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 3i1n_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 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 E N 4.072 124.249 120.200 -0.039 0.000 2.293 2 E HA 0.608 4.958 4.350 0.000 0.000 0.270 2 E C -1.270 175.286 176.600 -0.072 0.000 0.879 2 E CA -0.671 55.696 56.400 -0.056 0.000 0.756 2 E CB 2.771 32.450 29.700 -0.036 0.000 1.208 2 E HN 0.701 nan 8.360 nan 0.000 0.428 3 L N 2.060 123.226 121.223 -0.096 0.000 2.295 3 L HA 0.281 4.621 4.340 0.000 0.000 0.281 3 L C -0.099 176.732 176.870 -0.064 0.000 1.018 3 L CA -0.983 53.798 54.840 -0.098 0.000 0.841 3 L CB 1.569 43.530 42.059 -0.163 0.000 1.218 3 L HN 0.205 nan 8.230 nan 0.000 0.424 4 V N 5.360 125.249 119.914 -0.043 0.000 2.484 4 V HA -0.129 3.991 4.120 0.000 0.000 0.276 4 V C 0.903 176.982 176.094 -0.026 0.000 0.976 4 V CA 0.283 62.566 62.300 -0.029 0.000 1.141 4 V CB 0.098 31.909 31.823 -0.019 0.000 0.975 4 V HN 0.516 nan 8.190 nan 0.000 0.466 5 L N 7.194 128.403 121.223 -0.024 0.000 2.699 5 L HA 0.017 4.357 4.340 0.000 0.000 0.283 5 L C 1.582 178.448 176.870 -0.006 0.000 1.166 5 L CA 0.584 55.414 54.840 -0.017 0.000 1.043 5 L CB -0.650 41.400 42.059 -0.015 0.000 1.369 5 L HN 0.782 nan 8.230 nan 0.000 0.462 6 K N 1.743 122.142 120.400 -0.001 0.000 2.632 6 K HA -0.391 3.930 4.320 0.000 0.000 0.186 6 K C 1.106 177.708 176.600 0.003 0.000 0.727 6 K CA 2.819 59.110 56.287 0.006 0.000 0.898 6 K CB -0.426 32.086 32.500 0.020 0.000 0.632 6 K HN 0.852 nan 8.250 nan 0.000 0.840 7 D N -0.186 120.217 120.400 0.006 0.000 2.429 7 D HA 0.018 4.658 4.640 0.000 0.000 0.242 7 D C 0.884 177.183 176.300 -0.002 0.000 1.076 7 D CA 0.924 54.925 54.000 0.002 0.000 0.955 7 D CB -1.112 39.690 40.800 0.002 0.000 1.076 7 D HN 0.521 nan 8.370 nan 0.000 0.448 8 A N 1.454 124.273 122.820 -0.002 0.000 3.509 8 A HA -0.085 4.235 4.320 0.000 0.000 0.283 8 A C 0.542 178.123 177.584 -0.006 0.000 2.185 8 A CA 0.362 52.397 52.037 -0.004 0.000 1.445 8 A CB -1.646 17.352 19.000 -0.003 0.000 0.794 8 A HN 0.366 nan 8.150 nan 0.000 0.560 9 Q N 1.088 120.884 119.800 -0.007 0.000 2.955 9 Q HA 0.017 4.357 4.340 0.000 0.000 0.361 9 Q C 0.513 176.506 176.000 -0.010 0.000 1.060 9 Q CA 1.510 57.307 55.803 -0.009 0.000 1.177 9 Q CB 0.065 28.799 28.738 -0.008 0.000 0.991 9 Q HN 0.635 nan 8.270 nan 0.000 0.414 10 S N 2.410 118.102 115.700 -0.014 0.000 2.501 10 S HA 0.445 4.915 4.470 0.000 0.000 0.250 10 S C -0.807 173.780 174.600 -0.021 0.000 0.959 10 S CA 0.608 58.798 58.200 -0.015 0.000 1.250 10 S CB -0.408 62.783 63.200 -0.014 0.000 0.933 10 S HN 1.843 nan 8.310 nan 0.000 0.420 11 A N 1.808 124.611 122.820 -0.027 0.000 2.423 11 A HA -0.083 4.237 4.320 0.000 0.000 0.682 11 A C 0.457 178.014 177.584 -0.046 0.000 0.145 11 A CA 0.693 52.708 52.037 -0.038 0.000 0.058 11 A CB -1.276 17.705 19.000 -0.032 0.000 3.950 11 A HN 0.665 nan 8.150 nan 0.000 0.545 12 L N 1.742 122.924 121.223 -0.068 0.000 2.357 12 L HA 0.172 4.512 4.340 0.000 0.000 0.211 12 L C 1.077 177.899 176.870 -0.079 0.000 1.075 12 L CA 2.486 57.280 54.840 -0.077 0.000 0.830 12 L CB -0.783 41.212 42.059 -0.106 0.000 0.996 12 L HN 1.524 nan 8.230 nan 0.000 0.467 13 T N 0.363 114.864 114.554 -0.089 0.000 1.451 13 T HA -0.081 4.270 4.350 0.000 0.000 0.669 13 T C -0.372 174.279 174.700 -0.082 0.000 0.957 13 T CA 0.547 62.606 62.100 -0.069 0.000 3.547 13 T CB -1.319 67.526 68.868 -0.038 0.000 2.038 13 T HN 0.242 nan 8.240 nan 0.000 0.411 14 V N 0.050 119.905 119.914 -0.098 0.000 3.102 14 V HA 0.888 5.008 4.120 0.000 0.000 0.312 14 V C 0.550 176.676 176.094 0.054 0.000 1.135 14 V CA -1.287 60.963 62.300 -0.084 0.000 1.022 14 V CB 2.417 34.002 31.823 -0.396 0.000 1.056 14 V HN 0.715 nan 8.190 nan 0.000 0.436 15 S N 1.139 116.934 115.700 0.159 0.000 2.509 15 S HA 0.051 4.521 4.470 0.000 0.000 0.287 15 S C 1.095 175.818 174.600 0.204 0.000 1.248 15 S CA 0.355 58.651 58.200 0.159 0.000 1.089 15 S CB 0.255 63.543 63.200 0.147 0.000 0.900 15 S HN 1.012 nan 8.310 nan 0.000 0.496 16 E N 2.969 123.244 120.200 0.124 0.000 2.265 16 E HA -0.182 4.168 4.350 0.000 0.000 0.196 16 E C 1.696 178.354 176.600 0.098 0.000 0.996 16 E CA 1.501 57.971 56.400 0.116 0.000 0.832 16 E CB -0.052 29.689 29.700 0.069 0.000 0.756 16 E HN 0.845 nan 8.360 nan 0.000 0.491 17 T N -2.460 112.136 114.554 0.071 0.000 3.085 17 T HA -0.067 4.283 4.350 0.000 0.000 0.263 17 T C 1.683 176.376 174.700 -0.012 0.000 1.127 17 T CA 1.186 63.303 62.100 0.029 0.000 1.103 17 T CB -0.014 68.865 68.868 0.019 0.000 0.921 17 T HN 0.162 nan 8.240 nan 0.000 0.510 18 T N -2.390 112.154 114.554 -0.017 0.000 3.145 18 T HA 0.441 4.791 4.350 0.000 0.000 0.281 18 T C 0.329 174.687 174.700 -0.569 0.000 1.003 18 T CA -0.640 61.313 62.100 -0.245 0.000 0.901 18 T CB -0.214 68.497 68.868 -0.263 0.000 1.112 18 T HN 0.283 nan 8.240 nan 0.000 0.535 19 F N -0.078 119.878 119.950 0.010 0.000 3.021 19 F HA 0.498 5.025 4.527 0.000 0.000 0.376 19 F C 1.543 177.350 175.800 0.012 0.000 1.075 19 F CA -0.457 57.548 58.000 0.009 0.000 1.073 19 F CB 1.082 40.085 39.000 0.004 0.000 1.243 19 F HN 0.301 nan 8.300 nan 0.000 0.540 20 G N 0.918 109.808 108.800 0.150 0.000 4.424 20 G HA2 0.255 4.215 3.960 0.000 0.000 0.287 20 G HA3 0.255 4.215 3.960 0.000 0.000 0.287 20 G C -0.072 174.866 174.900 0.064 0.000 1.023 20 G CA -0.435 44.725 45.100 0.100 0.000 0.790 20 G HN 0.139 nan 8.290 nan 0.000 0.468 21 R N -0.049 120.480 120.500 0.049 0.000 2.549 21 R HA 0.478 4.818 4.340 0.000 0.000 0.267 21 R C -1.152 175.184 176.300 0.060 0.000 1.045 21 R CA -0.616 55.506 56.100 0.037 0.000 1.115 21 R CB 0.861 31.167 30.300 0.010 0.000 1.121 21 R HN -0.102 nan 8.270 nan 0.000 0.543 22 D N 1.233 121.666 120.400 0.054 0.000 2.341 22 D HA 0.018 4.658 4.640 0.000 0.000 0.245 22 D C -0.734 175.637 176.300 0.118 0.000 1.106 22 D CA 0.086 54.135 54.000 0.082 0.000 0.905 22 D CB 0.621 41.452 40.800 0.051 0.000 1.202 22 D HN 0.338 nan 8.370 nan 0.000 0.426 23 F N 2.207 122.149 119.950 -0.014 0.000 2.438 23 F HA 0.050 4.578 4.527 0.000 0.000 0.360 23 F C 0.821 176.611 175.800 -0.016 0.000 1.118 23 F CA -0.567 57.422 58.000 -0.018 0.000 1.164 23 F CB -0.187 38.805 39.000 -0.014 0.000 1.131 23 F HN 0.180 nan 8.300 nan 0.000 0.527 24 N N 5.368 123.779 118.700 -0.481 0.000 2.807 24 N HA -0.016 4.724 4.740 0.000 0.000 0.259 24 N C 1.273 176.359 175.510 -0.706 0.000 1.149 24 N CA -0.059 52.729 53.050 -0.437 0.000 1.042 24 N CB 0.231 38.569 38.487 -0.249 0.000 1.367 24 N HN 0.901 nan 8.380 nan 0.000 0.516 25 E N 2.822 122.580 120.200 -0.736 0.000 2.118 25 E HA -0.248 4.102 4.350 0.000 0.000 0.195 25 E C 1.653 178.102 176.600 -0.252 0.000 0.992 25 E CA 1.336 57.383 56.400 -0.589 0.000 0.804 25 E CB 0.059 29.686 29.700 -0.122 0.000 0.741 25 E HN 0.736 nan 8.360 nan 0.000 0.458 26 A N 1.191 123.905 122.820 -0.176 0.000 1.858 26 A HA -0.183 4.137 4.320 0.000 0.000 0.216 26 A C 2.174 179.733 177.584 -0.041 0.000 1.190 26 A CA 1.517 53.507 52.037 -0.078 