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 2z4l_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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.651 32.600 0.085 0.000 1.302 2 E N 3.319 123.515 120.200 -0.006 0.000 2.241 2 E HA 0.622 4.972 4.350 -0.000 0.000 0.263 2 E C -2.095 174.474 176.600 -0.053 0.000 0.882 2 E CA -0.355 56.027 56.400 -0.029 0.000 0.769 2 E CB 1.685 31.374 29.700 -0.019 0.000 1.185 2 E HN 0.721 nan 8.360 nan 0.000 0.415 3 L N 4.736 125.905 121.223 -0.090 0.000 2.305 3 L HA 0.461 4.801 4.340 -0.000 0.000 0.284 3 L C -0.436 176.381 176.870 -0.088 0.000 1.013 3 L CA -0.894 53.876 54.840 -0.117 0.000 0.819 3 L CB 1.644 43.572 42.059 -0.219 0.000 1.227 3 L HN 0.370 nan 8.230 nan 0.000 0.417 4 V N 5.452 125.326 119.914 -0.067 0.000 2.740 4 V HA -0.018 4.102 4.120 -0.000 0.000 0.303 4 V C 1.294 177.355 176.094 -0.054 0.000 1.054 4 V CA -0.080 62.190 62.300 -0.050 0.000 1.106 4 V CB 1.370 33.171 31.823 -0.036 0.000 0.957 4 V HN 0.608 nan 8.190 nan 0.000 0.486 5 L N 4.774 125.972 121.223 -0.042 0.000 2.737 5 L HA 0.151 4.491 4.340 -0.000 0.000 0.236 5 L C 1.422 178.279 176.870 -0.023 0.000 1.219 5 L CA 0.416 55.235 54.840 -0.036 0.000 1.021 5 L CB -0.721 41.320 42.059 -0.030 0.000 1.291 5 L HN 0.879 nan 8.230 nan 0.000 0.470 6 K N 0.783 121.169 120.400 -0.023 0.000 1.795 6 K HA -0.352 3.968 4.320 -0.000 0.000 0.138 6 K C 1.094 177.689 176.600 -0.009 0.000 1.027 6 K CA 2.435 58.715 56.287 -0.013 0.000 0.303 6 K CB -1.263 31.235 32.500 -0.003 0.000 0.699 6 K HN 0.563 nan 8.250 nan 0.000 0.789 7 D N 0.368 120.766 120.400 -0.003 0.000 2.108 7 D HA -0.101 4.539 4.640 -0.000 0.000 0.190 7 D C 1.815 178.110 176.300 -0.008 0.000 0.995 7 D CA 2.687 56.684 54.000 -0.004 0.000 0.834 7 D CB -0.864 39.935 40.800 -0.001 0.000 0.967 7 D HN 0.625 nan 8.370 nan 0.000 0.446 8 A N -0.567 122.248 122.820 -0.008 0.000 1.958 8 A HA -0.285 4.035 4.320 -0.000 0.000 0.221 8 A C 1.395 178.972 177.584 -0.012 0.000 1.178 8 A CA 2.382 54.413 52.037 -0.010 0.000 0.642 8 A CB -0.916 18.077 19.000 -0.011 0.000 0.816 8 A HN 0.293 nan 8.150 nan 0.000 0.453 9 Q N -2.123 117.668 119.800 -0.014 0.000 2.493 9 Q HA -0.129 4.211 4.340 -0.000 0.000 0.278 9 Q C 0.555 176.545 176.000 -0.016 0.000 1.216 9 Q CA 0.866 56.660 55.803 -0.015 0.000 0.875 9 Q CB -2.096 26.634 28.738 -0.012 0.000 1.262 9 Q HN 0.552 nan 8.270 nan 0.000 0.468 10 S N -1.229 114.460 115.700 -0.019 0.000 2.568 10 S HA 0.635 5.105 4.470 -0.000 0.000 0.232 10 S C 0.581 175.166 174.600 -0.025 0.000 0.975 10 S CA 0.195 58.383 58.200 -0.019 0.000 0.949 10 