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 3d48_1_R DATA FIRST_RESID 2 DATA SEQUENCE LPPGKPEIFK cRSPNKETFT cWWRPGTDGG LPTNYSLTYH REGETLMHEc DATA SEQUENCE PDYITGGPNS cHFGKQYTSM WRTYIMMVNA TNQMGSSFSD ELYVDVTYIV DATA SEQUENCE QPDPPLELAV EVKXXXXXXP YLWIKWSPPT LIDLKTGWFT LLYEIRLKPE DATA SEQUENCE KAAEWEIHFA GQQTEFKILS XXPGQKYLVQ VRCKPDHGYW SAWSPATFIQ DATA SEQUENCE IPS 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.851 176.870 -0.032 0.000 1.165 2 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 2 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 3 P HA 0.435 nan 4.420 nan 0.000 0.290 3 P C -2.679 174.591 177.300 -0.050 0.000 1.283 3 P CA -2.281 60.788 63.100 -0.051 0.000 0.869 3 P CB 0.058 31.727 31.700 -0.051 0.000 1.100 4 P HA 0.182 nan 4.420 nan 0.000 0.267 4 P C 0.341 177.621 177.300 -0.034 0.000 1.200 4 P CA 1.118 64.184 63.100 -0.056 0.000 0.772 4 P CB -0.074 31.564 31.700 -0.102 0.000 0.855 5 G N 1.089 109.889 108.800 -0.001 0.000 2.828 5 G HA2 -0.190 3.768 3.960 -0.005 0.000 0.262 5 G HA3 -0.190 3.768 3.960 -0.005 0.000 0.262 5 G C -0.290 174.636 174.900 0.044 0.000 1.033 5 G CA -0.457 44.661 45.100 0.030 0.000 1.248 5 G HN 0.705 nan 8.290 nan 0.000 0.551 6 K N 2.484 122.915 120.400 0.052 0.000 2.395 6 K HA 0.449 4.766 4.320 -0.005 0.000 0.283 6 K C -1.641 175.026 176.600 0.112 0.000 1.068 6 K CA -0.925 55.405 56.287 0.071 0.000 1.039 6 K CB 0.609 33.152 32.500 0.072 0.000 0.924 6 K HN 0.295 nan 8.250 nan 0.000 0.468 7 P HA 0.243 nan 4.420 nan 0.000 0.280 7 P C -1.307 176.104 177.300 0.185 0.000 1.272 7 P CA -0.580 62.635 63.100 0.192 0.000 0.819 7 P CB 0.903 32.729 31.700 0.209 0.000 1.122 8 E N 0.293 120.646 120.200 0.255 0.000 2.224 8 E HA 0.394 4.741 4.350 -0.005 0.000 0.265 8 E C -0.780 176.052 176.600 0.386 0.000 0.878 8 E CA -0.612 55.951 56.400 0.271 0.000 0.759 8 E CB 1.090 30.945 29.700 0.258 0.000 1.164 8 E HN 0.329 nan 8.360 nan 0.000 0.414 9 I N 6.616 127.365 120.570 0.298 0.000 2.308 9 I HA 0.085 4.253 4.170 -0.005 0.000 0.293 9 I C 0.611 176.871 176.117 0.237 0.000 1.078 9 I CA -0.056 61.417 61.300 0.289 0.000 1.292 9 I CB -0.002 38.110 38.000 0.186 0.000 1.423 9 I HN 0.616 nan 8.210 nan 0.000 0.493 10 F N 5.364 125.444 119.950 0.217 0.000 2.656 10 F HA 0.329 4.853 4.527 -0.006 0.000 0.291 10 F C 0.559 176.443 175.800 0.140 0.000 1.122 10 F CA -0.378 57.711 58.000 0.149 0.000 1.427 10 F CB -0.003 39.062 39.000 0.108 0.000 1.125 10 F HN 0.293 nan 8.300 nan 0.000 0.583 11 K N -0.109 120.074 120.400 -0.361 0.000 2.562 11 K HA 0.639 4.956 4.320 -0.005 0.000 0.267 11 K C -1.953 174.692 176.600 0.075 0.000 0.938 11 K CA -0.709 55.519 56.287 -0.098 0.000 0.840 11 K CB 1.669 34.111 32.500 -0.097 0.000 1.390 11 K HN 0.062 nan 8.250 nan 0.000 0.428 12 c N 1.232 119.906 118.600 0.124 0.000 2.779 12 c HA 0.782 5.349 4.570 -0.005 0.000 0.314 12 c C -1.122 173.096 174.090 0.214 0.000 1.231 12 c CA -0.722 55.717 56.329 0.182 0.000 1.652 12 c CB 1.648 44.264 42.510 0.175 0.000 2.198 12 c HN 0.950 nan 8.230 nan 0.000 0.483 13 R N 1.001 121.671 120.500 0.283 0.000 2.604 13 R HA 0.549 4.886 4.340 -0.005 0.000 0.270 13 R C -1.643 174.802 176.300 0.240 0.000 1.052 13 R CA 0.084 56.322 56.100 0.230 0.000 0.902 13 R CB 2.039 32.510 30.300 0.285 0.000 1.233 13 R HN 0.799 nan 8.270 nan 0.000 0.455 14 S N 3.676 119.473 115.700 0.161 0.000 2.454 14 S HA 0.525 4.992 4.470 -0.005 0.000 0.306 14 S C -1.884 172.812 174.600 0.161 0.000 1.100 14 S CA -1.757 56.543 58.200 0.166 0.000 1.087 14 S CB 1.606 64.837 63.200 0.051 0.000 1.019 14 S HN 0.579 nan 8.310 nan 0.000 0.480 15 P HA 0.182 nan 4.420 nan 0.000 0.251 15 P C -0.141 177.193 177.300 0.056 0.000 1.223 15 P CA 0.426 63.587 63.100 0.102 0.000 0.796 15 P CB -0.086 31.659 31.700 0.075 0.000 1.068 16 N N -1.231 117.551 118.700 0.135 0.000 2.228 16 N HA 0.040 4.777 4.740 -0.005 0.000 0.237 16 N C 0.096 175.865 175.510 0.431 0.000 1.382 16 N CA -0.354 52.774 53.050 0.130 0.000 0.787 16 N CB -0.625 37.843 38.487 -0.031 0.000 1.320 16 N HN -0.208 nan 8.380 nan 0.000 0.507 17 K N -0.160 120.442 120.400 0.336 0.000 3.185 17 K HA -0.263 4.054 4.320 -0.005 0.000 0.298 17 K C 0.112 176.898 176.600 0.309 0.000 1.178 17 K CA 1.892 58.319 56.287 0.232 0.000 0.882 17 K CB -1.060 31.555 32.500 0.192 0.000 1.218 17 K HN 0.583 nan 8.250 nan 0.000 0.454 18 E N -0.649 119.694 120.200 0.239 0.000 2.453 18 E HA 0.016 4.363 4.350 -0.005 0.000 0.211 18 E C 0.591 177.263 176.600 0.120 0.000 0.897 18 E CA 0.865 57.359 56.400 0.157 0.000 1.063 18 E CB 0.925 30.686 29.700 0.103 0.000 1.080 18 E HN 0.462 nan 8.360 nan 0.000 0.512 19 T N -0.993 113.652 114.554 0.153 0.000 2.864 19 T HA 0.681 5.028 4.350 -0.005 0.000 0.289 19 T C -0.646 174.224 174.700 0.283 0.000 1.082 19 T CA -0.958 61.240 62.100 0.163 0.000 1.009 19 T CB 1.758 70.725 68.868 0.164 0.000 1.234 19 T HN 0.146 nan 8.240 nan 0.000 0.526 20 F N -1.692 118.214 119.950 -0.072 0.000 2.779 20 F HA 0.806 5.330 4.527 -0.005 0.000 0.316 20 F C -1.675 174.119 175.800 -0.011 0.000 1.164 20 F CA -1.070 56.900 58.000 -0.050 0.000 0.924 20 F CB 1.411 40.314 39.000 -0.162 0.000 1.348 20 F HN 0.728 nan 8.300 nan 0.000 0.467 21 T N 1.033 115.434 114.554 -0.255 0.000 2.952 21 T HA 0.577 4.924 4.350 -0.005 0.000 0.305 21 T C -1.343 172.871 174.700 -0.809 0.000 1.064 21 T CA -0.512 61.208 62.100 -0.634 0.000 1.008 21 T CB 1.377 69.825 68.868 -0.700 0.000 1.078 21 T HN 0.893 nan 8.240 nan 0.000 0.459 22 c N 1.891 119.986 118.600 -0.842 0.000 2.630 22 c HA 0.820 5.387 4.570 -0.005 0.000 0.346 22 c C -0.945 172.627 174.090 -0.862 0.000 1.245 22 c CA -0.755 55.217 56.329 -0.595 0.000 1.804 22 c CB 1.246 43.667 42.510 -0.148 0.000 2.279 22 c HN 0.792 nan 8.230 nan 0.000 0.498 23 W N 0.896 122.010 121.300 -0.311 0.000 3.256 23 W HA 0.485 5.142 4.660 -0.005 0.000 0.324 23 W C -1.375 174.943 176.519 -0.336 0.000 1.196 23 W CA -0.506 56.529 57.345 -0.517 0.000 1.206 23 W CB 1.451 30.470 29.460 -0.735 0.000 1.385 23 W HN 0.994 nan 8.180 nan 0.000 0.522 24 W N 1.492 122.882 121.300 0.149 0.000 2.962 24 W HA 0.820 5.479 4.660 -0.002 0.000 0.341 24 W C -1.140 175.595 176.519 0.361 0.000 1.155 24 W CA -1.594 55.907 57.345 0.261 0.000 1.165 24 W CB 0.798 30.297 29.460 0.065 0.000 1.435 24 W HN 0.177 nan 8.180 nan 0.000 0.546 25 R N 1.864 122.700 120.500 0.559 0.000 2.514 25 R HA 0.494 4.831 4.340 -0.005 0.000 0.301 25 R C -2.339 174.157 176.300 0.326 0.000 0.962 25 R CA -1.733 54.532 56.100 0.276 0.000 0.882 25 R CB 1.478 31.835 30.300 0.094 0.000 1.143 25 R HN 0.162 nan 8.270 nan 0.000 