0.000 0.617 26 A CB -0.804 18.155 19.000 -0.068 0.000 0.827 26 A HN 0.409 nan 8.150 nan 0.000 0.443 27 L N -0.068 121.091 121.223 -0.106 0.000 2.012 27 L HA -0.111 4.229 4.340 0.000 0.000 0.210 27 L C 2.396 179.222 176.870 -0.073 0.000 1.073 27 L CA 2.469 57.261 54.840 -0.081 0.000 0.748 27 L CB -0.705 41.288 42.059 -0.110 0.000 0.891 27 L HN 0.234 nan 8.230 nan 0.000 0.431 28 V N -0.765 119.064 119.914 -0.141 0.000 2.490 28 V HA -0.327 3.793 4.120 0.000 0.000 0.250 28 V C 2.557 178.650 176.094 -0.003 0.000 1.061 28 V CA 2.234 64.478 62.300 -0.094 0.000 1.064 28 V CB -0.707 31.039 31.823 -0.129 0.000 0.670 28 V HN 0.881 nan 8.190 nan 0.000 0.461 29 H N 0.406 119.437 119.070 -0.066 0.000 2.267 29 H HA -0.243 4.314 4.556 0.000 0.000 0.297 29 H C 2.328 177.653 175.328 -0.005 0.000 1.080 29 H CA 2.719 58.755 56.048 -0.021 0.000 1.278 29 H CB -0.424 29.323 29.762 -0.024 0.000 1.365 29 H HN 0.594 nan 8.280 nan 0.000 0.489 30 Q N -0.037 119.764 119.800 0.002 0.000 2.096 30 Q HA -0.179 4.161 4.340 0.000 0.000 0.208 30 Q C 2.291 178.262 176.000 -0.048 0.000 0.993 30 Q CA 2.573 58.352 55.803 -0.041 0.000 0.862 30 Q CB -0.143 28.611 28.738 0.026 0.000 0.915 30 Q HN 0.443 nan 8.270 nan 0.000 0.416 31 V N 0.688 120.594 119.914 -0.014 0.000 2.261 31 V HA -0.255 3.865 4.120 0.000 0.000 0.246 31 V C 2.495 178.620 176.094 0.052 0.000 1.047 31 V CA 1.651 63.976 62.300 0.042 0.000 1.015 31 V CB -0.966 30.877 31.823 0.034 0.000 0.642 31 V HN 0.571 nan 8.190 nan 0.000 0.446 32 V N -1.320 118.585 119.914 -0.016 0.000 2.233 32 V HA -0.227 3.893 4.120 0.000 0.000 0.247 32 V C 2.253 178.342 176.094 -0.009 0.000 1.050 32 V CA 2.223 64.513 62.300 -0.018 0.000 1.010 32 V CB -1.268 30.526 31.823 -0.049 0.000 0.637 32 V HN 0.261 nan 8.190 nan 0.000 0.444 33 V N 1.382 121.209 119.914 -0.146 0.000 2.250 33 V HA -0.326 3.794 4.120 0.000 0.000 0.250 33 V C 3.148 179.229 176.094 -0.021 0.000 1.060 33 V CA 2.911 65.126 62.300 -0.142 0.000 1.030 33 V CB -1.542 30.096 31.823 -0.309 0.000 0.643 33 V HN 0.751 nan 8.190 nan 0.000 0.445 34 A N -1.901 120.918 122.820 -0.001 0.000 2.076 34 A HA -0.267 4.053 4.320 0.000 0.000 0.220 34 A C 2.074 179.706 177.584 0.080 0.000 1.160 34 A CA 2.109 54.168 52.037 0.037 0.000 0.653 34 A CB -0.645 18.382 19.000 0.045 0.000 0.801 34 A HN 0.719 nan 8.150 nan 0.000 0.455 35 Y N -0.200 120.102 120.300 0.003 0.000 2.347 35 Y HA 0.230 4.780 4.550 0.000 0.000 0.294 35 Y C 2.513 178.422 175.900 0.015 0.000 1.117 35 Y CA 0.677 58.791 58.100 0.024 0.000 1.184 35 Y CB -0.365 38.122 38.460 0.045 0.000 1.047 35 Y HN 0.261 nan 8.280 nan 0.000 0.546 36 A N 0.861 123.840 122.820 0.265 0.000 2.014 36 A HA 0.251 4.571 4.320 0.000 0.000 0.218 36 A C 1.557 179.183 177.584 0.071 0.000 1.163 36 A CA 0.669 52.815 52.037 0.181 0.000 0.652 36 A CB -1.283 17.782 19.000 0.108 0.000 0.808 36 A HN 0.406 nan 8.150 nan 0.000 0.449 37 A N -2.078 120.767 122.820 0.041 0.000 2.386 37 A HA 0.470 4.790 4.320 0.000 0.000 0.248 37 A C 1.718 179.297 177.584 -0.008 0.000 1.082 37 A CA 0.409 52.458 52.037 0.020 0.000 0.789 37 A CB -0.443 18.567 19.000 0.017 0.000 1.025 37 A HN 1.925 nan 8.150 nan 0.000 0.490 38 G N -0.142 108.666 108.800 0.015 0.000 2.257 38 G HA2 -0.134 3.826 3.960 0.000 0.000 0.267 38 G HA3 -0.134 3.826 3.960 0.000 0.000 0.267 38 G C 1.173 176.023 174.900 -0.083 0.000 0.984 38 G CA 1.293 46.371 45.100 -0.035 0.000 0.626 38 G HN 2.011 nan 8.290 nan 0.000 0.540 39 A N 0.006 122.780 122.820 -0.076 0.000 2.167 39 A HA 0.346 4.666 4.320 0.000 0.000 0.214 39 A C 1.549 179.137 177.584 0.006 0.000 1.151 39 A CA 0.766 52.774 52.037 -0.048 0.000 0.735 39 A CB -0.058 18.948 19.000 0.010 0.000 0.802 39 A HN 0.462 nan 8.150 nan 0.000 0.467 40 R N 0.869 121.388 120.500 0.031 0.000 2.490 40 R HA 0.245 4.585 4.340 0.000 0.000 0.280 40 R C -0.060 176.272 176.300 0.052 0.000 1.077 40 R CA -0.002 56.144 56.100 0.075 0.000 1.065 40 R CB 0.485 30.891 30.300 0.178 0.000 1.003 40 R HN 0.743 nan 8.270 nan 0.000 0.470 41 Q N 0.453 120.281 119.800 0.047 0.000 2.241 41 Q HA 0.511 4.851 4.340 0.000 0.000 0.262 41 Q C 0.388 176.397 176.000 0.015 0.000 1.014 41 Q CA -0.947 54.865 55.803 0.014 0.000 0.885 41 Q CB 1.349 30.092 28.738 0.008 0.000 1.311 41 Q HN 0.586 nan 8.270 nan 0.000 0.461 42 G N 0.528 109.305 108.800 -0.039 0.000 2.832 42 G HA2 0.264 4.224 3.960 0.000 0.000 0.187 42 G HA3 0.264 4.224 3.960 0.000 0.000 0.187 42 G C -0.158 174.736 174.900 -0.008 0.000 1.817 42 G CA 0.416 45.478 45.100 -0.063 0.000 0.896 42 G HN 1.538 nan 8.290 nan 0.000 0.453 43 T N -1.865 112.680 114.554 -0.015 0.000 2.340 43 T HA -0.095 4.255 4.350 0.000 0.000 0.534 43 T C -0.421 174.287 174.700 0.013 0.000 0.845 43 T CA 0.725 62.825 62.100 -0.000 0.000 2.838 43 T CB -1.364 67.506 68.868 0.004 0.000 1.755 43 T HN 0.796 nan 8.240 nan 0.000 0.500 44 R N 1.624 122.131 120.500 0.011 0.000 2.561 44 R HA 0.776 5.116 4.340 0.000 0.000 0.266 44 R C 0.629 176.940 176.300 0.019 0.000 1.091 44 R CA -0.015 56.098 56.100 0.021 0.000 0.927 44 R CB 1.827 32.146 30.300 0.030 0.000 1.240 44 R HN 0.844 nan 8.270 nan 0.000 0.449 45 A N 2.435 125.269 122.820 0.023 0.000 3.720 45 A HA 0.223 4.543 4.320 0.000 0.000 0.157 45 A C -0.477 177.120 177.584 0.022 0.000 1.736 45 A CA 0.586 52.635 52.037 0.020 0.000 1.289 45 A CB -0.448 18.564 19.000 0.020 0.000 1.598 45 A HN 0.768 nan 8.150 nan 0.000 0.692 46 Q N -1.027 118.787 119.800 0.023 0.000 3.230 46 Q HA -0.196 4.144 4.340 0.000 0.000 0.052 46 Q C -1.290 174.719 176.000 0.015 0.000 1.712 46 Q CA 1.312 57.128 55.803 0.022 0.000 0.241 46 Q CB -0.763 27.994 28.738 0.032 0.000 0.612 46 Q HN 0.635 nan 8.270 nan 0.000 0.330 47 K N 1.583 121.989 120.400 0.009 0.000 2.156 47 K HA 0.602 4.922 4.320 0.000 0.000 0.250 47 K C 0.264 176.858 176.600 -0.010 0.000 0.955 47 K CA -0.178 56.109 56.287 -0.000 0.000 0.855 47 K CB 1.751 34.250 32.500 -0.001 0.000 1.101 47 K HN 0.827 nan 8.250 nan 0.000 0.434 48 T N -1.943 112.598 114.554 -0.022 0.000 2.943 48 T HA 0.177 4.527 4.350 0.000 0.000 0.284 48 T C 1.249 175.920 174.700 -0.048 0.000 1.015 48 T CA -0.877 61.197 62.100 -0.044 0.000 1.042 48 T CB 1.187 70.023 68.868 -0.052 0.000 1.055 48 T HN 0.755 nan 8.240 nan 0.000 0.500 49 R N 1.202 121.661 120.500 -0.067 0.000 2.204 49 R HA -0.172 4.168 4.340 0.000 0.000 0.253 49 R C 2.143 178.405 176.300 -0.063 0.000 1.172 49 R CA 1.695 57.754 56.100 -0.069 0.000 0.994 49 R CB -1.364 28.878 30.300 -0.096 0.000 0.874 49 R HN 0.676 nan 8.270 nan 0.000 0.462 50 A N 2.008 124.792 122.820 -0.059 0.000 1.933 50 A HA -0.189 4.131 4.320 0.000 0.000 0.218 50 A C 1.502 179.063 177.584 -0.039 0.000 1.175 50 A CA 1.505 53.512 52.037 -0.050 0.000 0.628 50 A CB -0.253 18.720 19.000 -0.045 0.000 0.814 50 A HN 0.733 nan 8.150 nan 0.000 0.444 51 E N -0.587 119.594 120.200 -0.032 0.000 2.869 51 E HA 0.412 4.762 4.350 0.000 0.000 0.207 51 E C -1.067 175.523 176.600 -0.017 0.000 0.986 51 E CA -0.321 56.066 56.400 -0.022 0.000 1.131 51 