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 2qp1_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 0.000 176.253 176.300 -0.079 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 E N 4.272 124.427 120.200 -0.074 0.000 2.222 2 E HA 0.774 5.124 4.350 -0.000 0.000 0.267 2 E C -1.402 175.138 176.600 -0.100 0.000 0.884 2 E CA -0.551 55.798 56.400 -0.085 0.000 0.764 2 E CB 2.152 31.820 29.700 -0.053 0.000 1.169 2 E HN 0.609 nan 8.360 nan 0.000 0.413 3 L N 1.892 123.042 121.223 -0.121 0.000 2.385 3 L HA 0.435 4.775 4.340 -0.000 0.000 0.273 3 L C -0.125 176.698 176.870 -0.078 0.000 0.990 3 L CA -1.112 53.660 54.840 -0.114 0.000 0.821 3 L CB 1.493 43.444 42.059 -0.181 0.000 1.279 3 L HN 0.207 nan 8.230 nan 0.000 0.412 4 V N 4.241 124.123 119.914 -0.054 0.000 2.439 4 V HA 0.075 4.195 4.120 -0.000 0.000 0.271 4 V C 1.636 177.711 176.094 -0.033 0.000 1.040 4 V CA -0.237 62.041 62.300 -0.037 0.000 1.002 4 V CB 0.921 32.730 31.823 -0.025 0.000 1.000 4 V HN 0.607 nan 8.190 nan 0.000 0.477 5 L N 4.896 126.101 121.223 -0.029 0.000 2.784 5 L HA -0.056 4.284 4.340 -0.000 0.000 0.247 5 L C 1.794 178.662 176.870 -0.005 0.000 1.162 5 L CA 0.618 55.447 54.840 -0.019 0.000 0.881 5 L CB -0.613 41.437 42.059 -0.016 0.000 1.032 5 L HN 0.826 nan 8.230 nan 0.000 0.446 6 K N 0.063 120.460 120.400 -0.006 0.000 3.807 6 K HA -0.318 4.002 4.320 -0.000 0.000 0.199 6 K C 1.234 177.837 176.600 0.005 0.000 0.845 6 K CA 2.119 58.407 56.287 0.003 0.000 0.580 6 K CB -1.475 31.033 32.500 0.014 0.000 0.757 6 K HN 0.454 nan 8.250 nan 0.000 0.744 7 D N 0.662 121.069 120.400 0.012 0.000 2.327 7 D HA -0.174 4.466 4.640 -0.000 0.000 0.205 7 D C 1.646 177.947 176.300 0.003 0.000 1.036 7 D CA 2.721 56.726 54.000 0.009 0.000 0.897 7 D CB -1.198 39.610 40.800 0.013 0.000 1.117 7 D HN 0.617 nan 8.370 nan 0.000 0.471 8 A N -0.591 122.231 122.820 0.003 0.000 2.032 8 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 8 A C 1.273 178.854 177.584 -0.004 0.000 1.165 8 A CA 1.843 53.879 52.037 -0.001 0.000 0.645 8 A CB -1.032 17.968 19.000 -0.000 0.000 0.807 8 A HN 0.522 nan 8.150 nan 0.000 0.453 9 Q N -1.022 118.775 119.800 -0.005 0.000 2.453 9 Q HA -0.148 4.192 4.340 -0.000 0.000 0.350 9 Q C -0.473 175.520 176.000 -0.012 0.000 1.447 9 Q CA 0.503 56.301 55.803 -0.010 0.000 0.968 9 Q CB -1.329 27.404 28.738 -0.008 0.000 1.175 9 Q HN 0.502 nan 8.270 nan 0.000 0.354 10 S N 0.032 115.722 115.700 -0.015 0.000 2.581 10 S HA 0.559 5.029 4.470 -0.000 0.000 0.245 10 S C 0.311 174.897 174.600 -0.024 0.000 1.115 10 S CA 0.209 58.399 58.200 -0.017 0.000 1.093 10 S CB 0.909 64.100 63.200 -0.014 0.000 0.853 10 S HN 0.950 nan 8.310 nan 0.000 0.479 11 A N 1.239 124.042 122.820 -0.029 0.000 5.953 11 A HA -0.103 4.217 4.320 -0.000 0.000 0.267 11 A C 0.405 177.956 177.584 -0.054 0.000 2.116 11 A CA 0.827 52.840 52.037 -0.039 0.000 0.711 11 A CB -1.226 17.753 19.000 -0.035 0.000 1.100 11 A HN 0.575 nan 8.150 nan 0.000 0.364 12 L N -2.822 118.361 121.223 -0.067 0.000 1.383 12 L HA 0.287 4.627 4.340 -0.000 0.000 0.087 12 L C 0.525 177.340 176.870 -0.091 0.000 1.492 12 L CA 2.336 57.121 54.840 -0.091 0.000 1.115 12 L CB -0.997 40.978 42.059 -0.139 0.000 2.265 12 L HN 1.990 nan 8.230 nan 0.000 0.448 13 T N 0.895 115.389 114.554 -0.101 0.000 2.340 13 T HA 0.007 4.357 4.350 -0.000 0.000 0.534 13 T C -0.368 174.273 174.700 -0.098 0.000 0.845 13 T CA 0.789 62.840 62.100 -0.082 0.000 2.838 13 T CB -1.470 67.368 68.868 -0.050 0.000 1.755 13 T HN 0.801 nan 8.240 nan 0.000 0.500 14 V N -0.558 119.280 119.914 -0.127 0.000 3.105 14 V HA 0.959 5.079 4.120 -0.000 0.000 0.311 14 V C 0.675 176.762 176.094 -0.011 0.000 1.287 14 V CA -0.492 61.738 62.300 -0.117 0.000 1.066 14 V CB 1.956 33.566 31.823 -0.355 0.000 1.105 14 V HN 0.904 nan 8.190 nan 0.000 0.462 15 S N 0.601 116.364 115.700 0.104 0.000 2.555 15 S HA 0.011 4.481 4.470 -0.000 0.000 0.293 15 S C 0.879 175.582 174.600 0.172 0.000 1.248 15 S CA 0.364 58.653 58.200 0.148 0.000 1.096 15 S CB -0.302 63.011 63.200 0.188 0.000 0.881 15 S HN 0.950 nan 8.310 nan 0.000 0.498 16 E N 3.399 123.656 120.200 0.095 0.000 2.515 16 E HA -0.063 4.287 4.350 -0.000 0.000 0.201 16 E C 0.666 177.322 176.600 0.093 0.000 1.071 16 E CA 0.701 57.152 56.400 0.085 0.000 0.880 16 E CB 0.094 29.822 29.700 0.046 0.000 0.828 16 E HN 0.813 nan 8.360 nan 0.000 0.540 17 T N -1.275 113.338 114.554 0.098 0.000 3.156 17 T HA -0.081 4.269 4.350 -0.000 0.000 0.236 17 T C 1.729 176.453 174.700 0.040 0.000 0.978 17 T CA 1.090 63.226 62.100 0.060 0.000 1.240 17 T CB -0.343 68.547 68.868 0.037 0.000 0.951 17 T HN 0.264 nan 8.240 nan 0.000 0.420 18 T N -0.360 114.215 114.554 0.034 0.000 3.320 18 T HA 0.099 4.449 4.350 -0.000 0.000 0.262 18 T C 0.677 175.145 174.700 -0.387 0.000 1.187 18 T CA 0.761 62.780 62.100 -0.134 0.000 1.038 18 T CB -0.681 68.115 68.868 -0.120 0.000 0.939 18 T HN 0.309 nan 8.240 nan 0.000 0.550 19 F N -1.148 118.796 119.950 -0.009 0.000 2.828 19 F HA 0.392 4.919 4.527 -0.000 0.000 0.368 19 F C 2.232 178.029 175.800 -0.005 0.000 0.877 19 F CA -0.229 57.764 58.000 -0.011 0.000 1.071 19 F CB -0.115 38.877 39.000 -0.015 0.000 1.006 19 F HN 0.218 nan 8.300 nan 0.000 0.598 20 G N 0.255 109.156 108.800 0.167 0.000 2.683 20 G HA2 0.010 3.970 3.960 -0.000 0.000 0.213 20 G HA3 0.010 3.970 3.960 -0.000 0.000 0.213 20 G C 0.782 175.720 174.900 0.063 0.000 1.142 20 G CA -0.099 45.061 45.100 0.099 0.000 0.793 20 G HN 0.051 nan 8.290 nan 0.000 0.534 21 R N 1.787 122.316 120.500 0.047 0.000 2.740 21 R HA 0.063 4.403 4.340 -0.000 0.000 0.263 21 R C -0.514 175.819 176.300 0.055 0.000 0.997 21 R CA 0.392 56.513 56.100 0.034 0.000 1.108 21 R CB 0.026 30.331 30.300 0.008 0.000 0.969 21 R HN 0.304 nan 8.270 nan 0.000 0.431 22 D N 2.222 122.659 120.400 0.061 0.000 2.193 22 D HA 0.186 4.826 4.640 -0.000 0.000 0.249 22 D C -0.663 175.730 176.300 0.155 0.000 1.034 22 D CA -0.615 53.442 54.000 0.094 0.000 0.902 22 D CB 0.372 41.213 40.800 0.068 0.000 1.182 22 D HN 0.367 nan 8.370 nan 0.000 0.436 23 F N 1.102 121.046 119.950 -0.010 0.000 2.572 23 F HA 0.137 4.664 4.527 -0.000 0.000 0.370 23 F C 0.599 176.395 175.800 -0.007 0.000 1.103 23 F CA -0.246 57.747 58.000 -0.011 0.000 1.286 23 F CB 0.214 39.209 39.000 -0.007 0.000 1.105 23 F HN 0.566 nan 8.300 nan 0.000 0.583 24 N N 4.294 122.734 118.700 -0.432 0.000 2.844 24 N HA 0.070 4.810 4.740 -0.000 0.000 0.268 24 N C 0.928 176.085 175.510 -0.589 0.000 1.574 24 N CA -0.157 52.673 53.050 -0.367 0.000 0.838 24 N CB 0.197 38.573 38.487 -0.185 0.000 1.177 24 N HN 0.838 nan 8.380 nan 0.000 0.495 25 E N 1.506 121.246 120.200 -0.767 0.000 2.113 25 E HA -0.324 4.026 4.350 -0.000 0.000 0.210 25 E C 1.789 178.231 176.600 -0.264 0.000 1.040 25 E CA 2.183 58.227 56.400 -0.593 0.000 0.847 25 E CB 0.031 29.560 29.700 -0.284 0.000 0.755 25 E HN 0.693 nan 8.360 nan 0.000 0.459 26 A N 0.525 123.239 122.820 -0.178 0.000 1.892 26 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 26 A C 2.081 179.646 177.584 -0.031 0.000 1.188 26 A CA 1.699 53.687 52.037 -0.082 0.000 0.631 26 A CB -0.796 18.163 19.000 -0.069 0.000 0.822 26 A HN 0.369 nan 8.150 nan 0.000 0.447 27 L N 0.361 121.534 121.223 -0.083 0.000 1.925 27 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 27 L C 2.620 179.473 176.870 -0.029 0.000 1.082 27 L CA 2.708 57.518 54.840 -0.050 0.000 0.764 27 L CB -0.945 41.068 42.059 -0.076 0.000 0.887 27 L HN 0.514 nan 8.230 nan 0.000 0.432 28 V N -1.460 118.403 119.914 -0.085 0.000 2.257 28 V HA -0.461 3.659 4.120 -0.000 0.000 0.257 28 V C 2.455 178.561 176.094 0.020 0.000 1.077 28 V CA 2.672 64.950 62.300 -0.038 0.000 1.063 28 V CB -1.830 29.954 31.823 -0.066 0.000 0.664 28 V HN 0.851 nan 8.190 nan 0.000 0.450 29 H N 1.014 120.051 119.070 -0.056 0.000 2.257 29 H HA -0.287 4.269 4.556 -0.000 0.000 0.292 29 H C 2.455 177.792 175.328 0.014 0.000 1.075 29 H CA 3.053 59.093 56.048 -0.012 0.000 1.212 29 H CB -0.651 29.094 29.762 -0.028 0.000 1.354 29 H HN 0.670 nan 8.280 nan 0.000 0.497 30 Q N -0.151 119.656 119.800 0.010 0.000 2.133 30 Q HA -0.193 4.147 4.340 -0.000 0.000 0.208 30 Q C 2.309 178.287 176.000 -0.037 0.000 0.991 30 Q CA 2.598 58.385 55.803 -0.026 0.000 0.867 30 Q CB -0.164 28.604 28.738 0.049 0.000 0.911 30 Q HN 0.459 nan 8.270 nan 0.000 0.417 31 V N 0.693 120.613 119.914 0.010 0.000 2.270 31 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 31 V C 2.482 178.621 176.094 0.076 0.000 1.043 31 V CA 1.616 63.960 62.300 0.073 0.000 1.014 31 V CB -0.863 31.026 31.823 0.111 0.000 0.645 31 V HN 0.591 nan 8.190 nan 0.000 0.447 32 V N -1.329 118.595 119.914 0.016 0.000 2.490 32 V HA -0.158 3.962 4.120 -0.000 0.000 0.250 32 V C 2.174 178.270 176.094 0.004 0.000 1.061 32 V CA 2.049 64.361 62.300 0.019 0.000 1.064 32 V CB -0.785 31.032 31.823 -0.010 0.000 0.670 32 V HN 0.291 nan 8.190 nan 0.000 0.461 33 V N 1.069 120.907 119.914 -0.127 0.000 2.379 33 V HA -0.081 4.039 4.120 -0.000 0.000 0.245 33 V C 3.151 179.232 176.094 -0.022 0.000 1.044 33 V CA 2.023 64.240 62.300 -0.137 0.000 1.036 33 V CB -1.257 30.396 31.823 -0.283 0.000 0.664 33 V HN 0.660 nan 8.190 nan 0.000 0.453 34 A N -0.790 122.033 122.820 0.004 0.000 1.883 34 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 34 A C 2.182 179.794 177.584 0.047 0.000 1.186 34 A CA 2.237 54.289 52.037 0.025 0.000 0.624 34 A CB -0.857 18.163 19.000 0.033 0.000 0.822 34 A HN 0.609 nan 8.150 nan 0.000 0.444 35 Y N 0.484 120.776 120.300 -0.013 0.000 2.293 35 Y HA -0.024 4.526 4.550 -0.000 0.000 0.291 35 Y C 2.642 178.538 175.900 -0.007 0.000 1.137 35 Y CA 0.777 58.877 58.100 -0.000 0.000 1.202 35 Y CB -0.426 38.053 38.460 0.032 0.000 0.990 35 Y HN 0.337 nan 8.280 nan 0.000 0.537 36 A N 0.645 123.571 122.820 0.176 0.000 1.865 36 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 36 A C 1.922 179.511 177.584 0.010 0.000 1.191 36 A CA 1.475 53.570 52.037 0.097 0.000 0.623 36 A CB -1.473 17.551 19.000 0.040 0.000 0.826 36 A HN 0.482 nan 8.150 nan 0.000 0.444 37 A N -3.025 119.786 122.820 -0.015 0.000 2.495 37 A HA 0.479 4.799 4.320 -0.000 0.000 0.260 37 A C 2.070 179.603 177.584 -0.085 0.000 1.608 37 A CA 0.565 52.574 52.037 -0.046 0.000 0.834 37 A CB -1.041 17.961 19.000 0.004 0.000 1.526 37 A HN 2.033 nan 8.150 nan 0.000 0.578 38 G N -1.668 107.096 108.800 -0.060 0.000 2.934 38 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.231 38 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.231 38 G C 1.407 176.233 174.900 -0.123 0.000 1.235 38 G CA 1.643 46.687 45.100 -0.093 0.000 0.812 38 G HN 2.028 nan 8.290 nan 0.000 0.521 39 A N 0.597 123.320 122.820 -0.161 0.000 2.235 39 A HA 0.410 4.730 4.320 -0.000 0.000 0.208 39 A C 1.400 178.921 177.584 -0.105 0.000 1.172 39 A CA 0.757 52.712 52.037 -0.137 0.000 0.786 39 A CB -0.090 18.831 19.000 -0.132 0.000 0.804 39 A HN 0.343 nan 8.150 nan 0.000 0.479 40 R N 1.199 121.620 120.500 -0.133 0.000 2.248 40 R HA 0.142 4.482 4.340 -0.000 0.000 0.328 40 R C -0.144 176.079 176.300 -0.129 0.000 1.067 40 R CA 0.069 56.047 56.100 -0.204 0.000 0.924 40 R CB 0.254 30.276 30.300 -0.462 0.000 1.013 40 R HN 0.629 nan 8.270 nan 0.000 0.454 41 Q N 1.308 121.054 119.800 -0.090 0.000 2.293 41 Q HA 0.261 4.601 4.340 -0.000 0.000 0.251 41 Q C 0.708 176.708 176.000 -0.000 0.000 0.930 41 Q CA -0.185 55.600 55.803 -0.031 0.000 0.893 41 Q CB 1.238 29.961 28.738 -0.024 0.000 1.215 41 Q HN 0.770 nan 8.270 nan 0.000 0.425 42 G N 1.013 109.840 108.800 0.045 0.000 2.781 42 G HA2 0.035 3.995 3.960 -0.000 0.000 0.157 42 G HA3 0.035 3.995 3.960 -0.000 0.000 0.157 42 G C -0.316 174.613 174.900 0.049 0.000 1.823 42 G CA 0.534 45.682 45.100 0.080 0.000 0.932 42 G HN 1.224 nan 8.290 nan 0.000 0.398 43 T N -1.904 112.672 114.554 0.037 0.000 0.915 43 T HA -0.092 4.258 4.350 -0.000 0.000 0.734 43 T C -0.491 174.227 174.700 0.030 0.000 0.985 43 T CA 0.633 62.748 62.100 0.026 0.000 3.878 43 T CB -1.007 67.871 68.868 0.016 0.000 2.195 43 T HN 0.799 nan 8.240 nan 0.000 0.387 44 R N 2.498 123.015 120.500 0.028 0.000 2.548 44 R HA 0.799 5.139 4.340 -0.000 0.000 0.280 44 R C 0.897 177.211 176.300 0.023 0.000 1.061 44 R CA -0.163 55.955 56.100 0.030 0.000 0.915 44 R CB 1.714 32.038 30.300 0.040 0.000 1.210 44 R HN 0.897 nan 8.270 nan 0.000 0.442 45 A N 2.098 124.930 122.820 0.021 0.000 3.534 45 A HA 0.178 4.498 4.320 -0.000 0.000 0.160 45 A C -0.489 177.106 177.584 0.019 0.000 1.460 45 A CA 0.683 52.730 52.037 0.017 0.000 0.851 45 A CB -0.233 18.776 19.000 0.014 0.000 1.068 45 A HN 0.636 nan 8.150 nan 0.000 0.487 46 Q N -1.760 118.050 119.800 0.018 0.000 3.243 46 Q HA -0.079 4.261 4.340 -0.000 0.000 0.024 46 Q C -1.377 174.630 176.000 0.013 0.000 1.715 46 Q CA 0.720 56.534 55.803 0.019 0.000 0.237 46 Q CB -0.684 28.072 28.738 0.030 0.000 0.590 46 Q HN 0.688 nan 8.270 nan 0.000 0.322 47 K N 1.520 121.925 120.400 0.007 0.000 2.652 47 K HA 0.330 4.650 4.320 -0.000 0.000 0.249 47 K C 0.122 176.718 176.600 -0.007 0.000 0.986 47 K CA -0.096 56.192 56.287 0.001 0.000 0.867 47 K CB 1.835 34.334 32.500 -0.002 0.000 1.201 47 K HN 0.879 nan 8.250 nan 0.000 0.450 48 T N -0.762 113.789 114.554 -0.005 0.000 2.680 48 T HA 0.038 4.388 4.350 -0.000 0.000 0.314 48 T C 1.133 175.813 174.700 -0.033 0.000 1.045 48 T CA -0.196 61.894 62.100 -0.016 0.000 1.025 48 T CB 0.458 69.325 68.868 -0.002 0.000 1.000 48 T HN 0.668 nan 8.240 nan 0.000 0.535 49 R N 0.364 120.833 120.500 -0.053 0.000 2.362 49 R HA 0.314 4.654 4.340 -0.000 0.000 0.204 49 R C 1.263 177.525 176.300 -0.063 0.000 1.088 49 R CA 0.668 56.727 56.100 -0.070 0.000 1.121 49 R CB -0.641 29.599 30.300 -0.100 0.000 0.954 49 R HN 0.620 nan 8.270 nan 0.000 0.478 50 A N 0.684 123.479 122.820 -0.043 0.000 2.242 50 A HA 0.111 4.431 4.320 -0.000 0.000 0.205 50 A C 1.276 178.845 177.584 -0.025 0.000 1.353 50 A CA -0.408 51.607 52.037 -0.037 0.000 1.005 50 A CB 0.434 19.416 19.000 -0.029 0.000 1.127 50 A HN 0.362 nan 8.150 nan 0.000 0.498 51 E N 0.312 120.500 120.200 -0.020 0.000 2.478 51 E HA 0.123 4.473 4.350 -0.000 0.000 0.194 51 E C -0.270 176.322 176.600 -0.013 0.000 1.045 51 E CA 0.069 56.461 56.400 -0.012 0.000 0.868 51 E CB 0.234 29.931 29.700 -0.006 0.000 0.885 51 E HN 0.324 nan 8.360 nan 0.000 0.505 52 V N 2.809 122.712 119.914 -0.018 0.000 2.649 52 V HA 0.026 4.146 4.120 -0.000 0.000 0.292 52 V C 0.662 176.747 176.094 -0.016 0.000 1.055 52 V CA -0.377 61.914 62.300 -0.015 0.000 1.023 52 V CB 1.206 33.018 31.823 -0.019 0.000 0.992 52 V HN 0.199 nan 8.190 nan 0.000 0.480 53 T N 2.091 116.640 114.554 -0.009 0.000 2.752 53 T HA 0.646 4.996 4.350 -0.000 0.000 0.295 53 T C 0.447 175.142 174.700 -0.009 0.000 0.923 53 T CA 0.227 62.322 62.100 -0.008 0.000 1.112 53 T CB 0.980 69.846 68.868 -0.003 0.000 0.884 53 T HN 1.159 nan 8.240 nan 0.000 0.525 54 G N 1.325 110.117 108.800 -0.014 0.000 2.619 54 G HA2 0.577 4.537 3.960 -0.000 0.000 0.146 54 G HA3 0.577 4.537 3.960 -0.000 0.000 0.146 54 G C -1.122 173.766 174.900 -0.021 0.000 1.192 54 G CA -0.188 44.903 45.100 -0.016 0.000 1.063 54 G HN 1.005 nan 8.290 nan 0.000 0.538 55 S N -1.814 113.867 115.700 -0.032 0.000 2.550 55 S HA 0.554 5.024 4.470 -0.000 0.000 0.270 55 S C 1.018 175.586 174.600 -0.054 0.000 1.145 55 S CA 0.842 59.023 58.200 -0.032 0.000 0.852 55 S CB 1.168 64.357 63.200 -0.018 0.000 1.119 55 S HN 1.714 nan 8.310 nan 0.000 0.465 56 G N 1.630 110.401 108.800 -0.048 0.000 2.509 56 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.218 56 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.218 56 G C 0.556 175.416 174.900 -0.066 0.000 1.124 56 G CA 0.448 45.509 45.100 -0.064 0.000 0.776 56 G HN 0.651 nan 8.290 nan 0.000 0.547 57 K N 1.586 121.964 120.400 -0.038 0.000 2.367 57 K HA 0.077 4.397 4.320 -0.000 0.000 0.275 57 K C -0.250 176.321 176.600 -0.048 0.000 1.125 57 K CA 0.001 56.278 56.287 -0.017 0.000 1.133 57 K CB -0.001 32.501 32.500 0.003 0.000 0.875 57 K HN 0.018 nan 8.250 nan 0.000 0.467 58 K N 6.169 126.532 120.400 -0.061 0.000 2.205 58 K HA 0.244 4.564 4.320 -0.000 0.000 0.279 58 K C -2.110 174.493 176.600 0.005 0.000 1.027 58 K CA -2.093 54.100 56.287 -0.157 0.000 0.932 58 K CB 0.727 32.963 32.500 -0.440 0.000 1.032 58 K HN 0.308 nan 8.250 nan 0.000 0.466 59 P HA -0.059 nan 4.420 nan 0.000 0.259 59 P C 0.081 177.518 177.300 0.228 0.000 1.307 59 P CA 0.029 63.200 63.100 0.119 0.000 0.768 59 P CB -0.034 31.749 31.700 0.137 0.000 1.199 60 W N 0.468 121.785 121.300 0.028 0.000 1.426 60 W HA -0.424 4.236 4.660 -0.000 0.000 0.270 60 W C 1.714 178.250 176.519 0.029 0.000 0.858 60 W CA 0.353 57.711 57.345 0.021 0.000 0.883 60 W CB -0.303 29.158 29.460 0.002 0.000 0.907 60 W HN -0.073 nan 8.180 nan 0.000 0.571 61 R N -1.033 119.642 120.500 0.290 0.000 3.621 61 R HA -0.292 4.048 4.340 -0.000 0.000 0.410 61 R C 1.038 177.267 176.300 -0.119 0.000 0.541 61 R CA 2.009 58.144 56.100 0.057 0.000 1.518 61 R CB -1.974 28.390 30.300 0.108 0.000 2.022 61 R HN 0.718 nan 8.270 nan 0.000 0.356 62 Q N 0.466 120.166 119.800 -0.167 0.000 2.390 62 Q HA -0.283 4.057 4.340 -0.000 0.000 0.453 62 Q C -0.797 175.089 176.000 -0.190 0.000 0.629 62 Q CA 2.668 58.183 55.803 -0.479 0.000 0.939 62 Q CB -0.519 27.406 28.738 -1.355 0.000 2.758 62 Q HN 0.427 nan 8.270 nan 0.000 0.985 63 K N 0.724 120.981 120.400 -0.238 0.000 2.491 63 K HA 0.155 4.475 4.320 -0.000 0.000 0.279 63 K C 0.550 177.102 176.600 -0.080 0.000 1.026 63 K CA 0.748 56.964 56.287 -0.118 0.000 1.070 63 K CB 0.190 32.618 32.500 -0.121 0.000 0.887 63 K HN 0.680 nan 8.250 nan 0.000 0.481 64 G N 2.100 110.879 108.800 -0.035 0.000 3.151 64 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.197 64 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.197 64 G C 0.234 175.138 174.900 0.005 0.000 1.682 64 G CA -0.125 44.964 45.100 -0.019 0.000 1.205 64 G HN 0.616 nan 8.290 nan 0.000 0.510 65 T N 1.698 116.265 114.554 0.022 0.000 2.930 65 T HA 0.472 4.822 4.350 -0.000 0.000 0.306 65 T C 1.840 176.570 174.700 0.050 0.000 1.045 65 T CA 1.046 63.172 62.100 0.044 0.000 1.134 65 T CB 0.977 69.890 68.868 0.075 0.000 0.961 65 T HN 1.265 nan 8.240 nan 0.000 0.545 66 G N 4.356 113.181 108.800 0.043 0.000 2.470 66 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.220 66 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.220 66 G C 0.811 175.743 174.900 0.054 0.000 1.121 66 G CA 0.731 45.855 45.100 0.040 0.000 0.766 66 G HN 0.939 nan 8.290 nan 0.000 0.553 67 R N 0.100 120.643 120.500 0.072 0.000 2.980 67 R HA 0.438 4.778 4.340 -0.000 0.000 0.285 67 R C -0.103 176.268 176.300 0.119 0.000 1.072 67 R CA 0.452 56.605 56.100 0.088 0.000 1.203 67 R CB 0.225 30.593 30.300 0.114 0.000 1.163 67 R HN 0.045 nan 8.270 nan 0.000 0.545 68 A N 1.366 124.269 122.820 0.138 0.000 2.394 68 A HA 0.418 4.738 4.320 -0.000 0.000 0.333 68 A C -0.392 177.342 177.584 0.250 0.000 1.397 68 A CA -0.760 51.376 52.037 0.165 0.000 0.884 68 A CB -0.043 19.029 19.000 0.120 0.000 1.147 68 A HN 0.761 nan 8.150 nan 0.000 0.505 69 R N 0.237 120.931 120.500 0.324 0.000 3.315 69 R HA -0.109 4.231 4.340 -0.000 0.000 0.657 69 R C 0.042 176.437 176.300 0.158 0.000 0.241 69 R CA 1.387 57.759 56.100 0.452 0.000 2.014 69 R CB -0.749 29.748 30.300 0.327 0.000 0.806 69 R HN 1.745 nan 8.270 nan 0.000 0.643 70 S N -1.992 113.408 115.700 -0.499 0.000 2.720 70 S HA 0.316 4.786 4.470 -0.000 0.000 0.318 70 S C -0.107 173.665 174.600 -1.381 0.000 0.872 70 S CA -0.010 57.738 58.200 -0.754 0.000 0.794 70 S CB 0.984 63.998 63.200 -0.309 0.000 1.009 70 S HN 0.925 nan 8.310 nan 0.000 0.491 71 G N 1.436 109.640 108.800 -0.994 0.000 2.781 71 G HA2 0.538 4.498 3.960 -0.000 0.000 0.208 71 G HA3 0.538 4.498 3.960 -0.000 0.000 0.208 71 G C 0.255 174.786 174.900 -0.614 0.000 1.099 71 G CA 0.560 45.171 45.100 -0.815 0.000 0.776 71 G HN 1.819 nan 8.290 nan 0.000 0.532 72 S N -1.049 114.251 115.700 -0.667 0.000 2.669 72 S HA 0.126 4.596 4.470 -0.000 0.000 0.304 72 S C -0.626 173.611 174.600 -0.606 0.000 1.021 72 S CA -0.675 57.231 58.200 -0.491 0.000 0.854 72 S CB 0.473 63.466 63.200 -0.345 0.000 1.048 72 S HN 0.395 nan 8.310 nan 0.000 0.452 73 I N 3.882 124.236 120.570 -0.359 0.000 3.496 73 I HA 0.251 4.421 4.170 -0.000 0.000 0.301 73 I C 0.634 176.675 176.117 -0.126 0.000 1.217 73 I CA 0.567 61.748 61.300 -0.198 0.000 1.258 73 I CB -0.713 37.308 38.000 0.035 0.000 1.047 73 I HN 0.653 nan 8.210 nan 0.000 0.502 74 K N 0.017 120.266 120.400 -0.250 0.000 2.558 74 K HA 0.118 4.438 4.320 -0.000 0.000 0.215 74 K C 0.687 177.190 176.600 -0.162 0.000 1.298 74 K CA -0.108 56.097 56.287 -0.138 0.000 1.008 74 K CB 0.721 33.145 32.500 -0.126 0.000 1.073 74 K HN 0.296 nan 8.250 nan 0.000 0.606 75 S N 2.469 117.974 115.700 -0.324 0.000 2.593 75 S HA -0.004 4.466 4.470 -0.000 0.000 0.300 75 S C -1.740 172.827 174.600 -0.055 0.000 1.267 75 S CA -0.881 57.151 58.200 -0.279 0.000 1.065 75 S CB 0.601 63.461 63.200 -0.566 0.000 0.807 75 S HN -0.070 nan 8.310 nan 0.000 0.499 76 P HA -0.135 nan 4.420 nan 0.000 0.217 76 P C 1.146 178.467 177.300 0.035 0.000 1.148 76 P CA 1.367 64.441 63.100 -0.043 0.000 0.828 76 P CB -0.001 31.631 31.700 -0.114 0.000 0.783 77 I N -3.172 117.461 120.570 0.106 0.000 2.163 77 I HA -0.157 4.013 4.170 -0.000 0.000 0.240 77 I C 1.737 178.020 176.117 0.277 0.000 1.081 77 I CA 0.612 62.026 61.300 0.192 0.000 1.353 77 I CB -0.861 37.316 38.000 0.294 0.000 1.054 77 I HN -0.010 nan 8.210 nan 0.000 0.407 78 W N 2.415 123.678 121.300 -0.062 0.000 2.430 78 W HA -0.149 4.511 4.660 -0.000 0.000 0.346 78 W C 1.941 178.433 176.519 -0.046 0.000 1.230 78 W CA -0.140 57.173 57.345 -0.054 0.000 1.367 78 W CB 0.316 29.739 29.460 -0.062 0.000 1.204 78 W HN 0.215 nan 8.180 nan 0.000 0.599 79 R N 1.467 122.000 120.500 0.054 0.000 2.247 79 R HA -0.139 4.201 4.340 -0.000 0.000 0.179 79 R C 0.984 177.317 176.300 0.055 0.000 0.910 79 R CA 1.691 57.799 56.100 0.013 0.000 1.095 79 R CB -0.934 29.339 30.300 -0.045 0.000 0.663 79 R HN 0.491 nan 8.270 nan 0.000 0.538 80 S N -0.339 115.390 115.700 0.049 0.000 2.558 80 S HA 0.305 4.775 4.470 -0.000 0.000 0.288 80 S C 0.241 174.876 174.600 0.059 0.000 1.318 80 S CA -0.155 58.072 58.200 0.044 0.000 1.056 80 S CB 0.812 64.033 63.200 0.035 0.000 0.853 80 S HN 0.954 nan 8.310 nan 0.000 0.505 81 G N 1.810 110.630 108.800 0.033 0.000 3.144 81 G HA2 0.322 4.282 3.960 -0.000 0.000 0.247 81 G HA3 0.322 4.282 3.960 -0.000 0.000 0.247 81 G C 0.242 175.153 174.900 0.019 0.000 0.899 81 G CA -0.125 44.987 45.100 0.020 0.000 0.822 81 G HN 1.533 nan 8.290 nan 0.000 0.362 82 G N -0.505 108.295 108.800 0.000 0.000 3.551 82 G HA2 0.767 4.727 3.960 -0.000 0.000 0.174 82 G HA3 0.767 4.727 3.960 -0.000 0.000 0.174 82 G C 0.287 175.162 174.900 -0.042 0.000 1.280 82 G CA 0.746 45.837 45.100 -0.016 0.000 1.236 82 G HN 2.152 nan 8.290 nan 0.000 0.731 83 V N 1.248 121.132 119.914 -0.050 0.000 3.865 83 V HA -0.229 3.891 4.120 -0.000 0.000 0.463 83 V C 1.573 177.588 176.094 -0.131 0.000 0.682 83 V CA 0.963 63.224 62.300 -0.065 0.000 1.913 83 V CB -2.197 29.610 31.823 -0.026 0.000 2.326 83 V HN 0.932 nan 8.190 nan 0.000 0.496 84 T N 3.539 117.942 114.554 -0.252 0.000 2.622 84 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 84 T C 0.503 174.880 174.700 -0.539 0.000 1.047 84 T CA 2.507 64.291 62.100 -0.527 0.000 1.159 84 T CB -0.177 68.144 68.868 -0.911 0.000 0.863 84 T HN 0.549 nan 8.240 nan 0.000 0.422 85 F N 1.353 121.302 119.950 -0.002 0.000 2.389 85 F HA 0.625 5.152 4.527 -0.000 0.000 0.327 85 F C 0.464 176.262 175.800 -0.003 0.000 1.204 85 F CA -2.038 55.960 58.000 -0.004 0.000 1.209 85 F CB -0.515 38.483 39.000 -0.003 0.000 1.460 85 F HN 0.035 nan 8.300 nan 0.000 0.537 86 A N 1.721 124.605 122.820 0.106 0.000 2.509 86 A HA 0.356 4.676 4.320 -0.000 0.000 0.282 86 A C 1.034 178.664 177.584 0.076 0.000 1.159 86 A CA 0.292 52.368 52.037 0.067 0.000 0.863 86 A CB -0.936 18.084 19.000 0.034 0.000 1.029 86 A HN 0.740 nan 8.150 nan 0.000 0.542 87 A N 4.243 127.108 122.820 0.076 0.000 2.531 87 A HA 0.436 4.756 4.320 -0.000 0.000 0.236 87 A C 0.817 178.425 177.584 0.039 0.000 1.062 87 A CA 0.390 52.462 52.037 0.059 0.000 0.760 87 A CB 0.138 19.172 19.000 0.057 0.000 0.995 87 A HN 0.887 nan 8.150 nan 0.000 0.501 88 R N 1.313 121.829 120.500 0.027 0.000 2.854 88 R HA 0.462 4.802 4.340 -0.000 0.000 0.271 88 R C -2.854 173.456 176.300 0.015 0.000 0.994 88 R CA -2.060 54.051 56.100 0.019 0.000 0.945 88 R CB 0.917 31.225 30.300 0.012 0.000 1.194 88 R HN 0.418 nan 8.270 nan 0.000 0.476 89 P HA -0.142 nan 4.420 nan 0.000 0.255 89 P C -1.015 176.289 177.300 0.007 0.000 1.161 89 P CA 0.714 63.827 63.100 0.021 0.000 0.768 89 P CB 0.313 32.023 31.700 0.016 0.000 0.746 90 Q N 1.685 121.492 119.800 0.012 0.000 2.552 90 Q HA 0.678 5.018 4.340 -0.000 0.000 0.289 90 Q C -1.281 174.696 176.000 -0.038 0.000 1.097 90 Q CA -1.053 54.717 55.803 -0.054 0.000 0.812 90 Q CB 1.827 30.479 28.738 -0.144 0.000 1.460 90 Q HN 0.182 nan 8.270 nan 0.000 0.452 91 D N -1.425 118.900 120.400 -0.124 0.000 2.481 91 D HA 0.341 4.981 4.640 -0.000 0.000 0.244 91 D C -0.753 175.440 176.300 -0.179 0.000 1.057 91 D CA -0.471 53.510 54.000 -0.033 0.000 0.848 91 D CB 1.263 42.051 40.800 -0.020 0.000 1.388 91 D HN 0.665 nan 8.370 nan 0.000 0.475 92 H N 0.397 119.449 119.070 -0.030 0.000 2.893 92 H HA 0.349 4.905 4.556 -0.000 0.000 0.270 92 H C 0.048 175.353 175.328 -0.039 0.000 1.095 92 H CA -0.293 55.737 56.048 -0.030 0.000 1.186 92 H CB 0.344 30.089 29.762 -0.027 0.000 1.562 92 H HN 0.138 nan 8.280 nan 0.000 0.536 93 S N 2.321 118.058 115.700 0.062 0.000 2.811 93 S HA -0.062 4.408 4.470 -0.000 0.000 0.325 93 S C 0.631 175.226 174.600 -0.009 0.000 1.224 93 S CA 0.238 58.440 58.200 0.003 0.000 1.125 93 S CB 0.154 63.343 63.200 -0.020 0.000 0.867 93 S HN 0.440 nan 8.310 nan 0.000 0.512 94 Q N 1.844 121.637 119.800 -0.012 0.000 2.308 94 Q HA 0.242 4.582 4.340 -0.000 0.000 0.207 94 Q C 1.311 177.295 176.000 -0.027 0.000 1.035 94 Q CA -0.628 55.168 55.803 -0.013 0.000 1.008 94 Q CB 0.435 29.170 28.738 -0.004 0.000 1.168 94 Q HN 0.368 nan 8.270 nan 0.000 0.565 95 K N -0.277 120.111 120.400 -0.021 0.000 2.118 95 K HA 0.097 4.417 4.320 -0.000 0.000 0.214 95 K C -0.445 176.139 176.600 -0.028 0.000 1.023 95 K CA 0.633 56.905 56.287 -0.026 0.000 0.948 95 K CB -0.155 32.335 32.500 -0.017 0.000 0.851 95 K HN 0.488 nan 8.250 nan 0.000 0.455 96 V N 3.285 123.193 119.914 -0.009 0.000 3.865 96 V HA -0.214 3.906 4.120 -0.000 0.000 0.463 96 V C -0.391 175.705 176.094 0.004 0.000 0.682 96 V CA 0.022 62.327 62.300 0.008 0.000 1.913 96 V CB -1.244 30.587 31.823 0.013 0.000 2.326 96 V HN 0.496 nan 8.190 nan 0.000 0.496 97 N N 4.197 122.909 118.700 0.021 0.000 2.305 97 N HA 0.009 4.749 4.740 -0.000 0.000 0.232 97 N C 1.136 176.678 175.510 0.052 0.000 1.274 97 N CA 0.385 53.449 53.050 0.024 0.000 0.870 97 N CB 0.623 39.126 38.487 0.026 0.000 1.105 97 N HN 0.728 nan 8.380 nan 0.000 0.436 98 K N 1.281 121.708 120.400 0.046 0.000 2.147 98 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 98 K C 1.382 178.059 176.600 0.129 0.000 1.049 98 K CA 1.368 57.705 56.287 0.085 0.000 0.936 98 K CB 0.175 32.708 32.500 0.055 0.000 0.722 98 K HN 0.418 nan 8.250 nan 0.000 0.446 99 K N -0.481 119.967 120.400 0.081 0.000 2.116 99 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 99 K C 1.559 178.199 176.600 0.067 0.000 1.052 99 K CA 0.992 57.317 56.287 0.062 0.000 0.952 99 K CB 0.054 32.575 32.500 0.035 0.000 0.729 99 K HN 0.148 nan 8.250 nan 0.000 0.446 100 M N 0.264 119.911 119.600 0.077 0.000 2.747 100 M HA -0.058 4.422 4.480 -0.000 0.000 0.221 100 M C 0.910 177.291 176.300 0.135 0.000 1.107 100 M CA 0.785 56.128 55.300 0.073 0.000 1.031 100 M CB 0.047 32.681 32.600 0.057 0.000 1.727 100 M HN 0.186 nan 8.290 nan 0.000 0.517 101 Y N -0.195 120.103 120.300 -0.003 0.000 2.664 101 Y HA 0.180 4.730 4.550 -0.000 0.000 0.278 101 Y C 2.065 177.959 175.900 -0.009 0.000 1.130 101 Y CA 0.361 58.462 58.100 0.001 0.000 1.260 101 Y CB 0.241 38.708 38.460 0.012 0.000 1.369 101 Y HN -0.044 nan 8.280 nan 0.000 0.499 102 R N 0.517 120.982 120.500 -0.058 0.000 2.109 102 R HA -0.100 4.240 4.340 -0.000 0.000 0.227 102 R C 2.476 178.680 176.300 -0.160 0.000 1.132 102 R CA 1.577 57.590 56.100 -0.145 0.000 0.907 