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 2a8p_1_B DATA FIRST_RESID 17 DATA SEQUENCE RPRNISREES LQLEGYKHAC HALLHAPSQA KLFDRVPIRR VLLMMMRFDG DATA SEQUENCE RLGFPGGFVD TRDISLEEGL KRELEEELGP ALATVEVTED DYRSSQVREH DATA SEQUENCE PQKCVTHFYI KELKLEEIER IEAEAVNAKD HGLEVMGLIR VPLYTLRDRV DATA SEQUENCE GGLPAFLXNN FIGNSKSQLL YALRSLKLLR EDQIQEVLKA SHRL 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.298 176.300 -0.003 0.000 0.893 17 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 17 R CB 0.000 30.302 30.300 0.003 0.000 0.687 18 P HA 0.565 nan 4.420 nan 0.000 0.271 18 P C -0.376 176.910 177.300 -0.024 0.000 1.216 18 P CA 0.596 63.685 63.100 -0.018 0.000 0.771 18 P CB 0.212 31.893 31.700 -0.031 0.000 0.864 19 R N 1.515 122.000 120.500 -0.024 0.000 2.750 19 R HA 0.473 4.813 4.340 0.000 0.000 0.281 19 R C -0.758 175.520 176.300 -0.037 0.000 0.972 19 R CA -0.749 55.335 56.100 -0.026 0.000 0.912 19 R CB 1.139 31.429 30.300 -0.016 0.000 1.187 19 R HN 0.362 nan 8.270 nan 0.000 0.464 20 N N 1.698 120.377 118.700 -0.035 0.000 2.416 20 N HA 0.237 4.978 4.740 0.000 0.000 0.246 20 N C -0.458 175.037 175.510 -0.025 0.000 1.260 20 N CA 0.088 53.117 53.050 -0.036 0.000 0.897 20 N CB 0.554 39.023 38.487 -0.029 0.000 1.110 20 N HN 0.657 nan 8.380 nan 0.000 0.439 21 I N -0.913 119.649 120.570 -0.013 0.000 2.785 21 I HA 0.196 4.366 4.170 0.000 0.000 0.293 21 I C -0.553 175.589 176.117 0.042 0.000 1.446 21 I CA -0.586 60.714 61.300 -0.001 0.000 1.028 21 I CB 1.420 39.401 38.000 -0.030 0.000 1.349 21 I HN 0.641 nan 8.210 nan 0.000 0.438 22 S N 6.385 122.112 115.700 0.044 0.000 2.579 22 S HA 0.263 4.734 4.470 0.000 0.000 0.275 22 S C 1.198 175.852 174.600 0.090 0.000 1.345 22 S CA 0.005 58.250 58.200 0.076 0.000 1.031 22 S CB 1.510 64.736 63.200 0.044 0.000 0.892 22 S HN 0.918 nan 8.310 nan 0.000 0.529 23 R N 1.170 121.730 120.500 0.098 0.000 2.097 23 R HA -0.193 4.147 4.340 0.000 0.000 0.236 23 R C 2.252 178.530 176.300 -0.036 0.000 1.135 23 R CA 2.139 58.222 56.100 -0.027 0.000 0.934 23 R CB -0.682 29.360 30.300 -0.431 0.000 0.846 23 R HN 0.950 nan 8.270 nan 0.000 0.431 24 E N -0.458 119.710 120.200 -0.054 0.000 2.058 24 E HA -0.259 4.091 4.350 0.000 0.000 0.194 24 E C 2.167 178.758 176.600 -0.015 0.000 0.997 24 E CA 1.954 58.327 56.400 -0.045 0.000 0.801 24 E CB -0.020 29.657 29.700 -0.038 0.000 0.746 24 E HN 0.609 nan 8.360 nan 0.000 0.450 25 E N 0.398 120.597 120.200 -0.002 0.000 2.077 25 E HA -0.212 4.138 4.350 0.000 0.000 0.193 25 E C 1.907 178.507 176.600 -0.001 0.000 0.989 25 E CA 1.745 58.144 56.400 -0.003 0.000 0.800 25 E CB -1.087 28.609 29.700 -0.005 0.000 0.746 25 E HN 0.465 nan 8.360 nan 0.000 0.452 26 S N 0.197 115.911 115.700 0.024 0.000 2.383 26 S HA -0.019 4.451 4.470 0.000 0.000 0.227 26 S C 2.167 176.851 174.600 0.140 0.000 1.026 26 S CA 1.188 59.419 58.200 0.051 0.000 0.981 26 S CB -0.351 62.924 63.200 0.124 0.000 0.818 26 S HN 0.467 nan 8.310 nan 0.000 0.472 27 L N 0.607 121.889 121.223 0.098 0.000 2.456 27 L HA -0.018 4.322 4.340 0.000 0.000 0.224 27 L C 2.723 179.614 176.870 0.035 0.000 1.148 27 L CA 0.968 55.832 54.840 0.039 0.000 0.825 27 L CB -0.369 41.661 42.059 -0.049 0.000 0.937 27 L HN 0.465 nan 8.230 nan 0.000 0.450 28 Q N -0.734 119.086 119.800 0.033 0.000 2.354 28 Q HA 0.103 4.443 4.340 0.000 0.000 0.203 28 Q C 0.615 176.646 176.000 0.052 0.000 0.933 28 Q CA 0.011 55.832 55.803 0.029 0.000 0.901 28 Q CB 0.333 29.078 28.738 0.013 0.000 1.007 28 Q HN 0.439 nan 8.270 nan 0.000 0.495 29 L N 0.920 122.173 121.223 0.051 0.000 2.473 29 L HA 0.061 4.401 4.340 0.000 0.000 0.265 29 L C 0.161 177.148 176.870 0.196 0.000 1.243 29 L CA 0.145 55.030 54.840 0.075 0.000 0.822 29 L CB 0.202 42.172 42.059 -0.149 0.000 1.101 29 L HN 0.017 nan 8.230 nan 0.000 0.507 30 E N -0.742 119.622 120.200 0.272 0.000 2.256 30 E HA 0.451 4.802 4.350 0.000 0.000 0.267 30 E C 0.189 176.922 176.600 0.221 0.000 0.892 30 E CA 0.226 56.756 56.400 0.217 0.000 0.775 30 E CB 1.830 31.603 29.700 0.122 0.000 1.207 30 E HN 0.646 nan 8.360 nan 0.000 0.420 31 G N 1.974 110.851 108.800 0.129 0.000 2.283 31 G HA2 -0.307 3.653 3.960 0.000 0.000 0.280 31 G HA3 -0.307 3.653 3.960 0.000 0.000 0.280 31 G C -0.595 174.259 174.900 -0.077 0.000 1.029 31 G CA 0.545 45.655 45.100 0.017 0.000 0.840 31 G HN 0.341 nan 8.290 nan 0.000 0.505 32 Y N -0.464 119.847 120.300 0.019 0.000 2.342 32 Y HA 0.519 5.069 4.550 0.000 0.000 0.334 32 Y C 0.784 176.652 175.900 -0.053 0.000 1.067 32 Y CA -0.639 57.430 58.100 -0.053 0.000 1.128 32 Y CB 1.366 39.759 38.460 -0.112 0.000 1.200 32 Y HN 0.112 nan 8.280 nan 0.000 0.464 33 K N 3.526 123.937 120.400 0.018 0.000 2.234 33 K HA 0.229 4.549 4.320 0.000 0.000 0.282 33 K C -1.007 175.605 176.600 0.020 0.000 1.039 33 K CA -0.331 55.955 56.287 -0.001 0.000 0.928 33 K CB 0.400 32.801 32.500 -0.166 0.000 1.039 33 K HN 0.707 nan 8.250 nan 0.000 0.470 34 H N 1.153 120.354 119.070 0.219 0.000 2.529 34 H HA 0.559 5.116 4.556 0.000 0.000 0.348 34 H C -0.874 174.731 175.328 0.462 0.000 1.152 34 H CA -0.811 55.426 56.048 0.315 0.000 1.202 34 H CB 2.078 32.042 29.762 0.336 0.000 1.562 34 H HN 0.687 nan 8.280 nan 0.000 0.515 35 A N 1.791 124.910 122.820 0.499 0.000 2.435 35 A HA 0.543 4.864 4.320 0.000 0.000 0.304 35 A C -0.900 176.856 177.584 0.287 0.000 1.064 35 A CA -0.485 51.748 52.037 0.327 0.000 0.727 35 A CB 1.112 20.242 19.000 0.217 0.000 1.284 35 A HN 0.721 nan 8.150 nan 0.000 0.415 36 C N 2.363 121.688 119.300 0.042 0.000 2.408 36 C HA 0.810 5.270 4.460 0.000 0.000 0.321 36 C C -0.486 174.351 174.990 -0.255 0.000 1.245 36 C CA -0.442 58.641 59.018 0.107 0.000 1.523 36 C CB 0.261 28.051 27.740 0.083 0.000 2.178 36 C HN 0.852 nan 8.230 nan 0.000 0.488 37 H N 0.932 120.193 119.070 0.319 0.000 2.768 37 H HA 0.712 5.268 4.556 0.001 0.000 0.371 37 H C -0.512 174.956 175.328 0.233 0.000 1.151 37 H CA -0.249 55.973 56.048 0.291 0.000 1.165 37 H CB 2.144 32.133 29.762 0.379 0.000 1.722 37 H HN 0.768 nan 8.280 nan 0.000 0.543 38 A N 2.497 125.467 122.820 0.250 0.000 2.355 38 A HA 0.440 4.760 4.320 0.000 0.000 0.317 38 A C -1.097 176.511 177.584 0.040 0.000 1.094 38 A CA -0.685 51.362 52.037 0.017 0.000 0.764 38 A CB 1.395 20.402 19.000 0.012 0.000 1.230 38 A HN 0.438 nan 8.150 nan 0.000 0.448 39 L N 3.480 124.565 121.223 -0.230 0.000 2.257 39 L HA 0.563 4.903 4.340 0.000 0.000 0.290 39 L C -0.930 176.019 176.870 0.132 0.000 1.044 39 L CA -0.033 54.822 54.840 0.025 0.000 0.810 39 L CB 0.207 42.216 42.059 -0.084 0.000 1.193 39 L HN 0.591 nan 8.230 nan 0.000 0.425 40 L N 6.159 127.509 121.223 0.212 0.000 2.325 40 L HA 0.588 4.929 4.340 0.000 0.000 0.279 40 L C -0.524 