S CB 0.625 63.815 63.200 -0.018 0.000 0.829 10 S HN 1.028 nan 8.310 nan 0.000 0.479 11 A N 1.129 123.931 122.820 -0.030 0.000 6.641 11 A HA -0.126 4.194 4.320 -0.000 0.000 0.244 11 A C 0.463 178.017 177.584 -0.051 0.000 2.164 11 A CA 0.474 52.488 52.037 -0.039 0.000 0.704 11 A CB -1.130 17.852 19.000 -0.031 0.000 0.982 11 A HN 0.327 nan 8.150 nan 0.000 0.376 12 L N -1.775 119.409 121.223 -0.064 0.000 2.688 12 L HA 0.244 4.584 4.340 -0.000 0.000 0.216 12 L C 1.079 177.910 176.870 -0.065 0.000 1.036 12 L CA 2.118 56.909 54.840 -0.081 0.000 0.906 12 L CB -0.994 40.981 42.059 -0.140 0.000 1.501 12 L HN 1.624 nan 8.230 nan 0.000 0.489 13 T N 1.078 115.597 114.554 -0.058 0.000 3.245 13 T HA -0.056 4.294 4.350 -0.000 0.000 0.434 13 T C -0.071 174.616 174.700 -0.021 0.000 0.770 13 T CA 0.660 62.742 62.100 -0.030 0.000 2.278 13 T CB -1.814 67.044 68.868 -0.017 0.000 1.692 13 T HN 0.229 nan 8.240 nan 0.000 0.677 14 V N -1.658 118.244 119.914 -0.019 0.000 3.285 14 V HA 0.947 5.066 4.120 -0.000 0.000 0.302 14 V C 0.831 177.002 176.094 0.129 0.000 1.247 14 V CA -0.697 61.631 62.300 0.047 0.000 1.035 14 V CB 1.823 33.620 31.823 -0.043 0.000 1.223 14 V HN 0.606 nan 8.190 nan 0.000 0.475 15 S N -0.803 115.041 115.700 0.240 0.000 2.523 15 S HA 0.223 4.693 4.470 -0.000 0.000 0.275 15 S C 0.664 175.378 174.600 0.190 0.000 1.281 15 S CA -0.058 58.242 58.200 0.168 0.000 1.050 15 S CB 0.658 63.923 63.200 0.108 0.000 0.937 15 S HN 0.930 nan 8.310 nan 0.000 0.492 16 E N 2.584 122.847 120.200 0.104 0.000 2.481 16 E HA -0.016 4.334 4.350 -0.000 0.000 0.195 16 E C 0.638 177.265 176.600 0.045 0.000 1.047 16 E CA 0.549 57.001 56.400 0.088 0.000 0.867 16 E CB 0.107 29.841 29.700 0.057 0.000 0.858 16 E HN 0.777 nan 8.360 nan 0.000 0.513 17 T N -0.718 113.846 114.554 0.016 0.000 3.081 17 T HA -0.048 4.302 4.350 -0.000 0.000 0.255 17 T C 1.680 176.329 174.700 -0.085 0.000 1.113 17 T CA 1.212 63.298 62.100 -0.024 0.000 1.082 17 T CB 0.259 69.113 68.868 -0.024 0.000 0.939 17 T HN 0.281 nan 8.240 nan 0.000 0.506 18 T N -1.173 113.294 114.554 -0.146 0.000 3.056 18 T HA 0.236 4.586 4.350 -0.000 0.000 0.243 18 T C 1.090 175.493 174.700 -0.496 0.000 0.995 18 T CA -0.162 61.706 62.100 -0.388 0.000 1.091 18 T CB -0.326 68.166 68.868 -0.626 0.000 0.990 18 T HN 0.250 nan 8.240 nan 0.000 0.464 19 F N 1.534 121.478 119.950 -0.011 0.000 2.639 19 F HA 0.638 5.165 4.527 -0.000 0.000 0.302 19 F C 1.896 177.693 175.800 -0.004 0.000 1.097 19 F CA -0.548 57.446 58.000 -0.010 0.000 1.294 19 F CB 0.733 39.725 39.000 -0.014 0.000 1.027 19 F HN 0.423 nan 8.300 nan 