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 3orb_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 E N 3.773 123.954 120.200 -0.032 0.000 2.238 2 E HA 0.628 4.978 4.350 0.000 0.000 0.267 2 E C -1.122 175.438 176.600 -0.068 0.000 0.887 2 E CA -0.735 55.636 56.400 -0.048 0.000 0.769 2 E CB 2.731 32.413 29.700 -0.030 0.000 1.187 2 E HN 0.628 nan 8.360 nan 0.000 0.416 3 L N 2.096 123.264 121.223 -0.091 0.000 2.294 3 L HA 0.284 4.624 4.340 0.000 0.000 0.283 3 L C -0.129 176.700 176.870 -0.069 0.000 1.015 3 L CA -1.065 53.714 54.840 -0.102 0.000 0.831 3 L CB 1.647 43.601 42.059 -0.174 0.000 1.217 3 L HN 0.214 nan 8.230 nan 0.000 0.420 4 V N 5.427 125.311 119.914 -0.050 0.000 2.452 4 V HA -0.115 4.005 4.120 0.000 0.000 0.286 4 V C 0.996 177.071 176.094 -0.033 0.000 0.995 4 V CA 0.234 62.513 62.300 -0.034 0.000 1.116 4 V CB 0.461 32.270 31.823 -0.025 0.000 0.954 4 V HN 0.560 nan 8.190 nan 0.000 0.473 5 L N 6.835 128.041 121.223 -0.028 0.000 2.544 5 L HA 0.052 4.392 4.340 0.000 0.000 0.240 5 L C 1.554 178.418 176.870 -0.010 0.000 1.421 5 L CA 0.573 55.400 54.840 -0.021 0.000 1.206 5 L CB -1.076 40.972 42.059 -0.018 0.000 1.463 5 L HN 0.840 nan 8.230 nan 0.000 0.437 6 K N 0.609 121.005 120.400 -0.008 0.000 2.836 6 K HA -0.392 3.928 4.320 0.000 0.000 0.175 6 K C 1.171 177.770 176.600 -0.003 0.000 0.789 6 K CA 2.730 59.017 56.287 -0.001 0.000 0.485 6 K CB -0.705 31.802 32.500 0.011 0.000 0.744 6 K HN 0.734 nan 8.250 nan 0.000 0.798 7 D N -0.007 120.393 120.400 -0.001 0.000 2.255 7 D HA 0.001 4.641 4.640 0.000 0.000 0.224 7 D C 1.039 177.335 176.300 -0.007 0.000 0.997 7 D CA 1.134 55.132 54.000 -0.004 0.000 0.906 7 D CB -0.930 39.867 40.800 -0.005 0.000 1.047 7 D HN 0.511 nan 8.370 nan 0.000 0.458 8 A N 1.359 124.175 122.820 -0.007 0.000 3.179 8 A HA -0.015 4.305 4.320 0.000 0.000 0.268 8 A C 0.543 178.122 177.584 -0.009 0.000 2.022 8 A CA 0.162 52.194 52.037 -0.009 0.000 1.504 8 A CB -1.598 17.396 19.000 -0.009 0.000 0.897 8 A HN 0.365 nan 8.150 nan 0.000 0.600 9 Q N 0.670 120.464 119.800 -0.010 0.000 3.383 9 Q HA -0.052 4.288 4.340 0.000 0.000 0.396 9 Q C 0.476 176.469 176.000 -0.012 0.000 1.054 9 Q CA 1.555 57.351 55.803 -0.011 0.000 1.234 9 Q CB 0.051 28.783 28.738 -0.010 0.000 1.085 9 Q HN 0.576 nan 8.270 nan 0.000 0.473 10 S N 2.196 117.887 115.700 -0.015 0.000 2.501 10 S HA 0.476 4.946 4.470 0.000 0.000 0.250 10 S C -0.842 173.747 174.600 -0.020 0.000 0.959 10 S CA 0.723 58.914 58.200 -0.015 0.000 1.250 10 S CB -0.354 62.838 63.200 -0.014 0.000 0.933 10 S HN 1.933 nan 8.310 nan 0.000 0.420 11 A N 1.414 124.218 122.820 -0.026 0.000 2.435 11 A HA -0.045 4.275 4.320 0.000 0.000 0.686 11 A C 0.282 177.842 177.584 -0.040 0.000 0.138 11 A CA 0.528 52.545 52.037 -0.034 0.000 0.025 11 A CB -1.258 17.725 19.000 -0.028 0.000 3.974 11 A HN 0.661 nan 8.150 nan 0.000 0.548 12 L N 1.283 122.471 121.223 -0.059 0.000 2.500 12 L HA 0.216 4.556 4.340 0.000 0.000 0.219 12 L C 1.118 177.951 176.870 -0.061 0.000 1.057 12 L CA 2.462 57.263 54.840 -0.067 0.000 0.854 12 L CB -0.761 41.237 42.059 -0.101 0.000 1.078 12 L HN 1.565 nan 8.230 nan 0.000 0.480 13 T N 0.661 115.177 114.554 -0.064 0.000 1.377 13 T HA -0.087 4.263 4.350 0.000 0.000 0.677 13 T C -0.377 174.297 174.700 -0.043 0.000 0.963 13 T CA 0.647 62.722 62.100 -0.042 0.000 3.590 13 T CB -1.188 67.668 68.868 -0.021 0.000 2.055 13 T HN 0.271 nan 8.240 nan 0.000 0.401 14 V N 0.205 120.094 119.914 -0.042 0.000 3.007 14 V HA 0.863 4.983 4.120 0.000 0.000 0.311 14 V C 0.522 176.677 176.094 0.101 0.000 1.120 14 V CA -1.248 61.049 62.300 -0.006 0.000 0.980 14 V CB 2.431 34.131 31.823 -0.204 0.000 1.033 14 V HN 0.701 nan 8.190 nan 0.000 0.429 15 S N 1.461 117.269 115.700 0.181 0.000 2.629 15 S HA 0.003 4.473 4.470 0.000 0.000 0.302 15 S C 1.145 175.863 174.600 0.197 0.000 1.244 15 S CA 0.640 58.937 58.200 0.162 0.000 1.098 15 S CB 0.145 63.428 63.200 0.138 0.000 0.858 15 S HN 1.034 nan 8.310 nan 0.000 0.502 16 E N 2.796 123.069 120.200 0.121 0.000 2.268 16 E HA -0.159 4.191 4.350 0.000 0.000 0.195 16 E C 1.674 178.327 176.600 0.088 0.000 0.995 16 E CA 1.386 57.853 56.400 0.112 0.000 0.836 16 E CB 0.030 29.771 29.700 0.068 0.000 0.763 16 E HN 0.809 nan 8.360 nan 0.000 0.491 17 T N -2.556 112.033 114.554 0.059 0.000 3.129 17 T HA 0.004 4.354 4.350 0.000 0.000 0.251 17 T C 1.409 176.090 174.700 -0.030 0.000 1.117 17 T CA 0.827 62.937 62.100 0.017 0.000 1.034 17 T CB 0.312 69.186 68.868 0.010 0.000 0.968 17 T HN 0.108 nan 8.240 nan 0.000 0.526 18 T N -2.055 112.471 114.554 -0.047 0.000 3.111 18 T HA 0.412 4.762 4.350 0.000 0.000 0.284 18 T C 0.263 174.604 174.700 -0.599 0.000 0.983 18 T CA -0.530 61.402 62.100 -0.280 0.000 0.900 18 T CB -0.135 68.548 68.868 -0.309 0.000 1.132 18 T HN 0.259 nan 8.240 nan 0.000 0.531 19 F N -0.088 119.869 119.950 0.011 0.000 3.021 19 F HA 0.516 5.043 4.527 0.000 0.000 0.376 19 F C 1.709 177.517 175.800 0.014 0.000 1.075 19 F CA -0.337 57.670 58.000 0.011 0.000 1.073 19 F CB 1.015 40.019 39.000 0.007 0.000 1.243 19 F HN 0.287 nan 8.300 nan 0.000 0.540 20 G N 0.754 109.647 108.800 0.155 0.000 3.839 20 G HA2 0.212 4.172 3.960 0.000 0.000 0.286 20 G HA3 0.212 4.172 3.960 0.000 0.000 0.286 20 G C 0.172 175.112 174.900 0.068 0.000 1.005 20 G CA -0.407 44.755 45.100 0.105 0.000 0.824 20 G HN 0.153 nan 8.290 nan 0.000 0.489 21 R N 0.088 120.619 120.500 0.053 0.000 2.577 21 R HA 0.394 4.734 4.340 0.000 0.000 0.269 21 R C -1.106 175.233 176.300 0.064 0.000 1.084 21 R CA -0.588 55.536 56.100 0.040 0.000 1.163 21 R CB 0.767 31.074 30.300 0.011 0.000 1.100 21 R HN -0.097 nan 8.270 nan 0.000 0.547 22 D N 1.193 121.627 120.400 0.057 0.000 2.372 22 D HA -0.005 4.635 4.640 0.000 0.000 0.243 22 D C -0.742 175.630 176.300 0.119 0.000 1.121 22 D CA 0.199 54.249 54.000 0.083 0.000 0.898 22 D CB 0.620 41.451 40.800 0.052 0.000 1.202 22 D HN 0.329 nan 8.370 nan 0.000 0.428 23 F N 2.265 122.210 119.950 -0.009 0.000 2.444 23 F HA 0.074 4.601 4.527 0.000 0.000 0.360 23 F C 0.652 176.446 175.800 -0.011 0.000 1.106 23 F CA -0.600 57.392 58.000 -0.012 0.000 1.170 23 F CB 0.031 39.026 39.000 -0.008 0.000 1.113 23 F HN 0.183 nan 8.300 nan 0.000 0.521 24 N N 5.405 123.786 118.700 -0.533 0.000 2.719 24 N HA 0.012 4.752 4.740 0.000 0.000 0.243 24 N C 1.180 176.259 175.510 -0.719 0.000 1.104 24 N CA -0.106 52.668 53.050 -0.460 0.000 0.981 24 N CB 0.294 38.627 38.487 -0.258 0.000 1.290 24 N HN 0.916 nan 8.380 nan 0.000 0.513 25 E N 2.840 122.610 120.200 -0.716 0.000 2.049 25 E HA -0.270 4.080 4.350 0.000 0.000 0.198 25 E C 1.713 178.170 176.600 -0.239 0.000 1.007 25 E CA 1.632 57.719 56.400 -0.521 0.000 0.809 25 E CB -0.004 29.640 29.700 -0.093 0.000 0.749 25 E HN 0.741 nan 8.360 nan 0.000 0.450 26 A N 0.593 123.313 122.820 -0.166 0.000 2.024 26 A HA -0.165 4.155 4.320 0.000 0.000 0.220 26 A C 2.086 179.645 177.584 -0.042 0.000 1.164 26 A CA 1.425 53.413 52.037 -0.082 0.000 0.643 26 A CB -0.490 18.463 19.000 -0.079 0.000 0.806 26 A HN 0.410 nan 8.150 nan 0.000 0.451 27 L N -0.923 120.234 121.223 -0.109 0.000 2.127 27 L HA 0.055 4.395 4.340 0.000 0.000 0.203 27 L C 2.318 179.148 176.870 -0.067 0.000 1.080 27 L CA 1.808 56.601 54.840 -0.078 0.000 0.768 27 L CB -0.383 41.612 42.059 -0.107 0.000 0.924 27 L HN 0.142 nan 8.230 nan 0.000 0.444 28 V N -0.527 119.307 119.914 -0.133 0.000 2.343 28 V HA -0.333 3.787 4.120 0.000 0.000 0.247 28 V C 2.573 178.662 176.094 -0.008 0.000 1.051 28 V CA 2.366 64.615 62.300 -0.086 0.000 1.036 28 V CB -0.668 31.083 31.823 -0.120 0.000 0.654 28 V HN 0.877 nan 8.190 nan 0.000 0.451 29 H N 0.129 119.160 119.070 -0.066 0.000 2.353 29 H HA -0.258 4.298 4.556 0.000 0.000 0.298 29 H C 2.309 177.633 175.328 -0.006 0.000 1.103 29 H CA 2.646 58.681 56.048 -0.022 0.000 1.293 29 H CB -0.207 29.541 29.762 -0.024 0.000 1.372 29 H HN 0.628 nan 8.280 nan 0.000 0.501 30 Q N -0.102 119.732 119.800 0.057 0.000 2.119 30 Q HA -0.100 4.240 4.340 0.000 0.000 0.201 30 Q C 2.170 178.160 176.000 -0.016 0.000 0.972 30 Q CA 1.661 57.478 55.803 0.023 0.000 0.847 30 Q CB 0.151 28.928 28.738 0.066 0.000 0.903 30 Q HN 0.466 nan 8.270 nan 0.000 0.433 31 V N 0.766 120.681 119.914 0.002 0.000 2.453 31 V HA -0.186 3.934 4.120 0.000 0.000 0.247 31 V C 2.419 178.552 176.094 0.066 0.000 1.048 31 V CA 1.392 63.724 62.300 0.054 0.000 1.049 31 V CB -0.335 31.525 31.823 0.061 0.000 0.672 31 V HN 0.530 nan 8.190 nan 0.000 0.457 32 V N -1.223 118.684 119.914 -0.011 0.000 2.307 32 V HA -0.160 3.960 4.120 0.000 0.000 0.245 32 V C 2.235 178.316 176.094 -0.022 0.000 1.045 32 V CA 2.091 64.381 62.300 -0.017 0.000 1.024 32 V CB -0.799 30.976 31.823 -0.079 0.000 0.651 32 V HN 0.247 nan 8.190 nan 0.000 0.449 33 V N 1.350 121.172 119.914 -0.154 0.000 2.317 33 V HA -0.290 3.830 4.120 0.000 0.000 0.251 33 V C 3.150 179.230 176.094 -0.023 0.000 1.065 33 V CA 2.673 64.887 62.300 -0.142 0.000 1.049 33 V CB -1.465 30.211 31.823 -0.244 0.000 0.651 33 V HN 0.756 nan 8.190 nan 0.000 0.450 34 A N -1.697 121.128 122.820 0.007 0.000 1.969 34 A HA -0.223 4.097 4.320 0.000 0.000 0.218 34 A C 2.104 179.728 177.584 0.067 0.000 1.169 34 A CA 1.707 53.766 52.037 0.035 0.000 0.635 34 A CB -0.632 18.392 19.000 0.041 0.000 0.810 34 A HN 0.637 nan 8.150 nan 0.000 0.445 35 Y N 0.486 120.782 120.300 -0.008 0.000 2.263 35 Y HA 0.029 4.579 4.550 0.000 0.000 0.292 35 Y C 2.589 178.485 175.900 -0.007 0.000 1.130 35 Y CA 0.806 58.910 58.100 0.007 0.000 1.179 35 Y CB -0.438 38.035 38.460 0.021 0.000 0.998 35 Y HN 0.299 nan 8.280 nan 0.000 0.532 36 A N 0.782 123.746 122.820 0.241 0.000 1.898 36 A HA 0.168 4.488 4.320 0.000 0.000 0.216 36 A C 1.616 179.235 177.584 0.058 0.000 1.181 36 A CA 0.801 52.928 52.037 0.149 0.000 0.620 36 A CB -1.394 17.642 19.000 0.059 0.000 0.819 36 A HN 0.415 nan 8.150 nan 0.000 0.442 37 A N -2.132 120.703 122.820 0.026 0.000 2.407 37 A HA 0.470 4.790 4.320 0.000 0.000 0.248 37 A C 1.659 179.240 177.584 -0.006 0.000 1.082 37 A CA 0.441 52.481 52.037 0.005 0.000 0.785 37 A CB -0.423 18.587 19.000 0.017 0.000 1.020 37 A HN 2.032 nan 8.150 nan 0.000 0.489 38 G N 0.035 108.840 108.800 0.009 0.000 2.212 38 G HA2 -0.103 3.857 3.960 0.000 0.000 0.266 38 G HA3 -0.103 3.857 3.960 0.000 0.000 0.266 38 G C 1.137 175.992 174.900 -0.075 0.000 0.978 38 G CA 1.201 46.281 45.100 -0.033 0.000 0.632 38 G HN 1.972 nan 8.290 nan 0.000 0.537 39 A N -0.091 122.699 122.820 -0.050 0.000 2.119 39 A HA 0.347 4.667 4.320 0.000 0.000 0.216 39 A C 1.548 179.139 177.584 0.011 0.000 1.152 39 A CA 0.752 52.782 52.037 -0.012 0.000 0.708 39 A CB -0.047 18.990 19.000 0.061 0.000 0.805 39 A HN 0.404 nan 8.150 nan 0.000 0.460 40 R N 1.141 121.651 120.500 0.017 0.000 2.491 40 R HA 0.174 4.514 4.340 0.000 0.000 0.283 40 R C 0.130 176.471 176.300 0.067 0.000 1.072 40 R CA 0.071 56.194 56.100 0.038 0.000 1.048 40 R CB 0.472 30.800 30.300 0.047 0.000 0.983 40 R HN 0.790 nan 8.270 nan 0.000 0.450 41 Q N 1.039 120.876 119.800 0.063 0.000 2.195 41 Q HA 0.486 4.826 4.340 0.000 0.000 0.250 41 Q C 0.437 176.496 176.000 0.097 0.000 0.988 41 Q CA -0.803 55.038 55.803 0.064 0.000 0.911 41 Q CB 1.213 29.974 28.738 0.037 0.000 1.258 41 Q HN 0.549 nan 8.270 nan 0.000 0.475 42 G N 0.255 109.095 108.800 0.067 0.000 2.670 42 G HA2 0.053 4.013 3.960 0.000 0.000 0.219 42 G HA3 0.053 4.013 3.960 0.000 0.000 0.219 42 G C 0.056 174.990 174.900 0.056 0.000 1.342 42 G CA 0.535 45.673 45.100 0.064 0.000 0.902 42 G HN 1.400 nan 8.290 nan 0.000 0.553 43 T N -0.496 114.077 114.554 0.032 0.000 2.713 43 T HA -0.164 4.186 4.350 0.000 0.000 0.482 43 T C -0.222 174.498 174.700 0.033 0.000 0.789 43 T CA 0.831 62.948 62.100 0.028 0.000 2.526 43 T CB -1.301 67.584 68.868 0.027 0.000 1.658 43 T HN 0.569 nan 8.240 nan 0.000 0.523 44 R N 1.605 122.121 120.500 0.028 0.000 2.584 44 R HA 0.775 5.115 4.340 0.000 0.000 0.276 44 R C 0.674 176.989 176.300 0.025 0.000 1.046 44 R CA -0.120 55.999 56.100 0.032 0.000 0.906 44 R CB 2.023 32.349 30.300 0.043 0.000 1.215 44 R HN 0.739 nan 8.270 nan 0.000 0.449 45 A N 2.045 124.880 122.820 0.026 0.000 2.911 45 A HA 0.267 4.587 4.320 0.000 0.000 0.202 45 A C -0.597 177.001 177.584 0.023 0.000 2.026 45 A CA 0.506 52.556 52.037 0.022 0.000 0.923 45 A CB -0.135 18.878 19.000 0.022 0.000 1.859 45 A HN 0.794 nan 8.150 nan 0.000 0.782 46 Q N -1.782 118.032 119.800 0.022 0.000 3.185 46 Q HA -0.137 4.203 4.340 0.000 0.000 0.034 46 Q C -1.431 174.578 176.000 0.016 0.000 1.683 46 Q CA 1.034 56.851 55.803 0.023 0.000 0.263 46 Q CB -1.339 27.419 28.738 0.033 0.000 0.583 46 Q HN 0.635 nan 8.270 nan 0.000 0.322 47 K N 2.224 122.630 120.400 0.010 0.000 2.159 47 K HA 0.502 4.822 4.320 0.000 0.000 0.266 47 K C 0.465 177.059 176.600 -0.010 0.000 0.975 47 K CA -0.087 56.199 56.287 -0.001 0.000 0.865 47 K CB 1.689 34.188 32.500 -0.001 0.000 1.087 47 K HN 0.746 nan 8.250 nan 0.000 0.446 48 T N -1.165 113.375 114.554 -0.024 0.000 2.868 48 T HA 0.063 4.413 4.350 0.000 0.000 0.292 48 T C 1.347 176.016 174.700 -0.052 0.000 1.028 48 T CA -0.619 61.452 62.100 -0.049 0.000 1.059 48 T CB 0.862 69.693 68.868 -0.062 0.000 0.991 48 T HN 0.780 nan 8.240 nan 0.000 0.531 49 R N 0.948 121.405 120.500 -0.071 0.000 2.276 49 R HA -0.139 4.201 4.340 0.000 0.000 0.243 49 R C 1.997 178.257 176.300 -0.065 0.000 1.161 49 R CA 1.574 57.631 56.100 -0.071 0.000 1.007 49 R CB -1.083 29.157 30.300 -0.100 0.000 0.867 49 R HN 0.685 nan 8.270 nan 0.000 0.472 50 A N 1.601 124.383 122.820 -0.062 0.000 2.072 50 A HA -0.077 4.243 4.320 0.000 0.000 0.216 50 A C 1.182 178.742 177.584 -0.040 0.000 1.156 50 A CA 0.839 52.844 52.037 -0.055 0.000 0.701 50 A CB -0.018 18.950 19.000 -0.054 0.000 0.816 50 A HN 0.653 nan 8.150 nan 0.000 0.458 51 E N -0.118 120.063 120.200 -0.033 0.000 2.569 51 E HA 0.308 4.658 4.350 0.000 0.000 0.205 51 E C -0.882 175.708 176.600 -0.016 0.000 1.006 51 E CA -0.265 56.121 56.400 -0.022 0.000 0.985 51 E CB 0.422 30.112 29.700 -0.017 0.000 1.060 51 