0.452 26 P HA -0.019 nan 4.420 nan 0.000 0.270 26 P C -0.202 177.229 177.300 0.217 0.000 1.227 26 P CA -0.078 63.231 63.100 0.348 0.000 0.788 26 P CB 0.543 32.416 31.700 0.289 0.000 0.926 27 G N -0.205 108.707 108.800 0.187 0.000 2.448 27 G HA2 0.324 4.281 3.960 -0.005 0.000 0.285 27 G HA3 0.324 4.281 3.960 -0.005 0.000 0.285 27 G C -0.368 174.581 174.900 0.083 0.000 1.176 27 G CA -0.258 44.919 45.100 0.128 0.000 0.852 27 G HN 0.495 nan 8.290 nan 0.000 0.530 28 T N 1.667 116.263 114.554 0.069 0.000 2.777 28 T HA -0.041 4.306 4.350 -0.005 0.000 0.273 28 T C 0.388 175.112 174.700 0.040 0.000 1.016 28 T CA -0.020 62.108 62.100 0.048 0.000 1.156 28 T CB -0.548 68.348 68.868 0.047 0.000 1.019 28 T HN 0.525 nan 8.240 nan 0.000 0.503 29 D N 3.884 124.303 120.400 0.031 0.000 3.046 29 D HA 0.224 4.861 4.640 -0.005 0.000 0.213 29 D C 0.625 176.937 176.300 0.021 0.000 1.074 29 D CA 1.111 55.126 54.000 0.025 0.000 0.785 29 D CB -0.003 40.808 40.800 0.018 0.000 1.160 29 D HN 0.823 nan 8.370 nan 0.000 0.524 30 G N 0.155 108.966 108.800 0.018 0.000 2.554 30 G HA2 0.597 4.554 3.960 -0.005 0.000 0.306 30 G HA3 0.597 4.554 3.960 -0.005 0.000 0.306 30 G C -0.215 174.685 174.900 0.001 0.000 1.320 30 G CA -0.392 44.712 45.100 0.006 0.000 0.800 30 G HN 0.571 nan 8.290 nan 0.000 0.481 31 G N -1.095 107.697 108.800 -0.014 0.000 2.634 31 G HA2 0.460 4.417 3.960 -0.005 0.000 0.255 31 G HA3 0.460 4.417 3.960 -0.005 0.000 0.255 31 G C 0.127 175.014 174.900 -0.022 0.000 1.205 31 G CA -0.606 44.482 45.100 -0.019 0.000 0.884 31 G HN 0.730 nan 8.290 nan 0.000 0.549 32 L N 2.682 123.892 121.223 -0.022 0.000 2.565 32 L HA 0.190 4.527 4.340 -0.005 0.000 0.275 32 L C -1.522 175.310 176.870 -0.064 0.000 1.137 32 L CA -1.102 53.725 54.840 -0.022 0.000 0.915 32 L CB 0.544 42.597 42.059 -0.011 0.000 1.232 32 L HN 0.272 nan 8.230 nan 0.000 0.473 33 P HA -0.015 nan 4.420 nan 0.000 0.261 33 P C 0.739 177.924 177.300 -0.193 0.000 1.203 33 P CA 0.071 63.029 63.100 -0.236 0.000 0.767 33 P CB 0.651 32.067 31.700 -0.472 0.000 0.785 34 T N 2.376 116.832 114.554 -0.164 0.000 2.737 34 T HA -0.110 4.238 4.350 -0.005 0.000 0.265 34 T C 0.706 175.323 174.700 -0.139 0.000 1.038 34 T CA 1.216 63.246 62.100 -0.116 0.000 1.144 34 T CB -0.309 68.505 68.868 -0.088 0.000 0.866 34 T HN 0.381 nan 8.240 nan 0.000 0.434 35 N N -0.686 117.885 118.700 -0.213 0.000 2.272 35 N HA 0.515 5.252 4.740 -0.005 0.000 0.305 35 N C -2.090 173.235 175.510 -0.308 0.000 1.103 35 N CA -0.748 52.186 53.050 -0.192 0.000 0.791 35 N CB 1.454 39.861 38.487 -0.133 0.000 1.356 35 N HN 0.226 nan 8.380 nan 0.000 0.486 36 Y N 0.023 120.276 120.300 -0.078 0.000 2.429 36 Y HA 0.613 5.164 4.550 0.001 0.000 0.342 36 Y C -0.096 175.714 175.900 -0.151 0.000 1.004 36 Y CA -0.502 57.550 58.100 -0.081 0.000 1.075 36 Y CB 2.256 40.780 38.460 0.108 0.000 1.214 36 Y HN 0.323 nan 8.280 nan 0.000 0.455 37 S N 3.502 119.235 115.700 0.055 0.000 2.571 37 S HA 0.565 5.032 4.470 -0.005 0.000 0.284 37 S C -2.143 172.473 174.600 0.028 0.000 1.128 37 S CA -0.619 57.632 58.200 0.086 0.000 0.970 37 S CB 0.786 64.026 63.200 0.067 0.000 1.039 37 S HN 0.539 nan 8.310 nan 0.000 0.485 38 L N 5.827 127.135 121.223 0.142 0.000 2.319 38 L HA 0.713 5.050 4.340 -0.005 0.000 0.281 38 L C -0.383 176.564 176.870 0.128 0.000 1.005 38 L CA -0.027 54.810 54.840 -0.005 0.000 0.828 38 L CB 0.804 42.789 42.059 -0.124 0.000 1.227 38 L HN 0.905 nan 8.230 nan 0.000 0.415 39 T N 2.164 116.805 114.554 0.146 0.000 2.924 39 T HA 0.799 5.147 4.350 -0.005 0.000 0.291 39 T C -0.770 174.097 174.700 0.278 0.000 1.045 39 T CA -0.565 61.652 62.100 0.194 0.000 1.015 39 T CB 2.095 71.027 68.868 0.106 0.000 1.103 39 T HN 0.557 nan 8.240 nan 0.000 0.496 40 Y N -1.208 119.154 120.300 0.103 0.000 2.624 40 Y HA 0.741 5.288 4.550 -0.005 0.000 0.334 40 Y C -0.951 175.032 175.900 0.138 0.000 1.155 40 Y CA -1.551 56.577 58.100 0.046 0.000 1.046 40 Y CB 0.520 39.062 38.460 0.138 0.000 1.316 40 Y HN 1.118 nan 8.280 nan 0.000 0.457 41 H N -0.647 118.523 119.070 0.167 0.000 2.797 41 H HA 0.860 5.412 4.556 -0.006 0.000 0.362 41 H C -1.080 174.340 175.328 0.155 0.000 1.183 41 H CA -1.410 54.707 56.048 0.115 0.000 1.197 41 H CB 1.691 31.463 29.762 0.016 0.000 1.835 41 H HN 0.735 nan 8.280 nan 0.000 0.567 42 R N 0.465 121.075 120.500 0.184 0.000 2.732 42 R HA 0.192 4.529 4.340 -0.005 0.000 0.278 42 R C -0.383 175.949 176.300 0.053 0.000 0.976 42 R CA -1.065 55.004 56.100 -0.052 0.000 0.963 42 R CB 1.716 31.885 30.300 -0.219 0.000 1.150 42 R HN 0.885 nan 8.270 nan 0.000 0.478 43 E N 0.574 120.786 120.200 0.020 0.000 2.398 43 E HA 0.210 4.557 4.350 -0.005 0.000 0.263 43 E C 0.027 176.645 176.600 0.029 0.000 1.046 43 E CA -0.101 56.336 56.400 0.061 0.000 0.908 43 E CB 0.627 30.368 29.700 0.069 0.000 0.963 43 E HN 0.744 nan 8.360 nan 0.000 0.431 44 G N 2.146 110.967 108.800 0.035 0.000 2.417 44 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.291 44 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.291 44 G C -0.406 174.508 174.900 0.022 0.000 1.094 44 G CA 0.441 45.554 45.100 0.023 0.000 1.146 44 G HN 0.661 nan 8.290 nan 0.000 0.519 45 E N -1.766 118.445 120.200 0.019 0.000 3.194 45 E HA 0.133 4.481 4.350 -0.005 0.000 0.312 45 E C 0.785 177.375 176.600 -0.017 0.000 1.159 45 E CA 0.179 56.590 56.400 0.018 0.000 0.913 45 E CB -0.283 29.452 29.700 0.057 0.000 1.131 45 E HN 0.607 nan 8.360 nan 0.000 0.487 46 T N -0.074 114.446 114.554 -0.057 0.000 3.038 46 T HA 0.247 4.594 4.350 -0.005 0.000 0.244 46 T C 1.166 175.768 174.700 -0.165 0.000 1.016 46 T CA -0.341 61.681 62.100 -0.129 0.000 1.098 46 T CB 0.175 68.982 68.868 -0.101 0.000 0.954 46 T HN 0.364 nan 8.240 nan 0.000 0.469 47 L N 2.765 123.911 121.223 -0.128 0.000 2.678 47 L HA 0.087 4.424 4.340 -0.005 0.000 0.285 47 L C 0.387 177.074 176.870 -0.306 0.000 1.233 47 L CA 0.158 54.875 54.840 -0.205 0.000 0.920 47 L CB 0.468 42.418 42.059 -0.183 0.000 1.176 47 L HN 0.530 nan 8.230 nan 0.000 0.495 48 M N 5.582 124.984 119.600 -0.329 0.000 2.209 48 M HA 0.319 4.796 4.480 -0.005 0.000 0.355 48 M C -0.922 175.090 176.300 -0.479 0.000 1.171 48 M CA -0.322 54.817 55.300 -0.269 0.000 1.069 48 M CB 0.794 33.328 32.600 -0.110 0.000 1.622 48 M HN 0.509 nan 8.290 nan 0.000 0.459 49 H N 2.516 121.361 119.070 -0.375 0.000 2.651 49 H HA 0.452 5.005 4.556 -0.004 0.000 0.353 49 H C -1.166 173.969 175.328 -0.321 0.000 1.178 49 H CA -0.587 55.165 56.048 -0.494 0.000 1.224 49 H CB 1.746 30.868 29.762 -1.067 0.000 1.702 49 H HN 0.774 nan 8.280 nan 0.000 0.550 50 E N 0.352 120.566 