0.000 0.550 20 G N -0.631 108.233 108.800 0.107 0.000 3.146 20 G HA2 0.082 4.042 3.960 -0.000 0.000 0.238 20 G HA3 0.082 4.042 3.960 -0.000 0.000 0.238 20 G C 0.560 175.486 174.900 0.044 0.000 1.022 20 G CA -0.353 44.793 45.100 0.076 0.000 0.880 20 G HN 0.033 nan 8.290 nan 0.000 0.533 21 R N 1.889 122.401 120.500 0.019 0.000 2.802 21 R HA 0.128 4.468 4.340 -0.000 0.000 0.264 21 R C -0.228 176.101 176.300 0.049 0.000 0.996 21 R CA 0.479 56.588 56.100 0.015 0.000 1.123 21 R CB 0.061 30.353 30.300 -0.014 0.000 0.996 21 R HN 0.370 nan 8.270 nan 0.000 0.444 22 D N 1.291 121.723 120.400 0.054 0.000 2.332 22 D HA 0.190 4.830 4.640 -0.000 0.000 0.252 22 D C -0.719 175.673 176.300 0.153 0.000 1.050 22 D CA -0.576 53.478 54.000 0.091 0.000 0.970 22 D CB 0.296 41.134 40.800 0.064 0.000 1.141 22 D HN 0.339 nan 8.370 nan 0.000 0.485 23 F N 0.796 120.742 119.950 -0.006 0.000 2.467 23 F HA 0.206 4.733 4.527 -0.000 0.000 0.362 23 F C 0.525 176.323 175.800 -0.003 0.000 1.090 23 F CA -0.573 57.424 58.000 -0.005 0.000 1.202 23 F CB 0.338 39.337 39.000 -0.001 0.000 1.113 23 F HN 0.498 nan 8.300 nan 0.000 0.541 24 N N 4.538 122.963 118.700 -0.459 0.000 2.818 24 N HA 0.050 4.790 4.740 -0.000 0.000 0.301 24 N C 1.071 176.226 175.510 -0.592 0.000 1.821 24 N CA -0.081 52.743 53.050 -0.376 0.000 0.930 24 N CB 0.120 38.488 38.487 -0.198 0.000 1.263 24 N HN 0.871 nan 8.380 nan 0.000 0.487 25 E N 1.214 120.868 120.200 -0.909 0.000 2.170 25 E HA -0.364 3.986 4.350 -0.000 0.000 0.229 25 E C 1.765 178.200 176.600 -0.274 0.000 1.074 25 E CA 2.500 58.486 56.400 -0.688 0.000 0.930 25 E CB -0.089 29.446 29.700 -0.276 0.000 0.806 25 E HN 0.653 nan 8.360 nan 0.000 0.478 26 A N 0.429 123.144 122.820 -0.174 0.000 1.915 26 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 26 A C 2.108 179.683 177.584 -0.015 0.000 1.198 26 A CA 1.934 53.933 52.037 -0.064 0.000 0.647 26 A CB -0.944 18.019 19.000 -0.063 0.000 0.825 26 A HN 0.408 nan 8.150 nan 0.000 0.456 27 L N 0.364 121.536 121.223 -0.086 0.000 1.924 27 L HA -0.195 4.145 4.340 -0.000 0.000 0.222 27 L C 2.666 179.517 176.870 -0.033 0.000 1.081 27 L CA 2.896 57.700 54.840 -0.060 0.000 0.780 27 L CB -0.973 41.028 42.059 -0.097 0.000 0.891 27 L HN 0.497 nan 8.230 nan 0.000 0.434 28 V N -2.013 117.854 119.914 -0.077 0.000 2.278 28 V HA -0.407 3.713 4.120 -0.000 0.000 0.251 28 V C 2.553 178.659 176.094 0.020 0.000 1.062 28 V CA 2.425 64.711 62.300 -0.024 0.000 1.038 28 V CB -1.904 29.903 31.823 -0.027 0.000 0.646 28 V HN 0.840 nan 8.190 nan 0.000 0.447 29 H N 0.588 119.629 119.070 -0.050 0.000 2.466 29 