E HN 0.189 nan 8.360 nan 0.000 0.460 52 V N 2.122 122.024 119.914 -0.019 0.000 2.364 52 V HA 0.097 4.218 4.120 0.000 0.000 0.272 52 V C 0.490 176.579 176.094 -0.009 0.000 1.036 52 V CA -0.665 61.629 62.300 -0.011 0.000 0.880 52 V CB 1.089 32.906 31.823 -0.010 0.000 0.991 52 V HN 0.185 nan 8.190 nan 0.000 0.460 53 T N 5.132 119.685 114.554 -0.003 0.000 2.666 53 T HA 0.388 4.738 4.350 0.000 0.000 0.265 53 T C 0.693 175.393 174.700 0.000 0.000 1.009 53 T CA 0.970 63.069 62.100 -0.001 0.000 1.238 53 T CB -0.164 68.706 68.868 0.004 0.000 0.969 53 T HN 1.153 nan 8.240 nan 0.000 0.515 54 G N 1.668 110.464 108.800 -0.007 0.000 2.494 54 G HA2 0.627 4.587 3.960 0.000 0.000 0.308 54 G HA3 0.627 4.587 3.960 0.000 0.000 0.308 54 G C -1.042 173.849 174.900 -0.015 0.000 1.263 54 G CA -0.196 44.900 45.100 -0.007 0.000 0.840 54 G HN 0.834 nan 8.290 nan 0.000 0.479 55 S N -1.767 113.921 115.700 -0.021 0.000 2.632 55 S HA 0.633 5.103 4.470 0.000 0.000 0.289 55 S C 1.125 175.695 174.600 -0.050 0.000 1.115 55 S CA 0.635 58.818 58.200 -0.029 0.000 0.889 55 S CB 1.471 64.660 63.200 -0.019 0.000 1.116 55 S HN 1.794 nan 8.310 nan 0.000 0.486 56 G N 0.519 109.287 108.800 -0.053 0.000 2.848 56 G HA2 0.067 4.027 3.960 0.000 0.000 0.208 56 G HA3 0.067 4.027 3.960 0.000 0.000 0.208 56 G C 0.424 175.275 174.900 -0.083 0.000 1.152 56 G CA 0.003 45.059 45.100 -0.072 0.000 0.789 56 G HN 0.803 nan 8.290 nan 0.000 0.531 57 K N 1.011 121.372 120.400 -0.066 0.000 2.401 57 K HA 0.139 4.459 4.320 0.000 0.000 0.278 57 K C 0.294 176.834 176.600 -0.101 0.000 1.018 57 K CA -0.448 55.800 56.287 -0.064 0.000 0.981 57 K CB 0.398 32.879 32.500 -0.032 0.000 0.933 57 K HN -0.025 nan 8.250 nan 0.000 0.477 58 K N 5.879 126.214 120.400 -0.109 0.000 2.363 58 K HA 0.059 4.379 4.320 0.000 0.000 0.289 58 K C -1.906 174.599 176.600 -0.159 0.000 1.063 58 K CA -1.676 54.506 56.287 -0.175 0.000 0.967 58 K CB 0.685 33.095 32.500 -0.149 0.000 0.987 58 K HN 0.438 nan 8.250 nan 0.000 0.473 59 P HA -0.184 nan 4.420 nan 0.000 0.219 59 P C -0.903 176.477 177.300 0.132 0.000 1.158 59 P CA 1.525 64.546 63.100 -0.132 0.000 0.895 59 P CB -0.026 31.357 31.700 -0.527 0.000 0.792 60 W N -3.500 117.834 121.300 0.056 0.000 3.059 60 W HA 0.426 5.086 4.660 0.000 0.000 0.329 60 W C -1.098 175.440 176.519 0.032 0.000 1.246 60 W CA -1.354 56.019 57.345 0.047 0.000 1.190 60 W CB 0.254 29.753 29.460 0.064 0.000 1.423 60 W HN -0.331 nan 8.180 nan 0.000 0.571 61 R N 1.476 122.165 120.500 0.315 0.000 2.740 61 R HA -0.066 4.274 4.340 0.000 0.000 0.263 61 R C 0.988 177.415 176.300 0.211 0.000 0.997 61 R CA 0.159 56.374 56.100 0.192 0.000 1.108 61 R CB 0.288 30.685 30.300 0.162 0.000 0.969 61 R HN 0.772 nan 8.270 nan 0.000 0.431 62 Q N 1.666 121.523 119.800 0.095 0.000 1.927 62 Q HA -0.145 4.195 4.340 0.000 0.000 0.210 62 Q C -0.186 175.897 176.000 0.138 0.000 1.001 62 Q CA 1.920 57.775 55.803 0.086 0.000 0.862 62 Q CB 0.208 28.968 28.738 0.038 0.000 0.934 62 Q HN 0.531 nan 8.270 nan 0.000 0.420 63 K N -1.824 118.637 120.400 0.102 0.000 2.123 63 K HA 0.517 4.837 4.320 0.000 0.000 0.248 63 K C 0.274 176.925 176.600 0.086 0.000 0.969 63 K CA 0.043 56.383 56.287 0.088 0.000 0.882 63 K CB 1.578 34.112 32.500 0.056 0.000 1.080 63 K HN 0.459 nan 8.250 nan 0.000 0.441 64 G N 0.438 109.277 108.800 0.065 0.000 2.436 64 G HA2 -0.255 3.705 3.960 0.000 0.000 0.204 64 G HA3 -0.255 3.705 3.960 0.000 0.000 0.204 64 G C 0.289 175.202 174.900 0.023 0.000 1.026 64 G CA 0.156 45.281 45.100 0.042 0.000 0.658 64 G HN 0.687 nan 8.290 nan 0.000 0.499 65 T N 0.509 115.076 114.554 0.021 0.000 2.909 65 T HA 0.541 4.891 4.350 0.000 0.000 0.286 65 T C 1.866 176.537 174.700 -0.048 0.000 1.002 65 T CA 0.728 62.803 62.100 -0.041 0.000 1.074 65 T CB 1.164 69.965 68.868 -0.112 0.000 0.984 65 T HN 1.209 nan 8.240 nan 0.000 0.495 66 G N 3.749 112.505 108.800 -0.074 0.000 2.485 66 G HA2 -0.108 3.852 3.960 0.000 0.000 0.221 66 G HA3 -0.108 3.852 3.960 0.000 0.000 0.221 66 G C 1.068 175.932 174.900 -0.060 0.000 1.115 66 G CA 0.285 45.351 45.100 -0.057 0.000 0.751 66 G HN 0.669 nan 8.290 nan 0.000 0.567 67 R N 0.099 120.509 120.500 -0.149 0.000 3.016 67 R HA 0.326 4.667 4.340 0.000 0.000 0.285 67 R C 0.176 176.556 176.300 0.133 0.000 1.041 67 R CA 0.571 56.581 56.100 -0.150 0.000 1.196 67 R CB -0.151 29.743 30.300 -0.676 0.000 1.160 67 R HN 0.175 nan 8.270 nan 0.000 0.530 68 A N 1.403 124.424 122.820 0.336 0.000 2.318 68 A HA 0.444 4.764 4.320 0.000 0.000 0.324 68 A C 0.414 178.322 177.584 0.540 0.000 1.170 68 A CA -0.650 51.617 52.037 0.384 0.000 0.810 68 A CB 0.927 20.096 19.000 0.281 0.000 1.198 68 A HN 0.698 nan 8.150 nan 0.000 0.484 69 R N 1.277 121.977 120.500 0.333 0.000 3.574 69 R HA -0.329 4.011 4.340 0.000 0.000 0.550 69 R C 0.793 177.073 176.300 -0.033 0.000 0.241 69 R CA 2.286 58.473 56.100 0.145 0.000 1.680 69 R CB -2.309 28.039 30.300 0.079 0.000 0.852 69 R HN 2.523 nan 8.270 nan 0.000 0.613 70 S N -1.367 114.225 115.700 -0.180 0.000 3.223 70 S HA 0.025 4.495 4.470 0.000 0.000 0.856 70 S C 0.415 174.649 174.600 -0.610 0.000 1.079 70 S CA 1.545 59.358 58.200 -0.645 0.000 1.166 70 S CB -0.983 61.569 63.200 -1.081 0.000 0.818 70 S HN 1.514 nan 8.310 nan 0.000 0.256 71 G N 1.073 109.479 108.800 -0.658 0.000 2.686 71 G HA2 0.475 4.435 3.960 0.000 0.000 0.158 71 G HA3 0.475 4.435 3.960 0.000 0.000 0.158 71 G C -0.030 174.617 174.900 -0.423 0.000 1.438 71 G CA 0.844 45.675 45.100 -0.447 0.000 0.781 71 G HN 1.895 nan 8.290 nan 0.000 1.041 72 S N 0.010 115.380 115.700 -0.550 0.000 2.668 72 S HA 0.364 4.834 4.470 0.000 0.000 0.277 72 S C 0.365 174.657 174.600 -0.512 0.000 1.170 72 S CA -0.589 57.359 58.200 -0.419 0.000 0.994 72 S CB 1.107 64.123 63.200 -0.308 0.000 1.051 72 S HN 0.257 nan 8.310 nan 0.000 0.484 73 I N 4.463 124.850 120.570 -0.305 0.000 3.294 73 I HA -0.002 4.168 4.170 0.000 0.000 0.287 73 I C 0.930 177.019 176.117 -0.047 0.000 1.328 73 I CA 1.011 62.237 61.300 -0.123 0.000 1.375 73 I CB -0.169 37.860 38.000 0.049 0.000 1.045 73 I HN 0.595 nan 8.210 nan 0.000 0.522 74 K N -0.188 120.127 120.400 -0.141 0.000 2.374 74 K HA 0.133 4.453 4.320 0.000 0.000 0.202 74 K C 0.775 177.321 176.600 -0.089 0.000 1.040 74 K CA -0.092 56.154 56.287 -0.070 0.000 1.085 74 K CB 0.528 32.983 32.500 -0.074 0.000 0.873 74 K HN 0.092 nan 8.250 nan 0.000 0.539 75 S N 3.579 119.160 115.700 -0.197 0.000 2.673 75 S HA 0.000 4.470 4.470 0.000 0.000 0.308 75 S C -1.224 173.383 174.600 0.012 0.000 1.246 75 S CA -1.147 56.948 58.200 -0.174 0.000 1.077 75 S CB 0.540 63.503 63.200 -0.395 0.000 0.814 75 S HN 0.110 nan 8.310 nan 0.000 0.503 76 P HA -0.127 nan 4.420 nan 0.000 0.223 76 P C 1.358 178.720 177.300 0.104 0.000 1.144 76 P CA 0.915 64.036 63.100 0.035 0.000 0.783 76 P CB -0.090 31.603 31.700 -0.012 0.000 0.771 77 I N -3.523 117.142 120.570 0.158 0.000 2.703 77 I HA 0.091 4.261 4.170 0.000 0.000 0.259 77 I C 1.156 177.488 176.117 0.359 0.000 1.151 77 I CA -0.021 61.419 