E CB 0.351 30.040 29.700 -0.017 0.000 1.098 51 E HN 0.113 nan 8.360 nan 0.000 0.459 52 V N 1.720 121.622 119.914 -0.019 0.000 2.357 52 V HA 0.167 4.287 4.120 0.000 0.000 0.284 52 V C 0.350 176.438 176.094 -0.010 0.000 1.018 52 V CA -0.799 61.495 62.300 -0.011 0.000 0.841 52 V CB 1.343 33.160 31.823 -0.010 0.000 0.991 52 V HN 0.273 nan 8.190 nan 0.000 0.437 53 T N 4.761 119.312 114.554 -0.005 0.000 2.709 53 T HA 0.393 4.743 4.350 0.000 0.000 0.269 53 T C 0.719 175.418 174.700 -0.003 0.000 1.008 53 T CA 1.033 63.131 62.100 -0.004 0.000 1.194 53 T CB -0.048 68.820 68.868 0.001 0.000 0.986 53 T HN 1.196 nan 8.240 nan 0.000 0.508 54 G N 1.708 110.502 108.800 -0.009 0.000 2.450 54 G HA2 0.621 4.581 3.960 0.000 0.000 0.273 54 G HA3 0.621 4.581 3.960 0.000 0.000 0.273 54 G C -1.018 173.870 174.900 -0.020 0.000 1.221 54 G CA -0.148 44.945 45.100 -0.011 0.000 0.900 54 G HN 1.087 nan 8.290 nan 0.000 0.483 55 S N -1.924 113.758 115.700 -0.030 0.000 2.607 55 S HA 0.619 5.089 4.470 0.000 0.000 0.273 55 S C 1.027 175.592 174.600 -0.058 0.000 1.148 55 S CA 0.710 58.888 58.200 -0.037 0.000 0.833 55 S CB 1.301 64.486 63.200 -0.026 0.000 1.130 55 S HN 1.963 nan 8.310 nan 0.000 0.470 56 G N 0.340 109.104 108.800 -0.059 0.000 2.679 56 G HA2 0.033 3.993 3.960 0.000 0.000 0.212 56 G HA3 0.033 3.993 3.960 0.000 0.000 0.212 56 G C 0.436 175.282 174.900 -0.091 0.000 1.137 56 G CA 0.228 45.282 45.100 -0.077 0.000 0.787 56 G HN 0.859 nan 8.290 nan 0.000 0.534 57 K N 1.120 121.475 120.400 -0.075 0.000 2.451 57 K HA 0.117 4.437 4.320 0.000 0.000 0.280 57 K C 0.304 176.835 176.600 -0.116 0.000 1.020 57 K CA -0.396 55.846 56.287 -0.075 0.000 1.008 57 K CB 0.349 32.824 32.500 -0.042 0.000 0.917 57 K HN -0.039 nan 8.250 nan 0.000 0.478 58 K N 6.144 126.467 120.400 -0.129 0.000 2.382 58 K HA 0.017 4.337 4.320 0.000 0.000 0.286 58 K C -1.851 174.635 176.600 -0.190 0.000 1.062 58 K CA -1.566 54.599 56.287 -0.203 0.000 1.000 58 K CB 0.594 32.990 32.500 -0.174 0.000 0.954 58 K HN 0.470 nan 8.250 nan 0.000 0.470 59 P HA -0.193 nan 4.420 nan 0.000 0.222 59 P C -0.638 176.724 177.300 0.104 0.000 1.157 59 P CA 1.628 64.638 63.100 -0.151 0.000 0.905 59 P CB -0.008 31.390 31.700 -0.502 0.000 0.792 60 W N -3.151 118.177 121.300 0.047 0.000 2.962 60 W HA 0.501 5.161 4.660 0.000 0.000 0.405 60 W C -0.782 175.751 176.519 0.023 0.000 1.121 60 W CA -1.015 56.354 57.345 0.040 0.000 1.164 60 W CB 0.221 29.716 29.460 0.059 0.000 1.489 60 W HN -0.457 nan 8.180 nan 0.000 0.599 61 R N 0.813 121.562 120.500 0.415 0.000 2.577 61 R HA 0.227 4.567 4.340 0.000 0.000 0.269 61 R C 0.909 177.352 176.300 0.238 0.000 1.084 61 R CA -0.549 55.684 56.100 0.221 0.000 1.163 61 R CB 0.745 31.150 30.300 0.175 0.000 1.100 61 R HN 0.660 nan 8.270 nan 0.000 0.547 62 Q N 0.786 120.652 119.800 0.109 0.000 2.167 62 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 62 Q C -0.445 175.629 176.000 0.124 0.000 0.970 62 Q CA 1.707 57.564 55.803 0.090 0.000 0.855 62 Q CB 0.417 29.176 28.738 0.034 0.000 0.911 62 Q HN 0.375 nan 8.270 nan 0.000 0.438 63 K N -2.485 117.984 120.400 0.115 0.000 2.498 63 K HA 0.532 4.852 4.320 0.000 0.000 0.254 63 K C -0.333 176.315 176.600 0.080 0.000 0.933 63 K CA -0.183 56.158 56.287 0.090 0.000 0.806 63 K CB 1.959 34.493 32.500 0.058 0.000 1.301 63 K HN 0.068 nan 8.250 nan 0.000 0.432 64 G N 0.843 109.679 108.800 0.060 0.000 2.436 64 G HA2 -0.272 3.688 3.960 0.000 0.000 0.204 64 G HA3 -0.272 3.688 3.960 0.000 0.000 0.204 64 G C 0.318 175.226 174.900 0.013 0.000 1.026 64 G CA 0.171 45.292 45.100 0.035 0.000 0.658 64 G HN 0.671 nan 8.290 nan 0.000 0.499 65 T N 0.617 115.177 114.554 0.009 0.000 2.918 65 T HA 0.501 4.851 4.350 0.000 0.000 0.302 65 T C 1.847 176.507 174.700 -0.067 0.000 1.045 65 T CA 0.858 62.919 62.100 -0.063 0.000 1.114 65 T CB 1.186 69.963 68.868 -0.152 0.000 0.965 65 T HN 1.264 nan 8.240 nan 0.000 0.540 66 G N 3.642 112.386 108.800 -0.094 0.000 2.535 66 G HA2 -0.042 3.918 3.960 0.000 0.000 0.218 66 G HA3 -0.042 3.918 3.960 0.000 0.000 0.218 66 G C 1.029 175.882 174.900 -0.078 0.000 1.122 66 G CA 0.071 45.128 45.100 -0.071 0.000 0.769 66 G HN 0.641 nan 8.290 nan 0.000 0.549 67 R N -0.090 120.305 120.500 -0.175 0.000 2.840 67 R HA 0.431 4.771 4.340 0.000 0.000 0.282 67 R C -0.003 176.373 176.300 0.128 0.000 1.133 67 R CA 0.173 56.162 56.100 -0.186 0.000 1.208 67 R CB 0.187 30.012 30.300 -0.792 0.000 1.160 67 R HN 0.091 nan 8.270 nan 0.000 0.576 68 A N 1.945 124.971 122.820 0.343 0.000 2.256 68 A HA 0.357 4.677 4.320 0.000 0.000 0.317 68 A C 0.489 178.404 177.584 0.552 0.000 1.318 68 A CA -0.594 51.679 52.037 0.393 0.000 0.894 68 A CB 0.487 19.666 19.000 0.298 0.000 1.165 68 A HN 0.749 nan 8.150 nan 0.000 0.525 69 R N 1.694 122.418 120.500 0.374 0.000 3.789 69 R HA -0.343 3.997 4.340 0.000 0.000 0.418 69 R C 0.762 177.038 176.300 -0.039 0.000 0.309 69 R CA 2.165 58.367 56.100 0.171 0.000 1.202 69 R CB -2.608 27.741 30.300 0.081 0.000 0.845 69 R HN 2.429 nan 8.270 nan 0.000 0.543 70 S N -0.658 114.922 115.700 -0.200 0.000 3.282 70 S HA 0.026 4.496 4.470 0.000 0.000 0.856 70 S C 0.445 174.670 174.600 -0.624 0.000 1.110 70 S CA 1.550 59.346 58.200 -0.673 0.000 1.106 70 S CB -0.938 61.527 63.200 -1.225 0.000 0.770 70 S HN 1.534 nan 8.310 nan 0.000 0.262 71 G N 0.934 109.338 108.800 -0.660 0.000 2.524 71 G HA2 0.490 4.450 3.960 0.000 0.000 0.165 71 G HA3 0.490 4.450 3.960 0.000 0.000 0.165 71 G C -0.019 174.619 174.900 -0.437 0.000 1.427 71 G CA 0.776 45.602 45.100 -0.455 0.000 0.794 71 G HN 1.855 nan 8.290 nan 0.000 1.024 72 S N 0.061 115.415 115.700 -0.576 0.000 2.706 72 S HA 0.301 4.771 4.470 0.000 0.000 0.270 72 S C 0.329 174.597 174.600 -0.553 0.000 1.163 72 S CA -0.600 57.335 58.200 -0.443 0.000 1.042 72 S CB 0.916 63.921 63.200 -0.324 0.000 1.079 72 S HN 0.266 nan 8.310 nan 0.000 0.474 73 I N 4.605 124.966 120.570 -0.349 0.000 3.164 73 I HA -0.006 4.164 4.170 0.000 0.000 0.278 73 I C 1.061 177.142 176.117 -0.059 0.000 1.320 73 I CA 1.016 62.221 61.300 -0.158 0.000 1.422 73 I CB -0.149 37.883 38.000 0.053 0.000 1.066 73 I HN 0.580 nan 8.210 nan 0.000 0.503 74 K N 0.060 120.369 120.400 -0.152 0.000 2.358 74 K HA 0.116 4.436 4.320 0.000 0.000 0.197 74 K C 0.866 177.412 176.600 -0.090 0.000 1.025 74 K CA -0.080 56.160 56.287 -0.078 0.000 1.104 74 K CB 0.359 32.809 32.500 -0.083 0.000 0.855 74 K HN 0.144 nan 8.250 nan 0.000 0.531 75 S N 3.291 118.876 115.700 -0.192 0.000 2.563 75 S HA 0.010 4.480 4.470 0.000 0.000 0.294 75 S C -1.341 173.273 174.600 0.023 0.000 1.279 75 S CA -1.159 56.950 58.200 -0.151 0.000 1.069 75 S CB 0.574 63.585 63.200 -0.315 0.000 0.828 75 S HN 0.092 nan 8.310 nan 0.000 0.497 76 P HA -0.040 nan 4.420 nan 0.000 0.234 76 P C 1.328 178.682 177.300 0.090 0.000 1.167 76 P CA 0.595 63.711 63.100 0.027 0.000 0.763 76 P CB -0.110 31.570 31.700 -0.033 0.000 0.835 77 I N -3.699 116.960 120.570 0.149 0.000 3.035 77 I HA 0.120 4.290 4.170 0.000 0.000 0.271 77 I C 0.865 177.167 