120.200 0.024 0.000 2.244 50 E HA 0.233 4.580 4.350 -0.005 0.000 0.266 50 E C -0.539 176.143 176.600 0.136 0.000 0.914 50 E CA -0.814 55.651 56.400 0.108 0.000 0.794 50 E CB 1.896 31.655 29.700 0.098 0.000 1.210 50 E HN 0.524 nan 8.360 nan 0.000 0.414 51 c N 4.720 123.314 118.600 -0.011 0.000 1.986 51 c HA -0.019 4.548 4.570 -0.005 0.000 0.404 51 c C -0.891 172.891 174.090 -0.513 0.000 1.551 51 c CA -0.577 55.466 56.329 -0.476 0.000 1.457 51 c CB -0.109 41.718 42.510 -1.138 0.000 2.639 51 c HN 0.689 nan 8.230 nan 0.000 0.590 52 P HA 0.082 nan 4.420 nan 0.000 0.236 52 P C -0.195 176.827 177.300 -0.463 0.000 1.177 52 P CA 1.285 64.006 63.100 -0.633 0.000 0.773 52 P CB 0.101 31.035 31.700 -1.277 0.000 0.878 53 D N -1.370 118.688 120.400 -0.572 0.000 2.300 53 D HA 0.078 4.716 4.640 -0.005 0.000 0.218 53 D C -0.622 175.481 176.300 -0.328 0.000 1.326 53 D CA -0.516 53.282 54.000 -0.337 0.000 0.942 53 D CB -0.174 40.483 40.800 -0.237 0.000 1.495 53 D HN -0.172 nan 8.370 nan 0.000 0.545 54 Y N 2.399 122.630 120.300 -0.115 0.000 2.462 54 Y HA 0.136 4.684 4.550 -0.004 0.000 0.261 54 Y C 1.732 177.577 175.900 -0.092 0.000 1.146 54 Y CA -0.149 57.901 58.100 -0.083 0.000 1.283 54 Y CB 0.510 38.968 38.460 -0.003 0.000 1.090 54 Y HN 0.407 nan 8.280 nan 0.000 0.526 55 I N -0.702 119.896 120.570 0.046 0.000 2.368 55 I HA -0.168 3.999 4.170 -0.005 0.000 0.238 55 I C 2.683 178.768 176.117 -0.054 0.000 1.076 55 I CA 1.665 62.969 61.300 0.006 0.000 1.397 55 I CB -1.661 36.344 38.000 0.009 0.000 1.141 55 I HN 0.150 nan 8.210 nan 0.000 0.430 56 T N -0.182 114.314 114.554 -0.096 0.000 2.929 56 T HA -0.083 4.264 4.350 -0.005 0.000 0.271 56 T C 1.808 176.393 174.700 -0.190 0.000 1.085 56 T CA 1.531 63.537 62.100 -0.158 0.000 1.125 56 T CB -0.781 67.937 68.868 -0.250 0.000 0.874 56 T HN 0.364 nan 8.240 nan 0.000 0.494 57 G N -0.050 108.632 108.800 -0.197 0.000 2.777 57 G HA2 0.474 4.431 3.960 -0.005 0.000 0.211 57 G HA3 0.474 4.431 3.960 -0.005 0.000 0.211 57 G C 0.970 175.849 174.900 -0.034 0.000 1.149 57 G CA 0.113 45.116 45.100 -0.162 0.000 0.785 57 G HN 1.145 nan 8.290 nan 0.000 0.536 58 G N 0.321 109.087 108.800 -0.057 0.000 2.568 58 G HA2 -0.127 3.830 3.960 -0.005 0.000 0.222 58 G HA3 -0.127 3.830 3.960 -0.005 0.000 0.222 58 G C -2.481 172.387 174.900 -0.053 0.000 1.321 58 G CA -0.478 44.607 45.100 -0.024 0.000 0.893 58 G HN 0.315 nan 8.290 nan 0.000 0.569 59 P HA 0.042 nan 4.420 nan 0.000 0.261 59 P C 0.252 177.419 177.300 -0.222 0.000 1.158 59 P CA 1.044 64.096 63.100 -0.079 0.000 0.758 59 P CB -0.130 31.546 31.700 -0.040 0.000 0.763 60 N N -0.558 117.904 118.700 -0.397 0.000 2.707 60 N HA -0.185 4.552 4.740 -0.005 0.000 0.253 60 N C -0.214 174.210 175.510 -1.810 0.000 0.998 60 N CA 1.490 53.859 53.050 -1.135 0.000 0.751 60 N CB -1.484 36.373 38.487 -1.051 0.000 0.920 60 N HN 0.655 nan 8.380 nan 0.000 0.539 61 S N -2.110 112.838 115.700 -1.252 0.000 2.546 61 S HA 0.644 5.111 4.470 -0.005 0.000 0.274 61 S C -0.558 173.713 174.600 -0.549 0.000 1.121 61 S CA -0.833 56.767 58.200 -1.000 0.000 0.887 61 S CB 2.765 65.544 63.200 -0.701 0.000 1.094 61 S HN 0.328 nan 8.310 nan 0.000 0.474 62 c N 2.927 121.210 118.600 -0.529 0.000 2.340 62 c HA 0.742 5.310 4.570 -0.005 0.000 0.323 62 c C -0.771 172.820 174.090 -0.831 0.000 1.260 62 c CA -0.278 55.698 56.329 -0.588 0.000 1.464 62 c CB -0.319 41.888 42.510 -0.506 0.000 2.156 62 c HN 1.109 nan 8.230 nan 0.000 0.476 63 H N 4.030 122.573 119.070 -0.878 0.000 2.504 63 H HA 0.582 5.135 4.556 -0.005 0.000 0.322 63 H C -1.277 173.536 175.328 -0.858 0.000 1.055 63 H CA -0.507 55.087 56.048 -0.758 0.000 1.231 63 H CB 0.407 29.902 29.762 -0.445 0.000 1.417 63 H HN 0.597 nan 8.280 nan 0.000 0.472 64 F N 4.410 123.723 119.950 -1.061 0.000 2.350 64 F HA 0.347 4.871 4.527 -0.005 0.000 0.365 64 F C 1.381 176.717 175.800 -0.774 0.000 1.122 64 F CA -0.203 57.304 58.000 -0.821 0.000 1.139 64 F CB 1.050 39.524 39.000 -0.876 0.000 1.220 64 F HN 0.715 nan 8.300 nan 0.000 0.499 65 G N 2.660 111.268 108.800 -0.321 0.000 2.712 65 G HA2 0.048 4.005 3.960 -0.005 0.000 0.258 65 G HA3 0.048 4.005 3.960 -0.005 0.000 0.258 65 G C 0.962 175.911 174.900 0.082 0.000 1.241 65 G CA -0.557 44.499 45.100 -0.073 0.000 0.923 65 G HN 0.790 nan 8.290 nan 0.000 0.548 66 K N -0.967 119.464 120.400 0.051 0.000 2.365 66 K HA -0.027 4.290 4.320 -0.005 0.000 0.199 66 K C 1.810 178.392 176.600 -0.030 0.000 1.045 66 K CA 0.972 57.274 56.287 0.025 0.000 0.962 66 K CB 0.033 32.534 32.500 0.002 0.000 0.759 66 K HN 0.504 nan 8.250 nan 0.000 0.469 67 Q N -0.028 119.712 119.800 -0.100 0.000 2.436 67 Q HA -0.085 4.252 4.340 -0.005 0.000 0.209 67 Q C 0.058 175.768 176.000 -0.483 0.000 0.965 67 Q CA 1.003 56.609 55.803 -0.330 0.000 0.910 67 Q CB 0.206 28.629 28.738 -0.525 0.000 0.980 67 Q HN 0.565 nan 8.270 nan 0.000 0.491 68 Y N -1.704 118.637 120.300 0.068 0.000 2.675 68 Y HA 0.245 4.793 4.550 -0.004 0.000 0.248 68 Y C -0.226 175.788 175.900 0.191 0.000 1.161 68 Y CA -0.287 57.898 58.100 0.142 0.000 1.203 68 Y CB 1.239 39.825 38.460 0.211 0.000 1.262 68 Y HN -0.217 nan 8.280 nan 0.000 0.544 69 T N 0.419 115.104 114.554 0.218 0.000 2.786 69 T HA 0.543 4.890 4.350 -0.005 0.000 0.283 69 T C -0.173 174.592 174.700 0.108 0.000 0.992 69 T CA -0.568 61.645 62.100 0.188 0.000 0.954 69 T CB 1.492 70.451 68.868 0.152 0.000 0.934 69 T HN -0.101 nan 8.240 nan 0.000 0.440 70 S N 3.529 119.307 115.700 0.130 0.000 2.500 70 S HA 0.560 5.027 4.470 -0.005 0.000 0.301 70 S C -0.175 174.374 174.600 -0.085 0.000 1.092 70 S CA -0.919 57.311 58.200 0.049 0.000 1.030 70 S CB 1.086 64.324 63.200 0.064 0.000 1.031 70 S HN 0.523 nan 8.310 nan 0.000 0.483 71 M N 2.311 121.768 119.600 -0.237 0.000 2.247 71 M HA 0.227 4.704 4.480 -0.005 0.000 0.326 71 M C 0.017 176.032 176.300 -0.475 0.000 1.134 71 M CA 0.150 55.022 55.300 -0.712 0.000 1.136 71 M CB -0.111 31.615 32.600 -1.458 0.000 1.454 71 M HN 0.909 nan 8.290 nan 0.000 0.467 72 W N -0.215 121.006 121.300 -0.130 0.000 3.456 72 W HA -0.234 4.423 4.660 -0.004 0.000 0.314 72 W C 0.089 176.569 176.519 -0.066 0.000 1.192 72 W CA 0.283 57.560 57.345 -0.113 0.000 0.654 72 W CB -1.741 27.674 29.460 -0.076 0.000 2.251 72 W HN 0.693 nan 8.180 nan 0.000 1.360 73 R N 0.116 120.633 120.500 0.028 0.000 2.538 73 R HA 0.415 4.752 4.340 -0.005 0.000 0.292 73 R C 0.371 176.662 176.300 -0.014 0.000 1.008 73 R CA -0.369 55.734 56.100 0.006 0.000 0.896 73 R CB 1.444 31.711 30.300 -0.055 0.000 1.187 73 R HN -0.219 nan 8.270 nan 0.000 0.440 74 T N 3.530 118.100 114.554 0.028 0.000 2.930 74 