61.300 0.233 0.000 1.470 77 I CB -0.175 37.972 38.000 0.245 0.000 1.112 77 I HN -0.180 nan 8.210 nan 0.000 0.437 78 W N 2.775 124.079 121.300 0.007 0.000 2.124 78 W HA -0.019 4.641 4.660 0.000 0.000 0.356 78 W C 1.660 178.189 176.519 0.017 0.000 1.302 78 W CA -0.520 56.835 57.345 0.018 0.000 1.293 78 W CB 0.442 29.904 29.460 0.003 0.000 1.199 78 W HN 0.194 nan 8.180 nan 0.000 0.606 79 R N 0.745 121.329 120.500 0.140 0.000 0.595 79 R HA -0.087 4.253 4.340 0.000 0.000 0.044 79 R C 0.627 176.994 176.300 0.111 0.000 0.435 79 R CA 0.394 56.542 56.100 0.081 0.000 2.175 79 R CB -0.942 29.369 30.300 0.017 0.000 0.479 79 R HN 0.369 nan 8.270 nan 0.000 0.808 80 S N -0.167 115.580 115.700 0.080 0.000 3.899 80 S HA 0.060 4.530 4.470 0.000 0.000 0.465 80 S C -0.336 174.314 174.600 0.082 0.000 0.974 80 S CA 1.032 59.274 58.200 0.071 0.000 1.596 80 S CB -1.328 61.907 63.200 0.060 0.000 0.943 80 S HN 0.816 nan 8.310 nan 0.000 0.575 81 G N 2.069 110.909 108.800 0.066 0.000 3.055 81 G HA2 0.478 4.439 3.960 0.000 0.000 0.685 81 G HA3 0.478 4.439 3.960 0.000 0.000 0.685 81 G C 0.060 174.989 174.900 0.048 0.000 1.212 81 G CA -0.241 44.889 45.100 0.049 0.000 0.822 81 G HN 1.598 nan 8.290 nan 0.000 0.610 82 G N -0.706 108.108 108.800 0.022 0.000 2.104 82 G HA2 0.571 4.531 3.960 0.000 0.000 0.055 82 G HA3 0.571 4.531 3.960 0.000 0.000 0.055 82 G C 0.305 175.204 174.900 -0.002 0.000 0.815 82 G CA 1.239 46.344 45.100 0.008 0.000 1.125 82 G HN 2.436 nan 8.290 nan 0.000 0.379 83 V N 1.033 120.956 119.914 0.015 0.000 3.556 83 V HA -0.209 3.911 4.120 0.000 0.000 0.463 83 V C 1.613 177.698 176.094 -0.016 0.000 0.681 83 V CA 1.591 63.905 62.300 0.023 0.000 1.957 83 V CB -1.805 30.036 31.823 0.029 0.000 2.397 83 V HN 1.453 nan 8.190 nan 0.000 0.496 84 T N 2.788 117.338 114.554 -0.005 0.000 2.833 84 T HA -0.032 4.318 4.350 0.000 0.000 0.269 84 T C 0.584 175.011 174.700 -0.455 0.000 1.054 84 T CA 2.322 64.316 62.100 -0.178 0.000 1.135 84 T CB -0.140 68.713 68.868 -0.024 0.000 0.869 84 T HN 0.605 nan 8.240 nan 0.000 0.466 85 F N 0.871 120.825 119.950 0.008 0.000 2.619 85 F HA 0.593 5.120 4.527 0.000 0.000 0.382 85 F C 0.601 176.405 175.800 0.007 0.000 1.466 85 F CA -1.477 56.527 58.000 0.006 0.000 1.137 85 F CB -0.120 38.884 39.000 0.007 0.000 1.205 85 F HN 0.024 nan 8.300 nan 0.000 0.525 86 A N 1.312 124.190 122.820 0.098 0.000 2.608 86 A HA 0.254 4.574 4.320 0.000 0.000 0.247 86 A C 0.887 178.518 177.584 0.078 0.000 0.972 86 A CA 0.673 52.751 52.037 0.068 0.000 0.838 86 A CB -0.282 18.733 19.000 0.025 0.000 0.856 86 A HN 0.680 nan 8.150 nan 0.000 0.478 87 A N 3.988 126.847 122.820 0.065 0.000 2.386 87 A HA 0.564 4.884 4.320 0.000 0.000 0.248 87 A C 0.804 178.409 177.584 0.036 0.000 1.082 87 A CA -0.175 51.895 52.037 0.054 0.000 0.789 87 A CB 0.220 19.250 19.000 0.051 0.000 1.025 87 A HN 0.861 nan 8.150 nan 0.000 0.490 88 R N 0.650 121.165 120.500 0.026 0.000 2.875 88 R HA 0.540 4.880 4.340 0.000 0.000 0.251 88 R C -2.731 173.572 176.300 0.006 0.000 1.123 88 R CA -2.054 54.053 56.100 0.011 0.000 1.064 88 R CB 0.316 30.618 30.300 0.003 0.000 1.205 88 R HN 0.574 nan 8.270 nan 0.000 0.503 89 P HA 0.078 nan 4.420 nan 0.000 0.275 89 P C -1.012 176.264 177.300 -0.039 0.000 1.227 89 P CA -0.010 63.086 63.100 -0.007 0.000 0.781 89 P CB 0.769 32.467 31.700 -0.004 0.000 0.906 90 Q N 0.649 120.403 119.800 -0.077 0.000 2.605 90 Q HA 0.633 4.973 4.340 0.000 0.000 0.296 90 Q C -1.580 174.267 176.000 -0.254 0.000 1.056 90 Q CA -0.974 54.724 55.803 -0.174 0.000 0.778 90 Q CB 1.572 30.167 28.738 -0.239 0.000 1.497 90 Q HN 0.308 nan 8.270 nan 0.000 0.443 91 D N -1.114 119.106 120.400 -0.299 0.000 2.481 91 D HA 0.304 4.944 4.640 0.000 0.000 0.246 91 D C -0.672 175.475 176.300 -0.255 0.000 1.109 91 D CA -0.377 53.497 54.000 -0.210 0.000 0.845 91 D CB 0.927 41.664 40.800 -0.105 0.000 1.160 91 D HN 0.652 nan 8.370 nan 0.000 0.534 92 H N 1.195 120.255 119.070 -0.015 0.000 2.539 92 H HA 0.239 4.795 4.556 0.000 0.000 0.269 92 H C 0.314 175.629 175.328 -0.023 0.000 0.980 92 H CA -0.159 55.880 56.048 -0.015 0.000 1.152 92 H CB 0.387 30.143 29.762 -0.010 0.000 1.407 92 H HN 0.227 nan 8.280 nan 0.000 0.564 93 S N 1.635 117.363 115.700 0.047 0.000 2.642 93 S HA -0.065 4.405 4.470 0.000 0.000 0.308 93 S C 0.440 175.045 174.600 0.008 0.000 1.255 93 S CA 0.133 58.337 58.200 0.006 0.000 1.057 93 S CB 0.778 63.963 63.200 -0.025 0.000 0.785 93 S HN 0.444 nan 8.310 nan 0.000 0.500 94 Q N 1.160 120.961 119.800 0.001 0.000 2.207 94 Q HA 0.386 4.726 4.340 0.000 0.000 0.237 94 Q C 1.181 177.175 176.000 -0.011 0.000 0.998 94 Q CA -0.952 54.853 55.803 0.004 0.000 0.951 94 Q CB 1.018 29.765 28.738 0.015 0.000 1.213 94 Q HN 0.641 nan 8.270 nan 0.000 0.499 95 K N -0.326 120.071 120.400 -0.005 0.000 2.107 95 K HA 0.115 4.435 4.320 0.000 0.000 0.211 95 K C -0.573 176.023 176.600 -0.007 0.000 1.024 95 K CA 0.652 56.932 56.287 -0.012 0.000 0.953 95 K CB 0.368 32.862 32.500 -0.009 0.000 0.831 95 K HN 0.413 nan 8.250 nan 0.000 0.454 96 V N 2.152 122.073 119.914 0.012 0.000 3.418 96 V HA -0.213 3.907 4.120 0.000 0.000 0.479 96 V C -0.923 175.188 176.094 0.028 0.000 0.682 96 V CA 0.240 62.560 62.300 0.034 0.000 2.011 96 V CB -1.773 30.083 31.823 0.054 0.000 2.457 96 V HN 0.582 nan 8.190 nan 0.000 0.501 97 N N 4.634 123.354 118.700 0.033 0.000 2.416 97 N HA 0.188 4.928 4.740 0.000 0.000 0.246 97 N C 1.079 176.620 175.510 0.051 0.000 1.260 97 N CA 0.012 53.079 53.050 0.028 0.000 0.897 97 N CB 0.798 39.299 38.487 0.023 0.000 1.110 97 N HN 0.672 nan 8.380 nan 0.000 0.439 98 K N 1.635 122.056 120.400 0.035 0.000 1.991 98 K HA -0.203 4.117 4.320 0.000 0.000 0.212 98 K C 1.443 178.103 176.600 0.100 0.000 1.049 98 K CA 1.506 57.827 56.287 0.056 0.000 0.932 98 K CB -0.055 32.460 32.500 0.026 0.000 0.717 98 K HN 0.417 nan 8.250 nan 0.000 0.441 99 K N 0.380 120.815 120.400 0.058 0.000 2.113 99 K HA -0.169 4.151 4.320 0.000 0.000 0.208 99 K C 2.192 178.820 176.600 0.047 0.000 1.047 99 K CA 1.714 58.028 56.287 0.045 0.000 0.928 99 K CB -0.171 32.343 32.500 0.022 0.000 0.716 99 K HN 0.185 nan 8.250 nan 0.000 0.446 100 M N -0.499 119.134 119.600 0.055 0.000 2.132 100 M HA -0.184 4.296 4.480 0.000 0.000 0.263 100 M C 2.192 178.532 176.300 0.066 0.000 1.065 100 M CA 1.485 56.811 55.300 0.043 0.000 1.122 100 M CB -0.363 32.261 32.600 0.040 0.000 1.365 100 M HN 0.146 nan 8.290 nan 0.000 0.411 101 Y N 1.347 121.642 120.300 -0.008 0.000 2.049 101 Y HA -0.282 4.269 4.550 0.000 0.000 0.277 101 Y C 2.397 178.291 175.900 -0.009 0.000 1.143 101 Y CA 1.847 59.946 58.100 -0.001 0.000 1.115 101 Y CB -0.356 38.108 38.460 0.007 0.000 0.975 101 Y HN 0.038 nan 8.280 nan 0.000 0.487 102 R N -0.083 120.456 120.500 0.064 0.000 2.103 102 R HA -0.198 4.142 4.340 0.000 0.000 0.242 102 R C 2.546 178.766 176.300 -0.134 0.000 1.142 102 R CA 1.321 57.383 56.100 -0.063 0.000 0.960 102 R CB -1.209 29.122 30.300 0.052 0.000 0.858 102 R HN 0.596 nan 8.270 nan 0.000 0.439 103 