0.988 63.168 62.100 0.134 0.000 0.907 69 T CB 0.642 69.559 68.868 0.080 0.000 1.120 69 T HN 1.000 nan 8.240 nan 0.000 0.534 70 S N 0.808 116.446 115.700 -0.103 0.000 2.737 70 S HA 0.668 5.134 4.470 -0.006 0.000 0.269 70 S C -1.508 172.931 174.600 -0.268 0.000 1.150 70 S CA -0.677 57.493 58.200 -0.051 0.000 1.077 70 S CB 0.571 63.741 63.200 -0.051 0.000 1.075 70 S HN 0.359 nan 8.310 nan 0.000 0.476 71 F N 1.573 121.623 119.950 0.167 0.000 2.598 71 F HA 0.818 5.341 4.527 -0.006 0.000 0.327 71 F C 0.745 176.749 175.800 0.340 0.000 1.057 71 F CA -0.554 57.600 58.000 0.258 0.000 0.957 71 F CB 2.001 41.194 39.000 0.321 0.000 1.278 71 F HN 0.506 nan 8.300 nan 0.000 0.484 72 S N 0.936 116.929 115.700 0.488 0.000 2.596 72 S HA 0.775 5.241 4.470 -0.006 0.000 0.270 72 S C -1.799 172.716 174.600 -0.141 0.000 1.155 72 S CA -0.869 57.470 58.200 0.232 0.000 0.827 72 S CB 1.918 65.171 63.200 0.089 0.000 1.130 72 S HN 0.814 nan 8.310 nan 0.000 0.467 73 L N 1.561 122.510 121.223 -0.457 0.000 2.406 73 L HA 0.619 4.955 4.340 -0.006 0.000 0.270 73 L C -1.296 175.378 176.870 -0.327 0.000 0.982 73 L CA -0.064 54.377 54.840 -0.667 0.000 0.843 73 L CB 1.779 43.030 42.059 -1.347 0.000 1.225 73 L HN 0.935 nan 8.230 nan 0.000 0.412 74 T N 5.880 120.311 114.554 -0.204 0.000 2.779 74 T HA 0.552 4.898 4.350 -0.006 0.000 0.280 74 T C -0.166 174.426 174.700 -0.181 0.000 0.987 74 T CA -0.178 61.827 62.100 -0.157 0.000 0.966 74 T CB 1.103 69.904 68.868 -0.112 0.000 0.933 74 T HN 0.346 nan 8.240 nan 0.000 0.442 75 I N 2.480 122.904 120.570 -0.244 0.000 2.330 75 I HA 0.233 4.399 4.170 -0.006 0.000 0.289 75 I C 1.231 177.195 176.117 -0.255 0.000 1.001 75 I CA -0.411 60.655 61.300 -0.389 0.000 1.193 75 I CB 1.745 39.454 38.000 -0.485 0.000 1.345 75 I HN 0.600 nan 8.210 nan 0.000 0.461 76 S N 4.060 119.623 115.700 -0.229 0.000 2.387 76 S HA 0.003 4.469 4.470 -0.006 0.000 0.226 76 S C 1.020 175.541 174.600 -0.131 0.000 1.026 76 S CA 0.899 59.010 58.200 -0.149 0.000 0.972 76 S CB 0.089 63.218 63.200 -0.119 0.000 0.814 76 S HN 0.858 nan 8.310 nan 0.000 0.477 77 G N 1.453 110.159 108.800 -0.155 0.000 2.990 77 G HA2 0.501 4.457 3.960 -0.006 0.000 0.300 77 G HA3 0.501 4.457 3.960 -0.006 0.000 0.300 77 G C -0.730 174.092 174.900 -0.130 0.000 1.498 77 G CA -0.477 44.554 45.100 -0.114 0.000 1.074 77 G HN 0.141 nan 8.290 nan 0.000 0.542 78 V N 3.220 123.066 119.914 -0.113 0.000 2.475 78 V HA 0.049 4.165 4.120 -0.006 0.000 0.292 78 V C 0.370 176.435 176.094 -0.049 0.000 1.003 78 V CA 0.276 62.520 62.300 -0.093 0.000 1.120 78 V CB 0.346 32.135 31.823 -0.058 0.000 0.937 78 V HN 0.592 nan 8.190 nan 0.000 0.476 79 E N 3.156 123.339 120.200 -0.029 0.000 2.254 79 E HA 0.547 4.894 4.350 -0.006 0.000 0.258 79 E C 1.173 177.791 176.600 0.029 0.000 1.033 79 E CA -0.019 56.383 56.400 0.004 0.000 0.893 79 E CB 1.588 31.302 29.700 0.023 0.000 1.204 79 E HN 0.527 nan 8.360 nan 0.000 0.425 80 A N 1.096 123.931 122.820 0.026 0.000 1.877 80 A HA -0.228 4.088 4.320 -0.006 0.000 0.216 80 A C 1.610 179.226 177.584 0.053 0.000 1.186 80 A CA 2.113 54.165 52.037 0.025 0.000 0.620 80 A CB -0.741 18.264 19.000 0.009 0.000 0.822 80 A HN 0.697 nan 8.150 nan 0.000 0.443 81 E N -0.331 119.916 120.200 0.077 0.000 2.515 81 E HA -0.140 4.207 4.350 -0.006 0.000 0.201 81 E C 0.121 176.818 176.600 0.161 0.000 1.071 81 E CA 0.944 57.408 56.400 0.106 0.000 0.880 81 E CB -0.251 29.522 29.700 0.123 0.000 0.828 81 E HN 0.491 nan 8.360 nan 0.000 0.540 82 D N 1.464 121.974 120.400 0.184 0.000 2.348 82 D HA 0.063 4.700 4.640 -0.006 0.000 0.211 82 D C 0.425 176.866 176.300 0.236 0.000 0.998 82 D CA 0.534 54.712 54.000 0.295 0.000 0.873 82 D CB 0.095 41.055 40.800 0.267 0.000 0.925 82 D HN 0.305 nan 8.370 nan 0.000 0.524 83 A N 0.816 123.712 122.820 0.126 0.000 2.526 83 A HA 0.458 4.775 4.320 -0.006 0.000 0.267 83 A C 0.433 178.027 177.584 0.017 0.000 1.095 83 A CA 0.586 52.673 52.037 0.084 0.000 0.775 83 A CB -0.332 18.694 19.000 0.044 0.000 1.036 83 A HN 0.214 nan 8.150 nan 0.000 0.510 84 A N 2.355 125.167 122.820 -0.014 0.000 2.456 84 A HA 0.727 5.044 4.320 -0.006 0.000 0.294 84 A C -0.298 177.131 177.584 -0.258 0.000 1.057 84 A CA -0.406 51.509 52.037 -0.204 0.000 0.623 84 A CB 0.239 18.987 19.000 -0.421 0.000 1.338 84 A HN 0.804 nan 8.150 nan 0.000 0.464 85 T N 1.176 115.508 114.554 -0.370 0.000 2.767 85 T HA 0.609 4.956 4.350 -0.006 0.000 0.284 85 T C -1.391 172.949 174.700 -0.600 0.000 0.973 85 T CA 0.362 62.245 62.100 -0.361 0.000 0.996 85 T CB 0.136 68.799 68.868 -0.343 0.000 0.927 85 T HN 0.336 nan 8.240 nan 0.000 0.456 86 Y N 2.038 122.185 120.300 -0.254 0.000 2.341 86 Y HA 0.502 5.049 4.550 -0.005 0.000 0.337 86 Y C -0.421 175.407 175.900 -0.119 0.000 1.014 86 Y CA -0.983 57.066 58.100 -0.085 0.000 1.111 86 Y CB 0.937 39.464 38.460 0.111 0.000 1.194 86 Y HN 0.566 nan 8.280 nan 0.000 0.462 87 Y N 1.926 122.440 120.300 0.356 0.000 2.352 87 Y HA 0.507 5.054 4.550 -0.005 0.000 0.339 87 Y C 0.117 176.126 