T HA 0.130 4.477 4.350 -0.005 0.000 0.306 74 T C -0.767 173.945 174.700 0.019 0.000 1.045 74 T CA 0.553 62.711 62.100 0.097 0.000 1.134 74 T CB 0.183 69.150 68.868 0.165 0.000 0.961 74 T HN 0.249 nan 8.240 nan 0.000 0.545 75 Y N 1.877 122.168 120.300 -0.015 0.000 2.331 75 Y HA 0.490 5.037 4.550 -0.005 0.000 0.338 75 Y C 0.016 175.866 175.900 -0.083 0.000 0.992 75 Y CA -1.232 56.849 58.100 -0.033 0.000 1.121 75 Y CB 0.739 39.114 38.460 -0.143 0.000 1.184 75 Y HN 0.429 nan 8.280 nan 0.000 0.469 76 I N 4.834 125.363 120.570 -0.068 0.000 2.312 76 I HA 0.395 4.562 4.170 -0.005 0.000 0.290 76 I C -0.300 175.646 176.117 -0.285 0.000 1.008 76 I CA -0.116 60.950 61.300 -0.391 0.000 1.226 76 I CB 0.671 38.300 38.000 -0.619 0.000 1.371 76 I HN 0.494 nan 8.210 nan 0.000 0.468 77 M N 6.442 125.919 119.600 -0.206 0.000 2.535 77 M HA 0.658 5.135 4.480 -0.005 0.000 0.314 77 M C -0.870 175.399 176.300 -0.052 0.000 1.153 77 M CA -0.443 54.835 55.300 -0.036 0.000 0.924 77 M CB 2.420 35.032 32.600 0.020 0.000 1.710 77 M HN 0.465 nan 8.290 nan 0.000 0.451 78 M N 2.069 121.676 119.600 0.011 0.000 2.378 78 M HA 0.527 5.005 4.480 -0.005 0.000 0.289 78 M C -1.603 174.694 176.300 -0.005 0.000 1.136 78 M CA -0.844 54.468 55.300 0.020 0.000 0.917 78 M CB 2.660 35.287 32.600 0.046 0.000 1.669 78 M HN 0.363 nan 8.290 nan 0.000 0.461 79 V N 2.773 122.650 119.914 -0.062 0.000 2.435 79 V HA 0.459 4.576 4.120 -0.005 0.000 0.290 79 V C -0.598 175.470 176.094 -0.044 0.000 1.030 79 V CA -0.929 61.244 62.300 -0.211 0.000 0.881 79 V CB 1.606 33.093 31.823 -0.560 0.000 0.983 79 V HN 0.781 nan 8.190 nan 0.000 0.445 80 N N 2.789 121.465 118.700 -0.040 0.000 2.419 80 N HA 0.678 5.415 4.740 -0.005 0.000 0.277 80 N C -0.347 175.086 175.510 -0.130 0.000 1.006 80 N CA -0.206 52.782 53.050 -0.104 0.000 0.923 80 N CB 1.752 40.193 38.487 -0.077 0.000 1.140 80 N HN 0.944 nan 8.380 nan 0.000 0.488 81 A N 1.345 124.048 122.820 -0.196 0.000 2.288 81 A HA 0.703 5.020 4.320 -0.005 0.000 0.320 81 A C -0.020 177.370 177.584 -0.322 0.000 1.217 81 A CA -0.567 51.286 52.037 -0.307 0.000 0.840 81 A CB 0.184 19.056 19.000 -0.213 0.000 1.179 81 A HN 0.640 nan 8.150 nan 0.000 0.504 82 T N 0.272 114.623 114.554 -0.337 0.000 2.876 82 T HA 0.677 5.024 4.350 -0.005 0.000 0.289 82 T C -0.660 173.919 174.700 -0.200 0.000 1.014 82 T CA -0.912 61.043 62.100 -0.243 0.000 0.986 82 T CB 1.523 70.272 68.868 -0.198 0.000 1.021 82 T HN 0.442 nan 8.240 nan 0.000 0.458 83 N N 0.732 119.342 118.700 -0.150 0.000 2.381 83 N HA 0.244 4.981 4.740 -0.005 0.000 0.294 83 N C 1.191 176.650 175.510 -0.085 0.000 1.216 83 N CA -0.890 52.094 53.050 -0.110 0.000 0.803 83 N CB 2.198 40.629 38.487 -0.092 0.000 1.372 83 N HN 0.916 nan 8.380 nan 0.000 0.500 84 Q N 0.515 120.275 119.800 -0.066 0.000 2.234 84 Q HA -0.132 4.205 4.340 -0.005 0.000 0.206 84 Q C 0.405 176.377 176.000 -0.047 0.000 0.980 84 Q CA 1.380 57.153 55.803 -0.050 0.000 0.869 84 Q CB 0.047 28.761 28.738 -0.039 0.000 0.912 84 Q HN 0.503 nan 8.270 nan 0.000 0.436 85 M N -0.210 119.359 119.600 -0.051 0.000 2.514 85 M HA 0.248 4.725 4.480 -0.005 0.000 0.258 85 M C 0.978 177.248 176.300 -0.050 0.000 1.119 85 M CA 1.103 56.376 55.300 -0.044 0.000 1.111 85 M CB 0.797 33.372 32.600 -0.040 0.000 1.390 85 M HN 0.381 nan 8.290 nan 0.000 0.475 86 G N -0.292 108.466 108.800 -0.069 0.000 2.344 86 G HA2 0.311 4.268 3.960 -0.005 0.000 0.282 86 G HA3 0.311 4.268 3.960 -0.005 0.000 0.282 86 G C -1.558 173.267 174.900 -0.124 0.000 1.281 86 G CA -0.136 44.916 45.100 -0.080 0.000 0.877 86 G HN 0.321 nan 8.290 nan 0.000 0.494 87 S N -1.581 114.027 115.700 -0.153 0.000 2.552 87 S HA 0.887 5.354 4.470 -0.005 0.000 0.272 87 S C -0.638 173.788 174.600 -0.290 0.000 1.150 87 S CA 0.350 58.401 58.200 -0.249 0.000 0.849 87 S CB 1.371 64.376 63.200 -0.326 0.000 1.113 87 S HN 2.401 nan 8.310 nan 0.000 0.458 88 S N 0.454 115.950 115.700 -0.339 0.000 2.588 88 S HA 0.832 5.299 4.470 -0.005 0.000 0.275 88 S C -1.422 172.951 174.600 -0.378 0.000 1.130 88 S CA -0.980 57.021 58.200 -0.331 0.000 0.855 88 S CB 0.724 63.868 63.200 -0.094 0.000 1.116 88 S HN 0.643 nan 8.310 nan 0.000 0.472 89 F N 2.283 122.237 119.950 0.006 0.000 2.420 89 F HA 0.538 5.062 4.527 -0.006 0.000 0.342 89 F C 1.334 177.143 175.800 0.016 0.000 1.113 89 F CA -0.518 57.483 58.000 0.003 0.000 1.059 89 F CB 1.911 40.914 39.000 0.006 0.000 1.128 89 F HN 0.833 nan 8.300 nan 0.000 0.475 90 S N 1.223 117.035 115.700 0.187 0.000 2.580 90 S HA 0.087 4.555 4.470 -0.005 0.000 0.266 90 S C -0.284 174.397 174.600 0.135 0.000 1.354 90 S CA -1.145 57.135 58.200 0.134 0.000 1.008 90 S CB 0.498 63.752 63.200 0.089 0.000 0.898 90 S HN 0.493 nan 8.310 nan 0.000 0.555 91 D N 1.155 121.623 120.400 0.112 0.000 2.400 91 D HA 0.117 4.755 4.640 -0.005 0.000 0.238 91 D C 0.302 176.636 176.300 0.057 0.000 1.157 91 D CA 0.224 54.278 54.000 0.091 0.000 0.889 91 D CB 0.202 41.062 40.800 0.099 0.000 1.199 91 D HN 0.651 nan 8.370 nan 0.000 0.436 92 E N 0.152 120.364 120.200 0.019 0.000 2.452 92 E HA 0.107 4.454 4.350 -0.005 0.000 0.261 92 E C -0.504 176.048 176.600 -0.079 0.000 0.987 92 E CA -0.079 56.270 56.400 -0.084 0.000 0.926 92 E CB 0.574 30.173 29.700 -0.168 0.000 0.934 92 E HN 0.141 nan 8.360 nan 0.000 0.452 93 L N 4.936 126.072 121.223 -0.144 0.000 2.325 93 L HA 0.298 4.635 4.340 -0.005 0.000 0.281 93 L C -1.655 175.104 176.870 -0.184 0.000 1.004 93 L CA -0.414 54.391 54.840 -0.057 0.000 0.823 93 L CB 0.679 42.754 42.059 0.027 0.000 1.236 93 L HN 0.418 nan 8.230 nan 0.000 0.415 94 Y N 4.781 125.120 120.300 0.066 0.000 2.383 94 Y HA 0.592 5.139 4.550 -0.004 0.000 0.344 94 Y C -0.016 175.930 175.900 0.076 0.000 0.986 94 Y CA -0.172 57.969 58.100 0.069 0.000 1.175 94 Y CB 1.553 40.053 38.460 0.066 0.000 1.152 94 Y HN 0.431 nan 8.280 nan 0.000 0.511 95 V N 4.138 124.167 119.914 0.192 0.000 2.888 95 V HA 0.509 4.627 4.120 -0.005 0.000 0.309 95 V C -1.777 174.354 176.094 0.062 0.000 1.114 95 V CA -0.485 61.882 62.300 0.110 0.000 0.940 95 V CB 2.271 34.123 31.823 0.047 0.000 1.021 95 V HN 0.763 nan 8.190 nan 0.000 0.426 96 D N 3.871 124.258 120.400 -0.022 0.000 2.696 96 D HA 0.341 4.978 4.640 -0.005 0.000 0.251 96 D C 0.679 176.757 176.300 -0.371 0.000 1.188 96 D CA -0.241 53.679 54.000 -0.133 0.000 0.876 96 D CB 2.560 43.352 40.800 -0.012 0.000 1.334 96 D HN 0.316 nan 8.370 nan 0.000 0.540 97 V N 3.138 122.717 119.914 -0.558 0.000 2.392 97 V HA -0.230 3.887 4.120 -0.005 0.000 0.249 97 V C 2.314 178.074 176.094 -0.557 0.000 1.059 97 V CA 2.133 64.013 62.300 -0.701 0.000 1.051 97 