G N 0.938 109.690 108.800 -0.081 0.000 2.446 103 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 103 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 103 G C 1.603 176.426 174.900 -0.129 0.000 1.168 103 G CA 0.935 45.981 45.100 -0.090 0.000 0.771 103 G HN 0.432 nan 8.290 nan 0.000 0.551 104 A N 0.741 123.471 122.820 -0.150 0.000 1.873 104 A HA -0.024 4.296 4.320 0.000 0.000 0.218 104 A C 2.480 179.955 177.584 -0.181 0.000 1.193 104 A CA 1.577 53.518 52.037 -0.160 0.000 0.629 104 A CB -0.565 18.343 19.000 -0.153 0.000 0.826 104 A HN 0.363 nan 8.150 nan 0.000 0.447 105 L N -0.937 120.114 121.223 -0.287 0.000 1.989 105 L HA -0.263 4.077 4.340 0.000 0.000 0.211 105 L C 2.652 179.407 176.870 -0.192 0.000 1.071 105 L CA 2.111 56.795 54.840 -0.259 0.000 0.749 105 L CB -0.594 41.258 42.059 -0.346 0.000 0.890 105 L HN 0.385 nan 8.230 nan 0.000 0.431 106 K N -0.387 119.894 120.400 -0.198 0.000 2.074 106 K HA -0.180 4.140 4.320 0.000 0.000 0.209 106 K C 2.295 178.823 176.600 -0.121 0.000 1.048 106 K CA 1.801 57.970 56.287 -0.198 0.000 0.926 106 K CB -0.190 32.215 32.500 -0.158 0.000 0.713 106 K HN 0.167 nan 8.250 nan 0.000 0.444 107 S N 1.046 116.704 115.700 -0.069 0.000 2.348 107 S HA -0.110 4.360 4.470 0.000 0.000 0.221 107 S C 1.839 176.541 174.600 0.170 0.000 1.033 107 S CA 1.299 59.523 58.200 0.039 0.000 1.010 107 S CB -0.262 62.901 63.200 -0.061 0.000 0.891 107 S HN 0.371 nan 8.310 nan 0.000 0.442 108 I N 1.297 121.935 120.570 0.115 0.000 2.394 108 I HA -0.078 4.092 4.170 0.000 0.000 0.251 108 I C 1.838 177.983 176.117 0.047 0.000 1.136 108 I CA 1.407 62.792 61.300 0.143 0.000 1.425 108 I CB -0.993 37.057 38.000 0.084 0.000 1.079 108 I HN 0.189 nan 8.210 nan 0.000 0.425 109 L N 1.445 122.655 121.223 -0.023 0.000 1.989 109 L HA -0.153 4.187 4.340 0.000 0.000 0.211 109 L C 2.773 179.665 176.870 0.036 0.000 1.071 109 L CA 2.065 56.879 54.840 -0.043 0.000 0.749 109 L CB -1.531 40.370 42.059 -0.262 0.000 0.890 109 L HN 0.275 nan 8.230 nan 0.000 0.431 110 S N -0.817 114.888 115.700 0.008 0.000 2.419 110 S HA -0.141 4.329 4.470 0.000 0.000 0.233 110 S C 1.780 176.423 174.600 0.073 0.000 1.016 110 S CA 0.766 59.014 58.200 0.079 0.000 0.974 110 S CB -0.039 63.197 63.200 0.060 0.000 0.786 110 S HN 0.417 nan 8.310 nan 0.000 0.492 111 E N 1.066 121.289 120.200 0.038 0.000 2.122 111 E HA 0.089 4.439 4.350 0.000 0.000 0.190 111 E C 2.045 178.605 176.600 -0.067 0.000 0.977 111 E CA 0.288 56.639 56.400 -0.082 0.000 0.820 111 E CB -0.167 29.342 29.700 -0.318 0.000 0.770 111 E HN 0.445 nan 8.360 nan 0.000 0.462 112 L N 0.335 121.549 121.223 -0.016 0.000 2.013 112 L HA -0.195 4.145 4.340 0.000 0.000 0.212 112 L C 2.619 179.504 176.870 0.026 0.000 1.073 112 L CA 0.923 55.767 54.840 0.006 0.000 0.753 112 L CB -0.623 41.461 42.059 0.041 0.000 0.890 112 L HN 0.027 nan 8.230 nan 0.000 0.432 113 V N 0.011 119.967 119.914 0.071 0.000 2.392 113 V HA -0.320 3.800 4.120 0.000 0.000 0.249 113 V C 2.754 178.865 176.094 0.028 0.000 1.059 113 V CA 2.042 64.384 62.300 0.070 0.000 1.051 113 V CB -0.433 31.473 31.823 0.138 0.000 0.658 113 V HN 0.440 nan 8.190 nan 0.000 0.455 114 R N -0.970 119.536 120.500 0.010 0.000 2.127 114 R HA -0.051 4.289 4.340 0.000 0.000 0.217 114 R C 1.894 178.177 176.300 -0.028 0.000 1.074 114 R CA 0.815 56.909 56.100 -0.010 0.000 0.991 114 R CB 0.017 30.303 30.300 -0.024 0.000 0.895 114 R HN 0.427 nan 8.270 nan 0.000 0.450 115 Q N 1.375 121.150 119.800 -0.041 0.000 2.365 115 Q HA -0.020 4.320 4.340 0.000 0.000 0.203 115 Q C -0.845 175.142 176.000 -0.021 0.000 0.929 115 Q CA 0.610 56.389 55.803 -0.041 0.000 0.948 115 Q CB -0.174 28.528 28.738 -0.061 0.000 1.043 115 Q HN 0.535 nan 8.270 nan 0.000 0.505 116 D N 0.185 120.578 120.400 -0.011 0.000 3.025 116 D HA -0.244 4.396 4.640 0.000 0.000 0.201 116 D C 0.079 176.378 176.300 -0.002 0.000 1.267 116 D CA 0.428 54.426 54.000 -0.003 0.000 0.736 116 D CB -0.600 40.197 40.800 -0.005 0.000 0.883 116 D HN 0.197 nan 8.370 nan 0.000 0.388 117 R N 0.331 120.832 120.500 0.002 0.000 2.397 117 R HA 0.284 4.624 4.340 0.000 0.000 0.241 117 R C 0.275 176.582 176.300 0.013 0.000 0.914 117 R CA -0.490 55.614 56.100 0.006 0.000 1.071 117 R CB 0.697 31.000 30.300 0.006 0.000 1.116 117 R HN 0.464 nan 8.270 nan 0.000 0.524 118 L N 3.427 124.659 121.223 0.016 0.000 2.283 118 L HA 0.398 4.739 4.340 0.000 0.000 0.281 118 L C -0.813 176.059 176.870 0.003 0.000 1.033 118 L CA -0.640 54.214 54.840 0.022 0.000 0.848 118 L CB 0.810 42.901 42.059 0.053 0.000 1.226 118 L HN 0.099 nan 8.230 nan 0.000 0.429 119 I N 4.703 125.273 120.570 -0.001 0.000 2.355 119 I HA 0.346 4.516 4.170 0.000 0.000 0.288 119 I C -0.819 175.296 176.117 -0.002 0.000 0.999 119 I CA -0.451 60.848 61.300 -0.002 0.000 1.163 119 I CB 1.601 39.606 38.000 0.009 0.000 1.316 119 I HN 0.290 nan 8.210 nan 0.000 0.454 120 V N 8.029 127.935 119.914 -0.014 0.000 2.532 120 V HA 0.792 4.912 4.120 0.000 0.000 0.295 120 V C -0.442 175.658 176.094 0.010 0.000 1.041 120 V CA -0.120 62.172 62.300 -0.014 0.000 0.926 120 V CB 1.779 33.569 31.823 -0.054 0.000 0.992 120 V HN 0.830 nan 8.190 nan 0.000 0.457 121 V N 4.154 124.090 119.914 0.035 0.000 3.049 121 V HA 0.700 4.820 4.120 0.000 0.000 0.309 121 V C -0.723 175.402 176.094 0.050 0.000 1.148 121 V CA -0.727 61.605 62.300 0.054 0.000 0.990 121 V CB 2.338 34.228 31.823 0.111 0.000 1.039 121 V HN 0.923 nan 8.190 nan 0.000 0.430 122 E N 2.332 122.552 120.200 0.034 0.000 2.194 122 E HA 0.376 4.726 4.350 0.000 0.000 0.284 122 E C -0.828 175.797 176.600 0.041 0.000 1.035 122 E CA -0.613 55.804 56.400 0.029 0.000 0.836 122 E CB 1.103 30.809 29.700 0.011 0.000 1.070 122 E HN 0.716 nan 8.360 nan 0.000 0.401 123 K N 1.763 122.197 120.400 0.057 0.000 6.739 123 K HA -0.213 4.107 4.320 0.000 0.000 0.734 123 K C -1.753 174.908 176.600 0.102 0.000 2.222 123 K CA 0.339 56.666 56.287 0.067 0.000 1.670 123 K CB -0.715 31.799 32.500 0.025 0.000 1.867 123 K HN 0.511 nan 8.250 nan 0.000 0.308 124 F N 3.214 123.162 119.950 -0.004 0.000 2.467 124 F HA 0.715 5.242 4.527 0.000 0.000 0.336 124 F C -0.271 175.529 175.800 -0.000 0.000 1.123 124 F CA 0.022 58.019 58.000 -0.005 0.000 0.964 124 F CB 1.989 40.984 39.000 -0.008 0.000 1.136 124 F HN 0.325 nan 8.300 nan 0.000 0.447 125 S N 4.253 119.932 115.700 -0.036 0.000 2.606 125 S HA 0.501 4.971 4.470 0.000 0.000 0.290 125 S C -2.054 172.508 174.600 -0.065 0.000 1.103 125 S CA -0.589 57.649 58.200 0.063 0.000 0.870 125 S CB 0.900 64.136 63.200 0.060 0.000 1.077 125 S HN 0.731 nan 8.310 nan 0.000 0.448 126 V N 3.366 123.286 119.914 0.010 0.000 3.096 126 V HA 0.634 4.754 4.120 0.000 0.000 0.319 126 V C 0.708 176.799 176.094 -0.004 0.000 1.082 126 V CA -0.261 62.028 62.300 -0.018 0.000 1.022 126 V CB 1.758 33.592 31.823 0.019 0.000 1.103 126 V HN 1.014 nan 8.190 nan 0.000 0.455 127 E N 2.472 122.664 120.200 -0.013 0.000 2.474 127 E HA 0.440 4.790 4.350 0.000 0.000 0.195 127 E C 0.096 176.697 176.600 