176.117 0.308 0.000 1.190 77 I CA -0.092 61.331 61.300 0.204 0.000 1.472 77 I CB -0.155 37.971 38.000 0.209 0.000 1.116 77 I HN -0.177 nan 8.210 nan 0.000 0.443 78 W N 3.205 124.504 121.300 -0.001 0.000 2.187 78 W HA -0.004 4.656 4.660 -0.000 0.000 0.348 78 W C 1.673 178.198 176.519 0.009 0.000 1.282 78 W CA -0.398 56.953 57.345 0.009 0.000 1.271 78 W CB 0.552 30.007 29.460 -0.008 0.000 1.170 78 W HN 0.209 nan 8.180 nan 0.000 0.583 79 R N 1.113 121.671 120.500 0.098 0.000 0.828 79 R HA -0.141 4.199 4.340 0.000 0.000 0.058 79 R C 0.601 176.960 176.300 0.099 0.000 0.432 79 R CA 0.821 56.955 56.100 0.058 0.000 2.121 79 R CB -0.998 29.302 30.300 -0.001 0.000 0.470 79 R HN 0.362 nan 8.270 nan 0.000 0.799 80 S N -0.224 115.522 115.700 0.076 0.000 2.811 80 S HA 0.215 4.685 4.470 0.000 0.000 0.325 80 S C -0.358 174.289 174.600 0.078 0.000 1.224 80 S CA 0.927 59.167 58.200 0.067 0.000 1.125 80 S CB -0.827 62.406 63.200 0.054 0.000 0.867 80 S HN 0.806 nan 8.310 nan 0.000 0.512 81 G N 2.574 111.410 108.800 0.060 0.000 3.067 81 G HA2 0.423 4.383 3.960 0.000 0.000 0.686 81 G HA3 0.423 4.383 3.960 0.000 0.000 0.686 81 G C 0.112 175.039 174.900 0.046 0.000 1.119 81 G CA -0.380 44.747 45.100 0.045 0.000 0.790 81 G HN 1.547 nan 8.290 nan 0.000 0.605 82 G N -0.739 108.073 108.800 0.020 0.000 2.060 82 G HA2 0.575 4.535 3.960 0.000 0.000 0.060 82 G HA3 0.575 4.535 3.960 0.000 0.000 0.060 82 G C 0.355 175.249 174.900 -0.010 0.000 0.724 82 G CA 1.260 46.363 45.100 0.004 0.000 1.129 82 G HN 2.433 nan 8.290 nan 0.000 0.374 83 V N 1.232 121.147 119.914 0.002 0.000 3.556 83 V HA -0.213 3.907 4.120 0.000 0.000 0.463 83 V C 1.664 177.730 176.094 -0.047 0.000 0.681 83 V CA 1.711 64.013 62.300 0.003 0.000 1.957 83 V CB -1.666 30.167 31.823 0.016 0.000 2.397 83 V HN 1.493 nan 8.190 nan 0.000 0.496 84 T N 2.696 117.215 114.554 -0.059 0.000 2.788 84 T HA -0.021 4.329 4.350 0.000 0.000 0.268 84 T C 0.571 174.938 174.700 -0.556 0.000 1.044 84 T CA 2.111 64.047 62.100 -0.274 0.000 1.139 84 T CB -0.102 68.663 68.868 -0.173 0.000 0.867 84 T HN 0.567 nan 8.240 nan 0.000 0.454 85 F N 1.342 121.299 119.950 0.011 0.000 2.623 85 F HA 0.635 5.162 4.527 0.000 0.000 0.361 85 F C 0.671 176.478 175.800 0.011 0.000 1.469 85 F CA -1.657 56.349 58.000 0.010 0.000 1.126 85 F CB -0.227 38.780 39.000 0.011 0.000 1.221 85 F HN 0.080 nan 8.300 nan 0.000 0.536 86 A N 1.162 124.042 122.820 0.099 0.000 2.632 86 A HA 0.325 4.645 4.320 0.000 0.000 0.231 86 A C 0.809 178.443 177.584 0.083 0.000 1.027 86 A CA 0.546 52.625 52.037 0.071 0.000 0.759 86 A CB -0.150 18.866 19.000 0.028 0.000 0.939 86 A HN 0.637 nan 8.150 nan 0.000 0.505 87 A N 3.433 126.293 122.820 0.067 0.000 2.371 87 A HA 0.584 4.904 4.320 0.000 0.000 0.257 87 A C 0.690 178.297 177.584 0.038 0.000 1.089 87 A CA -0.372 51.700 52.037 0.058 0.000 0.794 87 A CB 0.234 19.267 19.000 0.054 0.000 1.029 87 A HN 0.829 nan 8.150 nan 0.000 0.488 88 R N 1.187 121.705 120.500 0.030 0.000 2.782 88 R HA 0.531 4.871 4.340 0.000 0.000 0.258 88 R C -2.739 173.561 176.300 0.000 0.000 1.055 88 R CA -2.230 53.877 56.100 0.012 0.000 1.065 88 R CB 0.141 30.445 30.300 0.006 0.000 1.172 88 R HN 0.555 nan 8.270 nan 0.000 0.510 89 P HA 0.052 nan 4.420 nan 0.000 0.268 89 P C -0.927 176.331 177.300 -0.071 0.000 1.204 89 P CA 0.114 63.192 63.100 -0.037 0.000 0.768 89 P CB 0.640 32.320 31.700 -0.034 0.000 0.842 90 Q N 0.789 120.504 119.800 -0.142 0.000 2.458 90 Q HA 0.481 4.821 4.340 0.000 0.000 0.282 90 Q C -0.751 175.031 176.000 -0.364 0.000 1.106 90 Q CA -0.953 54.710 55.803 -0.232 0.000 0.814 90 Q CB 1.985 30.558 28.738 -0.274 0.000 1.425 90 Q HN 0.421 nan 8.270 nan 0.000 0.437 91 D N 0.275 120.494 120.400 -0.302 0.000 2.349 91 D HA 0.165 4.805 4.640 0.000 0.000 0.232 91 D C -0.509 175.650 176.300 -0.235 0.000 1.071 91 D CA -0.352 53.499 54.000 -0.249 0.000 0.832 91 D CB 0.709 41.437 40.800 -0.119 0.000 1.086 91 D HN 0.663 nan 8.370 nan 0.000 0.504 92 H N 1.162 120.221 119.070 -0.018 0.000 2.524 92 H HA 0.148 4.704 4.556 0.000 0.000 0.280 92 H C 0.507 175.820 175.328 -0.024 0.000 1.018 92 H CA -0.406 55.632 56.048 -0.017 0.000 1.165 92 H CB 0.534 30.288 29.762 -0.013 0.000 1.411 92 H HN 0.196 nan 8.280 nan 0.000 0.569 93 S N 1.170 116.894 115.700 0.041 0.000 2.568 93 S HA 0.041 4.511 4.470 0.000 0.000 0.282 93 S C 0.413 175.020 174.600 0.012 0.000 1.338 93 S CA -0.172 58.032 58.200 0.006 0.000 1.045 93 S CB 1.252 64.435 63.200 -0.028 0.000 0.873 93 S HN 0.432 nan 8.310 nan 0.000 0.516 94 Q N 0.541 120.342 119.800 0.002 0.000 2.333 94 Q HA 0.390 4.730 4.340 0.000 0.000 0.266 94 Q C 1.003 177.000 176.000 -0.005 0.000 1.053 94 Q CA -0.897 54.910 55.803 0.006 0.000 0.890 94 Q CB 1.378 30.123 28.738 0.012 0.000 1.337 94 Q HN 0.647 nan 8.270 nan 0.000 0.474 95 K N -0.163 120.237 120.400 0.000 0.000 2.025 95 K HA 0.108 4.428 4.320 0.000 0.000 0.211 95 K C -0.563 176.038 176.600 0.003 0.000 1.029 95 K CA 0.671 56.955 56.287 -0.005 0.000 0.948 95 K CB 0.216 32.714 32.500 -0.003 0.000 0.768 95 K HN 0.390 nan 8.250 nan 0.000 0.446 96 V N 1.959 121.886 119.914 0.021 0.000 3.346 96 V HA -0.211 3.909 4.120 0.000 0.000 0.477 96 V C -1.123 174.994 176.094 0.039 0.000 0.682 96 V CA 0.277 62.604 62.300 0.045 0.000 2.016 96 V CB -1.263 30.608 31.823 0.080 0.000 2.468 96 V HN 0.618 nan 8.190 nan 0.000 0.500 97 N N 5.644 124.370 118.700 0.043 0.000 2.518 97 N HA 0.194 4.934 4.740 0.000 0.000 0.266 97 N C 1.066 176.615 175.510 0.064 0.000 1.196 97 N CA -0.157 52.915 53.050 0.037 0.000 0.947 97 N CB 0.854 39.358 38.487 0.029 0.000 1.098 97 N HN 0.651 nan 8.380 nan 0.000 0.450 98 K N 2.077 122.504 120.400 0.045 0.000 2.034 98 K HA -0.266 4.055 4.320 0.000 0.000 0.214 98 K C 1.400 178.066 176.600 0.109 0.000 1.051 98 K CA 1.655 57.983 56.287 0.069 0.000 0.931 98 K CB -0.054 32.467 32.500 0.034 0.000 0.715 98 K HN 0.451 nan 8.250 nan 0.000 0.446 99 K N 0.379 120.818 120.400 0.064 0.000 2.057 99 K HA -0.070 4.250 4.320 0.000 0.000 0.207 99 K C 2.177 178.805 176.600 0.047 0.000 1.049 99 K CA 1.587 57.903 56.287 0.049 0.000 0.931 99 K CB -0.076 32.439 32.500 0.025 0.000 0.714 99 K HN 0.164 nan 8.250 nan 0.000 0.440 100 M N -0.538 119.094 119.600 0.052 0.000 2.213 100 M HA -0.177 4.303 4.480 0.000 0.000 0.263 100 M C 2.059 178.393 176.300 0.056 0.000 1.062 100 M CA 1.408 56.730 55.300 0.037 0.000 1.105 100 M CB -0.377 32.245 32.600 0.037 0.000 1.385 100 M HN 0.177 nan 8.290 nan 0.000 0.417 101 Y N 1.628 121.924 120.300 -0.007 0.000 2.092 101 Y HA -0.171 4.379 4.550 0.000 0.000 0.282 101 Y C 2.453 178.347 175.900 -0.009 0.000 1.126 101 Y CA 1.675 59.776 58.100 0.001 0.000 1.111 101 Y CB -0.298 38.170 38.460 0.012 0.000 0.987 101 Y HN 0.009 nan 8.280 nan 0.000 0.489 102 R N 0.090 120.611 120.500 0.036 0.000 2.117 102 R HA -0.188 4.152 4.340 0.000 0.000 0.243 102 R C 2.509 178.728 176.300 -0.135 0.000 1.143 102 R CA 1.232 57.288 56.100 -0.072 0.000 0.968 102 R CB -1.183 29.145 30.300 0.047 0.000 0.863 