175.900 0.181 0.000 0.992 87 Y CA -1.428 56.833 58.100 0.269 0.000 1.100 87 Y CB 1.227 39.843 38.460 0.261 0.000 1.192 87 Y HN 0.716 nan 8.280 nan 0.000 0.458 88 c N 2.468 121.052 118.600 -0.028 0.000 2.366 88 c HA 0.781 5.347 4.570 -0.006 0.000 0.345 88 c C -0.500 173.483 174.090 -0.180 0.000 1.209 88 c CA -0.693 55.298 56.329 -0.563 0.000 2.050 88 c CB 1.210 42.996 42.510 -1.207 0.000 2.359 88 c HN 0.846 nan 8.230 nan 0.000 0.527 89 Q N 1.844 121.483 119.800 -0.269 0.000 2.389 89 Q HA 0.487 4.824 4.340 -0.006 0.000 0.277 89 Q C -1.675 174.141 176.000 -0.306 0.000 1.082 89 Q CA -0.061 55.524 55.803 -0.363 0.000 0.810 89 Q CB 2.406 30.902 28.738 -0.403 0.000 1.374 89 Q HN 0.975 nan 8.270 nan 0.000 0.422 90 Q N 2.848 122.471 119.800 -0.296 0.000 2.451 90 Q HA 0.284 4.620 4.340 -0.006 0.000 0.281 90 Q C -1.838 174.140 176.000 -0.036 0.000 1.099 90 Q CA -0.348 55.359 55.803 -0.159 0.000 0.806 90 Q CB 1.518 30.163 28.738 -0.156 0.000 1.419 90 Q HN 0.824 nan 8.270 nan 0.000 0.427 91 Y N 1.090 121.327 120.300 -0.106 0.000 2.990 91 Y HA 0.275 4.821 4.550 -0.006 0.000 0.240 91 Y C 0.086 175.973 175.900 -0.023 0.000 1.060 91 Y CA -0.266 57.802 58.100 -0.052 0.000 1.167 91 Y CB 0.191 38.635 38.460 -0.027 0.000 1.242 91 Y HN 0.587 nan 8.280 nan 0.000 0.650 92 S N -0.768 114.977 115.700 0.075 0.000 2.470 92 S HA 0.124 4.591 4.470 -0.006 0.000 0.225 92 S C 0.849 175.453 174.600 0.006 0.000 1.006 92 S CA 0.730 58.914 58.200 -0.027 0.000 0.934 92 S CB 0.353 63.520 63.200 -0.056 0.000 0.778 92 S HN 0.280 nan 8.310 nan 0.000 0.517 93 S N -0.564 115.187 115.700 0.084 0.000 2.810 93 S HA 0.498 4.965 4.470 -0.006 0.000 0.315 93 S C -1.015 173.736 174.600 0.252 0.000 1.138 93 S CA -0.715 57.553 58.200 0.115 0.000 0.889 93 S CB 1.526 64.769 63.200 0.071 0.000 1.236 93 S HN 0.396 nan 8.310 nan 0.000 0.548 94 H N 0.952 120.082 119.070 0.100 0.000 2.851 94 H HA 0.463 5.015 4.556 -0.006 0.000 0.372 94 H C -2.584 172.779 175.328 0.058 0.000 1.158 94 H CA -1.707 54.419 56.048 0.129 0.000 1.159 94 H CB 1.877 31.712 29.762 0.122 0.000 1.757 94 H HN 0.438 nan 8.280 nan 0.000 0.546 95 P HA 0.078 nan 4.420 nan 0.000 0.289 95 P C -0.389 176.706 177.300 -0.341 0.000 1.299 95 P CA -0.784 61.809 63.100 -0.845 0.000 0.766 95 P CB 1.143 32.438 31.700 -0.675 0.000 1.226 96 L N 0.951 121.881 121.223 -0.488 0.000 2.534 96 L HA 0.220 4.556 4.340 -0.006 0.000 0.271 96 L C 0.378 177.040 176.870 -0.347 0.000 1.178 96 L CA 1.063 55.566 54.840 -0.562 0.000 0.907 96 L CB -0.581 40.965 42.059 -0.855 0.000 1.164 96 L HN 0.666 nan 8.230 nan 0.000 0.482 97 T N 1.444 115.814 114.554 -0.306 0.000 2.916 97 T HA 0.695 5.041 4.350 -0.006 0.000 0.292 97 T C -0.441 174.074 174.700 -0.309 0.000 1.064 97 T CA -0.667 61.319 62.100 -0.189 0.000 1.011 97 T CB 1.114 69.924 68.868 -0.097 0.000 1.152 97 T HN 0.258 nan 8.240 nan 0.000 0.510 98 F N -0.449 119.439 119.950 -0.103 0.000 2.598 98 F HA 0.744 5.267 4.527 -0.006 0.000 0.327 98 F C 1.053 176.838 175.800 -0.025 0.000 1.057 98 F CA -0.634 57.321 58.000 -0.075 0.000 0.957 98 F CB 2.046 40.972 39.000 -0.124 0.000 1.278 98 F HN 1.023 nan 8.300 nan 0.000 0.484 99 G N -0.374 108.575 108.800 0.249 0.000 2.502 99 G HA2 0.415 4.371 3.960 -0.006 0.000 0.305 99 G HA3 0.415 4.371 3.960 -0.006 0.000 0.305 99 G C 0.833 175.879 174.900 0.243 0.000 1.190 99 G CA -0.322 44.875 45.100 0.162 0.000 0.933 99 G HN 0.928 nan 8.290 nan 0.000 0.503 100 G N -1.209 107.684 108.800 0.156 0.000 2.625 100 G HA2 0.440 4.396 3.960 -0.006 0.000 0.214 100 G HA3 0.440 4.396 3.960 -0.006 0.000 0.214 100 G C 1.045 176.026 174.900 0.135 0.000 1.132 100 G CA 1.024 46.214 45.100 0.149 0.000 0.782 100 G HN 1.984 nan 8.290 nan 0.000 0.538 101 G N -2.060 106.778 108.800 0.063 0.000 2.705 101 G HA2 0.118 4.074 3.960 -0.006 0.000 0.686 101 G HA3 0.118 4.074 3.960 -0.006 0.000 0.686 101 G C -0.567 174.278 174.900 -0.092 0.000 1.285 101 G CA -0.312 44.635 45.100 -0.254 0.000 0.800 101 G HN 0.614 nan 8.290 nan 0.000 0.611 102 T N 1.718 116.230 114.554 -0.070 0.000 2.840 102 T HA 0.521 4.867 4.350 -0.006 0.000 0.287 102 T C 0.082 174.809 174.700 0.045 0.000 0.991 102 T CA -0.563 61.567 62.100 0.051 0.000 0.964 102 T CB 1.438 70.399 68.868 0.156 0.000 0.954 102 T HN 0.687 nan 8.240 nan 0.000 0.438 103 K N 3.696 124.112 120.400 0.026 0.000 2.234 103 K HA 0.506 4.823 4.320 -0.006 0.000 0.277 103 K C -0.948 175.701 176.600 0.082 0.000 1.038 103 K CA -0.788 55.516 56.287 0.028 0.000 0.888 103 K CB 0.642 33.146 32.500 0.007 0.000 1.091 103 K HN 0.326 nan 8.250 nan 0.000 0.467 104 L N 4.226 125.523 121.223 0.124 0.000 2.272 104 L HA 0.365 4.701 4.340 -0.006 0.000 0.289 104 L C -1.052 175.881 176.870 0.105 0.000 1.032 104 L CA 0.241 55.159 54.840 0.130 0.000 0.810 104 L CB 1.249 43.426 42.059 0.196 0.000 1.205 104 L HN 0.669 nan 8.230 nan 0.000 0.422 105 E N 4.442 124.702 120.200 0.101 0.000 2.256 105 E HA 0.442 4.788 4.350 -0.006 0.000 0.267 105 E C -1.319 175.347 176.600 0.110 0.000 0.892 