176.500 176.870 0.258 0.000 1.054 40 L CA -0.671 54.279 54.840 0.185 0.000 0.804 40 L CB 1.106 43.236 42.059 0.118 0.000 1.200 40 L HN 0.838 nan 8.230 nan 0.000 0.436 41 H N 1.131 120.231 119.070 0.051 0.000 3.037 41 H HA 0.895 5.452 4.556 0.000 0.000 0.355 41 H C -1.514 173.832 175.328 0.030 0.000 1.263 41 H CA -0.990 55.087 56.048 0.049 0.000 1.129 41 H CB 1.861 31.655 29.762 0.054 0.000 1.861 41 H HN 0.711 nan 8.280 nan 0.000 0.546 42 A N 1.831 124.660 122.820 0.015 0.000 2.566 42 A HA 0.547 4.867 4.320 0.000 0.000 0.297 42 A C -3.162 174.440 177.584 0.031 0.000 1.059 42 A CA -1.751 50.258 52.037 -0.046 0.000 0.691 42 A CB 1.415 20.391 19.000 -0.039 0.000 1.282 42 A HN 0.595 nan 8.150 nan 0.000 0.401 43 P HA 0.323 nan 4.420 nan 0.000 0.271 43 P C -0.223 177.089 177.300 0.020 0.000 1.218 43 P CA 0.170 63.291 63.100 0.034 0.000 0.780 43 P CB 1.477 33.190 31.700 0.022 0.000 0.901 44 S N 0.988 116.701 115.700 0.023 0.000 2.541 44 S HA 0.242 4.712 4.470 0.000 0.000 0.280 44 S C 0.353 174.958 174.600 0.007 0.000 1.112 44 S CA -0.565 57.642 58.200 0.012 0.000 0.925 44 S CB 1.100 64.308 63.200 0.013 0.000 1.067 44 S HN 0.243 nan 8.310 nan 0.000 0.479 45 Q N 1.716 121.516 119.800 -0.001 0.000 2.319 45 Q HA 0.337 4.677 4.340 0.000 0.000 0.202 45 Q C 0.638 176.630 176.000 -0.013 0.000 0.896 45 Q CA 0.058 55.859 55.803 -0.004 0.000 0.942 45 Q CB 0.281 29.016 28.738 -0.004 0.000 1.083 45 Q HN 0.704 nan 8.270 nan 0.000 0.510 46 A N 1.544 124.353 122.820 -0.018 0.000 2.462 46 A HA 0.287 4.608 4.320 0.000 0.000 0.243 46 A C -0.132 177.419 177.584 -0.055 0.000 1.076 46 A CA 0.070 52.086 52.037 -0.035 0.000 0.773 46 A CB 0.338 19.314 19.000 -0.039 0.000 1.010 46 A HN 0.056 nan 8.150 nan 0.000 0.493 47 K N 1.499 121.856 120.400 -0.072 0.000 2.358 47 K HA 0.398 4.718 4.320 0.000 0.000 0.260 47 K C -0.908 175.593 176.600 -0.165 0.000 0.956 47 K CA -0.676 55.548 56.287 -0.104 0.000 0.834 47 K CB 1.853 34.316 32.500 -0.061 0.000 1.102 47 K HN 0.593 nan 8.250 nan 0.000 0.431 48 L N 4.181 125.224 121.223 -0.299 0.000 2.453 48 L HA 0.127 4.467 4.340 0.000 0.000 0.272 48 L C -0.096 176.556 176.870 -0.364 0.000 1.182 48 L CA 0.822 55.361 54.840 -0.502 0.000 0.858 48 L CB -0.598 40.971 42.059 -0.817 0.000 1.120 48 L HN 0.803 nan 8.230 nan 0.000 0.474 49 F N 3.029 122.921 119.950 -0.097 0.000 3.100 49 F HA -0.348 4.179 4.527 0.001 0.000 0.284 49 F C 1.056 176.822 175.800 -0.057 0.000 0.875 49 F CA 0.671 58.631 58.000 -0.067 0.000 1.039 49 F CB -1.681 37.279 39.000 -0.067 0.000 1.111 49 F HN 0.756 nan 8.300 nan 0.000 0.575 50 D N -1.253 119.180 120.400 0.055 0.000 3.059 50 D HA -0.269 4.371 4.640 0.000 0.000 0.222 50 D C 1.469 177.781 176.300 0.020 0.000 1.185 50 D CA 1.603 55.616 54.000 0.023 0.000 0.904 50 D CB -0.730 40.089 40.800 0.033 0.000 1.122 50 D HN 0.762 nan 8.370 nan 0.000 0.410 51 R N -0.253 120.262 120.500 0.026 0.000 2.302 51 R HA 0.143 4.483 4.340 0.000 0.000 0.187 51 R C 0.261 176.549 176.300 -0.021 0.000 0.904 51 R CA 0.183 56.295 56.100 0.019 0.000 1.105 51 R CB 0.793 31.126 30.300 0.056 0.000 1.239 51 R HN -0.028 nan 8.270 nan 0.000 0.620 52 V N 5.420 125.290 119.914 -0.073 0.000 2.334 52 V HA 0.332 4.452 4.120 0.000 0.000 0.267 52 V C -2.330 173.648 176.094 -0.193 0.000 1.040 52 V CA -1.890 60.322 62.300 -0.147 0.000 0.866 52 V CB 1.073 32.729 31.823 -0.278 0.000 1.019 52 V HN 0.243 nan 8.190 nan 0.000 0.468 53 P HA 0.168 nan 4.420 nan 0.000 0.271 53 P C 0.999 178.282 177.300 -0.029 0.000 1.226 53 P CA -0.152 62.914 63.100 -0.057 0.000 0.765 53 P CB 1.018 32.711 31.700 -0.012 0.000 0.835 54 I N 3.113 123.664 120.570 -0.031 0.000 2.286 54 I HA -0.228 3.942 4.170 0.000 0.000 0.248 54 I C 1.988 178.157 176.117 0.086 0.000 1.115 54 I CA 1.294 62.626 61.300 0.054 0.000 1.392 54 I CB -1.070 36.941 38.000 0.017 0.000 1.065 54 I HN 0.631 nan 8.210 nan 0.000 0.418 55 R N -0.739 119.789 120.500 0.047 0.000 1.373 55 R HA -0.245 4.096 4.340 0.000 0.000 0.053 55 R C 0.991 177.320 176.300 0.049 0.000 0.951 55 R CA 1.946 58.074 56.100 0.046 0.000 1.972 55 R CB -0.989 29.343 30.300 0.055 0.000 0.285 55 R HN 0.311 nan 8.270 nan 0.000 0.723 56 R N 0.510 121.046 120.500 0.060 0.000 2.561 56 R HA 0.399 4.739 4.340 0.000 0.000 0.266 56 R C -1.638 174.704 176.300 0.071 0.000 1.091 56 R CA -0.450 55.695 56.100 0.074 0.000 0.927 56 R CB 2.255 32.613 30.300 0.096 0.000 1.240 56 R HN -0.012 nan 8.270 nan 0.000 0.449 57 V N 5.483 125.444 119.914 0.078 0.000 2.383 57 V HA 0.385 4.506 4.120 0.000 0.000 0.275 57 V C -0.516 175.645 176.094 0.112 0.000 1.036 57 V CA -0.557 61.784 62.300 0.068 0.000 0.889 57 V CB 1.156 33.009 31.823 0.050 0.000 0.985 57 V HN 0.495 nan 8.190 nan 0.000 0.459 58 L N 6.310 127.589 121.223 0.092 0.000 2.313 58 L HA 0.533 4.873 4.340 0.000 0.000 0.283 58 L C -0.230 176.718 176.870 0.130 0.000 1.013 58 L CA 0.002 54.932 54.840 0.149 0.000 0.816 58 L CB 1.615 43.761 42.059 0.145 0.000 1.236 58 L HN 0.431 nan 8.230 nan 0.000 0.419 59 L N 4.396 125.731 121.223 0.186 0.000 2.292 59 L HA 0.585 4.925 4.340 0.000 0.000 0.284 59 L C 0.013 177.002 176.870 0.199 0.000 1.065 59 L CA -0.034 54.901 54.840 0.159 0.000 0.806 59 L CB 1.110 43.260 42.059 0.151 0.000 1.175 59 L HN 0.643 nan 8.230 nan 0.000 0.431 60 M N 4.009 123.664 119.600 0.092 0.000 2.846 60 M HA 0.654 5.134 4.480 0.000 0.000 0.282 60 M C -0.743 175.570 176.300 0.021 0.000 1.266 60 M CA -0.762 54.536 55.300 -0.003 0.000 0.766 60 M CB 2.763 35.291 32.600 -0.119 0.000 1.739 60 M HN 0.580 nan 8.290 nan 0.000 0.442 61 M N 0.586 120.172 119.600 -0.022 0.000 2.569 61 M HA 0.660 5.141 4.480 0.000 0.000 0.279 61 M C -1.530 174.737 176.300 -0.055 0.000 1.253 61 M CA -0.934 54.366 55.300 0.000 0.000 0.867 61 M CB 2.452 35.080 32.600 0.046 0.000 1.727 61 M HN 0.627 nan 8.290 nan 0.000 0.467 62 M N 2.407 121.983 119.600 -0.041 0.000 2.146 62 M HA 0.489 4.970 4.480 0.000 0.000 0.357 62 M C -0.914 175.350 176.300 -0.060 0.000 1.261 62 M CA 0.368 55.618 55.300 -0.083 0.000 1.106 62 M CB 0.791 33.351 32.600 -0.067 0.000 1.612 62 M HN 0.755 nan 8.290 nan 0.000 0.470 63 R N 3.516 123.943 120.500 -0.122 0.000 2.549 63 R HA 0.363 4.704 4.340 0.000 0.000 0.267 63 R C 0.755 176.961 176.300 -0.156 0.000 1.045 63 R CA -0.311 55.712 56.100 -0.128 0.000 1.115 63 R CB 0.318 30.444 30.300 -0.290 0.000 1.121 63 R HN 0.847 nan 8.270 nan 0.000 0.543 64 F N 0.183 120.115 119.950 -0.030 0.000 2.287 64 F HA -0.161 4.367 4.527 0.001 0.000 0.301 64 F C 1.058 176.841 175.800 -0.030 0.000 1.069 64 F CA 0.993 58.975 58.000 -0.030 0.000 1.372 64 F CB -0.383 38.606 39.000 -0.018 0.000 1.056 64 F HN 0.498 nan 8.300 nan 0.000 0.523 65 D N -0.861 