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 2j6p_1_F DATA FIRST_RESID 3 DATA SEQUENCE NYTYIKPEEL VELLDNPDSL VKAAVIDCRD SDRDCGFIVN SINMPTISCT DATA SEQUENCE EEMYEKLAKT LFEEKKELAV FHCAQSLVRA PKGANRFALA QKKLGYVLPA DATA SEQUENCE VYVLRGGWEA FYHMYGDVRP DLMYVKLGPE QKLISEEDLN SAVDH 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.425 175.510 -0.141 0.000 1.280 3 N CA 0.000 52.928 53.050 -0.202 0.000 0.885 3 N CB 0.000 38.331 38.487 -0.259 0.000 1.341 4 Y N -1.799 118.390 120.300 -0.184 0.000 2.713 4 Y HA 0.716 5.270 4.550 0.007 0.000 0.335 4 Y C -1.376 174.378 175.900 -0.244 0.000 1.222 4 Y CA -0.687 57.261 58.100 -0.254 0.000 1.061 4 Y CB 0.886 39.179 38.460 -0.279 0.000 1.314 4 Y HN 0.695 nan 8.280 nan 0.000 0.453 5 T N -1.973 112.546 114.554 -0.059 0.000 2.916 5 T HA 0.622 4.974 4.350 0.005 0.000 0.292 5 T C -1.401 173.417 174.700 0.197 0.000 1.064 5 T CA -0.864 61.267 62.100 0.051 0.000 1.011 5 T CB 1.461 70.382 68.868 0.090 0.000 1.152 5 T HN 0.571 nan 8.240 nan 0.000 0.510 6 Y N 0.549 121.048 120.300 0.330 0.000 2.309 6 Y HA 0.525 5.077 4.550 0.003 0.000 0.327 6 Y C 0.494 176.578 175.900 0.306 0.000 1.172 6 Y CA -0.961 57.326 58.100 0.312 0.000 1.280 6 Y CB 0.697 39.295 38.460 0.229 0.000 1.234 6 Y HN 0.593 nan 8.280 nan 0.000 0.512 7 I N 4.377 125.178 120.570 0.385 0.000 2.362 7 I HA 0.299 4.472 4.170 0.005 0.000 0.289 7 I C -0.866 175.376 176.117 0.208 0.000 0.994 7 I CA -0.853 60.576 61.300 0.215 0.000 1.158 7 I CB 0.627 38.656 38.000 0.048 0.000 1.315 7 I HN 0.624 nan 8.210 nan 0.000 0.451 8 K N 8.027 128.529 120.400 0.170 0.000 2.258 8 K HA 0.225 4.548 4.320 0.005 0.000 0.264 8 K C -1.895 174.811 176.600 0.178 0.000 1.007 8 K CA -1.222 55.165 56.287 0.167 0.000 0.941 8 K CB 0.076 32.657 32.500 0.135 0.000 0.966 8 K HN 0.365 nan 8.250 nan 0.000 0.480 9 P HA -0.187 nan 4.420 nan 0.000 0.217 9 P C 0.430 177.890 177.300 0.267 0.000 1.148 9 P CA 1.354 64.659 63.100 0.341 0.000 0.828 9 P CB 0.226 32.203 31.700 0.461 0.000 0.783 10 E N -0.050 120.300 120.200 0.249 0.000 2.077 10 E HA -0.182 4.170 4.350 0.005 0.000 0.193 10 E C 1.956 178.603 176.600 0.078 0.000 0.989 10 E CA 1.186 57.704 56.400 0.197 0.000 0.800 10 E CB -0.629 29.174 29.700 0.172 0.000 0.746 10 E HN 0.438 nan 8.360 nan 0.000 0.452 11 E N 0.162 120.407 120.200 0.074 0.000 2.106 11 E HA -0.177 4.176 4.350 0.005 0.000 0.192 11 E C 1.980 178.578 176.600 -0.003 0.000 0.984 11 E CA 0.593 57.008 56.400 0.026 0.000 0.806 11 E CB -0.088 29.624 29.700 0.021 0.000 0.750 11 E HN 0.107 nan 8.360 nan 0.000 0.458 12 L N 1.258 122.495 121.223 0.024 0.000 1.994 12 L HA -0.149 4.194 4.340 0.005 0.000 0.208 12 L C 2.502 179.370 176.870 -0.003 0.000 1.071 12 L CA 1.657 56.498 54.840 0.002 0.000 0.745 12 L CB -0.767 41.301 42.059 0.015 0.000 0.892 12 L HN 0.136 nan 8.230 nan 0.000 0.431 13 V N -1.523 118.381 119.914 -0.017 0.000 2.469 13 V HA -0.286 3.837 4.120 0.005 0.000 0.251 13 V C 2.315 178.362 176.094 -0.078 0.000 1.064 13 V CA 2.183 64.414 62.300 -0.115 0.000 1.066 13 V CB -0.723 30.817 31.823 -0.471 0.000 0.667 13 V HN 0.679 nan 8.190 nan 0.000 0.461 14 E N 0.113 120.283 120.200 -0.050 0.000 2.058 14 E HA -0.203 4.150 4.350 0.005 0.000 0.194 14 E C 2.172 178.754 176.600 -0.029 0.000 0.997 14 E CA 2.160 58.541 56.400 -0.030 0.000 0.801 14 E CB -0.249 29.442 29.700 -0.016 0.000 0.746 14 E HN 0.757 nan 8.360 nan 0.000 0.450 15 L N 0.533 121.735 121.223 -0.035 0.000 2.083 15 L HA -0.198 4.145 4.340 0.005 0.000 0.209 15 L C 2.532 179.386 176.870 -0.026 0.000 1.083 15 L CA 0.772 55.590 54.840 -0.036 0.000 0.752 15 L CB -0.415 41.612 42.059 -0.052 0.000 0.899 15 L HN 0.209 nan 8.230 nan 0.000 0.433 16 L N -0.559 120.650 121.223 -0.022 0.000 2.156 16 L HA -0.147 4.196 4.340 0.005 0.000 0.208 16 L C 2.074 178.942 176.870 -0.003 0.000 1.095 16 L CA 0.877 55.713 54.840 -0.007 0.000 0.770 16 L CB -0.469 41.599 42.059 0.014 0.000 0.914 16 L HN 0.287 nan 8.230 nan 0.000 0.439 17 D N -0.262 120.131 120.400 -0.013 0.000 2.162 17 D HA -0.087 4.556 4.640 0.005 0.000 0.203 17 D C 0.828 177.125 176.300 -0.005 0.000 0.967 17 D CA 0.440 54.434 54.000 -0.009 0.000 0.840 17 D CB -0.312 40.477 40.800 -0.018 0.000 0.972 17 D HN 0.199 nan 8.370 nan 0.000 0.482 18 N N 1.964 120.659 118.700 -0.008 0.000 2.315 18 N HA -0.063 4.680 4.740 0.005 0.000 0.270 18 N C -1.662 173.845 175.510 -0.006 0.000 1.329 18 N CA -0.600 52.446 53.050 -0.007 0.000 0.860 18 N CB 1.403 39.884 38.487 -0.010 0.000 1.095 18 N HN 0.026 nan 8.380 nan 0.000 0.487 19 P HA -0.089 nan 4.420 nan 0.000 0.229 19 P C 0.368 177.664 177.300 -0.007 0.000 1.160 19 P CA 0.875 63.972 63.100 -0.004 0.000 0.777 19 P CB 0.323 32.022 31.700 -0.002 0.000 0.814 20 D N -0.010 120.386 120.400 -0.007 0.000 2.107 20 D HA -0.096 4.547 4.640 0.005 0.000 0.204 20 D C 1.929 178.224 176.300 -0.009 0.000 0.978 20 D CA 1.111 55.106 54.000 -0.007 0.000 0.852 20 D CB -0.665 40.132 40.800 -0.005 0.000 1.008 20 D HN -0.156 nan 8.370 nan 0.000 0.458 21 S N -0.962 114.733 115.700 -0.009 0.000 2.603 21 S HA 0.098 4.571 4.470 0.005 0.000 0.229 21 S C 1.689 176.280 174.600 -0.015 0.000 0.972 21 S CA -0.117 58.076 58.200 -0.011 0.000 0.935 21 S CB -0.418 62.774 63.200 -0.013 0.000 0.769 21 S HN 0.284 nan 8.310 nan 0.000 0.536 22 L N 0.821 122.035 121.223 -0.015 0.000 2.095 22 L HA -0.018 4.325 4.340 0.005 0.000 0.204 22 L C 2.235 179.092 176.870 -0.021 0.000 1.080 22 L CA 1.243 56.072 54.840 -0.018 0.000 0.759 22 L CB -0.324 41.726 42.059 -0.014 0.000 0.914 22 L HN 0.384 nan 8.230 nan 0.000 0.439 23 V N -3.423 116.479 119.914 -0.019 0.000 3.217 23 V HA -0.121 4.002 4.120 0.005 0.000 0.264 23 V C 1.752 177.833 176.094 -0.021 0.000 1.135 23 V CA 0.934 63.221 62.300 -0.023 0.000 1.142 23 V CB -0.803 31.006 31.823 -0.023 0.000 0.754 23 V HN 0.388 nan 8.190 nan 0.000 0.484 24 K N 1.574 121.966 120.400 -0.013 0.000 2.487 24 K HA 0.539 4.862 4.320 0.005 0.000 0.192 24 K C 0.633 177.235 176.600 0.004 0.000 1.027 24 K CA 0.673 56.959 56.287 -0.003 0.000 1.054 24 K CB 0.286 32.789 32.500 0.005 0.000 0.824 24 K HN 0.598 nan 8.250 nan 0.000 0.510 25 A N 1.242 124.056 122.820 -0.011 0.000 2.371 25 A HA 0.748 5.070 4.320 0.005 0.000 0.311 25 A C -1.127 176.434 177.584 -0.037 0.000 1.068 25 A CA -0.726 51.302 52.037 -0.016 0.000 0.744 25 A CB 1.491 20.474 19.000 -0.028 0.000 1.239 25 A HN 0.145 nan 8.150 nan 0.000 0.435 26 A N 1.297 124.086 122.820 -0.051 0.000 2.365 26 A HA 0.734 5.057 4.320 0.005 0.000 0.318 26 A C -0.989 176.501 177.584 -0.156 0.000 1.091 26 A CA -0.503 51.470 52.037 -0.107 0.000 0.763 26 A CB 1.441 20.362 19.000 -0.132 0.000 1.248 26 A HN 1.208 nan 8.150 nan 0.000 0.442 27 V N 2.883 122.699 119.914 -0.165 0.000 2.378 27 V HA 0.365 4.488 4.120 0.005 0.000 0.288 27 V C -0.776 175.160 176.094 -0.263 0.000 1.016 27 V CA -0.091 62.112 62.300 -0.162 0.000 0.840 27 V CB 1.042 32.830 31.823 -0.058 0.000 0.994 27 V HN 0.682 nan 8.190 nan 0.000 0.431 28 I N 4.112 124.416 120.570 -0.444 0.000 2.328 28 I HA 0.336 4.509 4.170 0.005 0.000 0.287 28 I C -0.008 175.816 176.117 -0.489 0.000 1.012 28 I CA -0.054 60.900 61.300 -0.578 0.000 1.195 28 I CB 1.261 38.600 38.000 -1.102 0.000 1.350 28 I HN 0.463 nan 8.210 nan 0.000 0.464 29 D N 5.736 125.887 120.400 -0.416 0.000 2.339 29 D HA 0.178 4.821 4.640 0.005 0.000 0.241 29 D C 0.155 176.251 176.300 -0.339 0.000 1.183 29 D CA -0.234 53.446 54.000 -0.534 0.000 0.859 29 D CB 1.129 41.733 40.800 -0.326 0.000 1.067 29 D HN 0.564 nan 8.370 nan 0.000 0.484 30 C N 4.249 123.374 119.300 -0.291 0.000 2.754 30 C HA 0.259 4.722 4.460 0.005 0.000 0.276 30 C C 1.192 176.138 174.990 -0.074 0.000 1.264 30 C CA -0.443 58.513 59.018 -0.104 0.000 1.700 30 C CB -1.401 26.344 27.740 0.008 0.000 1.885 30 C HN 0.471 nan 8.230 nan 0.000 0.607 31 R N 1.839 122.273 120.500 -0.111 0.000 2.822 31 R HA 0.330 4.673 4.340 0.005 0.000 0.277 31 R C 0.673 176.934 176.300 -0.066 0.000 1.102 31 R CA 0.722 56.787 56.100 -0.059 0.000 1.207 31 R CB 0.428 30.694 30.300 -0.057 0.000 1.139 31 R HN 0.592 nan 8.270 nan 0.000 0.557 32 D N -1.851 118.522 120.400 -0.045 0.000 3.041 32 D HA -0.012 4.631 4.640 0.005 0.000 0.201 32 D C 0.802 177.072 176.300 -0.050 0.000 1.432 32 D CA -0.040 53.932 54.000 -0.047 0.000 1.469 32 D CB -0.392 40.394 40.800 -0.024 0.000 1.051 32 D HN 0.342 nan 8.370 nan 0.000 0.203 33 S N -0.165 115.516 115.700 -0.031 0.000 2.527 33 S HA -0.051 4.422 4.470 0.005 0.000 0.222 33 S C 0.952 175.536 174.600 -0.026 0.000 0.985 33 S CA 0.780 58.963 58.200 -0.029 0.000 0.921 33 S CB -0.464 62.726 63.200 -0.016 0.000 0.772 33 S HN 0.457 nan 8.310 nan 0.000 0.529 34 D N 1.989 122.375 120.400 -0.023 0.000 2.349 34 D HA -0.038 4.605 4.640 0.005 0.000 0.214 34 D C 1.816 178.087 176.300 -0.050 0.000 1.063 34 D CA -0.132 53.858 54.000 -0.017 0.000 0.847 34 D CB -0.442 40.365 40.800 0.012 0.000 0.933 34 D HN 0.658 nan 8.370 nan 0.000 0.513 35 R N 1.073 121.526 120.500 -0.078 0.000 2.105 35 R HA -0.133 4.210 4.340 0.005 0.000 0.239 35 R C 0.439 176.670 176.300 -0.115 0.000 1.135 35 R CA 1.332 57.354 56.100 -0.130 0.000 0.967 35 R CB -0.585 29.607 30.300 -0.180 0.000 0.861 35 R HN -0.091 nan 8.270 nan 0.000 0.442 36 D N 0.405 120.765 120.400 -0.066 0.000 2.363 36 D HA 0.031 4.674 4.640 0.005 0.000 0.226 36 D C 1.346 177.675 176.300 0.048 0.000 1.020 36 D CA 0.197 54.216 54.000 0.031 0.000 0.892 36 D CB -0.163 40.645 40.800 0.013 0.000 0.900 36 D HN 0.272 nan 8.370 nan 0.000 0.531 37 C N 0.492 119.769 119.300 -0.039 0.000 2.401 37 C HA 0.188 4.651 4.460 0.005 0.000 0.276 37 C C 1.506 176.431 174.990 -0.107 0.000 1.233 37 C CA 1.106 60.088 59.018 -0.060 0.000 1.753 37 C CB -0.759 26.964 27.740 -0.027 0.000 2.029 37 C HN 0.487 nan 8.230 nan 0.000 0.478 38 G N -1.537 107.096 108.800 -0.279 0.000 2.355 38 G HA2 0.514 4.477 3.960 0.005 0.000 0.296 38 G HA3 0.514 4.477 3.960 0.005 0.000 0.296 38 G C -1.359 172.965 174.900 -0.961 0.000 1.507 38 G CA -0.240 44.624 45.100 -0.393 0.000 0.823 38 G HN 0.506 nan 8.290 nan 0.000 0.569 39 F N -1.316 