105 E CA -1.042 55.428 56.400 0.115 0.000 0.775 105 E CB 1.947 31.743 29.700 0.161 0.000 1.207 105 E HN 0.376 nan 8.360 nan 0.000 0.420 106 L N 2.364 123.641 121.223 0.090 0.000 2.349 106 L HA 0.278 4.614 4.340 -0.006 0.000 0.275 106 L C 0.215 177.131 176.870 0.078 0.000 1.115 106 L CA 0.187 55.056 54.840 0.049 0.000 0.820 106 L CB 0.425 42.476 42.059 -0.013 0.000 1.135 106 L HN 0.485 nan 8.230 nan 0.000 0.445 107 K N 4.428 124.850 120.400 0.037 0.000 2.201 107 K HA 0.537 4.853 4.320 -0.006 0.000 0.278 107 K C -0.314 176.158 176.600 -0.213 0.000 1.027 107 K CA -0.515 55.788 56.287 0.027 0.000 0.909 107 K CB 1.088 33.632 32.500 0.073 0.000 1.062 107 K HN 0.770 nan 8.250 nan 0.000 0.465 108 R N 1.655 121.785 120.500 -0.617 0.000 2.795 108 R HA 0.613 4.950 4.340 -0.006 0.000 0.268 108 R C -1.300 174.680 176.300 -0.532 0.000 1.041 108 R CA -1.097 54.651 56.100 -0.586 0.000 0.927 108 R CB 0.705 30.628 30.300 -0.628 0.000 1.235 108 R HN 0.458 nan 8.270 nan 0.000 0.463 109 A N 1.140 123.812 122.820 -0.246 0.000 2.483 109 A HA 0.191 4.508 4.320 -0.006 0.000 0.238 109 A C -0.585 177.032 177.584 0.055 0.000 1.070 109 A CA -0.135 51.870 52.037 -0.053 0.000 0.770 109 A CB -0.169 18.820 19.000 -0.019 0.000 1.008 109 A HN 0.671 nan 8.150 nan 0.000 0.497 110 D N 0.344 120.875 120.400 0.218 0.000 2.423 110 D HA 0.460 5.097 4.640 -0.006 0.000 0.238 110 D C 0.125 176.591 176.300 0.278 0.000 1.142 110 D CA 1.395 55.608 54.000 0.355 0.000 0.884 110 D CB 0.932 41.894 40.800 0.269 0.000 1.199 110 D HN 0.777 nan 8.370 nan 0.000 0.438 111 A N 0.648 123.684 122.820 0.360 0.000 2.459 111 A HA 0.676 4.993 4.320 -0.006 0.000 0.296 111 A C -0.589 177.163 177.584 0.280 0.000 1.039 111 A CA -0.703 51.490 52.037 0.260 0.000 0.698 111 A CB 1.457 20.583 19.000 0.211 0.000 1.261 111 A HN 0.549 nan 8.150 nan 0.000 0.405 112 A N 3.743 126.675 122.820 0.187 0.000 2.371 112 A HA 0.750 5.067 4.320 -0.006 0.000 0.257 112 A C -2.144 175.489 177.584 0.082 0.000 1.089 112 A CA -1.260 50.847 52.037 0.117 0.000 0.794 112 A CB -0.223 18.833 19.000 0.094 0.000 1.029 112 A HN 0.617 nan 8.150 nan 0.000 0.488 113 P HA 0.255 nan 4.420 nan 0.000 0.276 113 P C -0.570 176.763 177.300 0.055 0.000 1.252 113 P CA -0.119 63.034 63.100 0.088 0.000 0.802 113 P CB 0.787 32.461 31.700 -0.044 0.000 1.035 114 T N 0.940 115.548 114.554 0.090 0.000 2.853 114 T HA 0.289 4.635 4.350 -0.006 0.000 0.317 114 T C 0.123 174.869 174.700 0.077 0.000 1.059 114 T CA -0.345 61.795 62.100 0.068 0.000 0.954 114 T CB -0.039 68.873 68.868 0.074 0.000 0.994 114 T HN 0.071 nan 8.240 nan 0.000 0.479 115 V N 3.310 123.244 119.914 0.033 0.000 2.649 115 V HA 0.526 4.643 4.120 -0.006 0.000 0.292 115 V C 0.445 176.555 176.094 0.027 0.000 1.055 115 V CA -0.381 61.933 62.300 0.023 0.000 1.023 115 V CB 1.431 33.225 31.823 -0.049 0.000 0.992 115 V HN 0.843 nan 8.190 nan 0.000 0.480 116 S N 4.038 119.774 115.700 0.060 0.000 2.548 116 S HA 0.663 5.130 4.470 -0.006 0.000 0.276 116 S C -0.779 173.757 174.600 -0.107 0.000 1.129 116 S CA -0.411 57.765 58.200 -0.040 0.000 0.931 116 S CB 1.821 65.086 63.200 0.108 0.000 1.068 116 S HN 0.682 nan 8.310 nan 0.000 0.480 117 I N 2.878 123.279 120.570 -0.282 0.000 2.465 117 I HA 0.621 4.788 4.170 -0.006 0.000 0.291 117 I C -1.916 173.998 176.117 -0.338 0.000 1.014 117 I CA -0.986 60.259 61.300 -0.091 0.000 1.093 117 I CB 0.845 38.908 38.000 0.105 0.000 1.267 117 I HN 0.544 nan 8.210 nan 0.000 0.431 118 F N 8.339 128.295 119.950 0.010 0.000 2.460 118 F HA 0.516 5.039 4.527 -0.006 0.000 0.341 118 F C -2.076 173.611 175.800 -0.189 0.000 1.130 118 F CA -2.201 55.737 58.000 -0.102 0.000 0.962 118 F CB 1.182 40.117 39.000 -0.109 0.000 1.171 118 F HN 0.268 nan 8.300 nan 0.000 0.436 119 P HA 0.146 nan 4.420 nan 0.000 0.271 119 P C -2.661 174.486 177.300 -0.256 0.000 1.233 119 P CA -1.357 61.430 63.100 -0.521 0.000 0.789 119 P CB 0.071 31.197 31.700 -0.956 0.000 0.951 120 P HA -0.009 nan 4.420 nan 0.000 0.264 120 P C 0.220 177.402 177.300 -0.196 0.000 1.193 120 P CA 0.479 63.375 63.100 -0.341 0.000 0.763 120 P CB -0.000 31.311 31.700 -0.648 0.000 0.810 121 S N 1.359 116.974 115.700 -0.140 0.000 2.562 121 S HA 0.030 4.497 4.470 -0.006 0.000 0.281 121 S C 1.493 176.049 174.600 -0.072 0.000 1.333 121 S CA 0.120 58.269 58.200 -0.085 0.000 1.052 121 S CB 0.409 63.568 63.200 -0.069 0.000 0.884 121 S HN 0.509 nan 8.310 nan 0.000 0.506 122 S N 1.698 117.373 115.700 -0.041 0.000 2.440 122 S HA -0.197 4.269 4.470 -0.006 0.000 0.238 122 S C 1.264 175.849 174.600 -0.025 0.000 1.010 122 S CA 1.178 59.365 58.200 -0.022 0.000 0.972 122 S CB -0.650 62.547 63.200 -0.006 0.000 0.774 122 S HN 0.826 nan 8.310 nan 0.000 0.501 123 E N 1.158 121.339 120.200 -0.032 0.000 2.106 123 E HA -0.118 4.229 4.350 -0.006 0.000 0.192 123 E C 2.289 178.866 176.600 -0.038 0.000 0.984 123 E CA 1.236 57.618 56.400 -0.030 0.000 0.806 123 E CB -0.238 29.444 29.700 -0.030 0.000 0.750 123 E HN 0.711 nan 8.360 nan 0.000 0.458 124 