119.052 120.400 -0.811 0.000 2.328 65 D HA 0.234 4.875 4.640 0.000 0.000 0.221 65 D C 1.826 177.958 176.300 -0.279 0.000 1.072 65 D CA 0.362 54.052 54.000 -0.516 0.000 0.850 65 D CB -0.096 40.300 40.800 -0.673 0.000 0.922 65 D HN 0.483 nan 8.370 nan 0.000 0.516 66 G N 0.093 108.755 108.800 -0.230 0.000 2.175 66 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 66 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 66 G C 0.227 175.004 174.900 -0.206 0.000 0.982 66 G CA -0.124 44.875 45.100 -0.169 0.000 0.641 66 G HN 0.472 nan 8.290 nan 0.000 0.527 67 R N -0.513 119.834 120.500 -0.256 0.000 2.787 67 R HA 0.737 5.077 4.340 0.000 0.000 0.271 67 R C 0.116 176.228 176.300 -0.313 0.000 0.993 67 R CA -0.915 55.016 56.100 -0.282 0.000 0.993 67 R CB 1.351 31.503 30.300 -0.247 0.000 1.155 67 R HN 0.164 nan 8.270 nan 0.000 0.486 68 L N 0.752 121.712 121.223 -0.440 0.000 2.350 68 L HA 0.613 4.954 4.340 0.000 0.000 0.275 68 L C 0.686 177.364 176.870 -0.321 0.000 1.099 68 L CA -0.233 54.334 54.840 -0.455 0.000 0.808 68 L CB 1.441 43.016 42.059 -0.806 0.000 1.149 68 L HN 0.816 nan 8.230 nan 0.000 0.442 69 G N 1.234 109.889 108.800 -0.242 0.000 2.649 69 G HA2 0.557 4.517 3.960 0.000 0.000 0.290 69 G HA3 0.557 4.517 3.960 0.000 0.000 0.290 69 G C -1.687 173.090 174.900 -0.205 0.000 1.426 69 G CA -0.617 44.366 45.100 -0.195 0.000 0.794 69 G HN 0.226 nan 8.290 nan 0.000 0.483 70 F N 1.566 121.552 119.950 0.060 0.000 2.379 70 F HA 0.452 4.979 4.527 0.000 0.000 0.332 70 F C -1.368 174.582 175.800 0.250 0.000 1.096 70 F CA -1.684 56.427 58.000 0.186 0.000 1.105 70 F CB 1.820 41.009 39.000 0.315 0.000 1.189 70 F HN 0.115 nan 8.300 nan 0.000 0.515 71 P HA 0.337 nan 4.420 nan 0.000 0.269 71 P C 0.064 177.577 177.300 0.356 0.000 1.215 71 P CA 0.213 63.507 63.100 0.322 0.000 0.780 71 P CB 1.024 32.854 31.700 0.217 0.000 0.898 72 G N -0.425 108.488 108.800 0.188 0.000 2.302 72 G HA2 0.474 4.434 3.960 0.000 0.000 0.276 72 G HA3 0.474 4.434 3.960 0.000 0.000 0.276 72 G C -0.741 174.045 174.900 -0.189 0.000 1.316 72 G CA 0.169 45.221 45.100 -0.080 0.000 0.988 72 G HN 0.878 nan 8.290 nan 0.000 0.479 73 G N -2.038 106.512 108.800 -0.417 0.000 2.323 73 G HA2 0.580 4.540 3.960 0.000 0.000 0.291 73 G HA3 0.580 4.540 3.960 0.000 0.000 0.291 73 G C -1.119 173.620 174.900 -0.268 0.000 1.278 73 G CA -0.291 44.591 45.100 -0.364 0.000 0.860 73 G HN 1.059 nan 8.290 nan 0.000 0.504 74 F N -0.064 119.920 119.950 0.058 0.000 2.496 74 F HA 0.553 5.080 4.527 -0.000 0.000 0.344 74 F C 0.924 176.768 175.800 0.072 0.000 1.155 74 F CA -0.403 57.650 58.000 0.088 0.000 1.302 74 F CB 1.323 40.382 39.000 0.098 0.000 1.159 74 F HN 0.189 nan 8.300 nan 0.000 0.595 75 V N 1.530 121.645 119.914 0.334 0.000 2.709 75 V HA 0.246 4.366 4.120 0.000 0.000 0.308 75 V C -0.936 175.262 176.094 0.173 0.000 1.062 75 V CA -0.979 61.434 62.300 0.190 0.000 0.901 75 V CB 2.074 33.977 31.823 0.134 0.000 1.003 75 V HN 0.610 nan 8.190 nan 0.000 0.425 76 D N 2.616 123.078 120.400 0.102 0.000 2.467 76 D HA 0.182 4.822 4.640 0.000 0.000 0.220 76 D C 1.329 177.646 176.300 0.027 0.000 1.103 76 D CA 0.015 54.058 54.000 0.072 0.000 0.886 76 D CB 1.645 42.478 40.800 0.055 0.000 1.025 76 D HN 0.732 nan 8.370 nan 0.000 0.514 77 T N 1.170 115.722 114.554 -0.004 0.000 3.098 77 T HA -0.049 4.301 4.350 0.000 0.000 0.266 77 T C 1.553 176.229 174.700 -0.039 0.000 1.145 77 T CA 0.593 62.651 62.100 -0.069 0.000 1.092 77 T CB 0.045 68.795 68.868 -0.197 0.000 0.908 77 T HN 0.292 nan 8.240 nan 0.000 0.526 78 R N 0.518 121.013 120.500 -0.008 0.000 2.173 78 R HA 0.147 4.487 4.340 0.000 0.000 0.208 78 R C 2.027 178.324 176.300 -0.004 0.000 1.035 78 R CA 1.063 57.162 56.100 -0.003 0.000 1.004 78 R CB -0.096 30.210 30.300 0.011 0.000 0.917 78 R HN 0.442 nan 8.270 nan 0.000 0.462 79 D N 0.637 121.036 120.400 -0.000 0.000 2.255 79 D HA 0.033 4.673 4.640 0.000 0.000 0.224 79 D C 0.654 176.950 176.300 -0.007 0.000 0.997 79 D CA 0.631 54.631 54.000 0.000 0.000 0.906 79 D CB 0.329 41.134 40.800 0.009 0.000 1.047 79 D HN 0.114 nan 8.370 nan 0.000 0.458 80 I N -1.211 119.354 120.570 -0.009 0.000 2.957 80 I HA 0.506 4.677 4.170 0.000 0.000 0.310 80 I C 0.053 176.150 176.117 -0.032 0.000 1.063 80 I CA -1.098 60.192 61.300 -0.017 0.000 1.033 80 I CB 1.938 39.932 38.000 -0.011 0.000 1.230 80 I HN 0.069 nan 8.210 nan 0.000 0.447 81 S N 3.120 118.796 115.700 -0.040 0.000 2.614 81 S HA 0.322 4.792 4.470 0.000 0.000 0.265 81 S C 1.017 175.580 174.600 -0.062 0.000 1.303 81 S CA -0.672 57.494 58.200 -0.058 0.000 1.000 81 S CB 1.128 64.298 63.200 -0.051 0.000 0.935 81 S HN 0.750 nan 8.310 nan 0.000 0.551 82 L N 0.655 121.826 121.223 -0.086 0.000 2.043 82 L HA -0.157 4.183 4.340 0.000 0.000 0.212 82 L C 2.707 179.534 176.870 -0.071 0.000 1.075 82 L CA 1.823 56.619 54.840 -0.073 0.000 0.752 82 L CB -0.777 41.212 42.059 -0.117 0.000 0.891 82 L HN 0.693 nan 8.230 nan 0.000 0.432 83 E N -0.352 119.809 120.200 -0.064 0.000 2.106 83 E HA -0.214 4.136 4.350 0.000 0.000 0.192 83 E C 1.984 178.521 176.600 -0.104 0.000 0.984 83 E CA 0.783 57.116 56.400 -0.112 0.000 0.806 83 E CB -0.065 29.608 29.700 -0.044 0.000 0.750 83 E HN 0.293 nan 8.360 nan 0.000 0.458 84 E N 0.133 120.294 120.200 -0.066 0.000 2.072 84 E HA -0.077 4.273 4.350 0.000 0.000 0.191 84 E C 2.053 178.623 176.600 -0.050 0.000 0.985 84 E CA 1.537 57.906 56.400 -0.051 0.000 0.801 84 E CB -0.739 28.940 29.700 -0.034 0.000 0.750 84 E HN 0.226 nan 8.360 nan 0.000 0.452 85 G N 0.850 109.623 108.800 -0.045 0.000 2.421 85 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 85 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 85 G C 1.535 176.400 174.900 -0.058 0.000 1.171 85 G CA 0.947 46.030 45.100 -0.028 0.000 0.775 85 G HN 0.359 nan 8.290 nan 0.000 0.543 86 L N 1.634 122.787 121.223 -0.116 0.000 2.012 86 L HA 0.015 4.356 4.340 0.000 0.000 0.210 86 L C 3.243 180.035 176.870 -0.130 0.000 1.073 86 L CA 3.132 57.867 54.840 -0.176 0.000 0.748 86 L CB -0.882 40.952 42.059 -0.375 0.000 0.891 86 L HN 0.310 nan 8.230 nan 0.000 0.431 87 K N -0.115 120.215 120.400 -0.116 0.000 2.074 87 K HA -0.201 4.119 4.320 0.000 0.000 0.209 87 K C 2.219 178.792 176.600 -0.045 0.000 1.048 87 K CA 2.074 58.316 56.287 -0.075 0.000 0.926 87 K CB -0.988 31.475 32.500 -0.061 0.000 0.713 87 K HN 0.597 nan 8.250 nan 0.000 0.444 88 R N -0.209 120.269 120.500 -0.037 0.000 2.092 88 R HA -0.045 4.296 4.340 0.000 0.000 0.231 88 R C 2.365 178.658 176.300 -0.011 0.000 1.119 88 R CA 1.053 57.142 56.100 -0.017 0.000 0.970 88 R CB -0.057 30.238 30.300 -0.009 0.000 0.864 88 R HN 0.459 nan 8.270 nan 0.000 0.440 89 E N 1.105 121.293 120.200 -0.021 