102 R CB -1.666 28.611 30.300 -0.038 0.000 0.825 102 R HN 0.484 nan 8.270 nan 0.000 0.432 103 G N 1.066 109.816 108.800 -0.084 0.000 2.469 103 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 103 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 103 G C 1.620 176.466 174.900 -0.090 0.000 1.136 103 G CA 1.345 46.400 45.100 -0.076 0.000 0.759 103 G HN 0.490 nan 8.290 nan 0.000 0.562 104 A N 0.127 122.892 122.820 -0.092 0.000 2.032 104 A HA 0.057 4.377 4.320 -0.000 0.000 0.221 104 A C 2.350 179.864 177.584 -0.116 0.000 1.165 104 A CA 1.402 53.389 52.037 -0.083 0.000 0.645 104 A CB -0.236 18.737 19.000 -0.044 0.000 0.807 104 A HN 0.416 nan 8.150 nan 0.000 0.453 105 L N -1.986 119.112 121.223 -0.208 0.000 2.408 105 L HA 0.047 4.387 4.340 -0.000 0.000 0.215 105 L C 2.128 178.875 176.870 -0.205 0.000 1.081 105 L CA 0.527 55.229 54.840 -0.229 0.000 0.840 105 L CB -0.242 41.604 42.059 -0.355 0.000 1.002 105 L HN 0.249 nan 8.230 nan 0.000 0.468 106 K N -0.169 120.118 120.400 -0.189 0.000 2.442 106 K HA -0.053 4.267 4.320 -0.000 0.000 0.198 106 K C 1.887 178.413 176.600 -0.122 0.000 1.044 106 K CA 0.917 57.088 56.287 -0.194 0.000 0.948 106 K CB 0.127 32.547 32.500 -0.132 0.000 0.762 106 K HN 0.202 nan 8.250 nan 0.000 0.472 107 S N 0.725 116.398 115.700 -0.044 0.000 2.527 107 S HA 0.041 4.511 4.470 -0.000 0.000 0.225 107 S C 1.629 176.307 174.600 0.131 0.000 1.046 107 S CA -0.148 58.113 58.200 0.101 0.000 0.929 107 S CB -0.012 63.284 63.200 0.159 0.000 0.851 107 S HN 0.153 nan 8.310 nan 0.000 0.565 108 I N 1.900 122.533 120.570 0.105 0.000 2.381 108 I HA -0.146 4.024 4.170 -0.000 0.000 0.255 108 I C 1.778 177.866 176.117 -0.049 0.000 1.140 108 I CA 1.302 62.644 61.300 0.069 0.000 1.404 108 I CB -0.556 37.448 38.000 0.007 0.000 1.075 108 I HN 0.201 nan 8.210 nan 0.000 0.433 109 L N -0.314 120.837 121.223 -0.119 0.000 2.145 109 L HA -0.016 4.324 4.340 -0.000 0.000 0.201 109 L C 2.645 179.433 176.870 -0.137 0.000 1.075 109 L CA 1.335 56.058 54.840 -0.194 0.000 0.773 109 L CB -0.781 41.024 42.059 -0.424 0.000 0.936 109 L HN 0.022 nan 8.230 nan 0.000 0.451 110 S N -0.525 115.100 115.700 -0.124 0.000 2.359 110 S HA -0.221 4.249 4.470 -0.000 0.000 0.223 110 S C 1.895 176.479 174.600 -0.027 0.000 1.039 110 S CA 1.435 59.619 58.200 -0.027 0.000 1.042 110 S CB -0.222 62.982 63.200 0.006 0.000 0.915 110 S HN 0.392 nan 8.310 nan 0.000 0.439 111 E N 0.979 121.127 120.200 -0.087 0.000 2.077 111 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 111 E C 2.024 178.534 176.600 -0.150 0.000 0.989 111 E CA 0.678 56.949 56.400 -0.216 0.000 0.800 111 E CB -0.418 28.937 29.700 -0.575 0.000 0.746 111 E HN 0.445 nan 8.360 nan 0.000 0.452 112 L N 0.340 121.498 121.223 -0.108 0.000 2.349 112 L HA -0.173 4.167 4.340 -0.000 0.000 0.220 112 L C 2.156 179.018 176.870 -0.014 0.000 1.130 112 L CA 0.388 55.191 54.840 -0.061 0.000 0.791 112 L CB -0.018 42.013 42.059 -0.046 0.000 0.918 112 L HN 0.021 nan 8.230 nan 0.000 0.444 113 V N -0.994 118.927 119.914 0.012 0.000 2.436 113 V HA -0.114 4.006 4.120 -0.000 0.000 0.240 113 V C 2.189 178.290 176.094 0.013 0.000 1.040 113 V CA 1.000 63.333 62.300 0.055 0.000 1.052 113 V CB -0.364 31.544 31.823 0.141 0.000 0.707 113 V HN 0.352 nan 8.190 nan 0.000 0.469 114 R N 0.379 120.874 120.500 -0.009 0.000 2.341 114 R HA -0.077 4.263 4.340 -0.000 0.000 0.213 114 R C 1.652 177.929 176.300 -0.039 0.000 1.082 114 R CA 0.654 56.740 56.100 -0.023 0.000 1.017 114 R CB -0.071 30.208 30.300 -0.035 0.000 0.860 114 R HN 0.514 nan 8.270 nan 0.000 0.473 115 Q N -0.218 119.554 119.800 -0.047 0.000 2.247 115 Q HA 0.032 4.372 4.340 -0.000 0.000 0.211 115 Q C -0.157 175.827 176.000 -0.027 0.000 0.861 115 Q CA 0.146 55.920 55.803 -0.048 0.000 0.949 115 Q CB 0.788 29.483 28.738 -0.072 0.000 1.115 115 Q HN 0.290 nan 8.270 nan 0.000 0.507 116 D N 0.277 120.667 120.400 -0.016 0.000 3.028 116 D HA -0.248 4.392 4.640 -0.000 0.000 0.211 116 D C 0.787 177.082 176.300 -0.007 0.000 1.136 116 D CA 0.935 54.930 54.000 -0.008 0.000 0.987 116 D CB -0.498 40.297 40.800 -0.009 0.000 1.128 116 D HN 0.360 nan 8.370 nan 0.000 0.406 117 R N 0.146 120.639 120.500 -0.011 0.000 2.285 117 R HA 0.099 4.439 4.340 -0.000 0.000 0.213 117 R C 1.248 177.544 176.300 -0.006 0.000 1.068 117 R CA 0.387 56.481 56.100 -0.009 0.000 1.004 117 R CB 0.179 30.471 30.300 -0.015 0.000 0.873 117 R HN 0.247 nan 8.270 nan 0.000 0.467 118 L N 2.256 123.482 121.223 0.003 0.000 2.270 118 L HA 0.260 4.600 4.340 -0.000 0.000 0.286 118 L C -0.883 175.990 176.870 0.004 0.000 1.059 118 L CA -0.421 54.428 54.840 0.015 0.000 0.839 118 L CB 0.781 42.879 42.059 0.064 0.000 1.221 118 L HN 0.022 nan 8.230 nan 0.000 0.431 119 I N 5.792 126.356 120.570 -0.011 0.000 2.388 119 I HA 0.185 4.355 4.170 -0.000 0.000 0.281 119 I C 0.181 176.287 176.117 -0.019 0.000 1.046 119 I CA -0.275 61.018 61.300 -0.012 0.000 1.187 119 I CB 1.444 39.439 38.000 -0.008 0.000 1.351 119 I HN 0.160 nan 8.210 nan 0.000 0.472 120 V N 8.583 128.486 119.914 -0.019 0.000 2.686 120 V HA 0.678 4.798 4.120 -0.000 0.000 0.295 120 V C -0.201 175.893 176.094 -0.001 0.000 1.057 120 V CA -0.122 62.166 62.300 -0.020 0.000 1.012 120 V CB 1.954 33.753 31.823 -0.039 0.000 1.006 120 V HN 0.513 nan 8.190 nan 0.000 0.477 121 V N 2.870 122.795 119.914 0.018 0.000 3.012 121 V HA 0.683 4.803 4.120 -0.000 0.000 0.307 121 V C -0.982 175.145 176.094 0.054 0.000 1.166 121 V CA -1.050 61.279 62.300 0.049 0.000 0.974 121 V CB 1.922 33.810 31.823 0.108 0.000 1.040 121 V HN 0.857 nan 8.190 nan 0.000 0.428 122 E N 3.557 123.783 120.200 0.042 0.000 1.985 122 E HA 0.502 4.852 4.350 -0.000 0.000 0.268 122 E C -0.571 176.063 176.600 0.056 0.000 1.219 122 E CA -0.009 56.413 56.400 0.036 0.000 0.942 122 E CB -0.179 29.532 29.700 0.018 0.000 1.045 122 E HN 0.679 nan 8.360 nan 0.000 0.413 123 K N 1.559 122.005 120.400 0.075 0.000 7.082 123 K HA -0.176 4.144 4.320 -0.000 0.000 0.594 123 K C -1.082 175.624 176.600 0.176 0.000 2.575 123 K CA 0.225 56.570 56.287 0.096 0.000 2.012 123 K CB -0.355 32.175 32.500 0.049 0.000 2.349 123 K HN 0.526 nan 8.250 nan 0.000 0.193 124 F N 1.951 121.903 119.950 0.002 0.000 2.881 124 F HA 0.458 4.985 4.527 -0.000 0.000 0.348 124 F C -0.966 174.839 175.800 0.008 0.000 1.240 124 F CA -0.015 57.987 58.000 0.003 0.000 1.130 124 F CB 1.733 40.734 39.000 0.001 0.000 1.417 124 F HN 0.474 nan 8.300 nan 0.000 0.585 125 S N 3.978 119.594 115.700 -0.139 0.000 2.656 125 S HA 0.849 5.319 4.470 -0.000 0.000 0.273 125 S C -2.246 172.262 174.600 -0.153 0.000 1.168 125 S CA -0.478 57.706 58.200 -0.026 0.000 0.817 125 S CB 1.580 64.792 63.200 0.020 0.000 1.146 125 S HN 0.848 nan 8.310 nan 0.000 0.475 126 V N 1.990 121.877 119.914 -0.044 0.000 2.881 126 V HA 0.592 4.712 4.120 -0.000 0.000 0.316 126 V C 0.680 176.757 176.094 -0.028 0.000 1.070 126 V CA -0.365 61.904 62.300 -0.052 0.000 0.976 126 V CB 1.812 33.634 31.823 -0.002 0.000 1.038 126 V HN 1.063 nan 8.190 nan 0.000 0.446 127 E N 3.657 123.839 120.200 -0.031 0.000 2.057 127 E HA 0.251 4.601 