0.001 0.000 1.039 127 E CA 0.641 57.036 56.400 -0.008 0.000 0.881 127 E CB 0.805 30.494 29.700 -0.018 0.000 0.970 127 E HN 0.795 nan 8.360 nan 0.000 0.486 128 A N 1.214 124.038 122.820 0.006 0.000 2.549 128 A HA 0.469 4.789 4.320 0.000 0.000 0.291 128 A C -2.879 174.712 177.584 0.011 0.000 1.034 128 A CA -1.218 50.825 52.037 0.010 0.000 0.655 128 A CB 0.785 19.788 19.000 0.004 0.000 1.299 128 A HN -0.104 nan 8.150 nan 0.000 0.427 129 P HA 0.216 nan 4.420 nan 0.000 0.232 129 P C -0.913 176.383 177.300 -0.006 0.000 1.738 129 P CA 0.490 63.593 63.100 0.005 0.000 0.948 129 P CB -0.232 31.470 31.700 0.004 0.000 1.943 130 K N 0.566 120.964 120.400 -0.004 0.000 2.450 130 K HA 0.193 4.513 4.320 0.000 0.000 0.257 130 K C 1.323 177.920 176.600 -0.006 0.000 0.953 130 K CA -0.188 56.095 56.287 -0.008 0.000 0.844 130 K CB 1.453 33.950 32.500 -0.005 0.000 1.103 130 K HN 0.110 nan 8.250 nan 0.000 0.429 131 T N -0.848 113.698 114.554 -0.013 0.000 2.822 131 T HA -0.192 4.158 4.350 0.000 0.000 0.270 131 T C 1.610 176.311 174.700 0.001 0.000 1.064 131 T CA 1.176 63.271 62.100 -0.009 0.000 1.131 131 T CB 0.150 69.009 68.868 -0.015 0.000 0.858 131 T HN 0.492 nan 8.240 nan 0.000 0.483 132 K N 0.581 120.980 120.400 -0.001 0.000 2.057 132 K HA 0.045 4.365 4.320 0.000 0.000 0.206 132 K C 2.296 178.897 176.600 0.002 0.000 1.050 132 K CA 0.930 57.218 56.287 0.001 0.000 0.935 132 K CB -0.337 32.162 32.500 -0.002 0.000 0.715 132 K HN 0.393 nan 8.250 nan 0.000 0.439 133 L N 0.773 121.995 121.223 -0.000 0.000 1.943 133 L HA -0.266 4.074 4.340 0.000 0.000 0.215 133 L C 2.470 179.340 176.870 0.001 0.000 1.074 133 L CA 0.932 55.769 54.840 -0.004 0.000 0.759 133 L CB -0.671 41.385 42.059 -0.007 0.000 0.888 133 L HN 0.256 nan 8.230 nan 0.000 0.433 134 L N 0.281 121.514 121.223 0.017 0.000 2.034 134 L HA -0.278 4.062 4.340 0.000 0.000 0.217 134 L C 2.618 179.513 176.870 0.042 0.000 1.077 134 L CA 2.195 57.062 54.840 0.046 0.000 0.769 134 L CB -1.162 40.938 42.059 0.068 0.000 0.890 134 L HN 0.276 nan 8.230 nan 0.000 0.435 135 A N -1.151 121.685 122.820 0.026 0.000 1.869 135 A HA -0.331 3.989 4.320 0.000 0.000 0.218 135 A C 2.221 179.816 177.584 0.018 0.000 1.203 135 A CA 2.201 54.252 52.037 0.022 0.000 0.638 135 A CB -0.830 18.179 19.000 0.014 0.000 0.831 135 A HN 0.641 nan 8.150 nan 0.000 0.450 136 Q N -0.550 119.255 119.800 0.007 0.000 2.014 136 Q HA -0.237 4.103 4.340 0.000 0.000 0.207 136 Q C 2.220 178.217 176.000 -0.005 0.000 0.993 136 Q CA 2.211 58.013 55.803 -0.001 0.000 0.850 136 Q CB -0.509 28.223 28.738 -0.010 0.000 0.916 136 Q HN 0.793 nan 8.270 nan 0.000 0.417 137 K N 0.305 120.695 120.400 -0.017 0.000 2.059 137 K HA -0.179 4.141 4.320 0.000 0.000 0.212 137 K C 2.280 178.882 176.600 0.003 0.000 1.050 137 K CA 1.328 57.589 56.287 -0.045 0.000 0.927 137 K CB -0.242 32.192 32.500 -0.110 0.000 0.714 137 K HN 0.145 nan 8.250 nan 0.000 0.447 138 L N 0.762 122.018 121.223 0.054 0.000 2.017 138 L HA -0.204 4.136 4.340 0.000 0.000 0.208 138 L C 2.771 179.667 176.870 0.042 0.000 1.073 138 L CA 1.542 56.430 54.840 0.079 0.000 0.745 138 L CB -0.499 41.605 42.059 0.076 0.000 0.894 138 L HN 0.284 nan 8.230 nan 0.000 0.432 139 K N 0.095 120.510 120.400 0.025 0.000 2.074 139 K HA -0.226 4.094 4.320 0.000 0.000 0.209 139 K C 1.713 178.319 176.600 0.011 0.000 1.048 139 K CA 1.893 58.190 56.287 0.016 0.000 0.926 139 K CB -0.046 32.460 32.500 0.010 0.000 0.713 139 K HN 0.333 nan 8.250 nan 0.000 0.444 140 D N 0.503 120.905 120.400 0.003 0.000 2.097 140 D HA -0.170 4.470 4.640 0.000 0.000 0.195 140 D C 1.763 178.064 176.300 0.001 0.000 0.989 140 D CA 1.379 55.376 54.000 -0.005 0.000 0.827 140 D CB -0.119 40.669 40.800 -0.020 0.000 0.966 140 D HN 0.386 nan 8.370 nan 0.000 0.456 141 M N 0.024 119.630 119.600 0.011 0.000 2.686 141 M HA 0.210 4.690 4.480 0.000 0.000 0.246 141 M C 0.648 176.965 176.300 0.028 0.000 1.096 141 M CA 0.310 55.625 55.300 0.025 0.000 1.076 141 M CB 0.033 32.668 32.600 0.058 0.000 1.504 141 M HN -0.074 nan 8.290 nan 0.000 0.524 142 A N 1.669 124.502 122.820 0.022 0.000 2.648 142 A HA -0.129 4.191 4.320 0.000 0.000 0.297 142 A C -0.400 177.199 177.584 0.025 0.000 1.467 142 A CA 0.436 52.485 52.037 0.020 0.000 0.731 142 A CB -2.274 16.735 19.000 0.015 0.000 1.085 142 A HN 0.581 nan 8.150 nan 0.000 0.437 143 L N -1.055 120.187 121.223 0.031 0.000 2.386 143 L HA 0.637 4.977 4.340 0.000 0.000 0.271 143 L C 1.029 177.912 176.870 0.022 0.000 0.993 143 L CA -0.273 54.584 54.840 0.028 0.000 0.819 143 L CB 1.887 43.969 42.059 0.040 0.000 1.294 143 L HN 0.668 nan 8.230 nan 0.000 0.414 144 E N -0.208 120.002 120.200 0.016 0.000 2.475 144 E HA 0.098 4.448 4.350 0.000 0.000 0.205 144 E C -0.328 176.278 176.600 0.010 0.000 0.822 144 E CA -0.383 56.027 56.400 0.017 0.000 1.240 144 E CB 0.936 30.651 29.700 0.026 0.000 1.222 144 E HN 0.375 nan 8.360 nan 0.000 0.581 145 D N 2.106 122.517 120.400 0.018 0.000 2.472 145 D HA 0.292 4.932 4.640 0.000 0.000 0.234 145 D C -0.981 175.315 176.300 -0.006 0.000 1.088 145 D CA -0.325 53.701 54.000 0.043 0.000 0.882 145 D CB 1.475 42.337 40.800 0.103 0.000 1.037 145 D HN 0.006 nan 8.370 nan 0.000 0.520 146 V N 1.885 121.684 119.914 -0.193 0.000 3.078 146 V HA 0.388 4.508 4.120 0.000 0.000 0.311 146 V C 0.755 176.458 176.094 -0.652 0.000 1.138 146 V CA -0.960 61.163 62.300 -0.295 0.000 1.007 146 V CB 2.342 34.042 31.823 -0.206 0.000 1.045 146 V HN 0.335 nan 8.190 nan 0.000 0.432 147 L N 1.133 122.093 121.223 -0.438 0.000 2.349 147 L HA 0.381 4.721 4.340 0.000 0.000 0.200 147 L C 0.614 177.280 176.870 -0.341 0.000 1.064 147 L CA 0.726 55.305 54.840 -0.435 0.000 0.821 147 L CB 0.242 42.214 42.059 -0.145 0.000 1.027 147 L HN 0.783 nan 8.230 nan 0.000 0.476 148 I N 1.717 122.093 120.570 -0.323 0.000 7.474 148 I HA -0.261 3.909 4.170 0.000 0.000 0.126 148 I C 0.024 175.967 176.117 -0.289 0.000 1.805 148 I CA 0.803 61.841 61.300 -0.437 0.000 2.128 148 I CB -1.945 35.693 38.000 -0.604 0.000 3.592 148 I HN 0.232 nan 8.210 nan 0.000 0.196 149 I N 3.189 123.651 120.570 -0.180 0.000 2.321 149 I HA 0.471 4.642 4.170 0.000 0.000 0.291 149 I C 0.639 176.713 176.117 -0.072 0.000 0.998 149 I CA 0.032 61.272 61.300 -0.100 0.000 1.227 149 I CB 1.686 39.660 38.000 -0.044 0.000 1.368 149 I HN 0.484 nan 8.210 nan 0.000 0.466 150 T N 3.764 118.287 114.554 -0.052 0.000 2.910 150 T HA 0.541 4.891 4.350 0.000 0.000 0.279 150 T C 0.939 175.642 174.700 0.006 0.000 0.989 150 T CA 0.114 62.207 62.100 -0.013 0.000 0.968 150 T CB 1.507 70.380 68.868 0.009 0.000 1.135 150 T HN 0.793 nan 8.240 nan 0.000 0.562 151 G N 0.287 109.100 108.800 0.021 0.000 2.473 151 G HA2 -0.002 3.958 3.960 0.000 0.000 0.212 151 G HA3 -0.002 3.958 3.960 0.000 0.000 0.212 151 G C 1.081 175.990 174.900 0.016 0.000 1.211 151 G CA 0.579 45.693 45.100 0.022 0.000 0.813 151 G HN 0.625 nan 8.290 nan 0.000 0.541 152 E N -0.575 119.636 120.200 0.018 0.000 2.498 152 E HA 0.268 4.618 4.350 0.000 0.000 0.203 152 E