V CB -0.525 30.841 31.823 -0.762 0.000 0.658 97 V HN 0.665 nan 8.190 nan 0.000 0.455 98 T N -0.639 113.490 114.554 -0.709 0.000 2.737 98 T HA -0.245 4.103 4.350 -0.005 0.000 0.269 98 T C 1.300 175.663 174.700 -0.561 0.000 1.040 98 T CA 1.981 63.602 62.100 -0.798 0.000 1.142 98 T CB -0.395 67.753 68.868 -1.201 0.000 0.861 98 T HN 0.670 nan 8.240 nan 0.000 0.456 99 Y N 0.796 121.037 120.300 -0.097 0.000 2.571 99 Y HA 0.439 4.986 4.550 -0.005 0.000 0.275 99 Y C 1.163 177.123 175.900 0.100 0.000 1.179 99 Y CA -0.734 57.362 58.100 -0.007 0.000 1.242 99 Y CB -0.206 38.260 38.460 0.010 0.000 1.126 99 Y HN 0.261 nan 8.280 nan 0.000 0.524 100 I N -2.941 117.695 120.570 0.111 0.000 3.241 100 I HA 0.376 4.544 4.170 -0.005 0.000 0.333 100 I C -1.044 175.151 176.117 0.129 0.000 1.534 100 I CA -0.540 60.840 61.300 0.133 0.000 0.979 100 I CB 0.162 38.170 38.000 0.014 0.000 1.497 100 I HN -0.262 nan 8.210 nan 0.000 0.530 101 V N 2.113 122.135 119.914 0.180 0.000 2.406 101 V HA 0.397 4.514 4.120 -0.005 0.000 0.272 101 V C -0.051 176.192 176.094 0.249 0.000 1.043 101 V CA -0.022 62.370 62.300 0.154 0.000 0.915 101 V CB 1.089 32.945 31.823 0.055 0.000 0.988 101 V HN 0.611 nan 8.190 nan 0.000 0.466 102 Q N 6.896 126.817 119.800 0.201 0.000 2.406 102 Q HA 0.392 4.729 4.340 -0.005 0.000 0.244 102 Q C -2.903 173.170 176.000 0.122 0.000 0.884 102 Q CA -1.487 54.421 55.803 0.175 0.000 0.813 102 Q CB 3.400 32.216 28.738 0.131 0.000 1.368 102 Q HN 0.512 nan 8.270 nan 0.000 0.439 103 P HA 0.178 nan 4.420 nan 0.000 0.276 103 P C -0.518 176.795 177.300 0.021 0.000 1.252 103 P CA -0.234 62.887 63.100 0.036 0.000 0.802 103 P CB 0.775 32.467 31.700 -0.013 0.000 1.035 104 D N 0.686 121.087 120.400 0.002 0.000 2.319 104 D HA 0.082 4.719 4.640 -0.005 0.000 0.235 104 D C -1.989 174.318 176.300 0.011 0.000 1.304 104 D CA -0.379 53.626 54.000 0.007 0.000 0.894 104 D CB -1.062 39.741 40.800 0.005 0.000 1.183 104 D HN 0.258 nan 8.370 nan 0.000 0.472 105 P HA 0.282 nan 4.420 nan 0.000 0.278 105 P C -2.530 174.801 177.300 0.051 0.000 1.258 105 P CA -1.151 61.960 63.100 0.020 0.000 0.811 105 P CB 0.302 32.011 31.700 0.014 0.000 1.063 106 P HA 0.148 nan 4.420 nan 0.000 0.270 106 P C -0.660 176.701 177.300 0.101 0.000 1.223 106 P CA 0.354 63.534 63.100 0.134 0.000 0.785 106 P CB 0.390 32.164 31.700 0.124 0.000 0.923 107 L N 1.333 122.634 121.223 0.129 0.000 2.334 107 L HA 0.324 4.661 4.340 -0.005 0.000 0.272 107 L C 0.692 177.630 176.870 0.113 0.000 1.020 107 L CA -0.686 54.214 54.840 0.099 0.000 0.812 107 L CB 0.615 42.722 42.059 0.081 0.000 1.264 107 L HN 0.525 nan 8.230 nan 0.000 0.439 108 E N 0.867 121.116 120.200 0.083 0.000 2.360 108 E HA -0.227 4.120 4.350 -0.005 0.000 0.238 108 E C -0.329 176.324 176.600 0.089 0.000 1.186 108 E CA 0.140 56.582 56.400 0.072 0.000 0.719 108 E CB -1.023 28.707 29.700 0.050 0.000 1.236 108 E HN 0.384 nan 8.360 nan 0.000 0.386 109 L N 0.961 122.249 121.223 0.109 0.000 2.698 109 L HA 0.130 4.467 4.340 -0.005 0.000 0.272 109 L C 0.477 177.398 176.870 0.086 0.000 1.154 109 L CA 0.463 55.379 54.840 0.126 0.000 0.964 109 L CB -0.110 42.001 42.059 0.086 0.000 1.272 109 L HN 0.302 nan 8.230 nan 0.000 0.483 110 A N 5.251 128.106 122.820 0.057 0.000 2.337 110 A HA 0.727 5.044 4.320 -0.005 0.000 0.329 110 A C -0.805 176.796 177.584 0.027 0.000 1.146 110 A CA -0.517 51.535 52.037 0.025 0.000 0.800 110 A CB 1.745 20.731 19.000 -0.023 0.000 1.220 110 A HN 0.452 nan 8.150 nan 0.000 0.472 111 V N 1.771 121.723 119.914 0.064 0.000 2.444 111 V HA 0.481 4.598 4.120 -0.005 0.000 0.294 111 V C -0.188 175.983 176.094 0.128 0.000 1.022 111 V CA -0.504 61.853 62.300 0.096 0.000 0.850 111 V CB 1.033 32.926 31.823 0.117 0.000 0.992 111 V HN 1.023 nan 8.190 nan 0.000 0.426 112 E N 2.236 122.547 120.200 0.185 0.000 2.222 112 E HA 0.606 4.953 4.350 -0.005 0.000 0.267 112 E C -0.425 176.312 176.600 0.228 0.000 0.963 112 E CA -0.547 55.992 56.400 0.233 0.000 0.837 112 E CB 2.361 32.274 29.700 0.354 0.000 1.183 112 E HN 0.459 nan 8.360 nan 0.000 0.403 113 V N 3.033 123.032 119.914 0.142 0.000 3.006 113 V HA 0.399 4.516 4.120 -0.005 0.000 0.357 113 V C -0.548 175.525 176.094 -0.036 0.000 1.377 113 V CA 0.369 62.717 62.300 0.079 0.000 1.198 113 V CB -0.512 31.360 31.823 0.080 0.000 1.216 113 V HN 0.581 nan 8.190 nan 0.000 0.520 122 Y N 0.308 120.605 120.300 -0.005 0.000 2.689 122 Y HA 0.743 5.291 4.550 -0.005 0.000 0.333 122 Y C -1.522 174.409 175.900 0.051 0.000 1.208 122 Y CA -1.757 56.349 58.100 0.010 0.000 1.055 122 Y CB 0.747 39.197 38.460 -0.016 0.000 1.304 122 Y HN -0.021 nan 8.280 nan 0.000 0.455 123 L N -0.448 121.005 121.223 0.382 0.000 2.322 123 L HA 0.549 4.886 4.340 -0.005 0.000 0.279 123 L C -1.193 176.005 176.870 0.547 0.000 1.036 123 L CA -1.724 53.340 54.840 0.374 0.000 0.807 123 L CB 0.963 43.150 42.059 0.215 0.000 1.226 123 L HN 0.875 nan 8.230 nan 0.000 0.433 124 W N 4.991 126.460 121.300 0.281 0.000 2.338 124 W HA 0.661 5.318 4.660 -0.004 0.000 0.315 124 W C -0.855 175.765 176.519 0.168 0.000 1.005 124 W CA -1.538 55.948 57.345 0.234 0.000 1.380 124 W CB 0.715 30.343 29.460 0.280 0.000 1.235 124 W HN 0.514 nan 8.180 nan 0.000 0.409 125 I N 6.575 127.212 120.570 0.112 0.000 2.395 125 I HA 0.294 4.461 4.170 -0.005 0.000 0.289 125 I C 0.084 176.051 176.117 -0.250 0.000 1.023 125 I CA -0.501 60.838 61.300 0.065 0.000 1.350 125 I CB 0.733 38.954 38.000 0.368 0.000 1.409 125 I HN 0.232 nan 8.210 nan 0.000 0.507 126 K N 6.282 126.537 120.400 -0.242 0.000 2.468 126 K HA 0.564 4.881 4.320 -0.005 0.000 0.252 126 K C -1.436 175.119 176.600 -0.074 0.000 0.932 126 K CA -0.717 55.286 56.287 -0.473 0.000 0.794 126 K CB 2.378 34.475 32.500 -0.671 0.000 1.241 126 K HN 0.656 nan 8.250 nan 0.000 0.428 127 W N -0.300 120.861 121.300 -0.233 0.000 3.060 127 W HA 0.715 5.372 4.660 -0.005 0.000 0.346 127 W C -1.036 175.387 176.519 -0.159 0.000 1.194 127 W CA -0.886 56.352 57.345 -0.180 0.000 1.105 127 W CB 0.716 30.065 29.460 -0.185 0.000 1.487 127 W HN 0.262 nan 8.180 nan 0.000 0.592 128 S N 1.863 117.689 115.700 0.211 0.000 2.599 128 S HA 0.593 5.060 4.470 -0.005 0.000 0.294 128 S C -2.578 172.197 174.600 0.293 0.000 1.094 128 S CA -1.294 56.994 58.200 0.148 0.000 0.931 128 S CB 1.826 65.081 63.200 0.092 0.000 1.093 128 S HN 0.280 nan 8.310 nan 0.000 0.488 129 P HA 0.175 nan 4.420 nan 0.000 0.268 129 P C -2.742 174.654 177.300 0.161 0.000 1.208 129 P CA -1.059 62.211 63.100 0.284 0.000 0.777 129 P CB -1.017 30.795 31.700 0.188 0.000 0.875 130 P HA -0.005 nan 4.420 nan 0.000 0.266 130 P C 0.406 