0.000 2.047 89 E HA -0.124 4.226 4.350 0.000 0.000 0.191 89 E C 2.159 178.760 176.600 0.002 0.000 0.987 89 E CA 0.978 57.371 56.400 -0.012 0.000 0.799 89 E CB -0.150 29.527 29.700 -0.038 0.000 0.752 89 E HN 0.318 nan 8.360 nan 0.000 0.449 90 L N 0.614 121.831 121.223 -0.009 0.000 2.079 90 L HA -0.189 4.151 4.340 0.000 0.000 0.210 90 L C 2.588 179.468 176.870 0.016 0.000 1.081 90 L CA 1.282 56.128 54.840 0.010 0.000 0.752 90 L CB -0.413 41.642 42.059 -0.006 0.000 0.896 90 L HN 0.170 nan 8.230 nan 0.000 0.433 91 E N 0.395 120.598 120.200 0.005 0.000 2.077 91 E HA -0.242 4.108 4.350 0.000 0.000 0.193 91 E C 2.062 178.674 176.600 0.019 0.000 0.989 91 E CA 1.224 57.630 56.400 0.009 0.000 0.800 91 E CB 0.109 29.810 29.700 0.002 0.000 0.746 91 E HN 0.453 nan 8.360 nan 0.000 0.452 92 E N -0.098 120.115 120.200 0.021 0.000 2.110 92 E HA -0.197 4.153 4.350 0.000 0.000 0.193 92 E C 1.927 178.555 176.600 0.045 0.000 0.988 92 E CA 1.165 57.583 56.400 0.029 0.000 0.804 92 E CB 0.075 29.791 29.700 0.026 0.000 0.745 92 E HN 0.342 nan 8.360 nan 0.000 0.458 93 E N -0.407 119.824 120.200 0.052 0.000 2.251 93 E HA 0.057 4.408 4.350 0.000 0.000 0.194 93 E C 1.860 178.507 176.600 0.078 0.000 0.964 93 E CA 0.244 56.689 56.400 0.074 0.000 0.868 93 E CB 0.469 30.221 29.700 0.086 0.000 0.828 93 E HN 0.153 nan 8.360 nan 0.000 0.481 94 L N -0.856 120.403 121.223 0.060 0.000 2.642 94 L HA 0.321 4.661 4.340 0.000 0.000 0.233 94 L C 0.952 177.842 176.870 0.034 0.000 1.077 94 L CA 0.233 55.105 54.840 0.053 0.000 0.879 94 L CB 0.690 42.780 42.059 0.052 0.000 1.151 94 L HN 0.165 nan 8.230 nan 0.000 0.495 95 G N -0.667 108.150 108.800 0.029 0.000 2.483 95 G HA2 -0.149 3.811 3.960 0.000 0.000 0.521 95 G HA3 -0.149 3.811 3.960 0.000 0.000 0.521 95 G C -1.962 172.944 174.900 0.010 0.000 1.278 95 G CA -0.384 44.727 45.100 0.018 0.000 0.965 95 G HN -0.111 nan 8.290 nan 0.000 0.504 96 P HA 0.148 nan 4.420 nan 0.000 0.215 96 P C 2.288 179.588 177.300 -0.000 0.000 1.157 96 P CA 4.090 67.191 63.100 0.002 0.000 0.874 96 P CB -0.454 31.245 31.700 -0.000 0.000 0.790 97 A N -0.922 121.897 122.820 -0.001 0.000 2.093 97 A HA -0.161 4.159 4.320 0.000 0.000 0.222 97 A C 2.074 179.657 177.584 -0.001 0.000 1.162 97 A CA 1.815 53.851 52.037 -0.002 0.000 0.655 97 A CB -1.160 17.839 19.000 -0.002 0.000 0.805 97 A HN 0.320 nan 8.150 nan 0.000 0.461 98 L N -1.054 120.170 121.223 0.001 0.000 2.456 98 L HA 0.041 4.381 4.340 0.000 0.000 0.224 98 L C 1.578 178.444 176.870 -0.007 0.000 1.148 98 L CA 0.995 55.834 54.840 -0.002 0.000 0.825 98 L CB -1.828 40.231 42.059 0.001 0.000 0.937 98 L HN 0.447 nan 8.230 nan 0.000 0.450 99 A N -1.031 121.786 122.820 -0.006 0.000 2.425 99 A HA 0.444 4.764 4.320 0.000 0.000 0.249 99 A C 1.430 179.009 177.584 -0.008 0.000 1.084 99 A CA 0.914 52.946 52.037 -0.008 0.000 0.781 99 A CB 0.233 19.229 19.000 -0.006 0.000 1.019 99 A HN 0.674 nan 8.150 nan 0.000 0.490 100 T N 0.064 114.612 114.554 -0.010 0.000 11.087 100 T HA -0.200 4.150 4.350 0.000 0.000 0.385 100 T C 0.718 175.411 174.700 -0.011 0.000 1.679 100 T CA 1.535 63.629 62.100 -0.010 0.000 2.690 100 T CB -2.424 66.439 68.868 -0.008 0.000 2.619 100 T HN 1.534 nan 8.240 nan 0.000 0.900 101 V N 2.651 122.558 119.914 -0.012 0.000 2.450 101 V HA 0.545 4.665 4.120 0.000 0.000 0.281 101 V C 0.685 176.769 176.094 -0.017 0.000 1.019 101 V CA 0.695 62.987 62.300 -0.014 0.000 1.062 101 V CB 0.417 32.233 31.823 -0.012 0.000 0.979 101 V HN 1.026 nan 8.190 nan 0.000 0.477 102 E N 4.629 124.819 120.200 -0.016 0.000 2.207 102 E HA 0.670 5.020 4.350 0.000 0.000 0.250 102 E C -0.307 176.283 176.600 -0.016 0.000 0.890 102 E CA -0.170 56.219 56.400 -0.019 0.000 0.749 102 E CB 1.508 31.201 29.700 -0.013 0.000 1.193 102 E HN 1.147 nan 8.360 nan 0.000 0.423 103 V N 2.412 122.305 119.914 -0.035 0.000 2.446 103 V HA 0.613 4.733 4.120 0.000 0.000 0.276 103 V C 0.923 177.010 176.094 -0.012 0.000 1.030 103 V CA 0.710 62.991 62.300 -0.031 0.000 1.033 103 V CB 0.269 32.029 31.823 -0.105 0.000 0.993 103 V HN 0.839 nan 8.190 nan 0.000 0.477 104 T N 0.806 115.396 114.554 0.061 0.000 2.844 104 T HA 0.446 4.796 4.350 0.000 0.000 0.274 104 T C 0.786 175.594 174.700 0.180 0.000 0.991 104 T CA 0.248 62.396 62.100 0.080 0.000 0.983 104 T CB 1.131 70.030 68.868 0.051 0.000 1.310 104 T HN 0.661 nan 8.240 nan 0.000 0.596 105 E N 0.518 120.796 120.200 0.130 0.000 2.160 105 E HA -0.166 4.184 4.350 0.000 0.000 0.195 105 E C 1.476 178.159 176.600 0.137 0.000 0.991 105 E CA 1.350 57.829 56.400 0.132 0.000 0.810 105 E CB -0.223 29.502 29.700 0.041 0.000 0.742 105 E HN 0.577 nan 8.360 nan 0.000 0.466 106 D N 1.479 121.941 120.400 0.103 0.000 2.182 106 D HA -0.148 4.492 4.640 0.000 0.000 0.201 106 D C 1.364 177.721 176.300 0.096 0.000 0.986 106 D CA 0.977 55.027 54.000 0.084 0.000 0.847 106 D CB -0.244 40.590 40.800 0.057 0.000 0.942 106 D HN 0.207 nan 8.370 nan 0.000 0.467 107 D N -0.318 120.169 120.400 0.145 0.000 2.317 107 D HA -0.111 4.529 4.640 0.000 0.000 0.211 107 D C 0.849 177.189 176.300 0.067 0.000 0.966 107 D CA 0.038 54.128 54.000 0.149 0.000 0.876 107 D CB -0.272 40.658 40.800 0.216 0.000 0.927 107 D HN 0.313 nan 8.370 nan 0.000 0.519 108 Y N 1.489 121.697 120.300 -0.154 0.000 2.712 108 Y HA -0.035 4.515 4.550 0.000 0.000 0.333 108 Y C 1.314 177.011 175.900 -0.339 0.000 1.225 108 Y CA 0.400 58.102 58.100 -0.664 0.000 1.499 108 Y CB 0.650 38.764 38.460 -0.575 0.000 1.288 108 Y HN -0.352 nan 8.280 nan 0.000 0.575 109 R N 1.966 121.656 120.500 -1.350 0.000 2.610 109 R HA 0.294 4.635 4.340 0.000 0.000 0.171 109 R C -0.759 174.977 176.300 -0.941 0.000 0.892 109 R CA 0.926 56.562 56.100 -0.774 0.000 1.086 109 R CB 0.021 30.126 30.300 -0.326 0.000 1.320 109 R HN 0.742 nan 8.270 nan 0.000 0.582 110 S N -1.501 113.608 115.700 -0.985 0.000 2.570 110 S HA 0.757 5.227 4.470 0.000 0.000 0.270 110 S C -1.125 173.376 174.600 -0.165 0.000 1.149 110 S CA -0.741 57.158 58.200 -0.502 0.000 0.837 110 S CB 2.127 65.039 63.200 -0.481 0.000 1.124 110 S HN -0.025 nan 8.310 nan 0.000 0.465 111 S N 0.921 116.652 115.700 0.051 0.000 2.521 111 S HA 0.637 5.107 4.470 0.000 0.000 0.295 111 S C -1.170 173.415 174.600 -0.026 0.000 1.098 111 S CA -0.730 57.532 58.200 0.103 0.000 0.999 111 S CB 1.609 64.973 63.200 0.273 0.000 1.034 111 S HN 0.724 nan 8.310 nan 0.000 0.483 112 Q N 1.049 120.802 119.800 -0.079 0.000 2.394 112 Q HA 0.747 5.087 4.340 0.000 0.000 0.273 112 Q C -1.472 174.476 176.000 -0.087 0.000 1.089 112 Q CA -0.747 55.010 55.803 -0.077 0.000 0.812 112 Q CB 2.752 31.443 28.738 -0.077 0.000 1.353 112 Q HN 0.441 nan 8.270 nan 0.000 0.438 113 V N 2.126 121.999 119.914 -0.068 0.000 