Q N 0.285 120.051 119.800 -0.058 0.000 2.046 124 Q HA -0.132 4.204 4.340 -0.006 0.000 0.200 124 Q C 2.177 178.141 176.000 -0.059 0.000 0.975 124 Q CA 0.943 56.705 55.803 -0.070 0.000 0.836 124 Q CB -0.015 28.659 28.738 -0.107 0.000 0.896 124 Q HN 0.287 nan 8.270 nan 0.000 0.428 125 L N 0.023 121.211 121.223 -0.058 0.000 2.043 125 L HA -0.242 4.095 4.340 -0.006 0.000 0.212 125 L C 2.476 179.344 176.870 -0.004 0.000 1.075 125 L CA 1.592 56.418 54.840 -0.022 0.000 0.752 125 L CB -0.642 41.422 42.059 0.009 0.000 0.891 125 L HN 0.287 nan 8.230 nan 0.000 0.432 126 T N -1.168 113.382 114.554 -0.007 0.000 2.737 126 T HA -0.183 4.164 4.350 -0.006 0.000 0.269 126 T C 1.609 176.306 174.700 -0.005 0.000 1.040 126 T CA 1.690 63.789 62.100 -0.003 0.000 1.142 126 T CB -0.140 68.724 68.868 -0.006 0.000 0.861 126 T HN 0.245 nan 8.240 nan 0.000 0.456 127 S N 0.086 115.777 115.700 -0.014 0.000 2.685 127 S HA 0.398 4.864 4.470 -0.006 0.000 0.240 127 S C 1.583 176.175 174.600 -0.014 0.000 0.967 127 S CA 0.214 58.405 58.200 -0.015 0.000 1.009 127 S CB -0.158 63.028 63.200 -0.023 0.000 0.776 127 S HN 0.722 nan 8.310 nan 0.000 0.467 128 G N 1.218 110.015 108.800 -0.006 0.000 2.212 128 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.267 128 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.267 128 G C 0.298 175.195 174.900 -0.004 0.000 1.002 128 G CA 0.198 45.300 45.100 0.004 0.000 0.729 128 G HN 0.820 nan 8.290 nan 0.000 0.517 129 G N -1.633 107.150 108.800 -0.027 0.000 2.511 129 G HA2 0.929 4.886 3.960 -0.006 0.000 0.318 129 G HA3 0.929 4.886 3.960 -0.006 0.000 0.318 129 G C -0.547 174.295 174.900 -0.097 0.000 1.210 129 G CA -0.196 44.873 45.100 -0.050 0.000 0.969 129 G HN 1.644 nan 8.290 nan 0.000 0.484 130 A N 0.158 122.892 122.820 -0.144 0.000 2.466 130 A HA 0.712 5.028 4.320 -0.006 0.000 0.284 130 A C -0.591 176.807 177.584 -0.310 0.000 1.049 130 A CA -0.456 51.404 52.037 -0.296 0.000 0.760 130 A CB 1.391 20.143 19.000 -0.413 0.000 1.274 130 A HN 0.834 nan 8.150 nan 0.000 0.412 131 S N 1.213 116.722 115.700 -0.318 0.000 2.596 131 S HA 0.534 5.001 4.470 -0.006 0.000 0.318 131 S C -0.351 174.074 174.600 -0.292 0.000 1.097 131 S CA -0.474 57.558 58.200 -0.280 0.000 1.080 131 S CB 1.410 64.492 63.200 -0.197 0.000 0.991 131 S HN 0.709 nan 8.310 nan 0.000 0.471 132 V N 4.182 123.902 119.914 -0.323 0.000 2.383 132 V HA 0.459 4.575 4.120 -0.006 0.000 0.275 132 V C 0.036 176.081 176.094 -0.082 0.000 1.036 132 V CA -0.556 61.636 62.300 -0.180 0.000 0.889 132 V CB 1.142 32.850 31.823 -0.192 0.000 0.985 132 V HN 0.636 nan 8.190 nan 0.000 0.459 133 V N 3.737 123.702 119.914 0.084 0.000 2.667 133 V HA 0.546 4.662 4.120 -0.006 0.000 0.308 133 V C -0.238 175.965 176.094 0.181 0.000 1.048 133 V CA -0.510 61.816 62.300 0.044 0.000 0.928 133 V CB 1.977 33.636 31.823 -0.274 0.000 1.004 133 V HN 0.998 nan 8.190 nan 0.000 0.444 134 c N 5.009 123.645 118.600 0.060 0.000 2.516 134 c HA 0.683 5.250 4.570 -0.006 0.000 0.338 134 c C -1.224 172.810 174.090 -0.093 0.000 1.132 134 c CA -0.649 55.673 56.329 -0.012 0.000 1.310 134 c CB 0.043 42.493 42.510 -0.100 0.000 1.898 134 c HN 0.667 nan 8.230 nan 0.000 0.452 135 F N 6.471 126.534 119.950 0.189 0.000 2.361 135 F HA 0.579 5.102 4.527 -0.006 0.000 0.364 135 F C -0.050 175.791 175.800 0.068 0.000 1.117 135 F CA -0.929 57.145 58.000 0.123 0.000 1.071 135 F CB 1.139 40.247 39.000 0.181 0.000 1.188 135 F HN 0.276 nan 8.300 nan 0.000 0.464 136 L N 4.724 126.079 121.223 0.220 0.000 2.272 136 L HA 0.342 4.679 4.340 -0.006 0.000 0.284 136 L C -0.091 176.955 176.870 0.292 0.000 1.045 136 L CA -0.112 54.814 54.840 0.144 0.000 0.842 136 L CB 0.082 42.117 42.059 -0.039 0.000 1.224 136 L HN 0.511 nan 8.230 nan 0.000 0.430 137 N N 2.305 121.152 118.700 0.245 0.000 2.384 137 N HA 0.363 5.099 4.740 -0.006 0.000 0.301 137 N C -0.589 175.034 175.510 0.188 0.000 1.133 137 N CA -1.022 52.138 53.050 0.184 0.000 0.853 137 N CB 0.921 39.462 38.487 0.091 0.000 1.241 137 N HN 0.487 nan 8.380 nan 0.000 0.502 138 N N 0.659 119.391 118.700 0.053 0.000 2.629 138 N HA -0.215 4.521 4.740 -0.006 0.000 0.278 138 N C -1.611 173.957 175.510 0.096 0.000 1.102 138 N CA 0.741 53.790 53.050 -0.001 0.000 0.759 138 N CB -1.230 37.270 38.487 0.021 0.000 0.911 138 N HN 0.374 nan 8.380 nan 0.000 0.553 139 F N -2.261 117.746 119.950 0.095 0.000 2.593 139 F HA 0.707 5.231 4.527 -0.006 0.000 0.320 139 F C 0.543 176.522 175.800 0.299 0.000 1.060 139 F CA -1.316 56.736 58.000 0.087 0.000 0.940 139 F CB 0.804 39.697 39.000 -0.177 0.000 1.268 139 F HN -0.044 nan 8.300 nan 0.000 0.475 140 Y N 1.471 122.038 120.300 0.444 0.000 2.259 140 Y HA 0.466 5.013 4.550 -0.005 0.000 0.285 140 Y C -2.096 174.148 175.900 0.574 0.000 1.130 140 Y CA -0.497 57.836 58.100 0.388 0.000 1.144 140 Y CB -1.099 37.523 38.460 0.269 0.000 1.093 140 Y HN 0.340 nan 8.280 nan 0.000 0.507 141 P HA -0.019 nan 4.420 nan 0.000 0.256 141 P C 0.345 177.769 177.300 0.208 0.000 1.189 141 P CA 