4.350 -0.000 0.000 0.190 127 E C 0.549 177.148 176.600 -0.003 0.000 0.969 127 E CA 1.013 57.401 56.400 -0.018 0.000 0.812 127 E CB -0.044 29.641 29.700 -0.025 0.000 0.777 127 E HN 0.721 nan 8.360 nan 0.000 0.455 128 A N 1.392 124.212 122.820 -0.000 0.000 2.423 128 A HA 0.548 4.868 4.320 -0.000 0.000 0.304 128 A C -2.543 175.050 177.584 0.016 0.000 1.104 128 A CA -1.875 50.167 52.037 0.009 0.000 0.757 128 A CB 1.450 20.453 19.000 0.005 0.000 1.313 128 A HN -0.160 nan 8.150 nan 0.000 0.423 129 P HA 0.071 nan 4.420 nan 0.000 0.238 129 P C -0.824 176.487 177.300 0.020 0.000 1.649 129 P CA 0.766 63.884 63.100 0.030 0.000 0.960 129 P CB -0.237 31.484 31.700 0.036 0.000 1.911 130 K N 0.476 120.884 120.400 0.014 0.000 2.502 130 K HA 0.181 4.501 4.320 -0.000 0.000 0.254 130 K C 1.303 177.909 176.600 0.009 0.000 0.947 130 K CA -0.140 56.152 56.287 0.009 0.000 0.834 130 K CB 1.491 33.995 32.500 0.005 0.000 1.112 130 K HN 0.097 nan 8.250 nan 0.000 0.427 131 T N -0.780 113.778 114.554 0.007 0.000 2.803 131 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 131 T C 1.656 176.361 174.700 0.010 0.000 1.052 131 T CA 1.111 63.216 62.100 0.008 0.000 1.136 131 T CB 0.109 68.978 68.868 0.003 0.000 0.864 131 T HN 0.562 nan 8.240 nan 0.000 0.467 132 K N 0.906 121.310 120.400 0.007 0.000 2.152 132 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 132 K C 2.182 178.784 176.600 0.003 0.000 1.048 132 K CA 1.127 57.417 56.287 0.005 0.000 0.933 132 K CB -0.390 32.112 32.500 0.003 0.000 0.721 132 K HN 0.448 nan 8.250 nan 0.000 0.447 133 L N 0.364 121.587 121.223 0.000 0.000 1.961 133 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 133 L C 2.451 179.316 176.870 -0.007 0.000 1.075 133 L CA 0.654 55.488 54.840 -0.009 0.000 0.749 133 L CB -0.748 41.303 42.059 -0.014 0.000 0.890 133 L HN 0.227 nan 8.230 nan 0.000 0.433 134 L N 0.523 121.752 121.223 0.009 0.000 2.263 134 L HA -0.168 4.172 4.340 -0.000 0.000 0.216 134 L C 2.439 179.335 176.870 0.044 0.000 1.111 134 L CA 1.765 56.628 54.840 0.038 0.000 0.773 134 L CB -0.813 41.291 42.059 0.076 0.000 0.906 134 L HN 0.213 nan 8.230 nan 0.000 0.439 135 A N -1.002 121.833 122.820 0.026 0.000 1.841 135 A HA -0.240 4.080 4.320 -0.000 0.000 0.214 135 A C 2.254 179.849 177.584 0.019 0.000 1.195 135 A CA 1.538 53.589 52.037 0.023 0.000 0.611 135 A CB -0.694 18.315 19.000 0.015 0.000 0.835 135 A HN 0.511 nan 8.150 nan 0.000 0.443 136 Q N 0.044 119.849 119.800 0.008 0.000 2.050 136 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 136 Q C 1.999 177.999 176.000 0.000 0.000 0.980 136 Q CA 2.401 58.205 55.803 0.002 0.000 0.840 136 Q CB -0.332 28.402 28.738 -0.007 0.000 0.898 136 Q HN 0.493 nan 8.270 nan 0.000 0.424 137 K N 0.004 120.398 120.400 -0.011 0.000 2.107 137 K HA -0.173 4.147 4.320 -0.000 0.000 0.211 137 K C 1.854 178.469 176.600 0.025 0.000 1.049 137 K CA 1.813 58.083 56.287 -0.029 0.000 0.927 137 K CB -0.663 31.791 32.500 -0.078 0.000 0.714 137 K HN 0.387 nan 8.250 nan 0.000 0.452 138 L N 0.202 121.460 121.223 0.058 0.000 2.005 138 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 138 L C 2.639 179.537 176.870 0.047 0.000 1.072 138 L CA 1.771 56.657 54.840 0.078 0.000 0.744 138 L CB -0.533 41.569 42.059 0.072 0.000 0.895 138 L HN 0.313 nan 8.230 nan 0.000 0.433 139 K N 0.235 120.653 120.400 0.029 0.000 2.059 139 K HA -0.269 4.051 4.320 -0.000 0.000 0.212 139 K C 1.657 178.267 176.600 0.017 0.000 1.050 139 K CA 2.223 58.521 56.287 0.019 0.000 0.927 139 K CB -0.092 32.415 32.500 0.012 0.000 0.714 139 K HN 0.218 nan 8.250 nan 0.000 0.447 140 D N 0.336 120.744 120.400 0.013 0.000 2.123 140 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 140 D C 1.618 177.928 176.300 0.017 0.000 0.992 140 D CA 1.583 55.588 54.000 0.008 0.000 0.833 140 D CB -0.048 40.749 40.800 -0.004 0.000 0.954 140 D HN 0.419 nan 8.370 nan 0.000 0.455 141 M N -0.398 119.222 119.600 0.033 0.000 2.494 141 M HA 0.339 4.819 4.480 -0.000 0.000 0.232 141 M C 0.431 176.754 176.300 0.039 0.000 1.137 141 M CA -0.035 55.292 55.300 0.045 0.000 1.012 141 M CB 0.516 33.165 32.600 0.082 0.000 1.567 141 M HN -0.106 nan 8.290 nan 0.000 0.486 142 A N 1.934 124.772 122.820 0.030 0.000 2.091 142 A HA -0.141 4.179 4.320 -0.000 0.000 0.270 142 A C -0.505 177.096 177.584 0.028 0.000 1.368 142 A CA 0.655 52.707 52.037 0.024 0.000 0.745 142 A CB -1.922 17.088 19.000 0.017 0.000 1.173 142 A HN 0.597 nan 8.150 nan 0.000 0.322 143 L N 0.187 121.431 121.223 0.034 0.000 2.482 143 L HA 0.732 5.072 4.340 -0.000 0.000 0.263 143 L C -0.131 176.756 176.870 0.029 0.000 0.957 143 L CA -0.450 54.410 54.840 0.033 0.000 0.836 143 L CB 2.366 44.453 42.059 0.046 0.000 1.324 143 L HN 0.807 nan 8.230 nan 0.000 0.406 144 E N 1.618 121.829 120.200 0.018 0.000 2.356 144 E HA 0.331 4.681 4.350 -0.000 0.000 0.275 144 E C -1.044 175.555 176.600 -0.000 0.000 0.904 144 E CA -0.779 55.624 56.400 0.005 0.000 0.757 144 E CB 2.231 31.930 29.700 -0.003 0.000 1.232 144 E HN 0.532 nan 8.360 nan 0.000 0.442 145 D N 1.037 121.426 120.400 -0.018 0.000 2.718 145 D HA -0.120 4.520 4.640 -0.000 0.000 0.242 145 D C -1.198 175.181 176.300 0.131 0.000 1.123 145 D CA 0.567 54.565 54.000 -0.004 0.000 0.690 145 D CB -0.617 40.147 40.800 -0.060 0.000 1.059 145 D HN 0.300 nan 8.370 nan 0.000 0.429 146 V N 1.895 121.879 119.914 0.117 0.000 2.732 146 V HA 0.278 4.398 4.120 -0.000 0.000 0.310 146 V C 1.577 177.665 176.094 -0.010 0.000 1.053 146 V CA -1.050 61.287 62.300 0.061 0.000 0.957 146 V CB 1.894 33.706 31.823 -0.019 0.000 1.018 146 V HN 0.172 nan 8.190 nan 0.000 0.452 147 L N 3.396 124.513 121.223 -0.177 0.000 1.973 147 L HA 0.053 4.393 4.340 -0.000 0.000 0.208 147 L C 1.100 177.790 176.870 -0.301 0.000 1.073 147 L CA 1.933 56.522 54.840 -0.419 0.000 0.746 147 L CB -0.286 41.538 42.059 -0.392 0.000 0.891 147 L HN 0.747 nan 8.230 nan 0.000 0.433 148 I N -0.169 120.228 120.570 -0.287 0.000 5.992 148 I HA -0.231 3.939 4.170 -0.000 0.000 0.126 148 I C 0.173 176.136 176.117 -0.258 0.000 1.819 148 I CA 0.407 61.493 61.300 -0.356 0.000 2.037 148 I CB -2.222 35.598 38.000 -0.300 0.000 3.421 148 I HN 0.285 nan 8.210 nan 0.000 0.169 149 I N 2.018 122.458 120.570 -0.216 0.000 2.472 149 I HA 0.554 4.724 4.170 -0.000 0.000 0.290 149 I C 1.000 177.056 176.117 -0.101 0.000 1.016 149 I CA 0.433 61.654 61.300 -0.132 0.000 1.348 149 I CB 1.647 39.580 38.000 -0.112 0.000 1.417 149 I HN 0.520 nan 8.210 nan 0.000 0.521 150 T N 2.081 116.608 114.554 -0.045 0.000 2.633 150 T HA 0.537 4.887 4.350 -0.000 0.000 0.262 150 T C 0.746 175.449 174.700 0.005 0.000 0.920 150 T CA -0.044 62.051 62.100 -0.008 0.000 1.062 150 T CB 0.964 69.851 68.868 0.031 0.000 1.390 150 T HN 0.609 nan 8.240 nan 0.000 0.549 151 G N -0.502 108.309 108.800 0.019 0.000 2.486 151 G HA2 0.205 4.165 3.960 -0.000 0.000 0.210 151 G HA3 0.205 4.165 3.960 -0.000 0.000 0.210 151 G C 1.008 175.916 174.900 0.014 0.000 1.168 151 G CA 0.641 45.751 45.100 0.016 0.000 0.820 151 G HN 0.677 nan 8.290 nan 0.000 0.544 152 E N -0.555 119.656 120.200 0.018 0.000 