177.716 177.300 0.016 0.000 1.193 130 P CA 0.481 63.608 63.100 0.045 0.000 0.770 130 P CB 0.020 31.720 31.700 -0.001 0.000 0.836 131 T N 3.076 117.639 114.554 0.015 0.000 2.900 131 T HA 0.156 4.503 4.350 -0.005 0.000 0.307 131 T C 0.987 175.679 174.700 -0.014 0.000 1.065 131 T CA -0.029 62.076 62.100 0.008 0.000 1.105 131 T CB -0.587 68.289 68.868 0.014 0.000 0.979 131 T HN 0.401 nan 8.240 nan 0.000 0.544 132 L N 1.844 123.061 121.223 -0.011 0.000 4.291 132 L HA -0.167 4.170 4.340 -0.005 0.000 0.413 132 L C 0.266 177.106 176.870 -0.051 0.000 1.162 132 L CA -0.007 54.824 54.840 -0.015 0.000 0.961 132 L CB -2.017 40.040 42.059 -0.003 0.000 2.095 132 L HN 0.608 nan 8.230 nan 0.000 0.838 133 I N 0.246 120.759 120.570 -0.094 0.000 2.677 133 I HA 0.234 4.401 4.170 -0.005 0.000 0.305 133 I C 0.670 176.770 176.117 -0.027 0.000 0.988 133 I CA 0.066 61.254 61.300 -0.188 0.000 1.260 133 I CB 1.166 38.945 38.000 -0.368 0.000 1.410 133 I HN -0.005 nan 8.210 nan 0.000 0.523 134 D N 5.541 125.988 120.400 0.079 0.000 2.462 134 D HA 0.246 4.883 4.640 -0.005 0.000 0.249 134 D C 0.290 176.731 176.300 0.235 0.000 1.117 134 D CA -0.096 53.996 54.000 0.153 0.000 0.900 134 D CB 1.030 41.925 40.800 0.159 0.000 1.039 134 D HN 0.398 nan 8.370 nan 0.000 0.516 135 L N 2.977 124.305 121.223 0.174 0.000 2.408 135 L HA 0.027 4.364 4.340 -0.005 0.000 0.215 135 L C 2.296 179.264 176.870 0.163 0.000 1.081 135 L CA 0.348 55.305 54.840 0.195 0.000 0.840 135 L CB 0.244 42.399 42.059 0.160 0.000 1.002 135 L HN 0.324 nan 8.230 nan 0.000 0.468 136 K N -1.582 118.897 120.400 0.131 0.000 2.228 136 K HA -0.083 4.234 4.320 -0.005 0.000 0.202 136 K C 1.708 178.373 176.600 0.107 0.000 1.051 136 K CA 1.266 57.614 56.287 0.102 0.000 0.960 136 K CB -0.308 32.238 32.500 0.078 0.000 0.743 136 K HN -0.116 nan 8.250 nan 0.000 0.458 137 T N -0.737 113.896 114.554 0.132 0.000 3.067 137 T HA 0.136 4.484 4.350 -0.005 0.000 0.261 137 T C 1.229 176.032 174.700 0.171 0.000 1.110 137 T CA 1.085 63.267 62.100 0.136 0.000 1.113 137 T CB -0.177 68.775 68.868 0.140 0.000 0.917 137 T HN 0.692 nan 8.240 nan 0.000 0.499 138 G N 0.006 108.920 108.800 0.190 0.000 2.279 138 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.223 138 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.223 138 G C 1.058 176.091 174.900 0.222 0.000 1.015 138 G CA 0.410 45.615 45.100 0.175 0.000 0.621 138 G HN 0.488 nan 8.290 nan 0.000 0.506 139 W N 0.378 121.735 121.300 0.096 0.000 2.290 139 W HA -0.000 4.657 4.660 -0.005 0.000 0.318 139 W C 0.587 177.169 176.519 0.106 0.000 1.248 139 W CA 1.557 58.968 57.345 0.110 0.000 1.263 139 W CB -0.099 29.437 29.460 0.127 0.000 1.147 139 W HN 0.217 nan 8.180 nan 0.000 0.494 140 F N 0.206 120.231 119.950 0.126 0.000 2.508 140 F HA 0.342 4.866 4.527 -0.005 0.000 0.325 140 F C -0.232 175.561 175.800 -0.011 0.000 1.090 140 F CA -0.221 57.774 58.000 -0.009 0.000 0.945 140 F CB 1.870 40.913 39.000 0.071 0.000 1.156 140 F HN -0.513 nan 8.300 nan 0.000 0.463 141 T N 5.898 120.398 114.554 -0.089 0.000 2.881 141 T HA 0.477 4.824 4.350 -0.005 0.000 0.291 141 T C -1.741 172.957 174.700 -0.005 0.000 0.990 141 T CA -0.400 61.694 62.100 -0.011 0.000 0.976 141 T CB 1.166 69.963 68.868 -0.119 0.000 0.970 141 T HN 0.361 nan 8.240 nan 0.000 0.438 142 L N 5.308 126.567 121.223 0.059 0.000 2.319 142 L HA 0.584 4.921 4.340 -0.005 0.000 0.281 142 L C -1.325 175.410 176.870 -0.225 0.000 1.005 142 L CA -0.804 53.997 54.840 -0.065 0.000 0.828 142 L CB 0.992 43.011 42.059 -0.066 0.000 1.227 142 L HN 0.425 nan 8.230 nan 0.000 0.415 143 L N 5.497 126.583 121.223 -0.227 0.000 2.334 143 L HA 0.455 4.792 4.340 -0.005 0.000 0.277 143 L C -0.446 176.391 176.870 -0.055 0.000 1.075 143 L CA -0.250 54.563 54.840 -0.045 0.000 0.804 143 L CB 0.830 42.947 42.059 0.095 0.000 1.174 143 L HN 0.461 nan 8.230 nan 0.000 0.438 144 Y N 0.649 121.154 120.300 0.340 0.000 2.587 144 Y HA 0.680 5.228 4.550 -0.005 0.000 0.337 144 Y C 0.223 176.299 175.900 0.293 0.000 1.065 144 Y CA -0.761 57.502 58.100 0.272 0.000 1.126 144 Y CB 1.906 40.484 38.460 0.197 0.000 1.279 144 Y HN 0.558 nan 8.280 nan 0.000 0.489 145 E N 0.940 121.263 120.200 0.205 0.000 2.390 145 E HA 0.528 4.875 4.350 -0.005 0.000 0.280 145 E C -2.171 174.366 176.600 -0.106 0.000 0.992 145 E CA -0.590 55.831 56.400 0.036 0.000 0.790 145 E CB 1.940 31.540 29.700 -0.166 0.000 1.248 145 E HN 0.448 nan 8.360 nan 0.000 0.447 146 I N 3.558 124.087 120.570 -0.069 0.000 2.534 146 I HA 0.394 4.561 4.170 -0.005 0.000 0.288 146 I C -0.420 175.625 176.117 -0.120 0.000 1.077 146 I CA -0.478 60.750 61.300 -0.120 0.000 1.051 146 I CB 1.619 39.485 38.000 -0.223 0.000 1.234 146 I HN 0.644 nan 8.210 nan 0.000 0.425 147 R N 6.295 126.640 120.500 -0.258 0.000 2.854 147 R HA 0.966 5.303 4.340 -0.005 0.000 0.271 147 R C -1.749 174.470 176.300 -0.135 0.000 0.996 147 R CA -0.780 55.093 56.100 -0.379 0.000 0.961 147 R CB 2.481 32.239 30.300 -0.905 0.000 1.182 147 R HN 0.345 nan 8.270 nan 0.000 0.479 148 L N -1.842 119.473 121.223 0.152 0.000 2.724 148 L HA 0.661 4.998 4.340 -0.005 0.000 0.258 148 L C -1.735 175.220 176.870 0.141 0.000 0.967 148 L CA -0.834 54.119 54.840 0.189 0.000 0.891 148 L CB 2.074 44.129 42.059 -0.007 0.000 1.456 148 L HN 0.910 nan 8.230 nan 0.000 0.416 149 K N 2.125 122.526 120.400 0.002 0.000 2.570 149 K HA 0.639 4.957 4.320 -0.005 0.000 0.256 149 K C -2.889 173.621 176.600 -0.150 0.000 0.939 149 K CA -1.370 54.763 56.287 -0.258 0.000 0.833 149 K CB 2.638 34.478 32.500 -1.101 0.000 1.318 149 K HN 0.646 nan 8.250 nan 0.000 0.433 150 P HA -0.041 nan 4.420 nan 0.000 0.271 150 P C -0.160 176.957 177.300 -0.305 0.000 1.238 150 P CA 0.215 63.068 63.100 -0.412 0.000 0.794 150 P CB 0.705 32.188 31.700 -0.362 0.000 0.959 151 E N 0.003 120.066 120.200 -0.228 0.000 2.285 151 E HA -0.091 4.256 4.350 -0.005 0.000 0.194 151 E C 0.830 177.338 176.600 -0.154 0.000 0.997 151 E CA 0.828 57.139 56.400 -0.148 0.000 0.845 151 E CB 0.074 29.745 29.700 -0.049 0.000 0.782 151 E HN 0.375 nan 8.360 nan 0.000 0.491 152 K N -0.031 120.275 120.400 -0.156 0.000 2.514 152 K HA 0.273 4.590 4.320 -0.005 0.000 0.207 152 K C -0.539 175.966 176.600 -0.158 0.000 1.035 152 K CA -0.369 55.836 56.287 -0.137 0.000 1.113 152 K CB 1.438 33.882 32.500 -0.093 0.000 0.846 152 K HN -0.042 nan 8.250 nan 0.000 0.491 153 A N 0.798 123.486 122.820 -0.219 0.000 2.488 153 A HA 0.371 4.689 4.320 -0.005 0.000 0.249 153 A C 1.423 178.875 177.584 -0.219 0.000 1.083 153 A CA 0.332 52.241 52.037 -0.214 0.000 0.768 153 A CB 0.426 19.273 19.000 -0.256 