2.823 113 V HA 0.804 4.924 4.120 0.000 0.000 0.312 113 V C -1.454 174.642 176.094 0.003 0.000 1.072 113 V CA -0.437 61.825 62.300 -0.062 0.000 0.937 113 V CB 1.978 33.715 31.823 -0.143 0.000 1.013 113 V HN 0.878 nan 8.190 nan 0.000 0.430 114 R N 3.089 123.629 120.500 0.066 0.000 2.817 114 R HA 0.793 5.133 4.340 0.000 0.000 0.268 114 R C -0.904 175.478 176.300 0.137 0.000 1.027 114 R CA -0.739 55.409 56.100 0.080 0.000 0.928 114 R CB 1.936 32.264 30.300 0.047 0.000 1.228 114 R HN 0.437 nan 8.270 nan 0.000 0.469 115 E N -1.235 119.013 120.200 0.080 0.000 2.500 115 E HA 0.145 4.495 4.350 0.000 0.000 0.217 115 E C -0.454 176.149 176.600 0.006 0.000 0.848 115 E CA 0.781 57.206 56.400 0.042 0.000 1.217 115 E CB 1.084 30.810 29.700 0.043 0.000 1.217 115 E HN 0.672 nan 8.360 nan 0.000 0.573 116 H N 1.384 120.463 119.070 0.015 0.000 2.504 116 H HA 0.366 4.923 4.556 0.000 0.000 0.322 116 H C -2.014 173.322 175.328 0.013 0.000 1.055 116 H CA -1.968 54.084 56.048 0.007 0.000 1.231 116 H CB 0.590 30.356 29.762 0.006 0.000 1.417 116 H HN -0.071 nan 8.280 nan 0.000 0.472 117 P HA 0.175 nan 4.420 nan 0.000 0.230 117 P C 0.501 177.794 177.300 -0.012 0.000 1.168 117 P CA 1.464 64.565 63.100 0.002 0.000 0.793 117 P CB 0.668 32.373 31.700 0.009 0.000 0.851 118 Q N 0.330 120.123 119.800 -0.012 0.000 2.397 118 Q HA 0.444 4.785 4.340 0.000 0.000 0.275 118 Q C -0.512 175.451 176.000 -0.060 0.000 1.090 118 Q CA -0.893 54.882 55.803 -0.047 0.000 0.809 118 Q CB 0.847 29.559 28.738 -0.044 0.000 1.362 118 Q HN 0.019 nan 8.270 nan 0.000 0.431 119 K N 0.706 121.005 120.400 -0.168 0.000 2.319 119 K HA 0.326 4.646 4.320 0.000 0.000 0.277 119 K C -0.513 176.033 176.600 -0.089 0.000 1.111 119 K CA 0.172 56.263 56.287 -0.328 0.000 1.093 119 K CB -0.360 31.623 32.500 -0.861 0.000 0.910 119 K HN 0.607 nan 8.250 nan 0.000 0.452 120 C N 3.369 122.768 119.300 0.166 0.000 2.701 120 C HA 0.477 4.937 4.460 0.000 0.000 0.336 120 C C -1.079 173.966 174.990 0.091 0.000 1.123 120 C CA -0.625 58.470 59.018 0.130 0.000 1.326 120 C CB 0.951 28.750 27.740 0.098 0.000 1.833 120 C HN 0.524 nan 8.230 nan 0.000 0.473 121 V N 5.398 125.280 119.914 -0.053 0.000 2.487 121 V HA 0.670 4.790 4.120 0.000 0.000 0.298 121 V C 0.338 176.334 176.094 -0.163 0.000 1.028 121 V CA -0.178 62.003 62.300 -0.199 0.000 0.860 121 V CB 2.151 33.713 31.823 -0.436 0.000 0.991 121 V HN 0.967 nan 8.190 nan 0.000 0.427 122 T N 1.300 115.770 114.554 -0.140 0.000 2.797 122 T HA 0.608 4.958 4.350 0.000 0.000 0.279 122 T C -0.603 174.029 174.700 -0.113 0.000 0.991 122 T CA -0.707 61.380 62.100 -0.020 0.000 0.979 122 T CB 1.062 70.008 68.868 0.131 0.000 0.943 122 T HN 0.629 nan 8.240 nan 0.000 0.444 123 H N 2.283 121.547 119.070 0.323 0.000 2.472 123 H HA 0.487 5.044 4.556 0.000 0.000 0.338 123 H C -1.401 174.161 175.328 0.390 0.000 1.133 123 H CA -0.799 55.453 56.048 0.340 0.000 1.216 123 H CB 1.876 31.910 29.762 0.455 0.000 1.497 123 H HN 0.714 nan 8.280 nan 0.000 0.500 124 F N 2.642 122.635 119.950 0.073 0.000 2.507 124 F HA 0.352 4.879 4.527 0.000 0.000 0.325 124 F C -1.479 174.216 175.800 -0.175 0.000 1.116 124 F CA -0.717 57.279 58.000 -0.006 0.000 0.930 124 F CB 1.131 40.026 39.000 -0.176 0.000 1.146 124 F HN 0.371 nan 8.300 nan 0.000 0.447 125 Y N 5.626 125.532 120.300 -0.656 0.000 2.509 125 Y HA 0.698 5.249 4.550 0.001 0.000 0.341 125 Y C -0.517 174.901 175.900 -0.804 0.000 1.038 125 Y CA -1.133 56.654 58.100 -0.523 0.000 1.089 125 Y CB 2.019 40.356 38.460 -0.205 0.000 1.241 125 Y HN 0.344 nan 8.280 nan 0.000 0.468 126 I N 2.570 122.956 120.570 -0.305 0.000 2.500 126 I HA 0.329 4.499 4.170 0.000 0.000 0.286 126 I C -1.015 175.116 176.117 0.023 0.000 1.063 126 I CA -0.699 60.472 61.300 -0.215 0.000 1.062 126 I CB 1.833 39.708 38.000 -0.208 0.000 1.223 126 I HN 0.412 nan 8.210 nan 0.000 0.435 127 K N 6.143 126.606 120.400 0.106 0.000 2.463 127 K HA 0.366 4.686 4.320 0.000 0.000 0.255 127 K C -0.743 175.841 176.600 -0.026 0.000 0.942 127 K CA -0.574 55.761 56.287 0.079 0.000 0.814 127 K CB 2.018 34.537 32.500 0.032 0.000 1.122 127 K HN 0.586 nan 8.250 nan 0.000 0.425 128 E N 5.052 125.133 120.200 -0.200 0.000 2.289 128 E HA 0.227 4.577 4.350 0.000 0.000 0.278 128 E C -0.961 175.477 176.600 -0.270 0.000 1.032 128 E CA -0.334 55.718 56.400 -0.580 0.000 0.854 128 E CB 0.670 30.123 29.700 -0.410 0.000 1.046 128 E HN 0.453 nan 8.360 nan 0.000 0.409 129 L N 3.173 124.241 121.223 -0.258 0.000 2.283 129 L HA 0.485 4.825 4.340 0.000 0.000 0.259 129 L C -0.091 176.717 176.870 -0.103 0.000 1.027 129 L CA -1.271 53.493 54.840 -0.126 0.000 0.828 129 L CB 1.808 43.819 42.059 -0.079 0.000 1.380 129 L HN 0.474 nan 8.230 nan 0.000 0.425 130 K N 0.404 120.767 120.400 -0.061 0.000 2.237 130 K HA 0.102 4.422 4.320 0.000 0.000 0.270 130 K C 0.665 177.245 176.600 -0.033 0.000 1.015 130 K CA -0.573 55.688 56.287 -0.043 0.000 0.949 130 K CB 1.054 33.537 32.500 -0.030 0.000 0.976 130 K HN 0.306 nan 8.250 nan 0.000 0.472 131 L N 3.357 124.566 121.223 -0.024 0.000 2.013 131 L HA -0.262 4.079 4.340 0.000 0.000 0.212 131 L C 2.147 179.011 176.870 -0.010 0.000 1.073 131 L CA 2.133 56.965 54.840 -0.013 0.000 0.753 131 L CB -0.742 41.312 42.059 -0.008 0.000 0.890 131 L HN 0.810 nan 8.230 nan 0.000 0.432 132 E N -1.112 119.082 120.200 -0.011 0.000 2.209 132 E HA -0.251 4.099 4.350 0.000 0.000 0.196 132 E C 1.911 178.506 176.600 -0.009 0.000 0.993 132 E CA 1.713 58.107 56.400 -0.009 0.000 0.819 132 E CB -0.584 29.111 29.700 -0.009 0.000 0.745 132 E HN 0.646 nan 8.360 nan 0.000 0.477 133 E N 0.198 120.391 120.200 -0.012 0.000 2.047 133 E HA -0.126 4.224 4.350 0.000 0.000 0.191 133 E C 1.947 178.544 176.600 -0.006 0.000 0.987 133 E CA 1.173 57.566 56.400 -0.012 0.000 0.799 133 E CB -0.023 29.665 29.700 -0.019 0.000 0.752 133 E HN 0.301 nan 8.360 nan 0.000 0.449 134 I N 1.369 121.937 120.570 -0.004 0.000 2.179 134 I HA -0.259 3.911 4.170 0.000 0.000 0.242 134 I C 2.089 178.211 176.117 0.009 0.000 1.088 134 I CA 1.562 62.867 61.300 0.009 0.000 1.357 134 I CB -0.958 37.051 38.000 0.016 0.000 1.051 134 I HN 0.191 nan 8.210 nan 0.000 0.409 135 E N 0.290 120.492 120.200 0.003 0.000 2.051 135 E HA -0.244 4.106 4.350 0.000 0.000 0.192 135 E C 2.348 178.947 176.600 -0.002 0.000 0.991 135 E CA 1.008 57.409 56.400 0.001 0.000 0.799 135 E CB -0.228 29.471 29.700 -0.002 0.000 0.748 135 E HN 0.325 nan 8.360 nan 0.000 0.449 136 R N 0.933 121.431 120.500 -0.003 0.000 2.120 136 R HA -0.148 4.192 4.340 0.000 0.000 0.234 136 R C 2.194 178.492 176.300 -0.003 0.000 1.123 136 R CA 1.084 57.181 56.100 -0.005 0.000 0.975 136 R CB -0.198 30.098 30.300 -0.006 0.000 0.866 136 R HN 