2.789 152 E HA 0.230 4.580 4.350 -0.000 0.000 0.217 152 E C 0.925 177.533 176.600 0.014 0.000 0.970 152 E CA -0.458 55.948 56.400 0.010 0.000 1.201 152 E CB -0.358 29.346 29.700 0.008 0.000 1.069 152 E HN 0.319 nan 8.360 nan 0.000 0.499 153 L N -1.008 120.234 121.223 0.032 0.000 6.991 153 L HA -0.233 4.107 4.340 -0.000 0.000 0.084 153 L C -0.599 176.303 176.870 0.053 0.000 1.353 153 L CA 1.535 56.409 54.840 0.056 0.000 1.687 153 L CB -1.220 40.874 42.059 0.058 0.000 2.662 153 L HN 0.253 nan 8.230 nan 0.000 1.067 154 D N -3.002 117.442 120.400 0.074 0.000 2.625 154 D HA 0.111 4.751 4.640 -0.000 0.000 0.203 154 D C 0.053 176.423 176.300 0.116 0.000 1.230 154 D CA -0.365 53.674 54.000 0.065 0.000 0.784 154 D CB 0.846 41.687 40.800 0.068 0.000 1.936 154 D HN 0.683 nan 8.370 nan 0.000 0.522 155 E N 1.230 121.473 120.200 0.072 0.000 2.448 155 E HA -0.175 4.175 4.350 -0.000 0.000 0.203 155 E C 1.065 177.788 176.600 0.206 0.000 1.046 155 E CA 0.898 57.389 56.400 0.151 0.000 0.871 155 E CB -0.058 29.679 29.700 0.062 0.000 0.790 155 E HN 0.519 nan 8.360 nan 0.000 0.545 156 N N -0.038 118.745 118.700 0.138 0.000 2.182 156 N HA -0.103 4.636 4.740 -0.000 0.000 0.186 156 N C 1.572 177.154 175.510 0.120 0.000 1.036 156 N CA 0.428 53.543 53.050 0.107 0.000 0.850 156 N CB -0.084 38.445 38.487 0.069 0.000 1.010 156 N HN 0.066 nan 8.380 nan 0.000 0.432 157 L N -0.187 121.118 121.223 0.137 0.000 2.376 157 L HA 0.153 4.493 4.340 -0.000 0.000 0.219 157 L C 1.481 178.448 176.870 0.162 0.000 1.133 157 L CA 1.248 56.174 54.840 0.144 0.000 0.816 157 L CB -0.707 41.456 42.059 0.174 0.000 0.933 157 L HN 0.253 nan 8.230 nan 0.000 0.449 158 F N -1.473 118.505 119.950 0.047 0.000 2.335 158 F HA -0.034 4.493 4.527 -0.000 0.000 0.296 158 F C 1.857 177.679 175.800 0.038 0.000 1.091 158 F CA 0.728 58.752 58.000 0.039 0.000 1.399 158 F CB 0.057 39.076 39.000 0.031 0.000 1.067 158 F HN 0.069 nan 8.300 nan 0.000 0.520 159 L N 0.523 121.817 121.223 0.118 0.000 2.201 159 L HA 0.121 4.461 4.340 -0.000 0.000 0.212 159 L C 1.596 178.434 176.870 -0.053 0.000 1.105 159 L CA 1.077 55.934 54.840 0.028 0.000 0.775 159 L CB -1.404 40.709 42.059 0.089 0.000 0.913 159 L HN 0.175 nan 8.230 nan 0.000 0.440 160 A N -2.195 120.610 122.820 -0.024 0.000 2.240 160 A HA 0.568 4.888 4.320 -0.000 0.000 0.292 160 A C 1.450 178.996 177.584 -0.063 0.000 1.121 160 A CA 0.165 52.189 52.037 -0.021 0.000 0.851 160 A CB 0.114 19.127 19.000 0.022 0.000 1.167 160 A HN 0.700 nan 8.150 nan 0.000 0.503 161 A N -1.352 121.449 122.820 -0.031 0.000 3.408 161 A HA -0.247 4.073 4.320 -0.000 0.000 0.269 161 A C 1.828 179.363 177.584 -0.080 0.000 1.124 161 A CA 2.014 54.029 52.037 -0.038 0.000 0.999 161 A CB -1.787 17.198 19.000 -0.025 0.000 1.067 161 A HN 0.818 nan 8.150 nan 0.000 0.815 162 R N -0.562 119.866 120.500 -0.121 0.000 2.056 162 R HA -0.046 4.294 4.340 -0.000 0.000 0.227 162 R C 1.862 178.132 176.300 -0.051 0.000 1.149 162 R CA 1.369 57.386 56.100 -0.139 0.000 0.937 162 R CB -0.430 29.770 30.300 -0.167 0.000 0.835 162 R HN 0.773 nan 8.270 nan 0.000 0.430 163 N N 0.797 119.480 118.700 -0.029 0.000 2.453 163 N HA -0.056 4.684 4.740 -0.000 0.000 0.183 163 N C 0.097 175.623 175.510 0.027 0.000 1.041 163 N CA 0.332 53.384 53.050 0.003 0.000 0.900 163 N CB 0.124 38.612 38.487 0.002 0.000 0.961 163 N HN 0.104 nan 8.380 nan 0.000 0.443 164 L N 1.991 123.222 121.223 0.013 0.000 2.404 164 L HA 0.041 4.381 4.340 -0.000 0.000 0.277 164 L C 1.539 178.422 176.870 0.022 0.000 1.184 164 L CA -0.311 54.540 54.840 0.018 0.000 1.013 164 L CB 0.261 42.320 42.059 0.000 0.000 1.318 164 L HN 0.225 nan 8.230 nan 0.000 0.435 165 H N 2.599 121.670 119.070 0.001 0.000 2.390 165 H HA -0.181 4.375 4.556 -0.000 0.000 0.298 165 H C 0.869 176.205 175.328 0.013 0.000 1.106 165 H CA 1.520 57.569 56.048 0.000 0.000 1.297 165 H CB 0.131 29.881 29.762 -0.019 0.000 1.375 165 H HN 0.359 nan 8.280 nan 0.000 0.509 166 K N 0.945 120.917 120.400 -0.712 0.000 3.216 166 K HA 0.298 4.618 4.320 -0.000 0.000 0.277 166 K C -1.192 175.334 176.600 -0.123 0.000 1.246 166 K CA 0.253 56.182 56.287 -0.597 0.000 1.227 166 K CB 0.038 32.274 32.500 -0.441 0.000 1.487 166 K HN 0.203 nan 8.250 nan 0.000 0.341 167 V N 0.104 120.044 119.914 0.042 0.000 2.848 167 V HA 0.118 4.238 4.120 -0.000 0.000 0.252 167 V C -2.433 173.732 176.094 0.117 0.000 1.760 167 V CA -0.936 61.442 62.300 0.129 0.000 0.901 167 V CB 2.114 33.955 31.823 0.030 0.000 1.324 167 V HN 0.291 nan 8.190 nan 0.000 0.464 168 D N 4.354 124.774 120.400 0.033 0.000 2.402 168 D HA 0.400 5.040 4.640 -0.000 0.000 0.252 168 D C -0.177 176.082 176.300 -0.069 0.000 1.294 168 D CA 0.040 54.031 54.000 -0.015 0.000 0.948 168 D CB 1.870 42.671 40.800 0.002 0.000 1.202 168 D HN 1.058 nan 8.370 nan 0.000 0.561 169 V N 2.552 122.458 119.914 -0.014 0.000 2.359 169 V HA 0.427 4.547 4.120 -0.000 0.000 0.248 169 V C 0.669 176.830 176.094 0.111 0.000 1.091 169 V CA -0.293 62.029 62.300 0.037 0.000 1.103 169 V CB -0.650 31.235 31.823 0.104 0.000 1.176 169 V HN 0.265 nan 8.190 nan 0.000 0.488 170 R N 2.786 123.299 120.500 0.022 0.000 2.705 170 R HA 0.628 4.968 4.340 -0.000 0.000 0.246 170 R C -0.367 175.942 176.300 0.016 0.000 1.142 170 R CA -0.625 55.495 56.100 0.034 0.000 1.114 170 R CB 1.035 31.323 30.300 -0.021 0.000 1.256 170 R HN 0.870 nan 8.270 nan 0.000 0.536 171 D N -0.929 119.478 120.400 0.012 0.000 2.384 171 D HA 0.390 5.030 4.640 -0.000 0.000 0.250 171 D C 0.563 176.861 176.300 -0.004 0.000 1.029 171 D CA -0.205 53.797 54.000 0.003 0.000 0.990 171 D CB 1.570 42.371 40.800 0.001 0.000 1.175 171 D HN 0.434 nan 8.370 nan 0.000 0.532 172 A N 0.735 123.554 122.820 -0.001 0.000 1.842 172 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 172 A C 2.156 179.744 177.584 0.006 0.000 1.206 172 A CA 3.332 55.369 52.037 -0.000 0.000 0.630 172 A CB -1.944 17.061 19.000 0.008 0.000 0.839 172 A HN 0.815 nan 8.150 nan 0.000 0.447 173 T N -2.181 112.382 114.554 0.015 0.000 2.778 173 T HA -0.039 4.311 4.350 -0.000 0.000 0.269 173 T C 1.558 176.280 174.700 0.037 0.000 1.050 173 T CA 1.667 63.783 62.100 0.028 0.000 1.137 173 T CB -1.033 67.850 68.868 0.026 0.000 0.860 173 T HN 0.739 nan 8.240 nan 0.000 0.468 174 G N 1.028 109.843 108.800 0.026 0.000 3.186 174 G HA2 0.259 4.219 3.960 -0.000 0.000 0.214 174 G HA3 0.259 4.219 3.960 -0.000 0.000 0.214 174 G C 0.364 175.280 174.900 0.026 0.000 1.222 174 G CA -0.516 44.604 45.100 0.034 0.000 0.921 174 G HN 0.734 nan 8.290 nan 0.000 0.504 175 I N 0.118 120.700 120.570 0.020 0.000 2.752 175 I HA 0.094 4.264 4.170 -0.000 0.000 0.287 175 I C -0.734 175.389 176.117 0.010 0.000 1.188 175 I CA -0.052 61.242 61.300 -0.011 0.000 1.427 175 I CB 0.893 38.877 38.000 -0.026 0.000 1.365 175 I HN -0.047 nan 8.210 nan 0.000 0.585 176 D N 8.246 128.613 120.400 -0.056 0.000 2.593 176 D HA 0.344 4.984 4.640 -0.000 0.000 0.251 176 D C -2.236 173.950 176.300 -0.189 0.000 1.140 176 D CA -1.988 51.948 54.000 -0.107 0.000 0.855 176 D CB 2.467 43.199 40.800 -0.113 0.000 1.267 176 D HN 0.185 nan 