118.271 119.950 -0.604 0.000 2.741 39 F HA 0.750 5.280 4.527 0.005 0.000 0.311 39 F C -0.756 175.094 175.800 0.083 0.000 1.149 39 F CA -1.646 56.024 58.000 -0.550 0.000 0.930 39 F CB 0.776 39.588 39.000 -0.313 0.000 1.312 39 F HN 0.494 nan 8.300 nan 0.000 0.450 40 I N 2.460 123.234 120.570 0.341 0.000 2.648 40 I HA 0.206 4.379 4.170 0.005 0.000 0.284 40 I C 0.286 176.522 176.117 0.198 0.000 1.153 40 I CA -0.476 60.999 61.300 0.292 0.000 1.426 40 I CB 1.176 39.274 38.000 0.163 0.000 1.381 40 I HN 0.616 nan 8.210 nan 0.000 0.571 41 V N 8.495 128.355 119.914 -0.090 0.000 2.740 41 V HA 0.005 4.128 4.120 0.005 0.000 0.303 41 V C 0.714 176.727 176.094 -0.134 0.000 1.054 41 V CA -0.182 61.905 62.300 -0.355 0.000 1.106 41 V CB 0.232 31.414 31.823 -1.068 0.000 0.957 41 V HN 1.055 nan 8.190 nan 0.000 0.486 42 N N 2.599 121.241 118.700 -0.097 0.000 2.693 42 N HA -0.179 4.564 4.740 0.005 0.000 0.249 42 N C 0.355 175.822 175.510 -0.073 0.000 1.119 42 N CA 1.002 54.003 53.050 -0.082 0.000 0.717 42 N CB -1.677 36.759 38.487 -0.085 0.000 1.071 42 N HN 0.966 nan 8.380 nan 0.000 0.555 43 S N 0.009 115.685 115.700 -0.039 0.000 2.568 43 S HA 0.439 4.912 4.470 0.005 0.000 0.282 43 S C 0.618 175.137 174.600 -0.135 0.000 1.338 43 S CA -0.496 57.664 58.200 -0.068 0.000 1.045 43 S CB 1.214 64.421 63.200 0.011 0.000 0.873 43 S HN 0.270 nan 8.310 nan 0.000 0.516 44 I N 2.200 122.663 120.570 -0.178 0.000 2.353 44 I HA 0.243 4.416 4.170 0.005 0.000 0.293 44 I C -0.069 175.914 176.117 -0.224 0.000 0.992 44 I CA -0.664 60.519 61.300 -0.194 0.000 1.268 44 I CB 0.842 38.720 38.000 -0.203 0.000 1.387 44 I HN 0.545 nan 8.210 nan 0.000 0.478 45 N N 6.522 125.096 118.700 -0.210 0.000 2.406 45 N HA 0.279 5.021 4.740 0.005 0.000 0.251 45 N C -0.717 174.681 175.510 -0.188 0.000 1.069 45 N CA -0.183 52.742 53.050 -0.209 0.000 0.947 45 N CB 1.047 39.416 38.487 -0.197 0.000 1.111 45 N HN 0.451 nan 8.380 nan 0.000 0.497 46 M N 4.678 124.167 119.600 -0.185 0.000 2.325 46 M HA 0.316 4.798 4.480 0.005 0.000 0.305 46 M C -2.431 173.814 176.300 -0.091 0.000 1.047 46 M CA -2.154 53.045 55.300 -0.167 0.000 0.981 46 M CB 1.269 33.764 32.600 -0.174 0.000 1.307 46 M HN 0.135 nan 8.290 nan 0.000 0.418 47 P HA 0.085 nan 4.420 nan 0.000 0.264 47 P C 0.395 177.705 177.300 0.016 0.000 1.236 47 P CA 0.230 63.302 63.100 -0.046 0.000 0.811 47 P CB 0.395 32.060 31.700 -0.058 0.000 0.840 48 T N 3.675 118.268 114.554 0.065 0.000 2.685 48 T HA -0.201 4.152 4.350 0.005 0.000 0.268 48 T C 1.615 176.374 174.700 0.098 0.000 1.034 48 T CA 1.032 63.214 62.100 0.137 0.000 1.149 48 T CB -0.519 68.415 68.868 0.110 0.000 0.860 48 T HN 0.421 nan 8.240 nan 0.000 0.449 49 I N 1.219 121.820 120.570 0.052 0.000 2.454 49 I HA -0.166 4.007 4.170 0.005 0.000 0.254 49 I C 1.715 177.854 176.117 0.038 0.000 1.156 49 I CA 1.581 62.905 61.300 0.040 0.000 1.433 49 I CB -0.031 37.982 38.000 0.022 0.000 1.082 49 I HN 0.318 nan 8.210 nan 0.000 0.432 50 S N -1.698 114.019 115.700 0.028 0.000 2.666 50 S HA 0.194 4.667 4.470 0.005 0.000 0.239 50 S C 0.570 175.179 174.600 0.015 0.000 1.031 50 S CA -0.622 57.587 58.200 0.016 0.000 1.015 50 S CB -0.755 62.441 63.200 -0.007 0.000 0.981 50 S HN 0.310 nan 8.310 nan 0.000 0.547 51 C N 3.957 123.273 119.300 0.026 0.000 2.652 51 C HA 0.663 5.126 4.460 0.005 0.000 0.412 51 C C 1.270 176.329 174.990 0.115 0.000 1.294 51 C CA -0.200 58.806 59.018 -0.020 0.000 2.127 51 C CB 0.136 27.730 27.740 -0.243 0.000 2.691 51 C HN 0.707 nan 8.230 nan 0.000 0.615 52 T N -0.884 113.712 114.554 0.071 0.000 2.940 52 T HA 0.324 4.677 4.350 0.005 0.000 0.288 52 T C 0.835 175.675 174.700 0.234 0.000 1.045 52 T CA -0.569 61.612 62.100 0.135 0.000 1.018 52 T CB 1.232 70.138 68.868 0.063 0.000 1.151 52 T HN 0.753 nan 8.240 nan 0.000 0.529 53 E N 0.290 120.615 120.200 0.209 0.000 2.086 53 E HA -0.285 4.068 4.350 0.005 0.000 0.200 53 E C 1.821 178.544 176.600 0.204 0.000 1.012 53 E CA 1.866 58.400 56.400 0.223 0.000 0.812 53 E CB -0.070 29.691 29.700 0.102 0.000 0.743 53 E HN 0.858 nan 8.360 nan 0.000 0.453 54 E N -0.352 119.918 120.200 0.116 0.000 2.153 54 E HA -0.205 4.148 4.350 0.005 0.000 0.194 54 E C 2.072 178.719 176.600 0.077 0.000 0.988 54 E CA 1.065 57.515 56.400 0.083 0.000 0.811 54 E CB 0.005 29.733 29.700 0.047 0.000 0.746 54 E HN 0.350 nan 8.360 nan 0.000 0.466 55 M N -0.757 118.865 119.600 0.037 0.000 2.159 55 M HA -0.172 4.311 4.480 0.005 0.000 0.263 55 M C 1.594 177.862 176.300 -0.055 0.000 1.063 55 M CA 1.397 56.655 55.300 -0.070 0.000 1.110 55 M CB -0.143 32.334 32.600 -0.206 0.000 1.374 55 M HN 0.219 nan 8.290 nan 0.000 0.411 56 Y N 0.277 120.656 120.300 0.131 0.000 2.243 56 Y HA -0.130 4.423 4.550 0.005 0.000 0.293 56 Y C 2.263 178.292 175.900 0.214 0.000 1.124 56 Y CA 1.031 59.270 58.100 0.232 0.000 1.159 56 Y CB -0.368 38.225 38.460 0.222 0.000 1.008 56 Y HN 0.249 nan 8.280 nan 0.000 0.527 57 E N 0.665 121.026 120.200 0.267 0.000 2.065 57 E HA -0.274 4.079 4.350 0.005 0.000 0.201 57 E C 1.995 178.703 176.600 