H HA -0.248 4.308 4.556 -0.000 0.000 0.297 29 H C 2.297 177.628 175.328 0.006 0.000 1.113 29 H CA 2.580 58.621 56.048 -0.012 0.000 1.273 29 H CB -0.119 29.627 29.762 -0.026 0.000 1.371 29 H HN 0.730 nan 8.280 nan 0.000 0.528 30 Q N -0.597 119.167 119.800 -0.061 0.000 2.107 30 Q HA -0.043 4.297 4.340 -0.000 0.000 0.195 30 Q C 2.321 178.295 176.000 -0.044 0.000 0.964 30 Q CA 1.188 56.944 55.803 -0.078 0.000 0.833 30 Q CB 0.154 28.897 28.738 0.008 0.000 0.910 30 Q HN 0.408 nan 8.270 nan 0.000 0.465 31 V N 1.598 121.519 119.914 0.012 0.000 2.392 31 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 31 V C 2.534 178.677 176.094 0.080 0.000 1.059 31 V CA 1.706 64.049 62.300 0.072 0.000 1.051 31 V CB -0.846 31.048 31.823 0.117 0.000 0.658 31 V HN 0.543 nan 8.190 nan 0.000 0.455 32 V N -1.771 118.163 119.914 0.032 0.000 2.332 32 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 32 V C 2.211 178.326 176.094 0.035 0.000 1.055 32 V CA 2.128 64.452 62.300 0.040 0.000 1.038 32 V CB -0.993 30.835 31.823 0.009 0.000 0.651 32 V HN 0.299 nan 8.190 nan 0.000 0.450 33 V N 1.059 120.938 119.914 -0.059 0.000 2.358 33 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 33 V C 3.157 179.248 176.094 -0.004 0.000 1.047 33 V CA 2.057 64.316 62.300 -0.068 0.000 1.035 33 V CB -1.269 30.462 31.823 -0.154 0.000 0.658 33 V HN 0.676 nan 8.190 nan 0.000 0.452 34 A N -0.998 121.832 122.820 0.016 0.000 1.892 34 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 34 A C 2.156 179.763 177.584 0.039 0.000 1.188 34 A CA 2.405 54.458 52.037 0.026 0.000 0.631 34 A CB -0.821 18.204 19.000 0.041 0.000 0.822 34 A HN 0.624 nan 8.150 nan 0.000 0.447 35 Y N -0.162 120.128 120.300 -0.016 0.000 2.337 35 Y HA 0.103 4.653 4.550 -0.000 0.000 0.293 35 Y C 2.683 178.575 175.900 -0.014 0.000 1.123 35 Y CA 0.702 58.798 58.100 -0.007 0.000 1.201 35 Y CB -0.254 38.219 38.460 0.021 0.000 1.011 35 Y HN 0.341 nan 8.280 nan 0.000 0.545 36 A N 0.619 123.509 122.820 0.118 0.000 1.883 36 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 36 A C 1.745 179.312 177.584 -0.028 0.000 1.186 36 A CA 1.352 53.416 52.037 0.045 0.000 0.624 36 A CB -1.338 17.668 19.000 0.009 0.000 0.822 36 A HN 0.404 nan 8.150 nan 0.000 0.444 37 A N -3.310 119.485 122.820 -0.041 0.000 2.275 37 A HA 0.504 4.824 4.320 -0.000 0.000 0.282 37 A C 1.874 179.404 177.584 -0.089 0.000 1.275 37 A CA 0.405 52.407 52.037 -0.059 0.000 0.842 37 A CB -0.620 18.376 19.000 -0.008 0.000 1.280 37 A HN 2.022 nan 8.150 nan 0.000 0.508 38 G N -2.045 106.722 108.800 -0.056 0.000 2.435 38 