102 R HN 0.584 nan 8.270 nan 0.000 0.444 103 G N 1.149 109.897 108.800 -0.087 0.000 2.459 103 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 103 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 103 G C 1.617 176.436 174.900 -0.135 0.000 1.183 103 G CA 0.942 45.987 45.100 -0.093 0.000 0.776 103 G HN 0.433 nan 8.290 nan 0.000 0.552 104 A N 0.456 123.178 122.820 -0.163 0.000 1.902 104 A HA 0.078 4.398 4.320 0.000 0.000 0.217 104 A C 2.469 179.934 177.584 -0.199 0.000 1.181 104 A CA 1.335 53.267 52.037 -0.173 0.000 0.623 104 A CB -0.456 18.444 19.000 -0.166 0.000 0.818 104 A HN 0.355 nan 8.150 nan 0.000 0.443 105 L N -0.786 120.251 121.223 -0.311 0.000 1.989 105 L HA -0.264 4.076 4.340 0.000 0.000 0.211 105 L C 2.656 179.404 176.870 -0.202 0.000 1.071 105 L CA 2.151 56.823 54.840 -0.280 0.000 0.749 105 L CB -0.570 41.277 42.059 -0.352 0.000 0.890 105 L HN 0.401 nan 8.230 nan 0.000 0.431 106 K N -0.535 119.745 120.400 -0.200 0.000 2.074 106 K HA -0.189 4.131 4.320 0.000 0.000 0.209 106 K C 2.258 178.779 176.600 -0.133 0.000 1.048 106 K CA 1.841 58.008 56.287 -0.200 0.000 0.926 106 K CB -0.207 32.199 32.500 -0.157 0.000 0.713 106 K HN 0.161 nan 8.250 nan 0.000 0.444 107 S N 1.017 116.672 115.700 -0.076 0.000 2.343 107 S HA -0.110 4.360 4.470 0.000 0.000 0.219 107 S C 1.838 176.534 174.600 0.160 0.000 1.033 107 S CA 1.303 59.525 58.200 0.037 0.000 1.014 107 S CB -0.284 62.884 63.200 -0.053 0.000 0.915 107 S HN 0.370 nan 8.310 nan 0.000 0.435 108 I N 1.426 122.065 120.570 0.114 0.000 2.286 108 I HA -0.105 4.065 4.170 0.000 0.000 0.248 108 I C 1.893 178.028 176.117 0.031 0.000 1.115 108 I CA 1.467 62.852 61.300 0.141 0.000 1.392 108 I CB -0.927 37.123 38.000 0.082 0.000 1.065 108 I HN 0.217 nan 8.210 nan 0.000 0.418 109 L N 1.324 122.522 121.223 -0.043 0.000 1.970 109 L HA -0.185 4.155 4.340 0.000 0.000 0.212 109 L C 2.780 179.635 176.870 -0.025 0.000 1.071 109 L CA 2.224 57.014 54.840 -0.084 0.000 0.751 109 L CB -1.460 40.428 42.059 -0.285 0.000 0.889 109 L HN 0.284 nan 8.230 nan 0.000 0.432 110 S N -0.589 115.084 115.700 -0.045 0.000 2.400 110 S HA -0.179 4.291 4.470 0.000 0.000 0.232 110 S C 1.781 176.408 174.600 0.043 0.000 1.025 110 S CA 1.000 59.220 58.200 0.033 0.000 0.993 110 S CB -0.098 63.121 63.200 0.031 0.000 0.808 110 S HN 0.412 nan 8.310 nan 0.000 0.478 111 E N 0.920 121.126 120.200 0.009 0.000 2.112 111 E HA 0.042 4.392 4.350 0.000 0.000 0.190 111 E C 2.048 178.600 176.600 -0.080 0.000 0.979 111 E CA 0.377 56.717 56.400 -0.101 0.000 0.814 111 E CB -0.193 29.302 29.700 -0.341 0.000 0.762 111 E HN 0.459 nan 8.360 nan 0.000 0.460 112 L N 0.203 121.406 121.223 -0.033 0.000 2.042 112 L HA -0.181 4.159 4.340 0.000 0.000 0.210 112 L C 2.595 179.475 176.870 0.017 0.000 1.076 112 L CA 0.782 55.617 54.840 -0.008 0.000 0.749 112 L CB -0.447 41.625 42.059 0.022 0.000 0.893 112 L HN 0.033 nan 8.230 nan 0.000 0.432 113 V N 0.061 120.008 119.914 0.056 0.000 2.427 113 V HA -0.286 3.834 4.120 0.000 0.000 0.248 113 V C 2.719 178.829 176.094 0.027 0.000 1.051 113 V CA 1.955 64.296 62.300 0.069 0.000 1.048 113 V CB -0.361 31.546 31.823 0.139 0.000 0.666 113 V HN 0.453 nan 8.190 nan 0.000 0.456 114 R N -0.811 119.693 120.500 0.008 0.000 2.153 114 R HA -0.062 4.278 4.340 0.000 0.000 0.218 114 R C 1.695 177.978 176.300 -0.029 0.000 1.072 114 R CA 0.926 57.019 56.100 -0.011 0.000 0.990 114 R CB 0.031 30.316 30.300 -0.026 0.000 0.889 114 R HN 0.420 nan 8.270 nan 0.000 0.452 115 Q N 1.447 121.222 119.800 -0.042 0.000 2.247 115 Q HA -0.005 4.335 4.340 0.000 0.000 0.205 115 Q C -0.863 175.124 176.000 -0.022 0.000 0.896 115 Q CA 0.483 56.261 55.803 -0.042 0.000 0.950 115 Q CB 0.111 28.811 28.738 -0.064 0.000 1.054 115 Q HN 0.542 nan 8.270 nan 0.000 0.482 116 D N 0.019 120.412 120.400 -0.010 0.000 3.172 116 D HA -0.249 4.391 4.640 0.000 0.000 0.196 116 D C 0.200 176.500 176.300 -0.001 0.000 1.270 116 D CA 0.465 54.465 54.000 -0.001 0.000 0.665 116 D CB -0.488 40.311 40.800 -0.001 0.000 0.923 116 D HN 0.185 nan 8.370 nan 0.000 0.400 117 R N 0.097 120.597 120.500 -0.000 0.000 2.362 117 R HA 0.275 4.615 4.340 0.000 0.000 0.227 117 R C 0.384 176.691 176.300 0.011 0.000 0.905 117 R CA -0.454 55.648 56.100 0.004 0.000 1.067 117 R CB 0.596 30.896 30.300 0.000 0.000 1.078 117 R HN 0.462 nan 8.270 nan 0.000 0.516 118 L N 3.256 124.489 121.223 0.017 0.000 2.264 118 L HA 0.376 4.716 4.340 0.000 0.000 0.287 118 L C -0.870 176.007 176.870 0.011 0.000 1.039 118 L CA -0.730 54.125 54.840 0.024 0.000 0.829 118 L CB 0.909 43.003 42.059 0.058 0.000 1.211 118 L HN 0.064 nan 8.230 nan 0.000 0.427 119 I N 5.192 125.765 120.570 0.004 0.000 2.382 119 I HA 0.325 4.495 4.170 0.000 0.000 0.286 119 I C -0.824 175.294 176.117 0.002 0.000 1.002 119 I CA -0.569 60.734 61.300 0.004 0.000 1.135 119 I CB 1.357 39.364 38.000 0.013 0.000 1.288 119 I HN 0.287 nan 8.210 nan 0.000 0.448 120 V N 7.888 127.799 119.914 -0.006 0.000 2.567 120 V HA 0.754 4.874 4.120 0.000 0.000 0.289 120 V C -0.208 175.895 176.094 0.015 0.000 1.049 120 V CA -0.074 62.221 62.300 -0.007 0.000 0.969 120 V CB 1.750 33.550 31.823 -0.039 0.000 0.995 120 V HN 0.817 nan 8.190 nan 0.000 0.471 121 V N 4.308 124.244 119.914 0.037 0.000 3.102 121 V HA 0.727 4.847 4.120 0.000 0.000 0.312 121 V C -0.716 175.407 176.094 0.048 0.000 1.135 121 V CA -0.756 61.578 62.300 0.057 0.000 1.022 121 V CB 2.390 34.285 31.823 0.120 0.000 1.056 121 V HN 0.892 nan 8.190 nan 0.000 0.436 122 E N 2.040 122.263 120.200 0.039 0.000 2.081 122 E HA 0.488 4.838 4.350 0.000 0.000 0.281 122 E C -1.061 175.566 176.600 0.043 0.000 0.986 122 E CA -0.699 55.720 56.400 0.031 0.000 0.796 122 E CB 1.228 30.936 29.700 0.013 0.000 1.085 122 E HN 0.701 nan 8.360 nan 0.000 0.398 123 K N 1.653 122.090 120.400 0.062 0.000 7.076 123 K HA -0.191 4.129 4.320 0.000 0.000 0.747 123 K C -1.920 174.754 176.600 0.124 0.000 2.505 123 K CA 0.303 56.634 56.287 0.074 0.000 1.814 123 K CB -0.591 31.928 32.500 0.030 0.000 2.142 123 K HN 0.586 nan 8.250 nan 0.000 0.274 124 F N 3.622 123.570 119.950 -0.003 0.000 2.612 124 F HA 0.630 5.157 4.527 0.000 0.000 0.332 124 F C -0.867 174.934 175.800 0.001 0.000 1.167 124 F CA -0.040 57.958 58.000 -0.003 0.000 0.970 124 F CB 1.807 40.803 39.000 -0.007 0.000 1.234 124 F HN 0.287 nan 8.300 nan 0.000 0.453 125 S N 5.058 120.705 115.700 -0.088 0.000 2.563 125 S HA 0.508 4.979 4.470 0.000 0.000 0.279 125 S C -1.596 172.953 174.600 -0.085 0.000 1.155 125 S CA -0.566 57.647 58.200 0.021 0.000 0.928 125 S CB 1.151 64.385 63.200 0.056 0.000 1.107 125 S HN 0.685 nan 8.310 nan 0.000 0.462 126 V N 3.736 123.639 119.914 -0.018 0.000 3.319 126 V HA 0.414 4.534 4.120 0.000 0.000 0.303 126 V C 0.995 177.081 176.094 -0.013 0.000 1.094 126 V CA 0.356 62.638 62.300 -0.031 0.000 1.106 126 V CB 1.181 33.013 31.823 0.014 0.000 1.099 126 V HN 1.001 nan 8.190 nan 0.000 0.476 127 E N 2.573 122.763 120.200 -0.017 0.000 2.498 127 E HA 0.461 4.811 4.350 0.000 0.000 