0.203 nan 8.270 nan 0.000 0.446 137 I N 0.681 121.252 120.570 0.002 0.000 2.252 137 I HA -0.245 3.925 4.170 0.000 0.000 0.245 137 I C 2.093 178.214 176.117 0.006 0.000 1.102 137 I CA 1.469 62.774 61.300 0.008 0.000 1.385 137 I CB -0.222 37.789 38.000 0.019 0.000 1.064 137 I HN 0.272 nan 8.210 nan 0.000 0.414 138 E N 0.877 121.081 120.200 0.007 0.000 2.051 138 E HA -0.219 4.131 4.350 0.000 0.000 0.192 138 E C 2.323 178.914 176.600 -0.016 0.000 0.991 138 E CA 1.327 57.729 56.400 0.002 0.000 0.799 138 E CB -0.213 29.491 29.700 0.006 0.000 0.748 138 E HN 0.503 nan 8.360 nan 0.000 0.449 139 A N 0.967 123.777 122.820 -0.016 0.000 2.019 139 A HA -0.210 4.110 4.320 0.000 0.000 0.219 139 A C 1.726 179.287 177.584 -0.038 0.000 1.164 139 A CA 1.400 53.422 52.037 -0.026 0.000 0.644 139 A CB -0.188 18.801 19.000 -0.018 0.000 0.805 139 A HN 0.163 nan 8.150 nan 0.000 0.449 140 E N -1.199 118.982 120.200 -0.032 0.000 2.489 140 E HA 0.279 4.629 4.350 0.000 0.000 0.204 140 E C 1.955 178.528 176.600 -0.045 0.000 1.006 140 E CA 0.344 56.723 56.400 -0.035 0.000 0.936 140 E CB 0.139 29.828 29.700 -0.019 0.000 1.002 140 E HN 0.574 nan 8.360 nan 0.000 0.488 141 A N 1.412 124.205 122.820 -0.045 0.000 1.908 141 A HA -0.168 4.152 4.320 0.000 0.000 0.218 141 A C 2.448 179.950 177.584 -0.136 0.000 1.181 141 A CA 1.579 53.592 52.037 -0.040 0.000 0.627 141 A CB -0.930 18.067 19.000 -0.005 0.000 0.818 141 A HN 0.236 nan 8.150 nan 0.000 0.445 142 V N -1.803 117.941 119.914 -0.285 0.000 2.828 142 V HA -0.200 3.921 4.120 0.000 0.000 0.260 142 V C 1.232 177.131 176.094 -0.325 0.000 1.101 142 V CA 2.283 64.202 62.300 -0.636 0.000 1.123 142 V CB -0.974 30.576 31.823 -0.455 0.000 0.704 142 V HN 0.518 nan 8.190 nan 0.000 0.493 143 N N 0.969 119.591 118.700 -0.130 0.000 2.280 143 N HA 0.369 5.109 4.740 0.000 0.000 0.192 143 N C 0.797 176.312 175.510 0.009 0.000 1.109 143 N CA 0.753 53.779 53.050 -0.040 0.000 0.855 143 N CB 0.502 38.972 38.487 -0.029 0.000 0.974 143 N HN 0.699 nan 8.380 nan 0.000 0.482 144 A N 1.089 123.927 122.820 0.028 0.000 2.406 144 A HA 0.053 4.373 4.320 0.000 0.000 0.243 144 A C 1.535 179.164 177.584 0.075 0.000 1.082 144 A CA -0.236 51.834 52.037 0.055 0.000 0.786 144 A CB 0.573 19.615 19.000 0.070 0.000 1.029 144 A HN 0.171 nan 8.150 nan 0.000 0.495 145 K N -0.354 120.078 120.400 0.053 0.000 2.152 145 K HA -0.176 4.144 4.320 0.000 0.000 0.206 145 K C 0.099 176.730 176.600 0.052 0.000 1.048 145 K CA 2.036 58.350 56.287 0.045 0.000 0.933 145 K CB -0.034 32.483 32.500 0.028 0.000 0.721 145 K HN 0.717 nan 8.250 nan 0.000 0.447 146 D N -0.500 119.940 120.400 0.067 0.000 2.360 146 D HA -0.028 4.612 4.640 0.000 0.000 0.210 146 D C -0.106 176.242 176.300 0.079 0.000 1.047 146 D CA 0.181 54.217 54.000 0.059 0.000 0.854 146 D CB -0.184 40.653 40.800 0.062 0.000 0.936 146 D HN 0.290 nan 8.370 nan 0.000 0.514 147 H N 0.093 119.179 119.070 0.027 0.000 3.064 147 H HA 0.263 4.819 4.556 -0.000 0.000 0.329 147 H C 1.599 176.944 175.328 0.028 0.000 1.020 147 H CA 1.313 57.379 56.048 0.030 0.000 1.402 147 H CB 0.346 30.122 29.762 0.024 0.000 1.379 147 H HN 0.197 nan 8.280 nan 0.000 0.594 148 G N 3.042 111.417 108.800 -0.708 0.000 2.189 148 G HA2 -0.296 3.664 3.960 0.000 0.000 0.267 148 G HA3 -0.296 3.664 3.960 0.000 0.000 0.267 148 G C 0.353 175.152 174.900 -0.169 0.000 0.975 148 G CA 0.940 45.758 45.100 -0.471 0.000 0.644 148 G HN 0.565 nan 8.290 nan 0.000 0.537 149 L N -1.679 119.486 121.223 -0.096 0.000 3.361 149 L HA 0.450 4.791 4.340 0.000 0.000 0.187 149 L C 2.338 179.216 176.870 0.014 0.000 1.335 149 L CA 0.127 54.942 54.840 -0.043 0.000 1.736 149 L CB -0.617 41.413 42.059 -0.049 0.000 1.878 149 L HN 0.027 nan 8.230 nan 0.000 0.899 150 E N 0.112 120.318 120.200 0.009 0.000 2.106 150 E HA -0.063 4.287 4.350 0.000 0.000 0.192 150 E C -0.121 176.629 176.600 0.250 0.000 0.984 150 E CA 0.823 57.300 56.400 0.127 0.000 0.806 150 E CB 0.356 30.088 29.700 0.053 0.000 0.750 150 E HN 0.067 nan 8.360 nan 0.000 0.458 151 V N 2.104 122.092 119.914 0.125 0.000 2.370 151 V HA 0.057 4.178 4.120 0.000 0.000 0.279 151 V C 0.774 176.887 176.094 0.032 0.000 1.029 151 V CA -0.155 62.207 62.300 0.103 0.000 0.870 151 V CB 1.545 33.441 31.823 0.121 0.000 0.984 151 V HN 0.192 nan 8.190 nan 0.000 0.451 152 M N 2.928 122.543 119.600 0.026 0.000 2.509 152 M HA 0.356 4.836 4.480 0.000 0.000 0.250 152 M C 0.818 177.128 176.300 0.016 0.000 1.132 152 M CA 0.491 55.778 55.300 -0.022 0.000 1.080 152 M CB 0.290 32.881 32.600 -0.015 0.000 1.408 152 M HN 0.835 nan 8.290 nan 0.000 0.484 153 G N 0.220 109.062 108.800 0.070 0.000 2.358 153 G HA2 0.360 4.320 3.960 0.000 0.000 0.301 153 G HA3 0.360 4.320 3.960 0.000 0.000 0.301 153 G C -1.786 173.164 174.900 0.083 0.000 1.539 153 G CA -0.936 44.231 45.100 0.111 0.000 0.893 153 G HN 0.075 nan 8.290 nan 0.000 0.636 154 L N 0.790 122.063 121.223 0.082 0.000 2.325 154 L HA 0.774 5.115 4.340 0.000 0.000 0.279 154 L C 0.265 177.162 176.870 0.045 0.000 1.054 154 L CA -0.950 53.928 54.840 0.062 0.000 0.804 154 L CB 1.474 43.569 42.059 0.061 0.000 1.200 154 L HN 0.695 nan 8.230 nan 0.000 0.436 155 I N -0.311 120.283 120.570 0.039 0.000 2.730 155 I HA 0.552 4.722 4.170 0.000 0.000 0.298 155 I C -0.762 175.359 176.117 0.006 0.000 1.089 155 I CA -0.870 60.446 61.300 0.026 0.000 1.041 155 I CB 2.027 40.054 38.000 0.045 0.000 1.235 155 I HN 0.474 nan 8.210 nan 0.000 0.423 156 R N 3.644 124.127 120.500 -0.029 0.000 2.457 156 R HA 0.640 4.981 4.340 0.000 0.000 0.284 156 R C -1.021 175.152 176.300 -0.211 0.000 1.024 156 R CA -1.038 55.024 56.100 -0.063 0.000 1.025 156 R CB 1.933 32.211 30.300 -0.037 0.000 1.063 156 R HN 0.506 nan 8.270 nan 0.000 0.493 157 V N 5.046 124.801 119.914 -0.265 0.000 2.408 157 V HA 0.159 4.279 4.120 0.000 0.000 0.267 157 V C -1.827 173.968 176.094 -0.498 0.000 1.047 157 V CA -1.741 60.206 62.300 -0.589 0.000 0.937 157 V CB 0.852 32.456 31.823 -0.364 0.000 0.999 157 V HN 0.668 nan 8.190 nan 0.000 0.472 158 P HA 0.199 nan 4.420 nan 0.000 0.271 158 P C 0.342 177.247 177.300 -0.657 0.000 1.226 158 P CA 0.034 62.695 63.100 -0.732 0.000 0.765 158 P CB 0.972 32.115 31.700 -0.928 0.000 0.835 159 L N 2.089 123.022 121.223 -0.484 0.000 2.616 159 L HA 0.124 4.464 4.340 0.000 0.000 0.229 159 L C 0.718 177.510 176.870 -0.130 0.000 1.110 159 L CA -0.195 54.522 54.840 -0.205 0.000 0.884 159 L CB -0.401 41.633 42.059 -0.042 0.000 1.115 159 L HN 0.381 nan 8.230 nan 0.000 0.481 160 Y N -1.515 118.771 120.300 -0.023 0.000 2.316 160 Y HA 0.549 5.099 4.550 0.000 0.000 0.324 160 Y C 0.194 176.102 175.900 0.014 0.000 1.267 160 Y CA -1.153 56.944 58.100 -0.005 0.000 1.311 160 Y CB 