0.698 63.662 63.100 -0.228 0.000 0.808 141 P CB 0.196 31.808 31.700 -0.146 0.000 0.793 142 K N 3.197 123.523 120.400 -0.124 0.000 2.228 142 K HA -0.161 4.156 4.320 -0.006 0.000 0.205 142 K C 0.058 176.738 176.600 0.134 0.000 1.045 142 K CA 1.090 57.266 56.287 -0.184 0.000 0.931 142 K CB -0.053 31.875 32.500 -0.953 0.000 0.727 142 K HN 0.520 nan 8.250 nan 0.000 0.458 143 D N 1.163 121.580 120.400 0.028 0.000 2.371 143 D HA 0.099 4.736 4.640 -0.006 0.000 0.256 143 D C -0.162 176.260 176.300 0.203 0.000 1.193 143 D CA 0.466 54.492 54.000 0.043 0.000 0.881 143 D CB 1.053 41.818 40.800 -0.058 0.000 1.143 143 D HN 0.206 nan 8.370 nan 0.000 0.473 144 I N 1.656 122.403 120.570 0.295 0.000 3.006 144 I HA 0.262 4.428 4.170 -0.006 0.000 0.306 144 I C -1.650 174.554 176.117 0.146 0.000 1.250 144 I CA -0.830 60.577 61.300 0.178 0.000 0.996 144 I CB 2.781 40.695 38.000 -0.143 0.000 1.261 144 I HN 0.112 nan 8.210 nan 0.000 0.442 145 N N 3.831 122.554 118.700 0.037 0.000 2.346 145 N HA 0.633 5.369 4.740 -0.006 0.000 0.289 145 N C -1.806 173.680 175.510 -0.039 0.000 1.027 145 N CA -0.341 52.726 53.050 0.029 0.000 0.864 145 N CB 2.095 40.593 38.487 0.018 0.000 1.370 145 N HN 0.265 nan 8.380 nan 0.000 0.481 146 V N 3.104 122.993 119.914 -0.041 0.000 2.555 146 V HA 0.560 4.677 4.120 -0.006 0.000 0.302 146 V C -0.419 175.628 176.094 -0.080 0.000 1.038 146 V CA -0.757 61.472 62.300 -0.119 0.000 0.887 146 V CB 1.607 33.335 31.823 -0.159 0.000 0.991 146 V HN 0.686 nan 8.190 nan 0.000 0.434 147 K N 3.329 123.642 120.400 -0.146 0.000 2.507 147 K HA 0.439 4.755 4.320 -0.006 0.000 0.251 147 K C -1.847 174.685 176.600 -0.114 0.000 0.943 147 K CA -0.646 55.609 56.287 -0.054 0.000 0.794 147 K CB 1.712 34.200 32.500 -0.019 0.000 1.188 147 K HN 0.537 nan 8.250 nan 0.000 0.428 148 W N 2.536 123.828 121.300 -0.014 0.000 2.375 148 W HA 0.423 5.080 4.660 -0.006 0.000 0.336 148 W C -0.083 176.421 176.519 -0.024 0.000 1.160 148 W CA -0.317 57.021 57.345 -0.012 0.000 1.266 148 W CB 1.437 30.897 29.460 0.001 0.000 1.195 148 W HN 0.376 nan 8.180 nan 0.000 0.599 149 K N 2.856 123.407 120.400 0.252 0.000 2.513 149 K HA 0.478 4.795 4.320 -0.006 0.000 0.251 149 K C -1.328 175.304 176.600 0.053 0.000 0.939 149 K CA -0.765 55.580 56.287 0.095 0.000 0.793 149 K CB 2.025 34.533 32.500 0.014 0.000 1.241 149 K HN 0.326 nan 8.250 nan 0.000 0.431 150 I N 3.151 123.688 120.570 -0.055 0.000 2.437 150 I HA 0.140 4.306 4.170 -0.006 0.000 0.279 150 I C -0.741 175.244 176.117 -0.219 0.000 1.028 150 I CA -0.372 60.783 61.300 -0.241 0.000 1.142 150 I CB 1.299 39.091 38.000 -0.347 0.000 1.266 150 I HN 0.673 nan 8.210 nan 0.000 0.461 151 D N 5.254 125.531 120.400 -0.205 0.000 2.739 151 D HA -0.167 4.470 4.640 -0.006 0.000 0.240 151 D C 1.148 177.410 176.300 -0.065 0.000 1.114 151 D CA 1.600 55.535 54.000 -0.108 0.000 0.695 151 D CB -0.978 39.814 40.800 -0.012 0.000 1.078 151 D HN 1.086 nan 8.370 nan 0.000 0.434 152 G N -0.808 107.952 108.800 -0.066 0.000 2.284 152 G HA2 -0.334 3.622 3.960 -0.006 0.000 0.261 152 G HA3 -0.334 3.622 3.960 -0.006 0.000 0.261 152 G C 0.404 175.288 174.900 -0.027 0.000 0.997 152 G CA 0.777 45.853 45.100 -0.041 0.000 0.621 152 G HN 1.018 nan 8.290 nan 0.000 0.534 153 S N 0.696 116.379 115.700 -0.029 0.000 2.438 153 S HA 0.486 4.952 4.470 -0.006 0.000 0.293 153 S C 0.278 174.873 174.600 -0.009 0.000 1.141 153 S CA 0.098 58.288 58.200 -0.016 0.000 1.080 153 S CB 1.033 64.225 63.200 -0.014 0.000 0.978 153 S HN 0.485 nan 8.310 nan 0.000 0.479 154 E N 3.683 123.888 120.200 0.009 0.000 2.384 154 E HA 0.069 4.415 4.350 -0.006 0.000 0.266 154 E C -0.180 176.443 176.600 0.038 0.000 1.012 154 E CA -0.083 56.337 56.400 0.034 0.000 0.901 154 E CB 0.490 30.210 29.700 0.032 0.000 0.967 154 E HN 0.594 nan 8.360 nan 0.000 0.435 155 R N 4.048 124.591 120.500 0.072 0.000 2.371 155 R HA 0.128 4.464 4.340 -0.006 0.000 0.312 155 R C 0.142 176.486 176.300 0.073 0.000 0.980 155 R CA -0.207 55.922 56.100 0.048 0.000 0.867 155 R CB 0.744 31.054 30.300 0.017 0.000 1.163 155 R HN 0.651 nan 8.270 nan 0.000 0.492 156 Q N 1.770 121.601 119.800 0.051 0.000 2.282 156 Q HA 0.084 4.421 4.340 -0.006 0.000 0.206 156 Q C -0.477 175.541 176.000 0.031 0.000 0.878 156 Q CA 0.062 55.900 55.803 0.058 0.000 0.944 156 Q CB 0.616 29.384 28.738 0.051 0.000 1.100 156 Q HN 0.451 nan 8.270 nan 0.000 0.509 157 N N -0.396 118.308 118.700 0.007 0.000 2.424 157 N HA 0.346 5.082 4.740 -0.006 0.000 0.271 157 N C 0.092 175.576 175.510 -0.042 0.000 0.985 157 N CA 0.377 53.421 53.050 -0.010 0.000 0.921 157 N CB 1.253 39.736 38.487 -0.008 0.000 1.149 157 N HN 0.186 nan 8.380 nan 0.000 0.492 158 G N 1.139 109.912 108.800 -0.045 0.000 2.141 158 G HA2 -0.219 3.738 3.960 -0.006 0.000 0.231 158 G HA3 -0.219 3.738 3.960 -0.006 0.000 0.231 158 G C -0.332 174.496 174.900 -0.120 0.000 0.984 158 G CA -0.101 44.952 45.100 -0.079 0.000 0.660 158 G HN 0.496 nan 8.290 nan 0.000 0.525 159 V N 1.235 121.099 119.914 -0.083 0.000 