0.181 0.000 1.016 57 E CA 1.772 58.274 56.400 0.169 0.000 0.818 57 E CB -0.228 29.533 29.700 0.101 0.000 0.749 57 E HN 0.463 nan 8.360 nan 0.000 0.453 58 K N 0.589 121.074 120.400 0.142 0.000 2.057 58 K HA -0.095 4.228 4.320 0.005 0.000 0.207 58 K C 2.328 179.018 176.600 0.149 0.000 1.049 58 K CA 0.639 56.998 56.287 0.119 0.000 0.931 58 K CB -0.217 32.321 32.500 0.065 0.000 0.714 58 K HN 0.150 nan 8.250 nan 0.000 0.440 59 L N 1.073 122.402 121.223 0.176 0.000 1.970 59 L HA -0.238 4.105 4.340 0.005 0.000 0.212 59 L C 2.455 179.560 176.870 0.391 0.000 1.071 59 L CA 1.812 56.791 54.840 0.231 0.000 0.751 59 L CB -0.788 41.412 42.059 0.235 0.000 0.889 59 L HN 0.193 nan 8.230 nan 0.000 0.432 60 A N -0.138 123.013 122.820 0.552 0.000 1.903 60 A HA -0.326 3.997 4.320 0.005 0.000 0.219 60 A C 2.392 180.121 177.584 0.241 0.000 1.191 60 A CA 2.372 54.661 52.037 0.421 0.000 0.638 60 A CB -0.710 18.371 19.000 0.135 0.000 0.823 60 A HN 0.459 nan 8.150 nan 0.000 0.451 61 K N -1.325 119.234 120.400 0.266 0.000 2.009 61 K HA -0.157 4.166 4.320 0.005 0.000 0.210 61 K C 2.190 178.853 176.600 0.106 0.000 1.049 61 K CA 2.011 58.408 56.287 0.184 0.000 0.929 61 K CB -0.502 32.141 32.500 0.237 0.000 0.714 61 K HN 0.516 nan 8.250 nan 0.000 0.440 62 T N 2.252 116.877 114.554 0.118 0.000 2.684 62 T HA -0.152 4.201 4.350 0.005 0.000 0.267 62 T C 1.896 176.627 174.700 0.050 0.000 1.036 62 T CA 1.469 63.611 62.100 0.069 0.000 1.148 62 T CB -0.170 68.729 68.868 0.052 0.000 0.863 62 T HN 0.166 nan 8.240 nan 0.000 0.436 63 L N -0.323 120.958 121.223 0.097 0.000 2.027 63 L HA -0.000 4.343 4.340 0.005 0.000 0.206 63 L C 2.269 179.165 176.870 0.044 0.000 1.074 63 L CA 1.190 56.080 54.840 0.082 0.000 0.745 63 L CB -0.663 41.494 42.059 0.164 0.000 0.898 63 L HN 0.178 nan 8.230 nan 0.000 0.433 64 F N 1.613 121.467 119.950 -0.159 0.000 2.043 64 F HA -0.330 4.199 4.527 0.004 0.000 0.297 64 F C 2.530 178.219 175.800 -0.184 0.000 1.118 64 F CA 2.014 59.832 58.000 -0.303 0.000 1.202 64 F CB -0.233 38.250 39.000 -0.863 0.000 0.965 64 F HN 0.047 nan 8.300 nan 0.000 0.482 65 E N 0.741 120.834 120.200 -0.178 0.000 2.055 65 E HA -0.285 4.068 4.350 0.005 0.000 0.209 65 E C 1.980 178.443 176.600 -0.229 0.000 1.036 65 E CA 2.154 58.434 56.400 -0.201 0.000 0.849 65 E CB -1.038 28.627 29.700 -0.058 0.000 0.767 65 E HN 0.630 nan 8.360 nan 0.000 0.461 66 E N 0.571 120.691 120.200 -0.133 0.000 2.533 66 E HA -0.081 4.272 4.350 0.005 0.000 0.201 66 E C 0.063 176.593 176.600 -0.116 0.000 1.097 66 E CA 0.270 56.609 56.400 -0.101 0.000 0.887 66 E CB -0.101 29.565 29.700 -0.057 0.000 0.855 66 E HN 0.147 nan 8.360 nan 0.000 0.540 67 K N 0.031 120.319 120.400 -0.187 0.000 3.391 67 K HA -0.145 4.178 4.320 0.005 0.000 0.307 67 K C -0.496 176.060 176.600 -0.074 0.000 1.304 67 K CA 0.686 56.873 56.287 -0.166 0.000 0.904 67 K CB -0.765 31.657 32.500 -0.131 0.000 1.293 67 K HN 0.009 nan 8.250 nan 0.000 0.470 68 K N 0.907 121.287 120.400 -0.033 0.000 2.355 68 K HA 0.048 4.371 4.320 0.005 0.000 0.270 68 K C 0.681 177.320 176.600 0.066 0.000 1.003 68 K CA 0.361 56.659 56.287 0.019 0.000 0.957 68 K CB 0.663 33.184 32.500 0.035 0.000 0.939 68 K HN 0.234 nan 8.250 nan 0.000 0.482 69 E N 0.512 120.760 120.200 0.080 0.000 2.453 69 E HA 0.100 4.453 4.350 0.005 0.000 0.211 69 E C -0.533 176.179 176.600 0.187 0.000 0.897 69 E CA 0.117 56.589 56.400 0.119 0.000 1.063 69 E CB 0.439 30.190 29.700 0.085 0.000 1.080 69 E HN 0.288 nan 8.360 nan 0.000 0.512 70 L N 0.246 121.570 121.223 0.169 0.000 2.438 70 L HA 0.614 4.957 4.340 0.005 0.000 0.270 70 L C -0.891 176.090 176.870 0.186 0.000 0.972 70 L CA -0.968 54.024 54.840 0.253 0.000 0.831 70 L CB 2.115 44.244 42.059 0.117 0.000 1.273 70 L HN -0.193 nan 8.230 nan 0.000 0.405 71 A N 3.042 126.025 122.820 0.273 0.000 2.267 71 A HA 0.778 5.101 4.320 0.005 0.000 0.315 71 A C -0.565 177.132 177.584 0.189 0.000 1.297 71 A CA -0.539 51.553 52.037 0.093 0.000 0.865 71 A CB 0.901 19.945 19.000 0.074 0.000 1.165 71 A HN 0.439 nan 8.150 nan 0.000 0.513 72 V N 3.879 123.794 119.914 0.001 0.000 2.318 72 V HA 0.316 4.439 4.120 0.005 0.000 0.271 72 V C -0.760 175.285 176.094 -0.081 0.000 1.030 72 V CA -0.195 62.158 62.300 0.088 0.000 0.844 72 V CB 0.071 31.919 31.823 0.042 0.000 1.015 72 V HN 0.691 nan 8.190 nan 0.000 0.460 73 F N 4.844 124.783 119.950 -0.019 0.000 2.396 73 F HA 0.619 5.149 4.527 0.005 0.000 0.343 73 F C 0.524 176.328 175.800 0.006 0.000 1.104 73 F CA -0.152 57.801 58.000 -0.077 0.000 1.161 73 F CB 0.856 39.776 39.000 -0.134 0.000 1.146 73 F HN 0.771 nan 8.300 nan 0.000 0.522 74 H N 0.680 119.798 119.070 0.081 0.000 3.016 74 H HA 0.705 5.263 4.556 0.005 0.000 0.362 74 H C -0.750 174.643 175.328 0.108 0.000 1.233 74 H CA -1.526 54.586 56.048 0.105 0.000 1.124 74 H CB 0.988 30.808 29.762 0.095 0.000 1.850 74 H HN 0.711 nan 8.280 nan 0.000 0.549 75 C N 0.424 119.861 119.300 0.228 0.000 4.212 75 C HA 0.945 5.408 4.460 0.005 0.000 0.235 75 C C 2.051 177.262 174.990 0.368 0.000 3.607 75 C