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.245 38 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.245 38 G C 1.248 176.077 174.900 -0.119 0.000 1.073 38 G CA 1.391 46.435 45.100 -0.094 0.000 0.638 38 G HN 1.983 nan 8.290 nan 0.000 0.521 39 A N 0.266 123.002 122.820 -0.140 0.000 2.251 39 A HA 0.461 4.781 4.320 -0.000 0.000 0.209 39 A C 1.419 178.959 177.584 -0.074 0.000 1.187 39 A CA 0.583 52.549 52.037 -0.119 0.000 0.823 39 A CB -0.020 18.911 19.000 -0.115 0.000 0.846 39 A HN 0.323 nan 8.150 nan 0.000 0.486 40 R N 0.847 121.304 120.500 -0.071 0.000 2.438 40 R HA 0.168 4.508 4.340 -0.000 0.000 0.287 40 R C -0.300 176.005 176.300 0.008 0.000 1.077 40 R CA 0.093 56.149 56.100 -0.072 0.000 1.034 40 R CB 0.471 30.651 30.300 -0.200 0.000 0.993 40 R HN 0.546 nan 8.270 nan 0.000 0.459 41 Q N 1.603 121.407 119.800 0.007 0.000 2.368 41 Q HA 0.249 4.589 4.340 -0.000 0.000 0.263 41 Q C 0.832 176.867 176.000 0.058 0.000 1.009 41 Q CA -0.372 55.448 55.803 0.028 0.000 0.818 41 Q CB 1.431 30.174 28.738 0.008 0.000 1.239 41 Q HN 0.826 nan 8.270 nan 0.000 0.464 42 G N 2.398 111.246 108.800 0.079 0.000 2.988 42 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.204 42 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.204 42 G C 0.062 174.995 174.900 0.055 0.000 1.378 42 G CA 1.068 46.217 45.100 0.082 0.000 0.781 42 G HN 1.246 nan 8.290 nan 0.000 0.738 43 T N -1.655 112.918 114.554 0.031 0.000 1.523 43 T HA -0.108 4.242 4.350 -0.000 0.000 0.647 43 T C -0.119 174.597 174.700 0.027 0.000 0.953 43 T CA 1.169 63.282 62.100 0.023 0.000 3.437 43 T CB -0.971 67.908 68.868 0.018 0.000 1.965 43 T HN 0.776 nan 8.240 nan 0.000 0.376 44 R N 1.945 122.459 120.500 0.024 0.000 2.740 44 R HA 0.857 5.197 4.340 -0.000 0.000 0.273 44 R C 0.713 177.025 176.300 0.019 0.000 0.998 44 R CA -0.298 55.817 56.100 0.025 0.000 0.900 44 R CB 1.790 32.110 30.300 0.033 0.000 1.223 44 R HN 0.721 nan 8.270 nan 0.000 0.466 45 A N 1.133 123.965 122.820 0.019 0.000 3.802 45 A HA 0.287 4.607 4.320 -0.000 0.000 0.184 45 A C -0.725 176.869 177.584 0.017 0.000 1.893 45 A CA 0.415 52.461 52.037 0.015 0.000 1.357 45 A CB -0.218 18.789 19.000 0.013 0.000 1.178 45 A HN 0.566 nan 8.150 nan 0.000 0.371 46 Q N -0.734 119.076 119.800 0.017 0.000 3.050 46 Q HA -0.101 4.239 4.340 -0.000 0.000 0.074 46 Q C -1.295 174.712 176.000 0.011 0.000 1.613 46 Q CA 0.976 56.790 55.803 0.018 0.000 0.348 46 Q CB -1.013 27.743 28.738 0.031 0.000 0.599 46 Q HN 0.701 nan 8.270 nan 0.000 0.321 47 K N 1.677 122.079 120.400 0.003 0.000 2.535 47 K HA 0.391 4.711 4.320 -0.000 0.000 0.253 47 K C 0.499 