2.509 159 V HA 0.681 4.797 4.120 -0.006 0.000 0.284 159 V C 0.581 176.672 176.094 -0.006 0.000 1.047 159 V CA -0.513 61.743 62.300 -0.073 0.000 0.952 159 V CB 1.861 33.706 31.823 0.036 0.000 0.988 159 V HN 0.386 nan 8.190 nan 0.000 0.469 160 L N 5.751 126.974 121.223 -0.000 0.000 2.343 160 L HA 0.573 4.909 4.340 -0.006 0.000 0.278 160 L C -0.475 176.432 176.870 0.063 0.000 0.996 160 L CA -0.217 54.640 54.840 0.029 0.000 0.831 160 L CB 1.245 43.305 42.059 0.002 0.000 1.232 160 L HN 0.721 nan 8.230 nan 0.000 0.413 161 N N 2.420 121.172 118.700 0.087 0.000 2.319 161 N HA 0.583 5.319 4.740 -0.006 0.000 0.305 161 N C -1.431 174.139 175.510 0.100 0.000 1.103 161 N CA -0.505 52.589 53.050 0.073 0.000 0.815 161 N CB 2.160 40.704 38.487 0.096 0.000 1.288 161 N HN 0.380 nan 8.380 nan 0.000 0.493 162 S N 1.025 116.740 115.700 0.026 0.000 2.536 162 S HA 0.597 5.064 4.470 -0.006 0.000 0.271 162 S C -2.084 172.541 174.600 0.042 0.000 1.134 162 S CA -0.652 57.628 58.200 0.134 0.000 0.897 162 S CB 0.620 63.891 63.200 0.118 0.000 1.094 162 S HN 0.507 nan 8.310 nan 0.000 0.473 163 W N 1.634 122.999 121.300 0.108 0.000 2.799 163 W HA 0.609 5.265 4.660 -0.006 0.000 0.349 163 W C 0.370 176.952 176.519 0.105 0.000 1.100 163 W CA -0.507 56.913 57.345 0.125 0.000 1.174 163 W CB 1.402 30.927 29.460 0.108 0.000 1.427 163 W HN 0.739 nan 8.180 nan 0.000 0.547 164 T N -1.909 112.861 114.554 0.361 0.000 2.944 164 T HA 0.399 4.746 4.350 -0.006 0.000 0.284 164 T C -0.205 174.660 174.700 0.275 0.000 1.010 164 T CA -0.893 61.344 62.100 0.229 0.000 1.025 164 T CB 1.328 70.270 68.868 0.124 0.000 1.079 164 T HN 0.259 nan 8.240 nan 0.000 0.516 165 D N 0.771 121.272 120.400 0.169 0.000 2.360 165 D HA 0.075 4.712 4.640 -0.006 0.000 0.242 165 D C 0.364 176.703 176.300 0.065 0.000 1.184 165 D CA -0.106 53.989 54.000 0.159 0.000 0.930 165 D CB 0.677 41.522 40.800 0.075 0.000 1.161 165 D HN 0.655 nan 8.370 nan 0.000 0.447 166 Q N 1.252 121.035 119.800 -0.028 0.000 2.269 166 Q HA -0.090 4.246 4.340 -0.006 0.000 0.300 166 Q C -0.088 175.767 176.000 -0.240 0.000 1.070 166 Q CA 0.286 55.818 55.803 -0.452 0.000 0.957 166 Q CB 0.499 29.022 28.738 -0.358 0.000 1.131 166 Q HN 0.310 nan 8.270 nan 0.000 0.377 167 D N 1.774 122.012 120.400 -0.269 0.000 2.455 167 D HA -0.060 4.576 4.640 -0.006 0.000 0.241 167 D C 0.627 176.859 176.300 -0.114 0.000 1.138 167 D CA 0.512 54.421 54.000 -0.152 0.000 0.877 167 D CB 0.994 41.705 40.800 -0.148 0.000 1.187 167 D HN 0.761 nan 8.370 nan 0.000 0.451 168 S N 3.823 119.480 115.700 -0.072 0.000 2.387 168 S HA -0.169 4.297 4.470 -0.006 0.000 0.226 168 S C 1.734 176.306 174.600 -0.046 0.000 1.026 168 S CA 0.629 58.799 58.200 -0.049 0.000 0.972 168 S CB 0.067 63.249 63.200 -0.030 0.000 0.814 168 S HN 0.603 nan 8.310 nan 0.000 0.477 169 K N 1.853 122.224 120.400 -0.049 0.000 2.031 169 K HA -0.123 4.194 4.320 -0.006 0.000 0.205 169 K C 0.868 177.438 176.600 -0.051 0.000 1.049 169 K CA 1.792 58.053 56.287 -0.042 0.000 0.939 169 K CB -0.120 32.359 32.500 -0.036 0.000 0.717 169 K HN 0.569 nan 8.250 nan 0.000 0.438 170 D N -1.898 118.461 120.400 -0.069 0.000 2.500 170 D HA 0.107 4.744 4.640 -0.006 0.000 0.217 170 D C -0.187 176.050 176.300 -0.104 0.000 1.159 170 D CA -0.040 53.916 54.000 -0.073 0.000 0.828 170 D CB 0.822 41.588 40.800 -0.057 0.000 1.039 170 D HN 0.051 nan 8.370 nan 0.000 0.512 171 S N -0.875 114.745 115.700 -0.133 0.000 3.450 171 S HA -0.142 4.325 4.470 -0.006 0.000 0.288 171 S C 0.386 174.850 174.600 -0.227 0.000 1.256 171 S CA 0.911 59.005 58.200 -0.176 0.000 0.910 171 S CB -2.412 60.694 63.200 -0.157 0.000 1.090 171 S HN 0.821 nan 8.310 nan 0.000 0.630 172 T N -1.086 113.321 114.554 -0.245 0.000 2.952 172 T HA 0.789 5.135 4.350 -0.006 0.000 0.286 172 T C -0.382 174.010 174.700 -0.513 0.000 1.024 172 T CA -0.675 61.275 62.100 -0.251 0.000 1.029 172 T CB 1.201 69.999 68.868 -0.116 0.000 1.094 172 T HN 0.144 nan 8.240 nan 0.000 0.515 173 Y N -0.350 119.742 120.300 -0.347 0.000 2.496 173 Y HA 0.679 5.226 4.550 -0.006 0.000 0.331 173 Y C 0.689 176.153 175.900 -0.726 0.000 1.140 173 Y CA -0.779 57.056 58.100 -0.442 0.000 1.166 173 Y CB 2.302 40.527 38.460 -0.393 0.000 1.249 173 Y HN 0.755 nan 8.280 nan 0.000 0.479 174 S N 2.030 117.651 115.700 -0.132 0.000 2.599 174 S HA 0.702 5.168 4.470 -0.006 0.000 0.287 174 S C -1.258 173.419 174.600 0.128 0.000 1.105 174 S CA -0.892 57.294 58.200 -0.023 0.000 0.899 174 S CB 1.934 65.128 63.200 -0.009 0.000 1.100 174 S HN 0.648 nan 8.310 nan 0.000 0.482 175 M N 1.640 121.326 119.600 0.144 0.000 2.550 175 M HA 0.599 5.076 4.480 -0.006 0.000 0.292 175 M C -1.505 174.808 176.300 0.022 0.000 1.221 175 M CA -0.358 54.863 55.300 -0.132 0.000 0.873 175 M CB 2.191 34.465 32.600 -0.543 0.000 1.727 175 M HN 0.607 nan 8.290 nan 0.000 0.459 176 S N 1.485 117.175 115.700 -0.018 0.000 2.561 176 S HA 0.612 5.078 4.470 -0.006 0.000 0.303 176 S C -1.505 173.114 174.600 0.033 0.000 1.110 176 S CA -0.456 57.833 58.200 