0.203 127 E C 0.028 176.628 176.600 0.001 0.000 1.013 127 E CA 0.624 57.017 56.400 -0.011 0.000 0.927 127 E CB 0.711 30.399 29.700 -0.020 0.000 1.012 127 E HN 0.829 nan 8.360 nan 0.000 0.482 128 A N 1.419 124.244 122.820 0.007 0.000 2.581 128 A HA 0.463 4.783 4.320 0.000 0.000 0.294 128 A C -2.943 174.650 177.584 0.016 0.000 1.035 128 A CA -1.190 50.854 52.037 0.011 0.000 0.684 128 A CB 0.978 19.981 19.000 0.005 0.000 1.282 128 A HN -0.095 nan 8.150 nan 0.000 0.417 129 P HA 0.248 nan 4.420 nan 0.000 0.226 129 P C -0.865 176.438 177.300 0.005 0.000 1.783 129 P CA 0.360 63.471 63.100 0.017 0.000 0.980 129 P CB -0.131 31.583 31.700 0.023 0.000 1.967 130 K N 0.676 121.078 120.400 0.004 0.000 2.450 130 K HA 0.208 4.528 4.320 0.000 0.000 0.257 130 K C 1.335 177.935 176.600 -0.000 0.000 0.953 130 K CA -0.185 56.102 56.287 -0.001 0.000 0.844 130 K CB 1.532 34.032 32.500 0.000 0.000 1.103 130 K HN 0.118 nan 8.250 nan 0.000 0.429 131 T N -0.801 113.749 114.554 -0.005 0.000 2.803 131 T HA -0.169 4.181 4.350 0.000 0.000 0.269 131 T C 1.646 176.350 174.700 0.007 0.000 1.052 131 T CA 1.083 63.182 62.100 -0.001 0.000 1.136 131 T CB 0.137 69.001 68.868 -0.008 0.000 0.864 131 T HN 0.500 nan 8.240 nan 0.000 0.467 132 K N 0.688 121.090 120.400 0.004 0.000 2.063 132 K HA -0.042 4.278 4.320 0.000 0.000 0.208 132 K C 2.314 178.917 176.600 0.004 0.000 1.048 132 K CA 1.341 57.631 56.287 0.005 0.000 0.928 132 K CB -0.397 32.104 32.500 0.002 0.000 0.713 132 K HN 0.415 nan 8.250 nan 0.000 0.442 133 L N 0.572 121.796 121.223 0.002 0.000 1.976 133 L HA -0.236 4.104 4.340 0.000 0.000 0.209 133 L C 2.521 179.391 176.870 -0.001 0.000 1.071 133 L CA 0.756 55.593 54.840 -0.004 0.000 0.746 133 L CB -0.547 41.507 42.059 -0.008 0.000 0.890 133 L HN 0.260 nan 8.230 nan 0.000 0.432 134 L N 0.327 121.560 121.223 0.016 0.000 2.043 134 L HA -0.203 4.137 4.340 0.000 0.000 0.212 134 L C 2.631 179.529 176.870 0.046 0.000 1.075 134 L CA 2.045 56.911 54.840 0.044 0.000 0.752 134 L CB -0.963 41.138 42.059 0.069 0.000 0.891 134 L HN 0.196 nan 8.230 nan 0.000 0.432 135 A N -0.978 121.862 122.820 0.032 0.000 1.869 135 A HA -0.323 3.997 4.320 0.000 0.000 0.218 135 A C 2.228 179.827 177.584 0.026 0.000 1.203 135 A CA 2.151 54.206 52.037 0.031 0.000 0.638 135 A CB -0.832 18.180 19.000 0.021 0.000 0.831 135 A HN 0.621 nan 8.150 nan 0.000 0.450 136 Q N -0.544 119.263 119.800 0.012 0.000 1.985 136 Q HA -0.237 4.103 4.340 0.000 0.000 0.207 136 Q C 2.195 178.193 176.000 -0.002 0.000 0.996 136 Q CA 2.173 57.977 55.803 0.002 0.000 0.851 136 Q CB -0.542 28.191 28.738 -0.009 0.000 0.921 136 Q HN 0.766 nan 8.270 nan 0.000 0.418 137 K N 0.259 120.647 120.400 -0.019 0.000 2.032 137 K HA -0.192 4.129 4.320 0.000 0.000 0.218 137 K C 2.313 178.920 176.600 0.011 0.000 1.054 137 K CA 1.563 57.821 56.287 -0.049 0.000 0.941 137 K CB -0.320 32.101 32.500 -0.132 0.000 0.720 137 K HN 0.142 nan 8.250 nan 0.000 0.449 138 L N 0.753 122.017 121.223 0.068 0.000 1.997 138 L HA -0.273 4.067 4.340 0.000 0.000 0.216 138 L C 2.737 179.641 176.870 0.056 0.000 1.074 138 L CA 1.818 56.716 54.840 0.097 0.000 0.763 138 L CB -0.668 41.450 42.059 0.098 0.000 0.890 138 L HN 0.349 nan 8.230 nan 0.000 0.434 139 K N -0.156 120.266 120.400 0.036 0.000 2.211 139 K HA -0.200 4.120 4.320 0.000 0.000 0.204 139 K C 1.579 178.190 176.600 0.018 0.000 1.047 139 K CA 1.544 57.846 56.287 0.025 0.000 0.935 139 K CB 0.047 32.557 32.500 0.018 0.000 0.728 139 K HN 0.335 nan 8.250 nan 0.000 0.452 140 D N 0.596 121.002 120.400 0.011 0.000 2.091 140 D HA -0.122 4.518 4.640 0.000 0.000 0.199 140 D C 1.694 178.000 176.300 0.009 0.000 0.980 140 D CA 1.288 55.289 54.000 0.001 0.000 0.831 140 D CB -0.119 40.671 40.800 -0.017 0.000 0.987 140 D HN 0.321 nan 8.370 nan 0.000 0.460 141 M N 0.111 119.723 119.600 0.021 0.000 2.682 141 M HA 0.288 4.768 4.480 0.000 0.000 0.235 141 M C 0.500 176.824 176.300 0.040 0.000 1.114 141 M CA 0.261 55.582 55.300 0.036 0.000 1.053 141 M CB 0.001 32.643 32.600 0.070 0.000 1.599 141 M HN -0.069 nan 8.290 nan 0.000 0.520 142 A N 1.495 124.335 122.820 0.033 0.000 2.648 142 A HA -0.117 4.203 4.320 0.000 0.000 0.297 142 A C -0.446 177.161 177.584 0.037 0.000 1.467 142 A CA 0.442 52.496 52.037 0.030 0.000 0.731 142 A CB -2.327 16.686 19.000 0.022 0.000 1.085 142 A HN 0.621 nan 8.150 nan 0.000 0.437 143 L N -1.357 119.894 121.223 0.047 0.000 2.401 143 L HA 0.721 5.061 4.340 0.000 0.000 0.266 143 L C 0.944 177.843 176.870 0.047 0.000 0.991 143 L CA -0.280 54.589 54.840 0.050 0.000 0.818 143 L CB 1.983 44.081 42.059 0.066 0.000 1.321 143 L HN 0.622 nan 8.230 nan 0.000 0.413 144 E N -0.759 119.467 120.200 0.043 0.000 2.555 144 E HA 0.120 4.470 4.350 0.000 0.000 0.209 144 E C -0.495 176.136 176.600 0.052 0.000 0.847 144 E CA -0.348 56.078 56.400 0.044 0.000 1.438 144 E CB 1.086 30.808 29.700 0.037 0.000 1.420 144 E HN 0.405 nan 8.360 nan 0.000 0.755 145 D N 2.054 122.490 120.400 0.060 0.000 2.420 145 D HA 0.294 4.934 4.640 0.000 0.000 0.255 145 D C -0.898 175.476 176.300 0.123 0.000 1.185 145 D CA -0.419 53.645 54.000 0.106 0.000 0.904 145 D CB 1.690 42.541 40.800 0.084 0.000 1.102 145 D HN 0.064 nan 8.370 nan 0.000 0.534 146 V N 1.156 121.112 119.914 0.071 0.000 3.130 146 V HA 0.445 4.565 4.120 0.000 0.000 0.310 146 V C 0.571 176.425 176.094 -0.400 0.000 1.158 146 V CA -0.976 61.280 62.300 -0.074 0.000 1.029 146 V CB 2.317 34.079 31.823 -0.102 0.000 1.057 146 V HN 0.353 nan 8.190 nan 0.000 0.436 147 L N 1.144 122.111 121.223 -0.426 0.000 2.470 147 L HA 0.398 4.738 4.340 0.000 0.000 0.219 147 L C 0.833 177.447 176.870 -0.428 0.000 1.071 147 L CA 0.572 55.036 54.840 -0.626 0.000 0.850 147 L CB 0.131 41.944 42.059 -0.410 0.000 1.040 147 L HN 0.814 nan 8.230 nan 0.000 0.475 148 I N 2.073 122.420 120.570 -0.371 0.000 4.936 148 I HA -0.284 3.886 4.170 0.000 0.000 0.126 148 I C 0.221 176.147 176.117 -0.319 0.000 1.225 148 I CA 0.797 61.825 61.300 -0.455 0.000 2.654 148 I CB -1.863 35.767 38.000 -0.617 0.000 2.044 148 I HN 0.265 nan 8.210 nan 0.000 0.324 149 I N 3.605 124.044 120.570 -0.218 0.000 2.304 149 I HA 0.328 4.498 4.170 0.000 0.000 0.291 149 I C 0.775 176.836 176.117 -0.095 0.000 1.018 149 I CA 0.112 61.333 61.300 -0.131 0.000 1.260 149 I CB 1.477 39.428 38.000 -0.082 0.000 1.390 149 I HN 0.482 nan 8.210 nan 0.000 0.475 150 T N 4.014 118.527 114.554 -0.069 0.000 2.884 150 T HA 0.507 4.857 4.350 0.000 0.000 0.277 150 T C 1.030 175.729 174.700 -0.002 0.000 0.976 150 T CA 0.151 62.237 62.100 -0.023 0.000 0.956 150 T CB 1.421 70.293 68.868 0.007 0.000 1.113 150 T HN 0.786 nan 8.240 nan 0.000 0.554 151 G N 0.370 109.180 108.800 0.016 0.000 2.605 151 G HA2 -0.046 3.914 3.960 0.000 0.000 0.215 151 G HA3 -0.046 3.914 3.960 0.000 0.000 0.215 151 G C 1.025 175.932 174.900 0.012 0.000 1.279 151 G CA 0.666 45.776 45.100 0.016 0.000 0.831 151 G HN 0.635 nan 8.290 nan 0.000 0.560 152 E N -0.248 119.960 120.200 0.014 0.000 2.481 152 E HA 0.253 4.603 4.350 0.000 