0.062 38.515 38.460 -0.011 0.000 1.267 160 Y HN -0.272 nan 8.280 nan 0.000 0.516 161 T N 3.756 118.422 114.554 0.187 0.000 2.797 161 T HA 0.466 4.817 4.350 0.000 0.000 0.279 161 T C 0.087 174.906 174.700 0.198 0.000 0.991 161 T CA -0.744 61.445 62.100 0.147 0.000 0.979 161 T CB 0.749 69.668 68.868 0.085 0.000 0.943 161 T HN 0.547 nan 8.240 nan 0.000 0.444 162 L N 2.111 123.455 121.223 0.203 0.000 2.543 162 L HA 0.437 4.777 4.340 0.000 0.000 0.231 162 L C 2.170 179.108 176.870 0.113 0.000 1.194 162 L CA -0.729 54.218 54.840 0.178 0.000 0.823 162 L CB 0.406 42.585 42.059 0.201 0.000 1.374 162 L HN 0.632 nan 8.230 nan 0.000 0.507 163 R N 0.286 120.842 120.500 0.092 0.000 2.092 163 R HA -0.141 4.199 4.340 0.000 0.000 0.231 163 R C 1.607 177.939 176.300 0.054 0.000 1.119 163 R CA 1.445 57.583 56.100 0.062 0.000 0.970 163 R CB -0.274 30.053 30.300 0.045 0.000 0.864 163 R HN 0.776 nan 8.270 nan 0.000 0.440 164 D N 0.311 120.746 120.400 0.058 0.000 2.389 164 D HA -0.173 4.467 4.640 0.000 0.000 0.221 164 D C 0.945 177.275 176.300 0.050 0.000 0.974 164 D CA 1.476 55.506 54.000 0.049 0.000 0.923 164 D CB -0.331 40.499 40.800 0.050 0.000 0.892 164 D HN 0.232 nan 8.370 nan 0.000 0.518 165 R N -1.809 118.726 120.500 0.059 0.000 3.936 165 R HA -0.149 4.191 4.340 0.000 0.000 0.366 165 R C 1.144 177.478 176.300 0.057 0.000 1.158 165 R CA 1.369 57.502 56.100 0.055 0.000 0.969 165 R CB -2.974 27.351 30.300 0.041 0.000 1.504 165 R HN 0.369 nan 8.270 nan 0.000 0.538 166 V N -1.629 118.324 119.914 0.065 0.000 3.177 166 V HA 0.448 4.568 4.120 0.000 0.000 0.219 166 V C 1.907 178.048 176.094 0.079 0.000 1.344 166 V CA 0.448 62.787 62.300 0.065 0.000 1.324 166 V CB 0.252 32.109 31.823 0.057 0.000 1.165 166 V HN 1.192 nan 8.190 nan 0.000 0.510 167 G N 0.163 109.019 108.800 0.093 0.000 2.391 167 G HA2 0.414 4.375 3.960 0.000 0.000 0.234 167 G HA3 0.414 4.375 3.960 0.000 0.000 0.234 167 G C 0.713 175.683 174.900 0.118 0.000 1.284 167 G CA 1.175 46.344 45.100 0.115 0.000 0.873 167 G HN 1.227 nan 8.290 nan 0.000 0.549 168 G N 1.117 109.965 108.800 0.080 0.000 2.513 168 G HA2 -0.049 3.911 3.960 0.000 0.000 0.227 168 G HA3 -0.049 3.911 3.960 0.000 0.000 0.227 168 G C 0.939 175.792 174.900 -0.079 0.000 1.176 168 G CA 0.387 45.427 45.100 -0.100 0.000 0.967 168 G HN 1.548 nan 8.290 nan 0.000 0.587 169 L N 2.786 123.918 121.223 -0.152 0.000 2.013 169 L HA 0.057 4.397 4.340 0.000 0.000 0.212 169 L C 0.527 177.462 176.870 0.108 0.000 1.073 169 L CA 3.828 58.661 54.840 -0.013 0.000 0.753 169 L CB -1.514 40.516 42.059 -0.049 0.000 0.890 169 L HN 0.465 nan 8.230 nan 0.000 0.432 170 P HA -0.138 nan 4.420 nan 0.000 0.215 170 P C 1.610 178.973 177.300 0.105 0.000 1.157 170 P CA 2.129 65.279 63.100 0.084 0.000 0.863 170 P CB -0.255 31.484 31.700 0.065 0.000 0.787 171 A N -0.948 121.935 122.820 0.105 0.000 1.940 171 A HA -0.216 4.104 4.320 0.000 0.000 0.219 171 A C 2.153 179.818 177.584 0.136 0.000 1.176 171 A CA 1.566 53.665 52.037 0.103 0.000 0.631 171 A CB -1.957 17.101 19.000 0.098 0.000 0.814 171 A HN 0.219 nan 8.150 nan 0.000 0.446 172 F N 0.236 120.203 119.950 0.028 0.000 2.234 172 F HA 0.106 4.633 4.527 0.000 0.000 0.299 172 F C 0.880 176.784 175.800 0.174 0.000 1.087 172 F CA 0.376 58.409 58.000 0.055 0.000 1.340 172 F CB -0.084 38.925 39.000 0.014 0.000 1.031 172 F HN 0.080 nan 8.300 nan 0.000 0.500 176 N N 0.753 119.219 118.700 -0.390 0.000 2.457 176 N HA 0.438 5.178 4.740 0.000 0.000 0.250 176 N C -1.557 173.721 175.510 -0.386 0.000 0.982 176 N CA -0.009 52.903 53.050 -0.231 0.000 0.941 176 N CB -0.115 38.253 38.487 -0.198 0.000 1.120 176 N HN 0.291 nan 8.380 nan 0.000 0.505 177 F N 2.716 122.554 119.950 -0.187 0.000 2.443 177 F HA 0.448 4.975 4.527 0.001 0.000 0.335 177 F C 0.761 176.467 175.800 -0.156 0.000 1.104 177 F CA -1.062 56.823 58.000 -0.191 0.000 1.013 177 F CB 0.981 39.866 39.000 -0.192 0.000 1.136 177 F HN 0.277 nan 8.300 nan 0.000 0.470 178 I N 2.673 123.231 120.570 -0.021 0.000 2.634 178 I HA 0.455 4.625 4.170 0.000 0.000 0.284 178 I C 1.031 177.135 176.117 -0.021 0.000 1.124 178 I CA 0.821 62.088 61.300 -0.054 0.000 1.417 178 I CB 0.302 38.234 38.000 -0.113 0.000 1.396 178 I HN 0.815 nan 8.210 nan 0.000 0.571 179 G N 5.999 114.787 108.800 -0.019 0.000 2.698 179 G HA2 -0.435 3.526 3.960 0.000 0.000 0.337 179 G HA3 -0.435 3.526 3.960 0.000 0.000 0.337 179 G C 0.484 175.371 174.900 -0.023 0.000 1.286 179 G CA 0.908 46.001 45.100 -0.013 0.000 1.000 179 G HN 1.210 nan 8.290 nan 0.000 0.547 180 N N 1.063 119.739 118.700 -0.040 0.000 2.321 180 N HA 0.244 4.984 4.740 0.000 0.000 0.242 180 N C 1.620 177.078 175.510 -0.086 0.000 1.141 180 N CA 1.187 54.196 53.050 -0.068 0.000 0.864 180 N CB 0.299 38.739 38.487 -0.078 0.000 1.100 180 N HN 0.871 nan 8.380 nan 0.000 0.510 181 S N 0.129 115.809 115.700 -0.033 0.000 2.402 181 S HA -0.149 4.322 4.470 0.000 0.000 0.229 181 S C 1.723 176.330 174.600 0.011 0.000 1.021 181 S CA 0.606 58.839 58.200 0.055 0.000 0.974 181 S CB -0.194 63.054 63.200 0.081 0.000 0.800 181 S HN 0.369 nan 8.310 nan 0.000 0.484 182 K N 1.260 121.548 120.400 -0.186 0.000 2.026 182 K HA -0.102 4.219 4.320 0.000 0.000 0.208 182 K C 2.468 178.920 176.600 -0.247 0.000 1.048 182 K CA 1.539 57.528 56.287 -0.496 0.000 0.929 182 K CB -0.517 31.552 32.500 -0.717 0.000 0.713 182 K HN 0.460 nan 8.250 nan 0.000 0.439 183 S N 0.253 115.845 115.700 -0.180 0.000 2.402 183 S HA -0.156 4.314 4.470 0.000 0.000 0.229 183 S C 1.833 176.353 174.600 -0.133 0.000 1.021 183 S CA 1.145 59.265 58.200 -0.133 0.000 0.974 183 S CB -0.117 63.011 63.200 -0.120 0.000 0.800 183 S HN 0.399 nan 8.310 nan 0.000 0.484 184 Q N 0.097 119.758 119.800 -0.230 0.000 2.046 184 Q HA -0.036 4.304 4.340 0.000 0.000 0.200 184 Q C 2.236 178.112 176.000 -0.205 0.000 0.975 184 Q CA 1.450 56.938 55.803 -0.524 0.000 0.836 184 Q CB -0.425 27.636 28.738 -1.129 0.000 0.896 184 Q HN 0.524 nan 8.270 nan 0.000 0.428 185 L N 1.063 122.356 121.223 0.117 0.000 1.990 185 L HA -0.217 4.124 4.340 0.000 0.000 0.213 185 L C 1.970 178.927 176.870 0.145 0.000 1.072 185 L CA 1.774 56.800 54.840 0.311 0.000 0.755 185 L CB -0.636 41.600 42.059 0.295 0.000 0.889 185 L HN 0.210 nan 8.230 nan 0.000 0.432 186 L N -1.800 119.451 121.223 0.047 0.000 2.083 186 L HA -0.262 4.078 4.340 0.000 0.000 0.209 186 L C 2.552 179.450 176.870 0.047 0.000 1.083 186 L CA 1.752 56.605 54.840 0.021 0.000 0.752 186 L CB -0.918 41.126 42.059 -0.025 0.000 0.899 186 L HN 0.425 nan 8.230 nan 0.000 0.433 187 Y N 0.958 121.225 120.300 -0.056 0.000 2.114 187 Y HA -0.359 4.191 4.550 0.000 0.000 0.282 187 Y C 2.504 178.410 175.900 0.011 0.000 1.165 187 Y CA 