0.148 0.000 1.034 176 S CB 1.530 64.877 63.200 0.245 0.000 1.010 176 S HN 0.662 nan 8.310 nan 0.000 0.482 177 S N 3.631 119.373 115.700 0.070 0.000 2.596 177 S HA 0.645 5.111 4.470 -0.006 0.000 0.318 177 S C -0.870 173.896 174.600 0.276 0.000 1.097 177 S CA -0.381 57.930 58.200 0.185 0.000 1.080 177 S CB 0.806 64.150 63.200 0.240 0.000 0.991 177 S HN 0.715 nan 8.310 nan 0.000 0.471 178 T N 5.343 119.968 114.554 0.118 0.000 2.779 178 T HA 0.503 4.850 4.350 -0.006 0.000 0.280 178 T C -0.867 173.682 174.700 -0.252 0.000 0.987 178 T CA -0.449 61.623 62.100 -0.046 0.000 0.966 178 T CB 1.132 69.958 68.868 -0.070 0.000 0.933 178 T HN 0.557 nan 8.240 nan 0.000 0.442 179 L N 3.603 124.473 121.223 -0.588 0.000 2.305 179 L HA 0.631 4.967 4.340 -0.006 0.000 0.284 179 L C -0.419 176.177 176.870 -0.456 0.000 1.013 179 L CA 0.083 54.482 54.840 -0.736 0.000 0.819 179 L CB 1.388 42.575 42.059 -1.453 0.000 1.227 179 L HN 0.573 nan 8.230 nan 0.000 0.417 180 T N 6.329 120.708 114.554 -0.291 0.000 2.797 180 T HA 0.712 5.059 4.350 -0.006 0.000 0.279 180 T C -0.332 174.280 174.700 -0.146 0.000 0.991 180 T CA -0.311 61.667 62.100 -0.203 0.000 0.979 180 T CB 1.009 69.790 68.868 -0.145 0.000 0.943 180 T HN 0.486 nan 8.240 nan 0.000 0.444 181 L N 1.577 122.731 121.223 -0.116 0.000 2.322 181 L HA 0.662 4.999 4.340 -0.006 0.000 0.252 181 L C 0.577 177.439 176.870 -0.013 0.000 1.055 181 L CA -1.373 53.445 54.840 -0.037 0.000 0.849 181 L CB 2.134 44.213 42.059 0.033 0.000 1.446 181 L HN 0.646 nan 8.230 nan 0.000 0.416 182 T N -3.030 111.544 114.554 0.033 0.000 2.897 182 T HA 0.167 4.513 4.350 -0.006 0.000 0.294 182 T C 0.802 175.560 174.700 0.097 0.000 1.004 182 T CA -0.555 61.571 62.100 0.042 0.000 1.106 182 T CB 1.481 70.375 68.868 0.043 0.000 0.949 182 T HN 0.725 nan 8.240 nan 0.000 0.520 183 K N 1.423 121.870 120.400 0.079 0.000 2.089 183 K HA -0.242 4.074 4.320 -0.006 0.000 0.210 183 K C 1.259 177.964 176.600 0.176 0.000 1.048 183 K CA 2.242 58.611 56.287 0.137 0.000 0.926 183 K CB -0.262 32.288 32.500 0.083 0.000 0.714 183 K HN 0.681 nan 8.250 nan 0.000 0.448 184 D N 0.138 120.606 120.400 0.113 0.000 2.178 184 D HA -0.155 4.481 4.640 -0.006 0.000 0.202 184 D C 1.751 178.120 176.300 0.115 0.000 0.974 184 D CA 1.029 55.085 54.000 0.094 0.000 0.841 184 D CB -0.012 40.824 40.800 0.060 0.000 0.953 184 D HN 0.488 nan 8.370 nan 0.000 0.478 185 E N -0.759 119.526 120.200 0.142 0.000 2.216 185 E HA -0.170 4.176 4.350 -0.006 0.000 0.192 185 E C 1.859 178.631 176.600 0.287 0.000 0.988 185 E CA 0.233 56.741 56.400 0.181 0.000 0.834 185 E CB 0.012 29.796 29.700 0.141 0.000 0.772 185 E HN 0.236 nan 8.360 nan 0.000 0.479 186 Y N 1.763 122.158 120.300 0.158 0.000 2.163 186 Y HA -0.057 4.489 4.550 -0.006 0.000 0.288 186 Y C 1.368 177.441 175.900 0.288 0.000 1.136 186 Y CA 1.716 59.945 58.100 0.216 0.000 1.147 186 Y CB 0.054 38.562 38.460 0.080 0.000 0.987 186 Y HN 0.002 nan 8.280 nan 0.000 0.509 187 E N -0.018 120.202 120.200 0.034 0.000 2.512 187 E HA -0.041 4.305 4.350 -0.006 0.000 0.195 187 E C 1.398 177.967 176.600 -0.051 0.000 1.083 187 E CA -0.027 56.327 56.400 -0.076 0.000 0.873 187 E CB -0.014 29.698 29.700 0.018 0.000 0.897 187 E HN 0.341 nan 8.360 nan 0.000 0.514 188 R N 0.193 120.691 120.500 -0.003 0.000 2.426 188 R HA 0.120 4.457 4.340 -0.006 0.000 0.263 188 R C -0.425 175.601 176.300 -0.456 0.000 0.961 188 R CA 0.144 56.153 56.100 -0.153 0.000 1.086 188 R CB 0.219 30.453 30.300 -0.110 0.000 1.186 188 R HN 0.145 nan 8.270 nan 0.000 0.537 189 H N -3.123 115.876 119.070 -0.119 0.000 2.943 189 H HA 0.362 4.915 4.556 -0.006 0.000 0.323 189 H C -0.273 174.905 175.328 -0.250 0.000 1.296 189 H CA -0.746 55.175 56.048 -0.211 0.000 1.155 189 H CB 1.583 31.157 29.762 -0.312 0.000 1.882 189 H HN -0.144 nan 8.280 nan 0.000 0.553 190 N N -1.095 117.487 118.700 -0.196 0.000 2.804 190 N HA 0.034 4.771 4.740 -0.006 0.000 0.250 190 N C -0.679 174.663 175.510 -0.279 0.000 1.024 190 N CA 0.317 53.270 53.050 -0.161 0.000 0.995 190 N CB 0.655 39.087 38.487 -0.092 0.000 1.690 190 N HN 0.441 nan 8.380 nan 0.000 0.515 191 S N 0.330 115.811 115.700 -0.364 0.000 2.452 191 S HA 0.414 4.880 4.470 -0.006 0.000 0.284 191 S C -1.232 173.007 174.600 -0.602 0.000 1.171 191 S CA -0.586 57.389 58.200 -0.375 0.000 1.064 191 S CB 0.021 63.095 63.200 -0.210 0.000 0.967 191 S HN 0.156 nan 8.310 nan 0.000 0.484 192 Y N 1.611 121.625 120.300 -0.478 0.000 2.328 192 Y HA 0.517 5.063 4.550 -0.006 0.000 0.337 192 Y C 0.617 176.370 175.900 -0.245 0.000 0.966 192 Y CA -0.627 57.257 58.100 -0.359 0.000 1.136 192 Y CB 2.190 40.349 38.460 -0.501 0.000 1.170 192 Y HN 0.649 nan 8.280 nan 0.000 0.470 193 T N 2.816 117.408 114.554 0.062 0.000 2.861 193 T HA 0.341 4.688 4.350 -0.006 0.000 0.287 193 T C -1.303 173.294 174.700 -0.171 0.000 1.003 193 T CA -0.574 61.498 62.100 -0.048 0.000 0.977 193 T CB 1.255 70.076 68.868 -0.078 0.000 0.996 193 T HN 0.743 nan 8.240 nan 0.000 0.448 194 c N 3.514 121.874 