CA 0.233 59.354 59.018 0.171 0.000 1.820 75 C CB 0.715 28.513 27.740 0.096 0.000 4.340 75 C HN 1.004 nan 8.230 nan 0.000 0.498 76 A N -0.148 122.827 122.820 0.258 0.000 1.878 76 A HA 0.099 4.422 4.320 0.005 0.000 0.213 76 A C 2.010 179.761 177.584 0.278 0.000 1.192 76 A CA 1.319 53.536 52.037 0.300 0.000 0.619 76 A CB -0.688 18.431 19.000 0.199 0.000 0.837 76 A HN 0.866 nan 8.150 nan 0.000 0.446 77 Q N -1.357 118.566 119.800 0.205 0.000 2.214 77 Q HA 0.215 4.558 4.340 0.005 0.000 0.229 77 Q C -0.161 175.947 176.000 0.181 0.000 0.835 77 Q CA 0.395 56.303 55.803 0.176 0.000 0.953 77 Q CB 0.907 29.721 28.738 0.127 0.000 1.131 77 Q HN 0.439 nan 8.270 nan 0.000 0.501 78 S N 0.515 116.331 115.700 0.193 0.000 3.641 78 S HA -0.163 4.310 4.470 0.005 0.000 0.346 78 S C 0.638 175.347 174.600 0.182 0.000 1.074 78 S CA 0.461 58.776 58.200 0.191 0.000 1.026 78 S CB -1.343 62.004 63.200 0.246 0.000 0.908 78 S HN 0.417 nan 8.310 nan 0.000 0.479 79 L N -1.587 119.721 121.223 0.142 0.000 2.537 79 L HA 0.179 4.522 4.340 0.005 0.000 0.224 79 L C 1.693 178.626 176.870 0.105 0.000 1.065 79 L CA 0.419 55.336 54.840 0.129 0.000 0.860 79 L CB 0.147 42.266 42.059 0.100 0.000 1.086 79 L HN 0.356 nan 8.230 nan 0.000 0.482 80 V N -1.098 118.868 119.914 0.086 0.000 3.134 80 V HA 0.075 4.198 4.120 0.005 0.000 0.222 80 V C 2.145 178.271 176.094 0.053 0.000 1.247 80 V CA 0.327 62.667 62.300 0.067 0.000 1.281 80 V CB 0.027 31.886 31.823 0.059 0.000 1.169 80 V HN 0.141 nan 8.190 nan 0.000 0.512 81 R N 0.590 121.124 120.500 0.057 0.000 2.073 81 R HA 0.064 4.407 4.340 0.005 0.000 0.229 81 R C 2.333 178.658 176.300 0.041 0.000 1.120 81 R CA 1.400 57.529 56.100 0.050 0.000 0.967 81 R CB -0.449 29.882 30.300 0.052 0.000 0.862 81 R HN 0.520 nan 8.270 nan 0.000 0.436 82 A N 1.666 124.511 122.820 0.042 0.000 1.873 82 A HA -0.024 4.299 4.320 0.005 0.000 0.215 82 A C -0.564 176.939 177.584 -0.135 0.000 1.186 82 A CA 0.879 52.931 52.037 0.026 0.000 0.616 82 A CB -1.248 17.793 19.000 0.069 0.000 0.823 82 A HN 0.146 nan 8.150 nan 0.000 0.442 83 P HA -0.171 nan 4.420 nan 0.000 0.218 83 P C 1.436 178.622 177.300 -0.189 0.000 1.148 83 P CA 1.750 64.649 63.100 -0.334 0.000 0.822 83 P CB -0.025 31.646 31.700 -0.047 0.000 0.784 84 K N -0.222 120.127 120.400 -0.085 0.000 2.103 84 K HA -0.034 4.289 4.320 0.005 0.000 0.204 84 K C 2.235 178.753 176.600 -0.137 0.000 1.052 84 K CA 1.460 57.705 56.287 -0.071 0.000 0.945 84 K CB -1.064 31.426 32.500 -0.017 0.000 0.722 84 K HN 0.002 nan 8.250 nan 0.000 0.443 85 G N 0.814 109.568 108.800 -0.077 0.000 2.491 85 G HA2 -0.339 3.624 3.960 0.005 0.000 0.218 85 G HA3 -0.339 3.624 3.960 0.005 0.000 0.218 85 G C 1.616 176.266 174.900 -0.416 0.000 1.180 85 G CA 1.165 46.265 45.100 0.001 0.000 0.774 85 G HN 0.458 nan 8.290 nan 0.000 0.562 86 A N 1.147 123.474 122.820 -0.822 0.000 1.877 86 A HA -0.129 4.194 4.320 0.005 0.000 0.216 86 A C 2.324 179.694 177.584 -0.356 0.000 1.186 86 A CA 2.029 53.469 52.037 -0.994 0.000 0.620 86 A CB -0.553 17.884 19.000 -0.939 0.000 0.822 86 A HN 0.368 nan 8.150 nan 0.000 0.443 87 N N -0.110 118.479 118.700 -0.185 0.000 2.069 87 N HA -0.164 4.579 4.740 0.005 0.000 0.191 87 N C 1.852 177.247 175.510 -0.190 0.000 1.031 87 N CA 1.618 54.612 53.050 -0.093 0.000 0.852 87 N CB -0.454 38.006 38.487 -0.045 0.000 1.018 87 N HN 0.539 nan 8.380 nan 0.000 0.423 88 R N -0.463 119.841 120.500 -0.328 0.000 2.075 88 R HA -0.044 4.299 4.340 0.005 0.000 0.232 88 R C 2.067 178.146 176.300 -0.367 0.000 1.126 88 R CA 0.674 56.481 56.100 -0.489 0.000 0.963 88 R CB -0.478 29.225 30.300 -0.995 0.000 0.858 88 R HN 0.181 nan 8.270 nan 0.000 0.435 89 F N 1.716 121.427 119.950 -0.398 0.000 2.095 89 F HA -0.208 4.321 4.527 0.004 0.000 0.298 89 F C 2.324 178.097 175.800 -0.044 0.000 1.104 89 F CA 1.505 59.466 58.000 -0.065 0.000 1.232 89 F CB -0.501 38.528 39.000 0.048 0.000 0.987 89 F HN -0.011 nan 8.300 nan 0.000 0.475 90 A N 0.409 123.148 122.820 -0.136 0.000 1.940 90 A HA -0.167 4.156 4.320 0.005 0.000 0.219 90 A C 2.400 179.864 177.584 -0.198 0.000 1.176 90 A CA 1.677 53.610 52.037 -0.174 0.000 0.631 90 A CB -1.173 17.779 19.000 -0.081 0.000 0.814 90 A HN 0.555 nan 8.150 nan 0.000 0.446 91 L N -0.847 120.271 121.223 -0.175 0.000 2.027 91 L HA -0.154 4.189 4.340 0.005 0.000 0.206 91 L C 2.924 179.699 176.870 -0.158 0.000 1.074 91 L CA 1.465 56.215 54.840 -0.150 0.000 0.745 91 L CB -0.573 41.404 42.059 -0.138 0.000 0.898 91 L HN 0.441 nan 8.230 nan 0.000 0.433 92 A N -0.729 121.990 122.820 -0.169 0.000 1.940 92 A HA -0.276 4.047 4.320 0.005 0.000 0.219 92 A C 2.095 179.556 177.584 -0.204 0.000 1.176 92 A CA 1.700 53.654 52.037 -0.139 0.000 0.631 92 A CB -0.452 18.521 19.000 -0.046 0.000 0.814 92 A HN 0.591 nan 8.150 nan 0.000 0.446 93 Q N -0.785 118.834 119.800 -0.303 0.000 2.046 93 Q HA -0.164 4.178 4.340 0.005 0.000 0.200 93 Q C 2.278 178.139 176.000 -0.231 0.000 0.975 93 Q CA 1.516 57.166 55.803 -0.254 0.000 0.836 93 Q CB -0.217 28.340 28.738 -0.303 0.000 0.896 93 Q