1.720 59.799 58.100 -0.035 0.000 1.148 187 Y CB -0.257 38.165 38.460 -0.062 0.000 0.972 187 Y HN 0.103 nan 8.280 nan 0.000 0.504 188 A N 0.510 123.384 122.820 0.091 0.000 1.933 188 A HA -0.145 4.176 4.320 0.000 0.000 0.218 188 A C 2.269 179.789 177.584 -0.106 0.000 1.175 188 A CA 1.756 53.790 52.037 -0.006 0.000 0.628 188 A CB -1.162 17.949 19.000 0.185 0.000 0.814 188 A HN 0.594 nan 8.150 nan 0.000 0.444 189 L N -1.198 120.000 121.223 -0.042 0.000 2.042 189 L HA -0.230 4.111 4.340 0.000 0.000 0.210 189 L C 2.880 179.693 176.870 -0.095 0.000 1.076 189 L CA 1.687 56.495 54.840 -0.052 0.000 0.749 189 L CB -0.516 41.533 42.059 -0.016 0.000 0.893 189 L HN 0.361 nan 8.230 nan 0.000 0.432 190 R N -0.494 119.925 120.500 -0.135 0.000 2.066 190 R HA -0.144 4.196 4.340 0.000 0.000 0.232 190 R C 2.718 178.896 176.300 -0.203 0.000 1.131 190 R CA 1.686 57.694 56.100 -0.154 0.000 0.955 190 R CB -0.373 29.829 30.300 -0.163 0.000 0.851 190 R HN 0.340 nan 8.270 nan 0.000 0.432 191 S N 0.755 116.251 115.700 -0.339 0.000 2.371 191 S HA -0.042 4.428 4.470 0.000 0.000 0.224 191 S C 1.793 176.272 174.600 -0.201 0.000 1.029 191 S CA 0.812 58.800 58.200 -0.353 0.000 0.978 191 S CB -0.100 62.709 63.200 -0.652 0.000 0.833 191 S HN 0.248 nan 8.310 nan 0.000 0.466 192 L N 0.999 122.115 121.223 -0.178 0.000 2.650 192 L HA 0.233 4.573 4.340 0.000 0.000 0.235 192 L C 0.747 177.573 176.870 -0.073 0.000 1.149 192 L CA 0.153 54.924 54.840 -0.115 0.000 0.887 192 L CB -0.365 41.602 42.059 -0.154 0.000 1.021 192 L HN 0.214 nan 8.230 nan 0.000 0.441 193 K N -0.573 119.778 120.400 -0.082 0.000 3.160 193 K HA -0.203 4.117 4.320 0.000 0.000 0.280 193 K C 0.881 177.460 176.600 -0.036 0.000 1.154 193 K CA 0.585 56.839 56.287 -0.054 0.000 0.822 193 K CB -1.872 30.606 32.500 -0.037 0.000 1.239 193 K HN 0.376 nan 8.250 nan 0.000 0.489 194 L N -0.546 120.652 121.223 -0.040 0.000 2.162 194 L HA 0.087 4.427 4.340 0.000 0.000 0.205 194 L C 1.157 178.017 176.870 -0.015 0.000 1.086 194 L CA 0.836 55.663 54.840 -0.021 0.000 0.778 194 L CB 0.110 42.157 42.059 -0.021 0.000 0.928 194 L HN 0.098 nan 8.230 nan 0.000 0.446 195 L N -0.571 120.637 121.223 -0.025 0.000 2.370 195 L HA 0.431 4.772 4.340 0.000 0.000 0.266 195 L C -0.285 176.570 176.870 -0.026 0.000 1.002 195 L CA -0.807 54.021 54.840 -0.019 0.000 0.818 195 L CB 2.157 44.206 42.059 -0.017 0.000 1.325 195 L HN 0.034 nan 8.230 nan 0.000 0.418 196 R N 0.422 120.911 120.500 -0.019 0.000 2.726 196 R HA 0.064 4.405 4.340 0.000 0.000 0.272 196 R C 0.623 176.908 176.300 -0.024 0.000 1.097 196 R CA -0.647 55.440 56.100 -0.021 0.000 1.198 196 R CB 0.784 31.076 30.300 -0.015 0.000 1.114 196 R HN 0.501 nan 8.270 nan 0.000 0.550 197 E N 1.586 121.771 120.200 -0.025 0.000 2.038 197 E HA -0.227 4.124 4.350 0.000 0.000 0.195 197 E C 1.382 177.967 176.600 -0.024 0.000 1.000 197 E CA 2.219 58.603 56.400 -0.026 0.000 0.803 197 E CB -0.257 29.428 29.700 -0.024 0.000 0.750 197 E HN 0.697 nan 8.360 nan 0.000 0.448 198 D N 0.149 120.537 120.400 -0.020 0.000 2.104 198 D HA -0.244 4.396 4.640 0.000 0.000 0.194 198 D C 1.879 178.169 176.300 -0.017 0.000 0.994 198 D CA 1.491 55.480 54.000 -0.018 0.000 0.830 198 D CB -0.824 39.968 40.800 -0.013 0.000 0.959 198 D HN 0.329 nan 8.370 nan 0.000 0.452 199 Q N -0.060 119.732 119.800 -0.013 0.000 2.112 199 Q HA -0.115 4.225 4.340 0.000 0.000 0.206 199 Q C 2.599 178.591 176.000 -0.014 0.000 0.987 199 Q CA 1.363 57.161 55.803 -0.009 0.000 0.858 199 Q CB -0.207 28.528 28.738 -0.005 0.000 0.905 199 Q HN 0.395 nan 8.270 nan 0.000 0.420 200 I N 0.370 120.928 120.570 -0.021 0.000 2.226 200 I HA -0.318 3.852 4.170 0.000 0.000 0.245 200 I C 2.391 178.484 176.117 -0.039 0.000 1.100 200 I CA 0.969 62.252 61.300 -0.028 0.000 1.374 200 I CB -0.145 37.836 38.000 -0.032 0.000 1.057 200 I HN 0.238 nan 8.210 nan 0.000 0.413 201 Q N 0.143 119.918 119.800 -0.041 0.000 2.096 201 Q HA -0.273 4.067 4.340 0.000 0.000 0.204 201 Q C 2.064 178.035 176.000 -0.048 0.000 0.982 201 Q CA 1.653 57.424 55.803 -0.053 0.000 0.850 201 Q CB -0.502 28.210 28.738 -0.044 0.000 0.901 201 Q HN 0.452 nan 8.270 nan 0.000 0.422 202 E N 0.499 120.682 120.200 -0.028 0.000 2.077 202 E HA -0.113 4.237 4.350 0.000 0.000 0.193 202 E C 1.986 178.579 176.600 -0.010 0.000 0.989 202 E CA 1.004 57.395 56.400 -0.016 0.000 0.800 202 E CB -0.245 29.453 29.700 -0.005 0.000 0.746 202 E HN 0.102 nan 8.360 nan 0.000 0.452 203 V N 0.395 120.303 119.914 -0.010 0.000 2.295 203 V HA -0.215 3.905 4.120 0.000 0.000 0.246 203 V C 2.286 178.378 176.094 -0.004 0.000 1.049 203 V CA 1.429 63.730 62.300 0.002 0.000 1.024 203 V CB -0.448 31.378 31.823 0.005 0.000 0.648 203 V HN 0.319 nan 8.190 nan 0.000 0.447 204 L N -0.135 121.060 121.223 -0.048 0.000 2.083 204 L HA -0.160 4.180 4.340 0.000 0.000 0.209 204 L C 2.312 179.105 176.870 -0.128 0.000 1.083 204 L CA 1.784 56.557 54.840 -0.112 0.000 0.752 204 L CB -1.397 40.531 42.059 -0.218 0.000 0.899 204 L HN 0.364 nan 8.230 nan 0.000 0.433 205 K N -0.305 120.044 120.400 -0.086 0.000 1.985 205 K HA -0.136 4.184 4.320 0.000 0.000 0.210 205 K C 2.001 178.618 176.600 0.028 0.000 1.047 205 K CA 1.461 57.722 56.287 -0.043 0.000 0.932 205 K CB 0.003 32.484 32.500 -0.031 0.000 0.716 205 K HN 0.244 nan 8.250 nan 0.000 0.439 206 A N 0.421 123.259 122.820 0.030 0.000 2.024 206 A HA -0.157 4.164 4.320 0.000 0.000 0.220 206 A C 2.128 179.755 177.584 0.071 0.000 1.164 206 A CA 2.066 54.131 52.037 0.047 0.000 0.643 206 A CB -0.524 18.500 19.000 0.040 0.000 0.806 206 A HN 0.389 nan 8.150 nan 0.000 0.451 207 S N -1.391 114.370 115.700 0.100 0.000 2.357 207 S HA -0.126 4.344 4.470 0.000 0.000 0.221 207 S C 1.835 176.533 174.600 0.163 0.000 1.031 207 S CA 1.183 59.465 58.200 0.137 0.000 0.982 207 S CB -0.411 62.900 63.200 0.185 0.000 0.853 207 S HN 0.728 nan 8.310 nan 0.000 0.458 208 H N 1.820 120.887 119.070 -0.005 0.000 2.563 208 H HA 0.142 4.698 4.556 0.000 0.000 0.272 208 H C 0.845 176.171 175.328 -0.004 0.000 1.005 208 H CA 0.494 56.537 56.048 -0.008 0.000 1.171 208 H CB -0.111 29.643 29.762 -0.013 0.000 1.351 208 H HN 0.369 nan 8.280 nan 0.000 0.602 209 R N 1.168 121.724 120.500 0.094 0.000 2.853 209 R HA 0.050 4.390 4.340 0.000 0.000 0.238 209 R C -0.523 175.788 176.300 0.018 0.000 1.538 209 R CA -0.212 55.916 56.100 0.047 0.000 1.166 209 R CB -0.713 29.611 30.300 0.040 0.000 1.201 209 R HN 0.055 nan 8.270 nan 0.000 0.606 210 L N 0.000 121.220 121.223 -0.005 0.000 2.949 210 L HA 0.000 4.340 4.340 0.000 0.000 0.249 210 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 210 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 210 L HN 0.000 nan 8.230 nan 0.000 0.502