118.600 -0.399 0.000 2.322 194 c HA 0.623 5.189 4.570 -0.006 0.000 0.324 194 c C -0.304 173.533 174.090 -0.422 0.000 1.284 194 c CA -0.392 55.480 56.329 -0.761 0.000 1.606 194 c CB -0.414 41.552 42.510 -0.905 0.000 2.251 194 c HN 0.940 nan 8.230 nan 0.000 0.502 195 E N 3.822 123.792 120.200 -0.384 0.000 2.220 195 E HA 0.549 4.895 4.350 -0.006 0.000 0.256 195 E C -0.675 175.804 176.600 -0.202 0.000 0.881 195 E CA -0.167 56.097 56.400 -0.226 0.000 0.766 195 E CB 1.764 31.373 29.700 -0.152 0.000 1.187 195 E HN 0.872 nan 8.360 nan 0.000 0.419 196 A N 2.782 125.495 122.820 -0.178 0.000 2.301 196 A HA 0.570 4.886 4.320 -0.006 0.000 0.312 196 A C -0.211 177.316 177.584 -0.096 0.000 1.182 196 A CA -0.356 51.585 52.037 -0.159 0.000 0.826 196 A CB 1.024 19.906 19.000 -0.197 0.000 1.134 196 A HN 0.450 nan 8.150 nan 0.000 0.501 197 T N 3.021 117.536 114.554 -0.065 0.000 2.833 197 T HA 0.476 4.822 4.350 -0.006 0.000 0.297 197 T C -0.731 173.987 174.700 0.030 0.000 1.015 197 T CA -0.137 61.951 62.100 -0.020 0.000 0.963 197 T CB 0.211 69.065 68.868 -0.023 0.000 0.955 197 T HN 0.719 nan 8.240 nan 0.000 0.449 198 H N 1.773 120.789 119.070 -0.091 0.000 2.821 198 H HA 0.344 4.896 4.556 -0.006 0.000 0.373 198 H C 0.749 176.057 175.328 -0.034 0.000 1.165 198 H CA -0.738 55.258 56.048 -0.086 0.000 1.154 198 H CB 2.091 31.774 29.762 -0.132 0.000 1.765 198 H HN 0.534 nan 8.280 nan 0.000 0.549 199 K N 1.201 121.309 120.400 -0.487 0.000 2.281 199 K HA -0.113 4.203 4.320 -0.006 0.000 0.203 199 K C 1.075 177.620 176.600 -0.091 0.000 1.046 199 K CA 1.962 58.092 56.287 -0.263 0.000 0.938 199 K CB -0.037 32.283 32.500 -0.301 0.000 0.737 199 K HN 0.647 nan 8.250 nan 0.000 0.458 200 T N -1.848 112.718 114.554 0.020 0.000 3.163 200 T HA 0.063 4.409 4.350 -0.006 0.000 0.260 200 T C 0.476 175.229 174.700 0.090 0.000 1.156 200 T CA -0.068 62.111 62.100 0.131 0.000 1.072 200 T CB 0.093 69.126 68.868 0.274 0.000 0.937 200 T HN -0.041 nan 8.240 nan 0.000 0.528 201 S N 0.429 116.165 115.700 0.060 0.000 2.546 201 S HA 0.437 4.903 4.470 -0.006 0.000 0.274 201 S C 0.956 175.565 174.600 0.015 0.000 1.121 201 S CA -0.725 57.498 58.200 0.038 0.000 0.887 201 S CB 2.123 65.347 63.200 0.040 0.000 1.094 201 S HN 0.396 nan 8.310 nan 0.000 0.474 202 T N -0.334 114.226 114.554 0.010 0.000 2.942 202 T HA 0.054 4.401 4.350 -0.006 0.000 0.265 202 T C 0.947 175.645 174.700 -0.003 0.000 1.062 202 T CA 0.523 62.624 62.100 0.002 0.000 1.139 202 T CB -0.212 68.657 68.868 0.002 0.000 0.883 202 T HN 0.641 nan 8.240 nan 0.000 0.468 203 S N 1.454 117.153 115.700 -0.002 0.000 2.621 203 S HA 0.677 5.143 4.470 -0.006 0.000 0.302 203 S C -3.134 171.460 174.600 -0.011 0.000 1.093 203 S CA -1.821 56.374 58.200 -0.008 0.000 1.017 203 S CB 1.304 64.499 63.200 -0.008 0.000 1.077 203 S HN -0.024 nan 8.310 nan 0.000 0.517 204 P HA 0.340 nan 4.420 nan 0.000 0.272 204 P C -0.943 176.333 177.300 -0.039 0.000 1.223 204 P CA -0.312 62.768 63.100 -0.034 0.000 0.784 204 P CB 0.284 31.958 31.700 -0.043 0.000 0.923 205 I N 2.045 122.582 120.570 -0.054 0.000 2.315 205 I HA 0.294 4.460 4.170 -0.006 0.000 0.291 205 I C 0.305 176.370 176.117 -0.087 0.000 1.006 205 I CA -0.706 60.558 61.300 -0.060 0.000 1.265 205 I CB 1.139 39.101 38.000 -0.063 0.000 1.387 205 I HN 0.107 nan 8.210 nan 0.000 0.475 206 V N 4.144 124.012 119.914 -0.075 0.000 2.864 206 V HA 0.751 4.868 4.120 -0.006 0.000 0.314 206 V C -0.842 175.204 176.094 -0.081 0.000 1.073 206 V CA -0.624 61.620 62.300 -0.093 0.000 0.956 206 V CB 2.146 33.922 31.823 -0.078 0.000 1.023 206 V HN 0.659 nan 8.190 nan 0.000 0.435 207 K N 2.109 122.448 120.400 -0.101 0.000 2.535 207 K HA 0.809 5.126 4.320 -0.006 0.000 0.250 207 K C -0.971 175.599 176.600 -0.049 0.000 0.948 207 K CA 0.111 56.356 56.287 -0.069 0.000 0.796 207 K CB 2.248 34.697 32.500 -0.086 0.000 1.216 207 K HN 1.293 nan 8.250 nan 0.000 0.432 208 S N 1.421 117.126 115.700 0.008 0.000 2.638 208 S HA 0.855 5.322 4.470 -0.006 0.000 0.274 208 S C -1.261 173.425 174.600 0.144 0.000 1.157 208 S CA -1.058 57.151 58.200 0.015 0.000 0.826 208 S CB 1.144 64.316 63.200 -0.046 0.000 1.139 208 S HN 0.490 nan 8.310 nan 0.000 0.474 209 F N -0.860 119.147 119.950 0.095 0.000 2.641 209 F HA 0.754 5.278 4.527 -0.006 0.000 0.308 209 F C -1.477 174.409 175.800 0.143 0.000 1.105 209 F CA -0.908 57.151 58.000 0.100 0.000 0.964 209 F CB 1.400 40.460 39.000 0.100 0.000 1.294 209 F HN 0.628 nan 8.300 nan 0.000 0.442 210 N N 3.027 121.911 118.700 0.306 0.000 2.407 210 N HA 0.381 5.118 4.740 -0.006 0.000 0.277 210 N C -0.454 175.228 175.510 0.286 0.000 0.995 210 N CA -0.455 52.701 53.050 0.177 0.000 0.903 210 N CB 1.936 40.470 38.487 0.078 0.000 1.218 210 N HN 0.808 nan 8.380 nan 0.000 0.487 211 R N 0.000 120.671 120.500 0.285 0.000 2.786 211 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 211 R CA 0.000 56.249 56.100 0.248 0.000 0.921 211 R CB 0.000 30.410 30.300 0.184 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535