HN 0.704 nan 8.270 nan 0.000 0.428 94 K N 1.546 121.830 120.400 -0.194 0.000 2.001 94 K HA -0.258 4.065 4.320 0.005 0.000 0.214 94 K C 2.127 178.619 176.600 -0.180 0.000 1.050 94 K CA 1.759 57.947 56.287 -0.165 0.000 0.934 94 K CB -0.166 32.256 32.500 -0.130 0.000 0.718 94 K HN -0.010 nan 8.250 nan 0.000 0.443 95 K N 0.767 121.067 120.400 -0.168 0.000 2.059 95 K HA -0.165 4.158 4.320 0.005 0.000 0.212 95 K C 1.885 178.346 176.600 -0.232 0.000 1.050 95 K CA 1.814 58.003 56.287 -0.164 0.000 0.927 95 K CB -0.178 32.247 32.500 -0.124 0.000 0.714 95 K HN 0.246 nan 8.250 nan 0.000 0.447 96 L N 0.273 121.298 121.223 -0.330 0.000 2.591 96 L HA 0.160 4.503 4.340 0.005 0.000 0.228 96 L C 0.845 177.267 176.870 -0.747 0.000 1.133 96 L CA 0.257 54.776 54.840 -0.535 0.000 0.880 96 L CB -0.168 41.497 42.059 -0.657 0.000 1.033 96 L HN 0.559 nan 8.230 nan 0.000 0.450 97 G N 0.252 108.753 108.800 -0.499 0.000 2.338 97 G HA2 -0.310 3.653 3.960 0.005 0.000 0.296 97 G HA3 -0.310 3.653 3.960 0.005 0.000 0.296 97 G C -0.264 174.335 174.900 -0.502 0.000 1.040 97 G CA -0.044 44.809 45.100 -0.411 0.000 1.004 97 G HN 0.426 nan 8.290 nan 0.000 0.509 98 Y N -1.829 118.317 120.300 -0.256 0.000 2.420 98 Y HA 0.465 5.018 4.550 0.004 0.000 0.334 98 Y C 1.416 177.235 175.900 -0.135 0.000 1.094 98 Y CA -0.823 57.113 58.100 -0.273 0.000 1.126 98 Y CB 1.869 40.143 38.460 -0.309 0.000 1.217 98 Y HN 0.249 nan 8.280 nan 0.000 0.462 99 V N -0.858 119.129 119.914 0.122 0.000 3.605 99 V HA 0.351 4.474 4.120 0.005 0.000 0.284 99 V C -0.096 176.086 176.094 0.147 0.000 1.386 99 V CA -0.041 62.316 62.300 0.094 0.000 1.053 99 V CB -0.132 31.735 31.823 0.072 0.000 0.857 99 V HN 0.537 nan 8.190 nan 0.000 0.436 100 L N 2.071 123.425 121.223 0.218 0.000 2.370 100 L HA 0.607 4.950 4.340 0.005 0.000 0.266 100 L C -2.541 174.495 176.870 0.277 0.000 1.002 100 L CA -2.074 52.909 54.840 0.239 0.000 0.818 100 L CB 2.831 45.027 42.059 0.229 0.000 1.325 100 L HN -0.067 nan 8.230 nan 0.000 0.418 101 P HA 0.050 nan 4.420 nan 0.000 0.269 101 P C -0.675 176.797 177.300 0.287 0.000 1.217 101 P CA -0.260 63.009 63.100 0.283 0.000 0.783 101 P CB 0.756 32.641 31.700 0.308 0.000 0.898 102 A N 1.963 124.934 122.820 0.251 0.000 2.346 102 A HA 0.401 4.724 4.320 0.005 0.000 0.252 102 A C -0.167 177.497 177.584 0.134 0.000 1.089 102 A CA -0.352 51.773 52.037 0.147 0.000 0.797 102 A CB 0.109 19.182 19.000 0.120 0.000 1.047 102 A HN 0.361 nan 8.150 nan 0.000 0.494 103 V N 1.345 121.178 119.914 -0.135 0.000 2.448 103 V HA 0.474 4.597 4.120 0.005 0.000 0.295 103 V C -1.132 174.801 176.094 -0.268 0.000 1.025 103 V CA -0.182 62.140 62.300 0.038 0.000 0.859 103 V CB 0.465 32.382 31.823 0.157 0.000 0.988 103 V HN 0.749 nan 8.190 nan 0.000 0.431 104 Y N 2.399 122.834 120.300 0.225 0.000 2.536 104 Y HA 0.698 5.250 4.550 0.004 0.000 0.347 104 Y C -0.122 175.822 175.900 0.073 0.000 1.000 104 Y CA -1.198 56.987 58.100 0.143 0.000 1.051 104 Y CB 2.238 40.778 38.460 0.132 0.000 1.259 104 Y HN 0.322 nan 8.280 nan 0.000 0.468 105 V N 3.558 123.489 119.914 0.030 0.000 2.370 105 V HA 0.196 4.319 4.120 0.005 0.000 0.283 105 V C -0.463 175.732 176.094 0.169 0.000 1.023 105 V CA -0.858 61.399 62.300 -0.073 0.000 0.857 105 V CB 1.449 32.935 31.823 -0.562 0.000 0.985 105 V HN 0.557 nan 8.190 nan 0.000 0.443 106 L N 6.920 128.275 121.223 0.222 0.000 2.698 106 L HA 0.138 4.481 4.340 0.005 0.000 0.272 106 L C 0.967 178.025 176.870 0.315 0.000 1.154 106 L CA 0.649 55.635 54.840 0.243 0.000 0.964 106 L CB -0.280 41.890 42.059 0.184 0.000 1.272 106 L HN 0.533 nan 8.230 nan 0.000 0.483 107 R N 4.774 125.498 120.500 0.373 0.000 2.485 107 R HA 0.085 4.428 4.340 0.005 0.000 0.304 107 R C 1.230 177.656 176.300 0.209 0.000 0.934 107 R CA 0.998 57.277 56.100 0.299 0.000 1.102 107 R CB -0.228 30.182 30.300 0.183 0.000 0.906 107 R HN 1.036 nan 8.270 nan 0.000 0.407 108 G N 1.925 110.834 108.800 0.182 0.000 2.205 108 G HA2 -0.308 3.655 3.960 0.005 0.000 0.261 108 G HA3 -0.308 3.655 3.960 0.005 0.000 0.261 108 G C 0.667 175.678 174.900 0.186 0.000 0.980 108 G CA 0.338 45.527 45.100 0.148 0.000 0.632 108 G HN 1.233 nan 8.290 nan 0.000 0.533 109 G N -0.988 107.948 108.800 0.227 0.000 2.641 109 G HA2 -0.276 3.687 3.960 0.005 0.000 0.254 109 G HA3 -0.276 3.687 3.960 0.005 0.000 0.254 109 G C 1.026 176.080 174.900 0.256 0.000 1.315 109 G CA 0.752 46.020 45.100 0.279 0.000 0.907 109 G HN 1.369 nan 8.290 nan 0.000 0.572 110 W N 0.921 122.303 121.300 0.137 0.000 2.325 110 W HA -0.119 4.544 4.660 0.005 0.000 0.299 110 W C 2.286 178.954 176.519 0.248 0.000 1.215 110 W CA 2.374 59.789 57.345 0.117 0.000 1.244 110 W CB -0.140 29.408 29.460 0.146 0.000 1.140 110 W HN 0.830 nan 8.180 nan 0.000 0.523 111 E N 0.260 120.582 120.200 0.203 0.000 2.051 111 E HA -0.192 4.161 4.350 0.005 0.000 0.192 111 E C 2.462 179.106 176.600 0.072 0.000 0.991 111 E CA 1.486 57.956 56.400 0.117 0.000 0.799 111 E CB -0.535 29.262 29.700 0.162 0.000 0.748 111 E HN 0.229 nan 8.360 nan 0.000 0.449 112 