0.000 1.017 153 A HN 0.387 nan 8.150 nan 0.000 0.496 154 A N 2.677 125.413 122.820 -0.139 0.000 1.865 154 A HA -0.053 4.265 4.320 -0.005 0.000 0.217 154 A C 0.906 178.421 177.584 -0.114 0.000 1.191 154 A CA 1.725 53.702 52.037 -0.101 0.000 0.623 154 A CB -0.368 18.599 19.000 -0.055 0.000 0.826 154 A HN 0.860 nan 8.150 nan 0.000 0.444 155 E N -2.872 117.262 120.200 -0.110 0.000 2.263 155 E HA 0.436 4.783 4.350 -0.005 0.000 0.264 155 E C -1.405 175.131 176.600 -0.106 0.000 0.923 155 E CA -0.854 55.520 56.400 -0.043 0.000 0.802 155 E CB 1.070 30.778 29.700 0.012 0.000 1.228 155 E HN 0.515 nan 8.360 nan 0.000 0.417 156 W N 0.765 122.006 121.300 -0.098 0.000 2.390 156 W HA 0.305 4.962 4.660 -0.004 0.000 0.362 156 W C 0.230 176.670 176.519 -0.131 0.000 1.206 156 W CA -0.269 56.990 57.345 -0.144 0.000 1.355 156 W CB 0.801 30.119 29.460 -0.235 0.000 1.278 156 W HN 0.295 nan 8.180 nan 0.000 0.653 157 E N 1.378 121.642 120.200 0.106 0.000 2.165 157 E HA 0.356 4.703 4.350 -0.005 0.000 0.266 157 E C -1.308 175.155 176.600 -0.228 0.000 0.889 157 E CA -0.776 55.591 56.400 -0.055 0.000 0.756 157 E CB 1.314 30.962 29.700 -0.087 0.000 1.131 157 E HN 0.184 nan 8.360 nan 0.000 0.411 158 I N 2.913 123.362 120.570 -0.202 0.000 2.354 158 I HA 0.245 4.412 4.170 -0.005 0.000 0.292 158 I C -0.446 175.585 176.117 -0.143 0.000 0.989 158 I CA -0.350 60.839 61.300 -0.186 0.000 1.188 158 I CB 1.104 39.082 38.000 -0.036 0.000 1.342 158 I HN 0.392 nan 8.210 nan 0.000 0.457 159 H N 5.749 124.811 119.070 -0.014 0.000 2.708 159 H HA 0.319 4.872 4.556 -0.005 0.000 0.320 159 H C -0.929 174.322 175.328 -0.128 0.000 0.991 159 H CA -0.752 55.259 56.048 -0.062 0.000 1.243 159 H CB 1.405 31.060 29.762 -0.178 0.000 1.446 159 H HN 0.545 nan 8.280 nan 0.000 0.502 160 F N 2.665 122.631 119.950 0.026 0.000 2.538 160 F HA 0.277 4.801 4.527 -0.005 0.000 0.371 160 F C 0.430 176.242 175.800 0.020 0.000 1.087 160 F CA -0.280 57.744 58.000 0.039 0.000 1.250 160 F CB 0.558 39.628 39.000 0.118 0.000 1.110 160 F HN 0.633 nan 8.300 nan 0.000 0.570 161 A N 5.192 127.721 122.820 -0.485 0.000 2.571 161 A HA 0.514 4.831 4.320 -0.005 0.000 0.274 161 A C 1.031 178.432 177.584 -0.305 0.000 1.196 161 A CA 0.263 52.130 52.037 -0.283 0.000 0.957 161 A CB -0.808 18.193 19.000 0.002 0.000 1.150 161 A HN 1.452 nan 8.150 nan 0.000 0.539 162 G N 0.656 108.860 108.800 -0.993 0.000 2.596 162 G HA2 -0.378 3.579 3.960 -0.005 0.000 0.295 162 G HA3 -0.378 3.579 3.960 -0.005 0.000 0.295 162 G C 0.494 175.444 174.900 0.083 0.000 1.240 162 G CA 0.755 45.603 45.100 -0.421 0.000 0.985 162 G HN 0.527 nan 8.290 nan 0.000 0.555 163 Q N 0.585 120.463 119.800 0.129 0.000 2.246 163 Q HA 0.218 4.555 4.340 -0.005 0.000 0.202 163 Q C 1.060 177.234 176.000 0.289 0.000 0.883 163 Q CA 0.025 55.974 55.803 0.244 0.000 0.952 163 Q CB 0.378 29.205 28.738 0.148 0.000 1.078 163 Q HN 0.556 nan 8.270 nan 0.000 0.493 164 Q N 0.045 119.985 119.800 0.232 0.000 2.299 164 Q HA 0.089 4.426 4.340 -0.005 0.000 0.246 164 Q C 0.625 176.560 176.000 -0.109 0.000 0.935 164 Q CA 0.189 56.038 55.803 0.076 0.000 0.887 164 Q CB 1.251 30.019 28.738 0.050 0.000 1.223 164 Q HN 0.000 nan 8.270 nan 0.000 0.439 165 T N 1.008 115.290 114.554 -0.453 0.000 3.186 165 T HA 0.112 4.460 4.350 -0.005 0.000 0.257 165 T C -0.592 173.188 174.700 -1.534 0.000 1.029 165 T CA -0.062 61.366 62.100 -1.120 0.000 0.916 165 T CB 0.045 68.559 68.868 -0.590 0.000 1.041 165 T HN 0.691 nan 8.240 nan 0.000 0.562 166 E N -0.621 118.918 120.200 -1.102 0.000 2.423 166 E HA 0.646 4.994 4.350 -0.005 0.000 0.280 166 E C -1.536 174.956 176.600 -0.179 0.000 1.030 166 E CA -1.156 54.779 56.400 -0.774 0.000 0.812 166 E CB 1.211 30.679 29.700 -0.386 0.000 1.313 166 E HN 0.113 nan 8.360 nan 0.000 0.456 167 F N 0.114 119.984 119.950 -0.133 0.000 2.807 167 F HA 0.533 5.057 4.527 -0.004 0.000 0.316 167 F C -2.093 173.773 175.800 0.109 0.000 1.162 167 F CA -0.530 57.507 58.000 0.062 0.000 0.910 167 F CB 1.807 40.952 39.000 0.242 0.000 1.314 167 F HN 0.701 nan 8.300 nan 0.000 0.454 168 K N 2.968 123.055 120.400 -0.523 0.000 2.535 168 K HA 0.761 5.078 4.320 -0.005 0.000 0.251 168 K C -2.206 174.248 176.600 -0.242 0.000 0.942 168 K CA -0.745 55.393 56.287 -0.247 0.000 0.798 168 K CB 2.425 34.645 32.500 -0.466 0.000 1.267 168 K HN 0.400 nan 8.250 nan 0.000 0.434 169 I N 2.195 122.795 120.570 0.051 0.000 2.797 169 I HA 0.419 4.586 4.170 -0.005 0.000 0.307 169 I C -0.972 175.185 176.117 0.067 0.000 1.033 169 I CA -1.113 60.226 61.300 0.066 0.000 1.071 169 I CB 1.672 39.781 38.000 0.181 0.000 1.255 169 I HN 0.473 nan 8.210 nan 0.000 0.445 170 L N 2.890 124.137 121.223 0.040 0.000 2.342 170 L HA 0.517 4.854 4.340 -0.005 0.000 0.276 170 L C 0.222 177.127 176.870 0.058 0.000 0.997 170 L CA -0.347 54.526 54.840 0.056 0.000 0.838 170 L CB 0.388 42.470 42.059 0.038 0.000 1.224 170 L HN 0.554 nan 8.230 nan 0.000 0.416 175 G N 0.940 109.761 108.800 0.036 0.000 4.566 175 G HA2 0.540 4.497 3.960 -0.005 0.000 0.307 175 G HA3 0.540 4.497 3.960 -0.005 0.000 0.307 175 G C -0.775 174.127 174.900 0.003 0.000 1.383 175 G CA 0.172 45.290 45.100 0.030 0.000 0.910 175 G HN 0.324 nan 8.290 nan 0.000 0.538 176 Q N 0.472 120.270 119.800 -0.004 0.000 2.456 176 Q HA 0.584 4.921 4.340 -0.005 0.000 0.283 176 Q C -0.969 174.943 176.000 -0.146 0.000 1.084 176 Q CA -0.804 54.923 55.803 -0.127 0.000 0.801 176 Q CB 1.915 30.497 28.738 -0.261 0.000 1.434 176 Q HN 0.144 nan 8.270 nan 0.000 0.419 177 K N 2.182 122.468 120.400 -0.190 0.000 2.234 177 K HA 0.364 4.681 4.320 -0.005 0.000 0.277 177 K C -1.415 175.076 176.600 -0.183 0.000 1.038 177 K CA -0.281 55.971 56.287 -0.058 0.000 0.888 177 K CB 0.525 33.059 32.500 0.057 0.000 1.091 177 K HN 0.623 nan 8.250 nan 0.000 0.467 178 Y N 3.992 124.311 120.300 0.033 0.000 2.335 178 Y HA 0.269 4.817 4.550 -0.005 0.000 0.338 178 Y C -0.425 175.300 175.900 -0.292 0.000 0.977 178 Y CA -1.068 56.981 58.100 -0.085 0.000 1.114 178 Y CB 1.189 39.627 38.460 -0.038 0.000 1.182 178 Y HN 0.361 nan 8.280 nan 0.000 0.463 179 L N 4.853 125.877 121.223 -0.331 0.000 2.361 179 L HA 0.347 4.684 4.340 -0.005 0.000 0.278 179 L C -0.227 176.530 176.870 -0.188 0.000 1.113 179 L CA -0.012 54.439 54.840 -0.649 0.000 0.849 179 L CB 0.323 42.097 42.059 -0.474 0.000 1.155 179 L HN 0.378 nan 8.230 nan 0.000 0.452 180 V N 4.385 124.184 119.914 -0.192 0.000 2.604 180 V HA 0.516 4.634 4.120 -0.005 0.000 0.305 180 V C -0.535 175.504 176.094 -0.093 0.000 1.043 180 V CA -0.323 61.940 62.300 -0.062 0.000 0.888 180 V CB 2.107 33.916 31.823 -0.023 