177.088 176.600 -0.018 0.000 0.953 47 K CA -0.324 55.959 56.287 -0.006 0.000 0.863 47 K CB 1.554 34.049 32.500 -0.008 0.000 1.111 47 K HN 0.728 nan 8.250 nan 0.000 0.431 48 T N -0.577 113.965 114.554 -0.021 0.000 2.724 48 T HA -0.026 4.324 4.350 -0.000 0.000 0.324 48 T C 1.244 175.912 174.700 -0.053 0.000 1.071 48 T CA -0.237 61.838 62.100 -0.041 0.000 1.061 48 T CB 0.559 69.407 68.868 -0.034 0.000 0.990 48 T HN 0.757 nan 8.240 nan 0.000 0.543 49 R N 0.488 120.942 120.500 -0.076 0.000 2.397 49 R HA 0.107 4.447 4.340 -0.000 0.000 0.213 49 R C 1.718 177.971 176.300 -0.077 0.000 1.102 49 R CA 0.969 57.017 56.100 -0.086 0.000 1.040 49 R CB -0.695 29.537 30.300 -0.113 0.000 0.844 49 R HN 0.636 nan 8.270 nan 0.000 0.478 50 A N 1.552 124.337 122.820 -0.059 0.000 1.984 50 A HA 0.046 4.366 4.320 -0.000 0.000 0.203 50 A C 1.737 179.298 177.584 -0.038 0.000 1.292 50 A CA 0.067 52.075 52.037 -0.049 0.000 0.782 50 A CB 0.144 19.120 19.000 -0.039 0.000 0.924 50 A HN 0.383 nan 8.150 nan 0.000 0.475 51 E N 0.586 120.768 120.200 -0.031 0.000 2.150 51 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 51 E C 0.213 176.799 176.600 -0.023 0.000 0.985 51 E CA 0.589 56.976 56.400 -0.022 0.000 0.814 51 E CB -0.461 29.230 29.700 -0.015 0.000 0.752 51 E HN 0.345 nan 8.360 nan 0.000 0.466 52 V N 2.710 122.606 119.914 -0.029 0.000 3.061 52 V HA -0.067 4.053 4.120 -0.000 0.000 0.306 52 V C 0.853 176.930 176.094 -0.029 0.000 1.118 52 V CA 0.633 62.916 62.300 -0.027 0.000 1.231 52 V CB 0.657 32.459 31.823 -0.034 0.000 0.956 52 V HN 0.321 nan 8.190 nan 0.000 0.499 53 T N 1.413 115.953 114.554 -0.022 0.000 2.856 53 T HA 0.735 5.085 4.350 -0.000 0.000 0.292 53 T C 0.176 174.861 174.700 -0.026 0.000 0.980 53 T CA 0.269 62.356 62.100 -0.021 0.000 1.091 53 T CB 1.410 70.270 68.868 -0.013 0.000 0.936 53 T HN 1.417 nan 8.240 nan 0.000 0.503 54 G N 1.028 109.810 108.800 -0.030 0.000 2.441 54 G HA2 0.477 4.437 3.960 -0.000 0.000 0.225 54 G HA3 0.477 4.437 3.960 -0.000 0.000 0.225 54 G C -1.025 173.852 174.900 -0.038 0.000 1.200 54 G CA -0.149 44.929 45.100 -0.036 0.000 0.947 54 G HN 1.338 nan 8.290 nan 0.000 0.484 55 S N -1.265 114.405 115.700 -0.050 0.000 2.540 55 S HA 0.568 5.038 4.470 -0.000 0.000 0.275 55 S C 1.208 175.771 174.600 -0.063 0.000 1.123 55 S CA 0.856 59.030 58.200 -0.044 0.000 0.907 55 S CB 1.279 64.462 63.200 -0.029 0.000 1.081 55 S HN 1.964 nan 8.310 nan 0.000 0.476 56 G N 2.522 111.291 108.800 -0.052 0.000 2.479 56 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.220 56 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.220 