A N 1.148 124.030 122.820 0.103 0.000 1.877 112 A HA -0.211 4.112 4.320 0.005 0.000 0.216 112 A C 2.021 179.669 177.584 0.107 0.000 1.186 112 A CA 1.322 53.428 52.037 0.116 0.000 0.620 112 A CB -0.849 18.227 19.000 0.128 0.000 0.822 112 A HN 0.337 nan 8.150 nan 0.000 0.443 113 F N -1.031 118.867 119.950 -0.088 0.000 2.069 113 F HA -0.236 4.294 4.527 0.004 0.000 0.298 113 F C 2.182 177.856 175.800 -0.209 0.000 1.113 113 F CA 2.182 60.111 58.000 -0.119 0.000 1.214 113 F CB -0.563 38.296 39.000 -0.236 0.000 0.978 113 F HN 0.353 nan 8.300 nan 0.000 0.474 114 Y N -0.433 119.540 120.300 -0.545 0.000 2.373 114 Y HA -0.169 4.384 4.550 0.005 0.000 0.293 114 Y C 2.612 178.332 175.900 -0.299 0.000 1.129 114 Y CA 1.883 59.634 58.100 -0.582 0.000 1.226 114 Y CB -0.660 37.356 38.460 -0.740 0.000 1.000 114 Y HN 0.327 nan 8.280 nan 0.000 0.549 115 H N -0.460 118.504 119.070 -0.175 0.000 2.389 115 H HA -0.164 4.394 4.556 0.005 0.000 0.299 115 H C 2.204 177.358 175.328 -0.290 0.000 1.081 115 H CA 2.223 58.175 56.048 -0.160 0.000 1.345 115 H CB -0.197 29.519 29.762 -0.077 0.000 1.393 115 H HN 0.406 nan 8.280 nan 0.000 0.520 116 M N -1.280 118.089 119.600 -0.385 0.000 2.388 116 M HA -0.056 4.427 4.480 0.005 0.000 0.265 116 M C 0.501 176.246 176.300 -0.925 0.000 1.088 116 M CA 1.461 56.386 55.300 -0.625 0.000 1.134 116 M CB 0.356 32.657 32.600 -0.499 0.000 1.384 116 M HN 0.364 nan 8.290 nan 0.000 0.447 117 Y N -1.961 117.967 120.300 -0.621 0.000 2.540 117 Y HA 0.339 4.892 4.550 0.004 0.000 0.257 117 Y C 1.971 177.478 175.900 -0.655 0.000 1.090 117 Y CA 0.072 57.801 58.100 -0.619 0.000 1.242 117 Y CB -0.004 37.991 38.460 -0.775 0.000 1.325 117 Y HN 0.211 nan 8.280 nan 0.000 0.544 118 G N 1.126 109.442 108.800 -0.805 0.000 2.469 118 G HA2 -0.332 3.631 3.960 0.005 0.000 0.219 118 G HA3 -0.332 3.631 3.960 0.005 0.000 0.219 118 G C 0.968 175.536 174.900 -0.553 0.000 1.150 118 G CA 2.007 46.423 45.100 -1.139 0.000 0.763 118 G HN 0.507 nan 8.290 nan 0.000 0.561 119 D N -0.034 120.113 120.400 -0.423 0.000 2.259 119 D HA -0.003 4.640 4.640 0.005 0.000 0.216 119 D C 2.373 178.560 176.300 -0.188 0.000 0.961 119 D CA 0.575 54.424 54.000 -0.252 0.000 0.878 119 D CB -0.575 40.107 40.800 -0.196 0.000 1.009 119 D HN 0.221 nan 8.370 nan 0.000 0.490 120 V N -0.154 119.643 119.914 -0.196 0.000 2.490 120 V HA -0.074 4.049 4.120 0.005 0.000 0.250 120 V C 1.313 177.366 176.094 -0.070 0.000 1.061 120 V CA 1.200 63.429 62.300 -0.118 0.000 1.064 120 V CB -0.530 31.236 31.823 -0.094 0.000 0.670 120 V HN 0.153 nan 8.190 nan 0.000 0.461 121 R N -0.093 120.357 120.500 -0.083 0.000 2.795 121 R HA 0.259 4.602 4.340 0.005 0.000 0.320 121 R C -2.003 174.245 176.300 -0.088 0.000 1.223 121 R CA -2.019 54.044 56.100 -0.062 0.000 1.305 121 R CB 0.212 30.489 30.300 -0.037 0.000 1.318 121 R HN 0.373 nan 8.270 nan 0.000 0.636 122 P HA -0.104 nan 4.420 nan 0.000 0.231 122 P C 0.414 177.665 177.300 -0.082 0.000 1.158 122 P CA 0.955 64.007 63.100 -0.081 0.000 0.763 122 P CB 0.314 31.968 31.700 -0.078 0.000 0.805 123 D N -0.115 120.250 120.400 -0.059 0.000 2.289 123 D HA -0.056 4.587 4.640 0.005 0.000 0.207 123 D C 1.677 177.989 176.300 0.021 0.000 0.966 123 D CA 0.388 54.358 54.000 -0.051 0.000 0.868 123 D CB -0.798 39.996 40.800 -0.010 0.000 0.943 123 D HN 0.249 nan 8.370 nan 0.000 0.514 124 L N -0.352 120.913 121.223 0.071 0.000 2.599 124 L HA 0.129 4.472 4.340 0.005 0.000 0.230 124 L C 0.418 177.507 176.870 0.364 0.000 1.141 124 L CA 0.229 55.212 54.840 0.238 0.000 0.877 124 L CB -0.140 42.051 42.059 0.221 0.000 1.009 124 L HN -0.102 nan 8.230 nan 0.000 0.447 125 M N -0.122 119.561 119.600 0.138 0.000 2.018 125 M HA 0.338 4.821 4.480 0.005 0.000 0.311 125 M C -1.072 175.157 176.300 -0.120 0.000 0.928 125 M CA -0.671 54.774 55.300 0.243 0.000 0.911 125 M CB 0.639 33.431 32.600 0.320 0.000 1.447 125 M HN -0.167 nan 8.290 nan 0.000 0.407 126 Y N 1.545 121.737 120.300 -0.180 0.000 2.419 126 Y HA 0.729 5.282 4.550 0.005 0.000 0.328 126 Y C 0.653 176.107 175.900 -0.743 0.000 1.162 126 Y CA -0.818 56.992 58.100 -0.484 0.000 1.174 126 Y CB 1.482 39.558 38.460 -0.640 0.000 1.228 126 Y HN 0.513 nan 8.280 nan 0.000 0.473 127 V N -0.987 118.729 119.914 -0.331 0.000 3.158 127 V HA 0.700 4.823 4.120 0.005 0.000 0.311 127 V C -1.126 175.010 176.094 0.069 0.000 1.181 127 V CA -1.529 60.672 62.300 -0.166 0.000 1.054 127 V CB 2.235 34.024 31.823 -0.056 0.000 1.085 127 V HN 0.660 nan 8.190 nan 0.000 0.446 128 K N 0.988 121.501 120.400 0.188 0.000 2.207 128 K HA 0.807 5.129 4.320 0.005 0.000 0.255 128 K C -1.493 175.163 176.600 0.094 0.000 0.941 128 K CA -0.624 55.770 56.287 0.179 0.000 0.825 128 K CB 1.978 34.595 32.500 0.194 0.000 1.119 128 K HN 0.691 nan 8.250 nan 0.000 0.430 129 L N 1.476 122.742 121.223 0.072 0.000 2.472 129 L HA 0.477 4.820 4.340 0.005 0.000 0.260 129 L C -0.159 176.733 176.870 0.037 0.000 0.963 129 L CA -0.160 54.708 54.840 0.046 0.000 0.829 129 L CB 1.939 44.020 42.059 0.036 0.000 1.348 129 L HN 0.913 nan 