0.000 0.995 180 V HN 0.844 nan 8.190 nan 0.000 0.429 181 Q N 3.304 123.007 119.800 -0.161 0.000 2.394 181 Q HA 0.696 5.034 4.340 -0.005 0.000 0.273 181 Q C -1.627 174.337 176.000 -0.060 0.000 1.089 181 Q CA -0.659 55.045 55.803 -0.166 0.000 0.812 181 Q CB 3.060 31.572 28.738 -0.378 0.000 1.353 181 Q HN 0.549 nan 8.270 nan 0.000 0.438 182 V N 2.532 122.459 119.914 0.022 0.000 2.656 182 V HA 0.659 4.776 4.120 -0.005 0.000 0.307 182 V C -0.960 175.112 176.094 -0.037 0.000 1.051 182 V CA -0.456 61.799 62.300 -0.075 0.000 0.893 182 V CB 1.723 33.206 31.823 -0.567 0.000 0.999 182 V HN 0.802 nan 8.190 nan 0.000 0.426 183 R N 5.155 125.502 120.500 -0.255 0.000 2.939 183 R HA 0.919 5.256 4.340 -0.005 0.000 0.254 183 R C -1.056 175.216 176.300 -0.047 0.000 1.123 183 R CA -0.433 55.434 56.100 -0.389 0.000 1.020 183 R CB 1.636 31.239 30.300 -1.162 0.000 1.206 183 R HN 0.854 nan 8.270 nan 0.000 0.491 184 C N -0.420 118.955 119.300 0.124 0.000 2.888 184 C HA 0.773 5.230 4.460 -0.005 0.000 0.308 184 C C -0.913 174.134 174.990 0.096 0.000 1.213 184 C CA -0.974 58.145 59.018 0.168 0.000 1.461 184 C CB 1.687 29.349 27.740 -0.130 0.000 1.934 184 C HN 1.099 nan 8.230 nan 0.000 0.474 185 K N 1.193 121.410 120.400 -0.304 0.000 2.395 185 K HA 0.959 5.276 4.320 -0.005 0.000 0.245 185 K C -3.234 173.154 176.600 -0.354 0.000 1.017 185 K CA -1.471 54.499 56.287 -0.528 0.000 0.852 185 K CB 1.873 33.596 32.500 -1.295 0.000 1.311 185 K HN 0.430 nan 8.250 nan 0.000 0.452 186 P HA 0.109 nan 4.420 nan 0.000 0.281 186 P C -0.501 176.543 177.300 -0.426 0.000 1.264 186 P CA -0.357 62.578 63.100 -0.275 0.000 0.824 186 P CB 0.611 32.110 31.700 -0.335 0.000 1.092 187 D N -0.638 119.485 120.400 -0.462 0.000 2.157 187 D HA -0.231 4.406 4.640 -0.005 0.000 0.191 187 D C 0.083 175.853 176.300 -0.882 0.000 1.004 187 D CA 2.106 55.727 54.000 -0.632 0.000 0.854 187 D CB -1.047 39.366 40.800 -0.646 0.000 0.936 187 D HN 0.496 nan 8.370 nan 0.000 0.446 188 H N -0.591 118.304 119.070 -0.291 0.000 2.823 188 H HA 0.671 5.224 4.556 -0.005 0.000 0.332 188 H C 0.724 175.872 175.328 -0.300 0.000 0.980 188 H CA -0.337 55.548 56.048 -0.273 0.000 1.286 188 H CB 1.690 31.344 29.762 -0.181 0.000 1.541 188 H HN 0.425 nan 8.280 nan 0.000 0.521 189 G N 1.679 110.289 108.800 -0.317 0.000 2.373 189 G HA2 0.040 3.997 3.960 -0.005 0.000 0.250 189 G HA3 0.040 3.997 3.960 -0.005 0.000 0.250 189 G C -2.137 172.384 174.900 -0.632 0.000 1.304 189 G CA -0.959 43.903 45.100 -0.396 0.000 0.948 189 G HN 0.357 nan 8.290 nan 0.000 0.474 190 Y N -0.286 119.921 120.300 -0.156 0.000 2.360 190 Y HA 0.563 5.110 4.550 -0.004 0.000 0.337 190 Y C 0.296 176.091 175.900 -0.175 0.000 1.039 190 Y CA -0.482 57.532 58.100 -0.142 0.000 1.109 190 Y CB 1.226 39.665 38.460 -0.035 0.000 1.201 190 Y HN 0.574 nan 8.280 nan 0.000 0.458 191 W N 2.965 124.258 121.300 -0.012 0.000 2.343 191 W HA 0.104 4.761 4.660 -0.005 0.000 0.337 191 W C 0.839 177.289 176.519 -0.116 0.000 1.320 191 W CA -0.012 57.253 57.345 -0.134 0.000 1.290 191 W CB 0.462 29.782 29.460 -0.233 0.000 1.206 191 W HN 0.601 nan 8.180 nan 0.000 0.565 192 S N 3.132 118.921 115.700 0.149 0.000 2.587 192 S HA 0.534 5.001 4.470 -0.005 0.000 0.260 192 S C 0.308 174.855 174.600 -0.089 0.000 1.353 192 S CA -0.608 57.608 58.200 0.027 0.000 0.995 192 S CB 0.783 63.984 63.200 0.003 0.000 0.912 192 S HN 0.689 nan 8.310 nan 0.000 0.568 193 A N 0.575 123.343 122.820 -0.086 0.000 2.386 193 A HA 0.403 4.720 4.320 -0.005 0.000 0.248 193 A C -0.078 177.410 177.584 -0.160 0.000 1.082 193 A CA -0.744 51.218 52.037 -0.124 0.000 0.789 193 A CB -0.415 18.566 19.000 -0.032 0.000 1.025 193 A HN 0.813 nan 8.150 nan 0.000 0.490 194 W N 1.256 122.478 121.300 -0.130 0.000 2.187 194 W HA 0.293 4.950 4.660 -0.005 0.000 0.348 194 W C 1.212 177.657 176.519 -0.124 0.000 1.282 194 W CA 0.655 57.889 57.345 -0.184 0.000 1.271 194 W CB 0.487 29.782 29.460 -0.274 0.000 1.170 194 W HN 0.850 nan 8.180 nan 0.000 0.583 195 S N 2.871 118.662 115.700 0.152 0.000 2.655 195 S HA 0.451 4.919 4.470 -0.005 0.000 0.265 195 S C -2.191 172.452 174.600 0.071 0.000 1.240 195 S CA -1.471 56.776 58.200 0.077 0.000 0.986 195 S CB 0.408 63.635 63.200 0.045 0.000 0.985 195 S HN 0.252 nan 8.310 nan 0.000 0.562 196 P HA 0.254 nan 4.420 nan 0.000 0.269 196 P C -0.424 176.908 177.300 0.053 0.000 1.209 196 P CA -0.173 62.963 63.100 0.059 0.000 0.776 196 P CB 0.138 31.877 31.700 0.064 0.000 0.876 197 A N 3.165 126.020 122.820 0.058 0.000 2.483 197 A HA 0.377 4.695 4.320 -0.005 0.000 0.238 197 A C 0.435 178.060 177.584 0.068 0.000 1.070 197 A CA 0.453 52.502 52.037 0.021 0.000 0.770 197 A CB -0.550 18.459 19.000 0.015 0.000 1.008 197 A HN 0.555 nan 8.150 nan 0.000 0.497 198 T N 1.132 115.683 114.554 -0.005 0.000 2.932 198 T HA 0.642 4.989 4.350 -0.005 0.000 0.289 198 T C -0.905 173.767 174.700 -0.047 0.000 1.039 198 T CA 0.036 62.183 62.100 0.077 0.000 1.024 198 T CB 0.773 69.683 68.868 0.071 0.000 1.090 198 T HN 0.362 nan 8.240 nan 0.000 0.496 199 F N 1.377 121.372 119.950 0.075 0.000 2.520 199 F HA 0.754 5.278 4.527 -0.005 0.000 0.322 199 F C -0.369 175.485 175.800 0.089 0.000 1.103 199 F CA -0.928 57.120 58.000 0.080 0.000 0.926 199 F CB 1.663 40.695 39.000 0.054 0.000 1.154 199 F HN 0.327 nan 8.300 nan 0.000 0.453 200 I N 3.151 123.878 120.570 0.261 0.000 2.610 200 I HA 0.288 4.456 4.170 -0.005 0.000 0.289 200 I C -1.386 174.864 176.117 0.222 0.000 1.163 200 I CA -0.267 61.163 61.300 0.217 0.000 1.044 200 I CB 1.515 39.622 38.000 0.178 0.000 1.251 200 I HN 0.379 nan 8.210 nan 0.000 0.424 201 Q N 7.033 126.936 119.800 0.172 0.000 2.274 201 Q HA 0.480 4.817 4.340 -0.005 0.000 0.256 201 Q C -1.031 175.048 176.000 0.131 0.000 0.927 201 Q CA -0.604 55.279 55.803 0.134 0.000 0.939 201 Q CB 1.327 30.120 28.738 0.090 0.000 1.201 201 Q HN 0.647 nan 8.270 nan 0.000 0.426 202 I N 3.219 123.875 120.570 0.143 0.000 2.304 202 I HA 0.445 4.612 4.170 -0.005 0.000 0.291 202 I C -2.091 174.073 176.117 0.078 0.000 1.018 202 I CA -2.001 59.373 61.300 0.124 0.000 1.260 202 I CB 0.884 38.985 38.000 0.167 0.000 1.390 202 I HN 0.314 nan 8.210 nan 0.000 0.475 203 P HA 0.129 nan 4.420 nan 0.000 0.291 203 P C -0.274 177.045 177.300 0.033 0.000 1.287 203 P CA -0.222 62.900 63.100 0.037 0.000 0.767 203 P CB 0.444 32.161 31.700 0.028 0.000 1.290 204 S N 0.000 115.713 115.700 0.022 0.000 2.498 204 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 204 S CA 0.000 58.211 58.200 0.018 0.000 1.107 204 S CB 0.000 63.208 63.200 0.014 0.000 0.593 204 S HN 0.000 nan 8.310 nan 0.000 0.517