C 0.332 176.935 176.600 0.006 0.000 1.013 152 E CA -0.565 55.842 56.400 0.011 0.000 0.927 152 E CB -0.257 29.452 29.700 0.015 0.000 1.012 152 E HN 0.541 nan 8.360 nan 0.000 0.482 153 L N 0.405 121.634 121.223 0.010 0.000 1.299 153 L HA -0.156 4.184 4.340 0.000 0.000 0.392 153 L C -0.990 175.897 176.870 0.027 0.000 1.003 153 L CA 0.482 55.327 54.840 0.008 0.000 1.227 153 L CB -0.976 41.064 42.059 -0.032 0.000 0.619 153 L HN 0.109 nan 8.230 nan 0.000 0.333 154 D N 2.320 122.753 120.400 0.056 0.000 2.385 154 D HA 0.483 5.123 4.640 0.000 0.000 0.254 154 D C 0.456 176.816 176.300 0.100 0.000 1.053 154 D CA 0.212 54.253 54.000 0.069 0.000 0.992 154 D CB 1.545 42.392 40.800 0.077 0.000 1.145 154 D HN 0.799 nan 8.370 nan 0.000 0.523 155 E N -0.300 119.965 120.200 0.107 0.000 2.102 155 E HA -0.045 4.305 4.350 0.000 0.000 0.190 155 E C 1.360 178.067 176.600 0.179 0.000 0.971 155 E CA 0.743 57.241 56.400 0.164 0.000 0.821 155 E CB -0.097 29.677 29.700 0.123 0.000 0.777 155 E HN 0.413 nan 8.360 nan 0.000 0.460 156 N N 0.755 119.521 118.700 0.111 0.000 2.043 156 N HA -0.195 4.546 4.740 0.000 0.000 0.193 156 N C 1.787 177.350 175.510 0.088 0.000 1.037 156 N CA 1.223 54.320 53.050 0.078 0.000 0.851 156 N CB -0.680 37.841 38.487 0.056 0.000 1.027 156 N HN 0.201 nan 8.380 nan 0.000 0.422 157 L N 0.323 121.618 121.223 0.121 0.000 2.349 157 L HA -0.019 4.321 4.340 0.000 0.000 0.220 157 L C 1.799 178.766 176.870 0.162 0.000 1.130 157 L CA 1.137 56.060 54.840 0.139 0.000 0.791 157 L CB -0.502 41.661 42.059 0.175 0.000 0.918 157 L HN 0.163 nan 8.230 nan 0.000 0.444 158 F N -2.122 117.843 119.950 0.026 0.000 2.387 158 F HA -0.034 4.493 4.527 0.000 0.000 0.294 158 F C 1.773 177.584 175.800 0.018 0.000 1.093 158 F CA 0.452 58.461 58.000 0.015 0.000 1.420 158 F CB 0.164 39.172 39.000 0.014 0.000 1.086 158 F HN 0.034 nan 8.300 nan 0.000 0.531 159 L N 1.131 122.242 121.223 -0.186 0.000 2.072 159 L HA 0.103 4.443 4.340 0.000 0.000 0.205 159 L C 1.903 178.652 176.870 -0.201 0.000 1.079 159 L CA 1.207 55.875 54.840 -0.287 0.000 0.752 159 L CB -1.626 40.366 42.059 -0.112 0.000 0.906 159 L HN 0.161 nan 8.230 nan 0.000 0.436 160 A N -1.624 121.142 122.820 -0.091 0.000 2.433 160 A HA 0.349 4.669 4.320 0.000 0.000 0.250 160 A C 1.617 179.152 177.584 -0.081 0.000 1.113 160 A CA 0.793 52.797 52.037 -0.056 0.000 0.794 160 A CB -0.363 18.638 19.000 0.001 0.000 1.067 160 A HN 0.800 nan 8.150 nan 0.000 0.510 161 A N -1.049 121.745 122.820 -0.044 0.000 3.925 161 A HA -0.339 3.982 4.320 0.000 0.000 0.247 161 A C 1.909 179.457 177.584 -0.060 0.000 0.630 161 A CA 2.483 54.496 52.037 -0.040 0.000 1.174 161 A CB -1.923 17.062 19.000 -0.025 0.000 1.222 161 A HN 1.191 nan 8.150 nan 0.000 0.676 162 R N -0.087 120.326 120.500 -0.145 0.000 2.103 162 R HA -0.139 4.201 4.340 0.000 0.000 0.242 162 R C 2.025 178.293 176.300 -0.054 0.000 1.142 162 R CA 2.070 58.075 56.100 -0.158 0.000 0.960 162 R CB -0.318 29.797 30.300 -0.309 0.000 0.858 162 R HN 0.803 nan 8.270 nan 0.000 0.439 163 N N -0.403 118.272 118.700 -0.043 0.000 2.415 163 N HA -0.025 4.715 4.740 0.000 0.000 0.176 163 N C -0.482 175.050 175.510 0.037 0.000 1.042 163 N CA 0.005 53.055 53.050 -0.001 0.000 0.902 163 N CB 0.264 38.744 38.487 -0.012 0.000 0.986 163 N HN 0.008 nan 8.380 nan 0.000 0.447 164 L N 1.464 122.703 121.223 0.026 0.000 2.534 164 L HA -0.042 4.298 4.340 0.000 0.000 0.271 164 L C 1.615 178.541 176.870 0.094 0.000 1.178 164 L CA 0.663 55.533 54.840 0.050 0.000 0.907 164 L CB 0.315 42.383 42.059 0.015 0.000 1.164 164 L HN 0.207 nan 8.230 nan 0.000 0.482 165 H N 3.648 122.738 119.070 0.034 0.000 2.486 165 H HA 0.118 4.674 4.556 0.000 0.000 0.287 165 H C 0.625 176.020 175.328 0.113 0.000 1.010 165 H CA 0.524 56.610 56.048 0.063 0.000 1.324 165 H CB 0.778 30.571 29.762 0.051 0.000 1.446 165 H HN 0.560 nan 8.280 nan 0.000 0.537 166 K N 1.367 121.716 120.400 -0.084 0.000 2.504 166 K HA 0.165 4.485 4.320 0.000 0.000 0.199 166 K C -0.367 176.213 176.600 -0.033 0.000 1.028 166 K CA 0.030 56.271 56.287 -0.076 0.000 1.164 166 K CB 1.015 33.527 32.500 0.020 0.000 0.877 166 K HN 0.002 nan 8.250 nan 0.000 0.508 167 V N 0.777 120.630 119.914 -0.103 0.000 2.932 167 V HA 0.267 4.387 4.120 0.000 0.000 0.307 167 V C -1.826 174.109 176.094 -0.264 0.000 1.147 167 V CA -0.861 61.267 62.300 -0.287 0.000 0.951 167 V CB 2.814 34.527 31.823 -0.183 0.000 1.031 167 V HN 0.103 nan 8.190 nan 0.000 0.426 168 D N 2.112 122.235 120.400 -0.462 0.000 2.552 168 D HA 0.754 5.394 4.640 0.000 0.000 0.239 168 D C -1.200 174.973 176.300 -0.212 0.000 1.139 168 D CA 0.018 53.885 54.000 -0.221 0.000 0.914 168 D CB 2.548 43.282 40.800 -0.111 0.000 1.461 168 D HN 0.698 nan 8.370 nan 0.000 0.462 169 V N -0.448 119.433 119.914 -0.054 0.000 2.962 169 V HA 0.958 5.078 4.120 0.000 0.000 0.313 169 V C -0.979 175.106 176.094 -0.014 0.000 1.099 169 V CA -0.616 61.648 62.300 -0.061 0.000 0.971 169 V CB 2.002 33.826 31.823 0.002 0.000 1.028 169 V HN 0.575 nan 8.190 nan 0.000 0.430 170 R N 1.319 121.792 120.500 -0.045 0.000 2.817 170 R HA 0.571 4.911 4.340 0.000 0.000 0.268 170 R C -1.373 174.903 176.300 -0.040 0.000 1.027 170 R CA -0.183 55.895 56.100 -0.038 0.000 0.928 170 R CB 1.516 31.807 30.300 -0.016 0.000 1.228 170 R HN 1.110 nan 8.270 nan 0.000 0.469 171 D N 0.378 120.754 120.400 -0.040 0.000 2.268 171 D HA 0.238 4.879 4.640 0.000 0.000 0.249 171 D C 0.271 176.568 176.300 -0.005 0.000 1.008 171 D CA -0.293 53.693 54.000 -0.024 0.000 0.939 171 D CB 1.963 42.745 40.800 -0.031 0.000 1.170 171 D HN 0.500 nan 8.370 nan 0.000 0.468 172 A N 1.942 124.766 122.820 0.007 0.000 1.997 172 A HA -0.245 4.075 4.320 0.000 0.000 0.221 172 A C 2.118 179.720 177.584 0.029 0.000 1.172 172 A CA 2.801 54.851 52.037 0.022 0.000 0.645 172 A CB -1.281 17.737 19.000 0.029 0.000 0.813 172 A HN 0.810 nan 8.150 nan 0.000 0.454 173 T N -3.710 110.857 114.554 0.022 0.000 3.085 173 T HA 0.230 4.580 4.350 0.000 0.000 0.263 173 T C 1.585 176.308 174.700 0.038 0.000 1.127 173 T CA 1.389 63.507 62.100 0.030 0.000 1.103 173 T CB -0.080 68.798 68.868 0.016 0.000 0.921 173 T HN 0.361 nan 8.240 nan 0.000 0.510 174 G N 1.262 110.079 108.800 0.029 0.000 2.524 174 G HA2 0.232 4.192 3.960 0.000 0.000 0.210 174 G HA3 0.232 4.192 3.960 0.000 0.000 0.210 174 G C 0.588 175.530 174.900 0.070 0.000 1.187 174 G CA -0.129 44.992 45.100 0.036 0.000 0.825 174 G HN 0.697 nan 8.290 nan 0.000 0.558 175 I N 2.360 122.964 120.570 0.056 0.000 2.733 175 I HA -0.240 3.930 4.170 0.000 0.000 0.127 175 I C -0.545 175.637 176.117 0.108 0.000 0.882 175 I CA 0.531 61.870 61.300 0.065 0.000 2.785 175 I CB -0.203 37.829 38.000 0.052 0.000 0.554 175 I HN 0.506 nan 8.210 nan 0.000 0.352 176 D N 7.586 128.040 120.400 0.091 0.000 2.374 176 D HA 0.585 5.225 4.640 0.000 0.000 0.239 176 D C -2.385 173.902 176.300 -0.022 0.000 0.991 176 D CA -1.752 52.318 54.000 0.116 0.000 0.960 176 D CB 1.529 42.400 40.800 0.119 0.000 1.284 176 D HN 0.111 nan 