8.230 nan 0.000 0.408 130 G N 4.086 112.904 108.800 0.028 0.000 2.752 130 G HA2 -0.220 3.743 3.960 0.005 0.000 0.234 130 G HA3 -0.220 3.743 3.960 0.005 0.000 0.234 130 G C -2.420 172.493 174.900 0.021 0.000 1.367 130 G CA -0.183 44.931 45.100 0.022 0.000 0.879 130 G HN 0.504 nan 8.290 nan 0.000 0.563 131 P HA 0.067 nan 4.420 nan 0.000 0.220 131 P C 1.195 178.503 177.300 0.013 0.000 1.148 131 P CA 1.740 64.848 63.100 0.013 0.000 0.803 131 P CB 0.058 31.764 31.700 0.011 0.000 0.782 132 E N -1.195 119.015 120.200 0.017 0.000 2.481 132 E HA 0.048 4.401 4.350 0.005 0.000 0.198 132 E C -0.087 176.527 176.600 0.024 0.000 1.027 132 E CA -0.127 56.283 56.400 0.017 0.000 0.900 132 E CB -0.215 29.495 29.700 0.017 0.000 0.993 132 E HN 0.009 nan 8.360 nan 0.000 0.482 133 Q N 1.141 120.958 119.800 0.030 0.000 2.437 133 Q HA -0.224 4.118 4.340 0.005 0.000 0.354 133 Q C -0.935 175.101 176.000 0.060 0.000 1.402 133 Q CA 1.050 56.879 55.803 0.043 0.000 1.020 133 Q CB -1.571 27.186 28.738 0.033 0.000 1.220 133 Q HN 0.388 nan 8.270 nan 0.000 0.368 134 K N 0.655 121.093 120.400 0.065 0.000 2.172 134 K HA 0.399 4.722 4.320 0.005 0.000 0.276 134 K C 0.665 177.337 176.600 0.119 0.000 1.013 134 K CA -0.933 55.400 56.287 0.077 0.000 0.913 134 K CB 1.254 33.789 32.500 0.059 0.000 1.055 134 K HN 0.130 nan 8.250 nan 0.000 0.461 135 L N 3.742 125.059 121.223 0.156 0.000 2.559 135 L HA 0.120 4.463 4.340 0.005 0.000 0.282 135 L C 0.231 177.237 176.870 0.227 0.000 1.232 135 L CA 0.948 55.934 54.840 0.243 0.000 0.885 135 L CB -0.163 42.031 42.059 0.224 0.000 1.131 135 L HN 0.766 nan 8.230 nan 0.000 0.498 136 I N 2.171 122.889 120.570 0.247 0.000 2.753 136 I HA 0.120 4.293 4.170 0.005 0.000 0.291 136 I C -0.121 175.886 176.117 -0.183 0.000 1.425 136 I CA -0.294 61.071 61.300 0.109 0.000 1.039 136 I CB 2.246 40.270 38.000 0.039 0.000 1.349 136 I HN 0.692 nan 8.210 nan 0.000 0.430 137 S N 4.617 120.013 115.700 -0.506 0.000 2.592 137 S HA 0.295 4.768 4.470 0.005 0.000 0.271 137 S C 0.674 175.047 174.600 -0.378 0.000 1.326 137 S CA -0.154 57.495 58.200 -0.918 0.000 1.024 137 S CB 1.562 64.249 63.200 -0.856 0.000 0.921 137 S HN 0.789 nan 8.310 nan 0.000 0.527 138 E N 0.847 120.870 120.200 -0.295 0.000 2.152 138 E HA -0.157 4.196 4.350 0.005 0.000 0.192 138 E C 1.872 178.411 176.600 -0.102 0.000 0.983 138 E CA 0.975 57.300 56.400 -0.124 0.000 0.818 138 E CB -0.124 29.560 29.700 -0.025 0.000 0.758 138 E HN 0.916 nan 8.360 nan 0.000 0.467 139 E N 1.404 121.530 120.200 -0.124 0.000 2.055 139 E HA -0.304 4.049 4.350 0.005 0.000 0.209 139 E C 1.413 177.973 176.600 -0.067 0.000 1.036 139 E CA 2.041 58.390 56.400 -0.085 0.000 0.849 139 E CB -0.031 29.620 29.700 -0.083 0.000 0.767 139 E HN 0.101 nan 8.360 nan 0.000 0.461 140 D N 0.078 120.432 120.400 -0.078 0.000 2.126 140 D HA -0.191 4.452 4.640 0.005 0.000 0.190 140 D C 1.908 178.184 176.300 -0.039 0.000 1.001 140 D CA 0.910 54.880 54.000 -0.050 0.000 0.841 140 D CB -0.335 40.434 40.800 -0.051 0.000 0.949 140 D HN 0.157 nan 8.370 nan 0.000 0.446 141 L N 0.894 122.087 121.223 -0.050 0.000 2.079 141 L HA -0.150 4.193 4.340 0.005 0.000 0.210 141 L C 1.870 178.725 176.870 -0.025 0.000 1.081 141 L CA 1.526 56.347 54.840 -0.031 0.000 0.752 141 L CB -1.134 40.906 42.059 -0.033 0.000 0.896 141 L HN 0.075 nan 8.230 nan 0.000 0.433 142 N N -0.900 117.780 118.700 -0.032 0.000 2.084 142 N HA -0.121 4.622 4.740 0.005 0.000 0.190 142 N C 1.962 177.456 175.510 -0.027 0.000 1.030 142 N CA 1.455 54.487 53.050 -0.030 0.000 0.849 142 N CB -0.231 38.234 38.487 -0.036 0.000 1.012 142 N HN 0.228 nan 8.380 nan 0.000 0.423 143 S N 0.777 116.463 115.700 -0.024 0.000 2.370 143 S HA -0.085 4.388 4.470 0.005 0.000 0.226 143 S C 2.037 176.635 174.600 -0.004 0.000 1.033 143 S CA 1.202 59.393 58.200 -0.014 0.000 1.011 143 S CB -0.339 62.854 63.200 -0.010 0.000 0.852 143 S HN 0.514 nan 8.310 nan 0.000 0.457 144 A N 0.685 123.503 122.820 -0.004 0.000 2.015 144 A HA 0.025 4.348 4.320 0.005 0.000 0.219 144 A C 2.181 179.767 177.584 0.004 0.000 1.163 144 A CA 1.004 53.045 52.037 0.006 0.000 0.646 144 A CB -0.564 18.439 19.000 0.004 0.000 0.806 144 A HN 0.353 nan 8.150 nan 0.000 0.448 145 V N 0.787 120.696 119.914 -0.009 0.000 3.041 145 V HA -0.072 4.050 4.120 0.005 0.000 0.260 145 V C -0.126 175.944 176.094 -0.040 0.000 1.105 145 V CA 0.806 63.095 62.300 -0.018 0.000 1.125 145 V CB -0.670 31.140 31.823 -0.022 0.000 0.730 145 V HN 0.417 nan 8.190 nan 0.000 0.479 146 D N 0.558 120.934 120.400 -0.041 0.000 2.338 146 D HA 0.198 4.841 4.640 0.005 0.000 0.255 146 D C 0.466 176.755 176.300 -0.019 0.000 1.237 146 D CA 0.095 54.044 54.000 -0.085 0.000 0.883 146 D CB -0.028 40.736 40.800 -0.060 0.000 1.087 146 D HN 0.332 nan 8.370 nan 0.000 0.485 147 H N 0.000 119.067 119.070 -0.005 0.000 2.539 147 H HA 0.000 4.559 4.556 0.005 0.000 0.296 147 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 147 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 147 H HN 0.000 nan 8.280 nan 0.000 0.496