0.000 0.198 152 E C 0.289 176.891 176.600 0.003 0.000 1.027 152 E CA -0.485 55.920 56.400 0.008 0.000 0.900 152 E CB -0.413 29.293 29.700 0.011 0.000 0.993 152 E HN 0.596 nan 8.360 nan 0.000 0.482 153 L N -0.066 121.163 121.223 0.009 0.000 0.809 153 L HA -0.157 4.183 4.340 0.000 0.000 0.364 153 L C -0.827 176.058 176.870 0.024 0.000 1.004 153 L CA 0.404 55.250 54.840 0.010 0.000 1.222 153 L CB -1.351 40.693 42.059 -0.025 0.000 0.271 153 L HN 0.093 nan 8.230 nan 0.000 0.176 154 D N 1.893 122.325 120.400 0.053 0.000 2.549 154 D HA 0.588 5.228 4.640 0.000 0.000 0.270 154 D C 0.464 176.816 176.300 0.086 0.000 1.181 154 D CA 0.377 54.414 54.000 0.062 0.000 1.070 154 D CB 1.148 41.993 40.800 0.076 0.000 1.154 154 D HN 0.802 nan 8.370 nan 0.000 0.602 155 E N -0.902 119.356 120.200 0.097 0.000 2.162 155 E HA 0.012 4.362 4.350 0.000 0.000 0.193 155 E C 1.453 178.164 176.600 0.185 0.000 0.953 155 E CA 0.522 57.010 56.400 0.146 0.000 0.849 155 E CB -0.119 29.644 29.700 0.105 0.000 0.810 155 E HN 0.400 nan 8.360 nan 0.000 0.470 156 N N 0.937 119.708 118.700 0.119 0.000 2.018 156 N HA -0.205 4.535 4.740 0.000 0.000 0.196 156 N C 1.896 177.466 175.510 0.101 0.000 1.043 156 N CA 1.320 54.425 53.050 0.092 0.000 0.856 156 N CB -0.659 37.866 38.487 0.063 0.000 1.042 156 N HN 0.181 nan 8.380 nan 0.000 0.423 157 L N 0.435 121.734 121.223 0.126 0.000 2.187 157 L HA -0.078 4.263 4.340 0.000 0.000 0.213 157 L C 2.073 179.031 176.870 0.147 0.000 1.100 157 L CA 1.176 56.102 54.840 0.142 0.000 0.765 157 L CB -0.463 41.707 42.059 0.185 0.000 0.904 157 L HN 0.115 nan 8.230 nan 0.000 0.437 158 F N -1.465 118.504 119.950 0.032 0.000 2.187 158 F HA -0.148 4.379 4.527 0.000 0.000 0.295 158 F C 1.916 177.731 175.800 0.025 0.000 1.091 158 F CA 1.063 59.075 58.000 0.020 0.000 1.308 158 F CB 0.004 39.014 39.000 0.015 0.000 1.030 158 F HN 0.023 nan 8.300 nan 0.000 0.487 159 L N 0.782 121.949 121.223 -0.093 0.000 2.141 159 L HA 0.078 4.418 4.340 0.000 0.000 0.209 159 L C 1.680 178.451 176.870 -0.165 0.000 1.094 159 L CA 1.092 55.816 54.840 -0.194 0.000 0.763 159 L CB -1.498 40.551 42.059 -0.016 0.000 0.908 159 L HN 0.193 nan 8.230 nan 0.000 0.437 160 A N -2.072 120.699 122.820 -0.081 0.000 2.327 160 A HA 0.487 4.807 4.320 0.000 0.000 0.255 160 A C 1.487 179.014 177.584 -0.094 0.000 1.099 160 A CA 0.405 52.409 52.037 -0.056 0.000 0.801 160 A CB 0.096 19.098 19.000 0.003 0.000 1.062 160 A HN 0.696 nan 8.150 nan 0.000 0.496 161 A N -0.763 122.025 122.820 -0.054 0.000 4.109 161 A HA -0.286 4.034 4.320 0.000 0.000 0.250 161 A C 1.804 179.337 177.584 -0.084 0.000 0.772 161 A CA 2.136 54.142 52.037 -0.051 0.000 1.320 161 A CB -1.889 17.084 19.000 -0.044 0.000 1.076 161 A HN 1.110 nan 8.150 nan 0.000 0.723 162 R N 0.099 120.491 120.500 -0.181 0.000 2.200 162 R HA -0.073 4.267 4.340 0.000 0.000 0.234 162 R C 1.860 178.119 176.300 -0.068 0.000 1.127 162 R CA 1.862 57.845 56.100 -0.195 0.000 0.989 162 R CB -0.284 29.820 30.300 -0.327 0.000 0.869 162 R HN 0.805 nan 8.270 nan 0.000 0.459 163 N N -0.767 117.908 118.700 -0.042 0.000 2.348 163 N HA 0.014 4.754 4.740 0.000 0.000 0.183 163 N C -0.674 174.862 175.510 0.043 0.000 1.094 163 N CA -0.164 52.887 53.050 0.002 0.000 0.885 163 N CB 0.460 38.941 38.487 -0.010 0.000 1.065 163 N HN -0.005 nan 8.380 nan 0.000 0.472 164 L N 1.985 123.229 121.223 0.036 0.000 2.530 164 L HA -0.026 4.314 4.340 0.000 0.000 0.273 164 L C 1.545 178.483 176.870 0.113 0.000 1.141 164 L CA 0.637 55.516 54.840 0.065 0.000 0.905 164 L CB 0.102 42.184 42.059 0.039 0.000 1.202 164 L HN 0.219 nan 8.230 nan 0.000 0.473 165 H N 3.531 122.624 119.070 0.040 0.000 2.448 165 H HA 0.064 4.621 4.556 0.000 0.000 0.292 165 H C 0.702 176.089 175.328 0.099 0.000 1.035 165 H CA 0.659 56.741 56.048 0.056 0.000 1.349 165 H CB 0.780 30.563 29.762 0.036 0.000 1.425 165 H HN 0.492 nan 8.280 nan 0.000 0.539 166 K N 1.356 121.726 120.400 -0.051 0.000 2.504 166 K HA 0.139 4.459 4.320 0.000 0.000 0.199 166 K C -0.394 176.274 176.600 0.113 0.000 1.028 166 K CA 0.017 56.271 56.287 -0.054 0.000 1.164 166 K CB 0.784 33.288 32.500 0.006 0.000 0.877 166 K HN 0.050 nan 8.250 nan 0.000 0.508 167 V N 0.365 120.340 119.914 0.101 0.000 3.087 167 V HA 0.360 4.480 4.120 0.000 0.000 0.306 167 V C -1.847 174.210 176.094 -0.061 0.000 1.187 167 V CA -0.849 61.461 62.300 0.016 0.000 0.999 167 V CB 2.930 34.746 31.823 -0.012 0.000 1.049 167 V HN 0.125 nan 8.190 nan 0.000 0.431 168 D N 1.616 121.841 120.400 -0.291 0.000 2.602 168 D HA 0.702 5.342 4.640 0.000 0.000 0.236 168 D C -1.430 174.717 176.300 -0.256 0.000 1.209 168 D CA 0.071 53.916 54.000 -0.258 0.000 0.831 168 D CB 2.547 43.121 40.800 -0.376 0.000 1.478 168 D HN 0.795 nan 8.370 nan 0.000 0.438 169 V N -0.309 119.544 119.914 -0.102 0.000 2.841 169 V HA 0.951 5.071 4.120 0.000 0.000 0.310 169 V C -0.840 175.246 176.094 -0.014 0.000 1.090 169 V CA -0.666 61.590 62.300 -0.074 0.000 0.930 169 V CB 1.842 33.678 31.823 0.022 0.000 1.014 169 V HN 0.536 nan 8.190 nan 0.000 0.425 170 R N 1.747 122.215 120.500 -0.054 0.000 2.855 170 R HA 0.656 4.996 4.340 0.000 0.000 0.266 170 R C -1.129 175.151 176.300 -0.033 0.000 1.034 170 R CA -0.205 55.876 56.100 -0.032 0.000 0.944 170 R CB 1.667 31.948 30.300 -0.033 0.000 1.219 170 R HN 1.149 nan 8.270 nan 0.000 0.474 171 D N -0.214 120.169 120.400 -0.028 0.000 2.340 171 D HA 0.402 5.042 4.640 0.000 0.000 0.251 171 D C 0.573 176.868 176.300 -0.008 0.000 1.080 171 D CA -0.351 53.637 54.000 -0.019 0.000 0.971 171 D CB 1.440 42.226 40.800 -0.023 0.000 1.137 171 D HN 0.440 nan 8.370 nan 0.000 0.475 172 A N 1.063 123.884 122.820 0.002 0.000 1.892 172 A HA -0.193 4.127 4.320 0.000 0.000 0.218 172 A C 2.158 179.756 177.584 0.023 0.000 1.188 172 A CA 2.523 54.568 52.037 0.014 0.000 0.631 172 A CB -1.697 17.317 19.000 0.023 0.000 0.822 172 A HN 0.822 nan 8.150 nan 0.000 0.447 173 T N -2.878 111.688 114.554 0.020 0.000 3.113 173 T HA 0.196 4.546 4.350 0.000 0.000 0.263 173 T C 1.565 176.285 174.700 0.033 0.000 1.143 173 T CA 1.352 63.468 62.100 0.028 0.000 1.090 173 T CB -0.350 68.529 68.868 0.017 0.000 0.922 173 T HN 0.401 nan 8.240 nan 0.000 0.521 174 G N 1.494 110.308 108.800 0.023 0.000 2.607 174 G HA2 0.215 4.175 3.960 0.000 0.000 0.215 174 G HA3 0.215 4.175 3.960 0.000 0.000 0.215 174 G C 0.564 175.498 174.900 0.056 0.000 1.275 174 G CA 0.013 45.130 45.100 0.029 0.000 0.842 174 G HN 0.755 nan 8.290 nan 0.000 0.555 175 I N 1.844 122.436 120.570 0.037 0.000 3.494 175 I HA -0.247 3.923 4.170 0.000 0.000 0.126 175 I C -0.867 175.294 176.117 0.073 0.000 0.972 175 I CA 0.716 62.038 61.300 0.037 0.000 2.750 175 I CB -0.294 37.724 38.000 0.031 0.000 1.121 175 I HN 0.655 nan 8.210 nan 0.000 0.344 176 D N 7.379 127.804 120.400 0.043 0.000 2.527 176 D HA 0.587 5.227 4.640 0.000 0.000 0.233 176 D C -2.302 173.945 176.300 -0.090 0.000 1.063 176 D CA -1.700 52.317 54.000 0.028 0.000 0.880 176 D CB 1.846 42.650 40.800 0.007 0.000 1.457 176 D HN 