8.370 nan 0.000 0.512 177 P HA -0.110 nan 4.420 nan 0.000 0.214 177 P C 1.678 178.877 177.300 -0.170 0.000 1.162 177 P CA 0.654 63.690 63.100 -0.106 0.000 0.874 177 P CB 0.044 31.712 31.700 -0.053 0.000 0.784 178 V N 0.749 120.463 119.914 -0.332 0.000 2.220 178 V HA -0.286 3.834 4.120 0.000 0.000 0.246 178 V C 2.424 178.388 176.094 -0.217 0.000 1.049 178 V CA 3.240 65.362 62.300 -0.296 0.000 1.003 178 V CB -1.648 29.934 31.823 -0.402 0.000 0.634 178 V HN 0.283 nan 8.190 nan 0.000 0.444 179 S N 0.003 115.577 115.700 -0.211 0.000 2.413 179 S HA -0.286 4.184 4.470 0.000 0.000 0.237 179 S C 1.972 176.596 174.600 0.040 0.000 1.044 179 S CA 2.443 60.600 58.200 -0.072 0.000 1.024 179 S CB -1.089 62.148 63.200 0.061 0.000 0.829 179 S HN 0.638 nan 8.310 nan 0.000 0.475 180 L N 0.102 121.327 121.223 0.002 0.000 2.141 180 L HA 0.056 4.396 4.340 0.000 0.000 0.209 180 L C 2.375 179.258 176.870 0.021 0.000 1.094 180 L CA 1.244 56.105 54.840 0.035 0.000 0.763 180 L CB -0.378 41.681 42.059 0.000 0.000 0.908 180 L HN 0.393 nan 8.230 nan 0.000 0.437 181 I N -1.093 119.455 120.570 -0.037 0.000 2.703 181 I HA -0.067 4.103 4.170 0.000 0.000 0.259 181 I C 2.673 178.731 176.117 -0.098 0.000 1.151 181 I CA 0.595 61.867 61.300 -0.048 0.000 1.470 181 I CB -0.339 37.632 38.000 -0.048 0.000 1.112 181 I HN 0.080 nan 8.210 nan 0.000 0.437 182 A N 1.408 124.104 122.820 -0.207 0.000 1.940 182 A HA -0.117 4.203 4.320 0.000 0.000 0.219 182 A C 0.927 178.237 177.584 -0.456 0.000 1.176 182 A CA 1.311 53.092 52.037 -0.426 0.000 0.631 182 A CB -0.726 17.832 19.000 -0.736 0.000 0.814 182 A HN 0.289 nan 8.150 nan 0.000 0.446 183 F N -0.822 119.094 119.950 -0.057 0.000 2.399 183 F HA 0.284 4.811 4.527 0.000 0.000 0.328 183 F C 1.147 176.920 175.800 -0.046 0.000 1.084 183 F CA -0.848 57.118 58.000 -0.057 0.000 1.053 183 F CB 0.853 39.815 39.000 -0.063 0.000 1.209 183 F HN 0.005 nan 8.300 nan 0.000 0.502 184 D N 0.562 121.066 120.400 0.173 0.000 2.092 184 D HA -0.087 4.553 4.640 0.000 0.000 0.193 184 D C 0.474 176.813 176.300 0.065 0.000 0.994 184 D CA 1.682 55.730 54.000 0.080 0.000 0.828 184 D CB 0.198 41.035 40.800 0.062 0.000 0.963 184 D HN 0.242 nan 8.370 nan 0.000 0.450 185 K N 0.066 120.505 120.400 0.066 0.000 2.375 185 K HA 0.479 4.799 4.320 0.000 0.000 0.249 185 K C -0.873 175.732 176.600 0.008 0.000 0.942 185 K CA -0.813 55.490 56.287 0.027 0.000 0.806 185 K CB 3.298 35.802 32.500 0.007 0.000 1.227 185 K HN -0.094 nan 8.250 nan 0.000 0.430 186 V N 2.388 122.300 119.914 -0.003 0.000 2.540 186 V HA 0.301 4.421 4.120 0.000 0.000 0.302 186 V C 0.244 176.307 176.094 -0.051 0.000 1.035 186 V CA -0.479 61.799 62.300 -0.038 0.000 0.873 186 V CB 1.685 33.512 31.823 0.007 0.000 0.992 186 V HN 0.570 nan 8.190 nan 0.000 0.428 187 V N 5.887 125.735 119.914 -0.111 0.000 2.365 187 V HA 0.291 4.411 4.120 0.000 0.000 0.232 187 V C 1.122 177.178 176.094 -0.064 0.000 1.065 187 V CA 1.183 63.426 62.300 -0.095 0.000 1.054 187 V CB -0.349 31.369 31.823 -0.175 0.000 0.685 187 V HN 1.134 nan 8.190 nan 0.000 0.480 188 M N 0.872 120.414 119.600 -0.097 0.000 4.046 188 M HA -0.150 4.330 4.480 0.000 0.000 0.157 188 M C -0.201 176.097 176.300 -0.004 0.000 1.532 188 M CA 0.523 55.800 55.300 -0.038 0.000 1.097 188 M CB -0.556 32.045 32.600 0.002 0.000 1.346 188 M HN 0.581 nan 8.290 nan 0.000 0.192 189 T N 3.370 117.933 114.554 0.014 0.000 2.806 189 T HA 0.723 5.073 4.350 0.000 0.000 0.290 189 T C 1.199 175.914 174.700 0.026 0.000 0.966 189 T CA 0.074 62.199 62.100 0.042 0.000 1.060 189 T CB 1.517 70.430 68.868 0.075 0.000 0.927 189 T HN 1.024 nan 8.240 nan 0.000 0.485 190 A N 3.760 126.589 122.820 0.014 0.000 2.042 190 A HA -0.134 4.186 4.320 0.000 0.000 0.222 190 A C 1.984 179.577 177.584 0.016 0.000 1.167 190 A CA 2.257 54.295 52.037 0.003 0.000 0.649 190 A CB -1.176 17.818 19.000 -0.010 0.000 0.809 190 A HN 1.025 nan 8.150 nan 0.000 0.457 191 D N -0.148 120.266 120.400 0.024 0.000 2.218 191 D HA -0.199 4.441 4.640 0.000 0.000 0.194 191 D C 1.608 177.925 176.300 0.028 0.000 1.007 191 D CA 2.333 56.349 54.000 0.027 0.000 0.879 191 D CB -0.172 40.649 40.800 0.035 0.000 0.918 191 D HN 0.450 nan 8.370 nan 0.000 0.449 192 A N -1.230 121.609 122.820 0.031 0.000 2.127 192 A HA 0.232 4.552 4.320 0.000 0.000 0.204 192 A C 2.348 179.965 177.584 0.055 0.000 1.243 192 A CA 0.471 52.530 52.037 0.037 0.000 0.887 192 A CB 0.028 19.046 19.000 0.031 0.000 0.933 192 A HN 0.120 nan 8.150 nan 0.000 0.479 193 V N 1.245 121.190 119.914 0.052 0.000 2.324 193 V HA -0.333 3.787 4.120 0.000 0.000 0.250 193 V C 2.522 178.672 176.094 0.094 0.000 1.060 193 V CA 2.536 64.883 62.300 0.079 0.000 1.042 193 V CB -0.630 31.192 31.823 -0.002 0.000 0.650 193 V HN 0.686 nan 8.190 nan 0.000 0.450 194 K N -0.544 119.890 120.400 0.055 0.000 2.097 194 K HA -0.232 4.088 4.320 0.000 0.000 0.206 194 K C 2.228 178.865 176.600 0.062 0.000 1.049 194 K CA 1.700 58.019 56.287 0.054 0.000 0.933 194 K CB -0.081 32.439 32.500 0.033 0.000 0.717 194 K HN 0.562 nan 8.250 nan 0.000 0.442 195 Q N -0.097 119.737 119.800 0.057 0.000 2.049 195 Q HA -0.089 4.251 4.340 0.000 0.000 0.198 195 Q C 2.184 178.220 176.000 0.060 0.000 0.971 195 Q CA 1.202 57.035 55.803 0.050 0.000 0.833 195 Q CB 0.099 28.861 28.738 0.040 0.000 0.896 195 Q HN 0.142 nan 8.270 nan 0.000 0.434 196 V N 1.160 121.120 119.914 0.078 0.000 2.343 196 V HA -0.259 3.861 4.120 0.000 0.000 0.247 196 V C 2.087 178.228 176.094 0.079 0.000 1.051 196 V CA 1.862 64.207 62.300 0.075 0.000 1.036 196 V CB -0.442 31.438 31.823 0.095 0.000 0.654 196 V HN 0.332 nan 8.190 nan 0.000 0.451 197 E N 0.545 120.828 120.200 0.137 0.000 2.082 197 E HA -0.322 4.028 4.350 0.000 0.000 0.215 197 E C 2.146 178.791 176.600 0.074 0.000 1.048 197 E CA 2.545 59.031 56.400 0.143 0.000 0.869 197 E CB -0.306 29.476 29.700 0.136 0.000 0.773 197 E HN 0.665 nan 8.360 nan 0.000 0.466 198 E N -0.831 119.405 120.200 0.060 0.000 2.072 198 E HA -0.173 4.177 4.350 0.000 0.000 0.191 198 E C 2.171 178.791 176.600 0.034 0.000 0.985 198 E CA 1.069 57.494 56.400 0.042 0.000 0.801 198 E CB -0.133 29.589 29.700 0.037 0.000 0.750 198 E HN 0.303 nan 8.360 nan 0.000 0.452 199 M N 0.230 119.852 119.600 0.036 0.000 2.115 199 M HA -0.229 4.251 4.480 0.000 0.000 0.258 199 M C 1.868 178.186 176.300 0.029 0.000 1.071 199 M CA 1.392 56.714 55.300 0.036 0.000 1.100 199 M CB -0.076 32.550 32.600 0.042 0.000 1.292 199 M HN 0.164 nan 8.290 nan 0.000 0.415 200 L N 0.042 121.269 121.223 0.007 0.000 2.131 200 L HA -0.023 4.317 4.340 0.000 0.000 0.210 200 L C 1.415 178.281 176.870 -0.006 0.000 1.092 200 L CA 1.256 56.086 54.840 -0.016 0.000 0.759 200 L CB -2.305 39.706 42.059 -0.080 0.000 0.903 200 L HN 0.581 nan 8.230 nan 0.000 0.435 201 A N 0.000 122.823 122.820 0.005 0.000 2.254 201 A HA 0.000 4.320 4.320 0.000 0.000 0.244 201 A CA 0.000 52.044 52.037 0.012 0.000 0.836 201 A CB 0.000 19.009 19.000 0.015 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486