8.370 nan 0.000 0.532 177 P HA -0.166 nan 4.420 nan 0.000 0.210 177 P C 1.593 178.767 177.300 -0.210 0.000 1.189 177 P CA 0.665 63.643 63.100 -0.203 0.000 0.920 177 P CB 0.291 31.920 31.700 -0.118 0.000 0.782 178 V N -0.451 119.255 119.914 -0.345 0.000 2.332 178 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 178 V C 2.108 178.165 176.094 -0.062 0.000 1.055 178 V CA 2.597 64.790 62.300 -0.178 0.000 1.038 178 V CB -1.294 30.416 31.823 -0.188 0.000 0.651 178 V HN 0.072 nan 8.190 nan 0.000 0.450 179 S N 0.027 115.676 115.700 -0.085 0.000 2.399 179 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 179 S C 1.748 176.361 174.600 0.023 0.000 1.022 179 S CA 1.771 60.009 58.200 0.064 0.000 0.983 179 S CB -0.360 62.816 63.200 -0.040 0.000 0.803 179 S HN 0.604 nan 8.310 nan 0.000 0.480 180 L N 0.411 121.594 121.223 -0.066 0.000 2.141 180 L HA -0.011 4.329 4.340 -0.000 0.000 0.209 180 L C 2.110 178.980 176.870 -0.001 0.000 1.094 180 L CA 0.980 55.780 54.840 -0.067 0.000 0.763 180 L CB -0.355 41.648 42.059 -0.094 0.000 0.908 180 L HN 0.299 nan 8.230 nan 0.000 0.437 181 I N -0.636 119.948 120.570 0.023 0.000 2.500 181 I HA -0.094 4.076 4.170 -0.000 0.000 0.252 181 I C 1.681 177.847 176.117 0.081 0.000 1.142 181 I CA 0.165 61.492 61.300 0.045 0.000 1.451 181 I CB 0.047 38.080 38.000 0.054 0.000 1.093 181 I HN 0.155 nan 8.210 nan 0.000 0.430 182 A N -0.087 122.824 122.820 0.152 0.000 2.275 182 A HA 0.490 4.810 4.320 -0.000 0.000 0.282 182 A C -0.296 177.501 177.584 0.354 0.000 1.275 182 A CA -0.355 51.793 52.037 0.185 0.000 0.842 182 A CB -0.057 19.043 19.000 0.168 0.000 1.280 182 A HN 0.181 nan 8.150 nan 0.000 0.508 183 F N -1.782 118.154 119.950 -0.024 0.000 2.115 183 F HA -0.186 4.341 4.527 -0.000 0.000 0.485 183 F C 0.817 176.595 175.800 -0.037 0.000 1.249 183 F CA 0.742 58.720 58.000 -0.037 0.000 1.558 183 F CB -0.952 38.018 39.000 -0.049 0.000 2.494 183 F HN 0.787 nan 8.300 nan 0.000 0.725 184 D N 1.737 122.199 120.400 0.104 0.000 2.137 184 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 184 D C 0.888 177.222 176.300 0.056 0.000 0.993 184 D CA 1.767 55.798 54.000 0.053 0.000 0.846 184 D CB 0.093 40.909 40.800 0.027 0.000 0.990 184 D HN 0.436 nan 8.370 nan 0.000 0.448 185 K N -0.635 119.799 120.400 0.056 0.000 2.395 185 K HA 0.565 4.885 4.320 -0.000 0.000 0.245 185 K C -1.101 175.497 176.600 -0.003 0.000 1.017 185 K CA -0.769 55.530 56.287 0.021 0.000 0.852 185 K CB 3.379 35.882 32.500 0.006 0.000 1.311 185 K HN -0.106 nan 8.250 nan 0.000 0.452 186 V N 1.568 121.459 119.914 -0.039 0.000 2.876 186 V HA 0.304 4.424 4.120 -0.000 0.000 0.312 186 V C 0.043 176.077 176.094 -0.099 0.000 1.085 186 V CA -0.476 61.769 62.300 -0.092 0.000 0.945 186 V CB 1.946 33.713 31.823 -0.094 0.000 1.017 186 V HN 0.619 nan 8.190 nan 0.000 0.428 187 V N 4.899 124.717 119.914 -0.161 0.000 2.597 187 V HA 0.377 4.497 4.120 -0.000 0.000 0.220 187 V C 0.879 176.900 176.094 -0.122 0.000 1.134 187 V CA 0.808 63.001 62.300 -0.178 0.000 1.159 187 V CB -0.345 31.248 31.823 -0.383 0.000 0.788 187 V HN 1.120 nan 8.190 nan 0.000 0.502 188 M N 1.052 120.564 119.600 -0.146 0.000 4.047 188 M HA -0.142 4.338 4.480 -0.000 0.000 0.157 188 M C 0.045 176.320 176.300 -0.042 0.000 1.532 188 M CA 0.505 55.761 55.300 -0.075 0.000 1.097 188 M CB -0.576 32.009 32.600 -0.026 0.000 1.346 188 M HN 0.763 nan 8.290 nan 0.000 0.190 189 T N 2.703 117.245 114.554 -0.020 0.000 2.788 189 T HA 0.768 5.118 4.350 -0.000 0.000 0.280 189 T C 1.220 175.924 174.700 0.006 0.000 0.984 189 T CA -0.190 61.917 62.100 0.012 0.000 0.972 189 T CB 1.363 70.253 68.868 0.037 0.000 1.039 189 T HN 1.135 nan 8.240 nan 0.000 0.530 190 A N 0.772 123.597 122.820 0.008 0.000 1.865 190 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 190 A C 2.116 179.700 177.584 0.000 0.000 1.191 190 A CA 1.857 53.891 52.037 -0.005 0.000 0.623 190 A CB -1.154 17.844 19.000 -0.004 0.000 0.826 190 A HN 0.942 nan 8.150 nan 0.000 0.444 191 D N -0.081 120.325 120.400 0.010 0.000 2.117 191 D HA -0.052 4.588 4.640 -0.000 0.000 0.198 191 D C 2.303 178.613 176.300 0.017 0.000 0.982 191 D CA 1.386 55.394 54.000 0.013 0.000 0.828 191 D CB -0.401 40.408 40.800 0.016 0.000 0.967 191 D HN 0.426 nan 8.370 nan 0.000 0.464 192 A N 1.094 123.925 122.820 0.017 0.000 1.873 192 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 192 A C 2.612 180.217 177.584 0.035 0.000 1.193 192 A CA 1.713 53.762 52.037 0.019 0.000 0.629 192 A CB -0.943 18.061 19.000 0.007 0.000 0.826 192 A HN 0.145 nan 8.150 nan 0.000 0.447 193 V N 0.317 120.256 119.914 0.042 0.000 2.287 193 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 193 V C 2.376 178.517 176.094 0.079 0.000 1.053 193 V CA 2.381 64.731 62.300 0.085 0.000 1.027 193 V CB -0.799 31.038 31.823 0.022 0.000 0.646 193 V HN 0.547 nan 8.190 nan 0.000 0.447 194 K N -0.398 120.023 120.400 0.035 0.000 2.281 194 K HA -0.217 4.103 4.320 -0.000 0.000 0.203 194 K C 2.211 178.834 176.600 0.038 0.000 1.046 194 K CA 1.373 57.678 56.287 0.031 0.000 0.938 194 K CB -0.148 32.360 32.500 0.012 0.000 0.737 194 K HN 0.595 nan 8.250 nan 0.000 0.458 195 Q N 0.049 119.872 119.800 0.038 0.000 2.089 195 Q HA -0.031 4.309 4.340 -0.000 0.000 0.195 195 Q C 1.820 177.841 176.000 0.037 0.000 0.963 195 Q CA 0.802 56.624 55.803 0.031 0.000 0.834 195 Q CB 0.291 29.043 28.738 0.024 0.000 0.906 195 Q HN 0.061 nan 8.270 nan 0.000 0.452 196 V N 1.372 121.315 119.914 0.047 0.000 3.383 196 V HA -0.151 3.969 4.120 -0.000 0.000 0.272 196 V C 1.667 177.792 176.094 0.052 0.000 1.181 196 V CA 1.162 63.483 62.300 0.035 0.000 1.171 196 V CB -0.587 31.256 31.823 0.033 0.000 0.800 196 V HN 0.257 nan 8.190 nan 0.000 0.515 197 E N 1.965 122.212 120.200 0.079 0.000 2.028 197 E HA -0.222 4.128 4.350 -0.000 0.000 0.190 197 E C 2.200 178.829 176.600 0.050 0.000 0.984 197 E CA 1.719 58.174 56.400 0.092 0.000 0.800 197 E CB -0.059 29.689 29.700 0.081 0.000 0.758 197 E HN 0.840 nan 8.360 nan 0.000 0.448 198 E N -0.302 119.919 120.200 0.035 0.000 2.170 198 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 198 E C 2.033 178.643 176.600 0.018 0.000 0.981 198 E CA 0.810 57.225 56.400 0.025 0.000 0.830 198 E CB -0.467 29.247 29.700 0.023 0.000 0.775 198 E HN 0.264 nan 8.360 nan 0.000 0.470 199 M N 0.313 119.922 119.600 0.016 0.000 2.426 199 M HA -0.015 4.465 4.480 -0.000 0.000 0.261 199 M C -0.514 175.784 176.300 -0.004 0.000 1.068 199 M CA 0.921 56.228 55.300 0.012 0.000 1.066 199 M CB 0.228 32.833 32.600 0.008 0.000 1.399 199 M HN 0.090 nan 8.290 nan 0.000 0.449 200 L N 0.540 121.753 121.223 -0.017 0.000 2.365 200 L HA 0.681 5.021 4.340 -0.000 0.000 0.273 200 L C 0.419 177.281 176.870 -0.013 0.000 1.000 200 L CA 0.034 54.851 54.840 -0.039 0.000 0.819 200 L CB 0.626 42.635 42.059 -0.083 0.000 1.284 200 L HN 0.341 nan 8.230 nan 0.000 0.418 201 A N 0.000 122.814 122.820 -0.010 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.038 52.037 0.002 0.000 0.836 201 A CB 0.000 19.002 19.000 0.004 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486