0.072 nan 8.370 nan 0.000 0.475 177 P HA -0.197 nan 4.420 nan 0.000 0.215 177 P C 1.541 178.738 177.300 -0.172 0.000 1.157 177 P CA 0.801 63.806 63.100 -0.158 0.000 0.868 177 P CB 0.125 31.743 31.700 -0.137 0.000 0.788 178 V N 0.043 119.770 119.914 -0.312 0.000 2.283 178 V HA -0.205 3.915 4.120 0.000 0.000 0.243 178 V C 2.426 178.459 176.094 -0.103 0.000 1.039 178 V CA 2.743 64.912 62.300 -0.219 0.000 1.016 178 V CB -1.503 30.151 31.823 -0.281 0.000 0.650 178 V HN 0.247 nan 8.190 nan 0.000 0.449 179 S N -0.063 115.591 115.700 -0.076 0.000 2.407 179 S HA -0.262 4.208 4.470 0.000 0.000 0.235 179 S C 2.008 176.728 174.600 0.199 0.000 1.036 179 S CA 2.337 60.621 58.200 0.139 0.000 1.013 179 S CB -0.985 62.307 63.200 0.153 0.000 0.820 179 S HN 0.617 nan 8.310 nan 0.000 0.476 180 L N 0.250 121.508 121.223 0.059 0.000 2.131 180 L HA 0.038 4.378 4.340 0.000 0.000 0.210 180 L C 2.423 179.333 176.870 0.066 0.000 1.092 180 L CA 1.357 56.228 54.840 0.051 0.000 0.759 180 L CB -0.333 41.722 42.059 -0.007 0.000 0.903 180 L HN 0.398 nan 8.230 nan 0.000 0.435 181 I N -1.182 119.406 120.570 0.031 0.000 2.584 181 I HA -0.123 4.047 4.170 0.000 0.000 0.255 181 I C 2.683 178.796 176.117 -0.005 0.000 1.145 181 I CA 0.697 62.004 61.300 0.011 0.000 1.462 181 I CB -0.452 37.544 38.000 -0.007 0.000 1.102 181 I HN 0.117 nan 8.210 nan 0.000 0.433 182 A N 1.388 124.187 122.820 -0.036 0.000 1.948 182 A HA -0.134 4.186 4.320 0.000 0.000 0.220 182 A C 0.852 178.214 177.584 -0.371 0.000 1.177 182 A CA 1.355 53.240 52.037 -0.253 0.000 0.636 182 A CB -0.746 17.989 19.000 -0.441 0.000 0.815 182 A HN 0.286 nan 8.150 nan 0.000 0.449 183 F N -0.593 119.325 119.950 -0.053 0.000 2.397 183 F HA 0.329 4.856 4.527 0.000 0.000 0.331 183 F C 1.084 176.856 175.800 -0.046 0.000 1.090 183 F CA -0.913 57.055 58.000 -0.055 0.000 1.065 183 F CB 0.729 39.693 39.000 -0.060 0.000 1.184 183 F HN -0.018 nan 8.300 nan 0.000 0.499 184 D N 0.622 121.096 120.400 0.125 0.000 2.092 184 D HA -0.111 4.529 4.640 0.000 0.000 0.193 184 D C 0.608 176.943 176.300 0.058 0.000 0.994 184 D CA 1.734 55.768 54.000 0.057 0.000 0.828 184 D CB 0.209 41.033 40.800 0.040 0.000 0.963 184 D HN 0.253 nan 8.370 nan 0.000 0.450 185 K N -0.410 120.034 120.400 0.073 0.000 2.400 185 K HA 0.546 4.866 4.320 0.000 0.000 0.246 185 K C -0.924 175.688 176.600 0.021 0.000 0.995 185 K CA -0.895 55.414 56.287 0.037 0.000 0.840 185 K CB 3.199 35.711 32.500 0.019 0.000 1.293 185 K HN -0.108 nan 8.250 nan 0.000 0.445 186 V N 1.786 121.694 119.914 -0.011 0.000 2.623 186 V HA 0.246 4.366 4.120 0.000 0.000 0.304 186 V C 0.235 176.287 176.094 -0.070 0.000 1.054 186 V CA -0.528 61.735 62.300 -0.063 0.000 0.882 186 V CB 1.645 33.446 31.823 -0.035 0.000 1.002 186 V HN 0.555 nan 8.190 nan 0.000 0.424 187 V N 5.985 125.819 119.914 -0.133 0.000 2.300 187 V HA 0.239 4.359 4.120 0.000 0.000 0.233 187 V C 1.194 177.240 176.094 -0.081 0.000 1.052 187 V CA 1.346 63.577 62.300 -0.116 0.000 1.026 187 V CB -0.418 31.278 31.823 -0.212 0.000 0.661 187 V HN 1.108 nan 8.190 nan 0.000 0.470 188 M N 0.721 120.252 119.600 -0.115 0.000 4.046 188 M HA -0.152 4.328 4.480 0.000 0.000 0.157 188 M C -0.217 176.073 176.300 -0.017 0.000 1.532 188 M CA 0.515 55.783 55.300 -0.053 0.000 1.097 188 M CB -0.490 32.102 32.600 -0.012 0.000 1.346 188 M HN 0.602 nan 8.290 nan 0.000 0.191 189 T N 3.210 117.764 114.554 -0.000 0.000 2.875 189 T HA 0.760 5.110 4.350 0.000 0.000 0.284 189 T C 1.162 175.871 174.700 0.014 0.000 0.995 189 T CA 0.099 62.215 62.100 0.027 0.000 1.060 189 T CB 1.606 70.509 68.868 0.058 0.000 0.967 189 T HN 1.022 nan 8.240 nan 0.000 0.476 190 A N 3.445 126.269 122.820 0.006 0.000 1.915 190 A HA -0.179 4.141 4.320 0.000 0.000 0.220 190 A C 1.994 179.582 177.584 0.006 0.000 1.198 190 A CA 2.660 54.693 52.037 -0.006 0.000 0.647 190 A CB -1.517 17.476 19.000 -0.011 0.000 0.825 190 A HN 1.059 nan 8.150 nan 0.000 0.456 191 D N -0.578 119.830 120.400 0.015 0.000 2.360 191 D HA -0.214 4.426 4.640 0.000 0.000 0.192 191 D C 1.480 177.792 176.300 0.020 0.000 1.025 191 D CA 2.499 56.510 54.000 0.019 0.000 0.903 191 D CB -0.188 40.628 40.800 0.027 0.000 0.900 191 D HN 0.490 nan 8.370 nan 0.000 0.452 192 A N -1.560 121.272 122.820 0.021 0.000 2.226 192 A HA 0.263 4.583 4.320 0.000 0.000 0.207 192 A C 2.219 179.828 177.584 0.042 0.000 1.293 192 A CA 0.403 52.456 52.037 0.027 0.000 0.968 192 A CB 0.231 19.242 19.000 0.019 0.000 1.044 192 A HN 0.123 nan 8.150 nan 0.000 0.493 193 V N 1.149 121.084 119.914 0.034 0.000 2.343 193 V HA -0.269 3.851 4.120 0.000 0.000 0.247 193 V C 2.485 178.618 176.094 0.064 0.000 1.051 193 V CA 2.393 64.722 62.300 0.049 0.000 1.036 193 V CB -0.580 31.221 31.823 -0.037 0.000 0.654 193 V HN 0.664 nan 8.190 nan 0.000 0.451 194 K N -0.356 120.064 120.400 0.033 0.000 2.097 194 K HA -0.221 4.099 4.320 0.000 0.000 0.206 194 K C 2.219 178.849 176.600 0.051 0.000 1.049 194 K CA 1.602 57.910 56.287 0.036 0.000 0.933 194 K CB -0.069 32.443 32.500 0.020 0.000 0.717 194 K HN 0.534 nan 8.250 nan 0.000 0.442 195 Q N -0.053 119.776 119.800 0.048 0.000 2.083 195 Q HA -0.089 4.251 4.340 0.000 0.000 0.198 195 Q C 2.117 178.152 176.000 0.059 0.000 0.969 195 Q CA 1.158 56.989 55.803 0.046 0.000 0.838 195 Q CB 0.137 28.896 28.738 0.035 0.000 0.900 195 Q HN 0.145 nan 8.270 nan 0.000 0.436 196 V N 0.991 120.952 119.914 0.080 0.000 2.626 196 V HA -0.217 3.903 4.120 0.000 0.000 0.252 196 V C 2.068 178.225 176.094 0.104 0.000 1.067 196 V CA 1.590 63.941 62.300 0.086 0.000 1.081 196 V CB -0.245 31.642 31.823 0.105 0.000 0.686 196 V HN 0.312 nan 8.190 nan 0.000 0.468 197 E N 0.743 121.031 120.200 0.146 0.000 2.035 197 E HA -0.302 4.048 4.350 0.000 0.000 0.204 197 E C 2.200 178.855 176.600 0.092 0.000 1.025 197 E CA 2.352 58.848 56.400 0.161 0.000 0.835 197 E CB -0.292 29.484 29.700 0.127 0.000 0.764 197 E HN 0.653 nan 8.360 nan 0.000 0.457 198 E N -0.941 119.299 120.200 0.067 0.000 2.208 198 E HA -0.133 4.217 4.350 0.000 0.000 0.193 198 E C 2.074 178.699 176.600 0.041 0.000 0.988 198 E CA 0.699 57.128 56.400 0.047 0.000 0.828 198 E CB -0.074 29.648 29.700 0.038 0.000 0.763 198 E HN 0.308 nan 8.360 nan 0.000 0.478 199 M N 0.051 119.678 119.600 0.045 0.000 2.066 199 M HA -0.202 4.278 4.480 0.000 0.000 0.259 199 M C 1.734 178.056 176.300 0.036 0.000 1.074 199 M CA 1.321 56.645 55.300 0.041 0.000 1.114 199 M CB 0.011 32.639 32.600 0.046 0.000 1.306 199 M HN 0.193 nan 8.290 nan 0.000 0.411 200 L N 0.168 121.403 121.223 0.021 0.000 2.141 200 L HA 0.060 4.400 4.340 0.000 0.000 0.209 200 L C 1.415 178.290 176.870 0.007 0.000 1.094 200 L CA 1.240 56.079 54.840 -0.002 0.000 0.763 200 L CB -2.236 39.788 42.059 -0.059 0.000 0.908 200 L HN 0.569 nan 8.230 nan 0.000 0.437 201 A N 0.000 122.833 122.820 0.022 0.000 2.254 201 A HA 0.000 4.320 4.320 0.000 0.000 0.244 201 A CA 0.000 52.053 52.037 0.027 0.000 0.836 201 A CB 0.000 19.015 19.000 0.024 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486