56 G C 0.607 175.473 174.900 -0.056 0.000 1.115 56 G CA 0.478 45.543 45.100 -0.060 0.000 0.757 56 G HN 0.776 nan 8.290 nan 0.000 0.560 57 K N 0.730 121.108 120.400 -0.035 0.000 2.472 57 K HA 0.098 4.418 4.320 -0.000 0.000 0.280 57 K C -0.525 176.046 176.600 -0.048 0.000 1.028 57 K CA 0.090 56.369 56.287 -0.013 0.000 1.045 57 K CB 0.256 32.757 32.500 0.001 0.000 0.902 57 K HN -0.048 nan 8.250 nan 0.000 0.478 58 K N 5.491 125.878 120.400 -0.021 0.000 2.182 58 K HA 0.261 4.581 4.320 -0.000 0.000 0.262 58 K C -2.120 174.496 176.600 0.027 0.000 0.957 58 K CA -2.168 54.049 56.287 -0.116 0.000 0.842 58 K CB 1.276 33.582 32.500 -0.324 0.000 1.099 58 K HN 0.322 nan 8.250 nan 0.000 0.438 59 P HA -0.106 nan 4.420 nan 0.000 0.231 59 P C 0.080 177.507 177.300 0.213 0.000 1.158 59 P CA 0.269 63.432 63.100 0.104 0.000 0.763 59 P CB 0.080 31.854 31.700 0.123 0.000 0.805 60 W N -0.073 121.242 121.300 0.025 0.000 1.494 60 W HA -0.468 4.192 4.660 -0.000 0.000 0.270 60 W C 1.774 178.311 176.519 0.031 0.000 0.894 60 W CA 0.853 58.211 57.345 0.021 0.000 0.899 60 W CB -0.537 28.922 29.460 -0.002 0.000 0.884 60 W HN -0.097 nan 8.180 nan 0.000 0.572 61 R N -1.117 119.582 120.500 0.331 0.000 3.621 61 R HA -0.306 4.034 4.340 -0.000 0.000 0.410 61 R C 1.153 177.415 176.300 -0.063 0.000 0.541 61 R CA 2.273 58.423 56.100 0.084 0.000 1.518 61 R CB -1.939 28.436 30.300 0.125 0.000 2.022 61 R HN 0.721 nan 8.270 nan 0.000 0.356 62 Q N 0.084 119.888 119.800 0.007 0.000 2.286 62 Q HA -0.290 4.050 4.340 -0.000 0.000 0.417 62 Q C -0.804 175.171 176.000 -0.041 0.000 0.587 62 Q CA 2.869 58.522 55.803 -0.250 0.000 0.976 62 Q CB -0.737 27.391 28.738 -1.017 0.000 2.322 62 Q HN 0.490 nan 8.270 nan 0.000 0.927 63 K N 0.153 120.475 120.400 -0.129 0.000 2.237 63 K HA 0.380 4.700 4.320 -0.000 0.000 0.270 63 K C 0.711 177.293 176.600 -0.030 0.000 1.015 63 K CA 0.417 56.673 56.287 -0.052 0.000 0.949 63 K CB 0.877 33.333 32.500 -0.073 0.000 0.976 63 K HN 0.746 nan 8.250 nan 0.000 0.472 64 G N 0.853 109.650 108.800 -0.004 0.000 2.611 64 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.208 64 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.208 64 G C 0.383 175.295 174.900 0.020 0.000 1.201 64 G CA 0.108 45.209 45.100 0.002 0.000 0.739 64 G HN 0.653 nan 8.290 nan 0.000 0.528 65 T N 1.235 115.812 114.554 0.038 0.000 2.899 65 T HA 0.506 4.856 4.350 -0.000 0.000 0.295 65 T C 1.822 176.555 174.700 0.055 0.000 1.033 65 T CA 0.878 63.009 62.100 0.052 0.000 1.084 65 T CB 1.044 69.959 68.868 0.079 0.000 0.979 65 T HN 1.195 nan 8.240 nan 0.000 0.532 66 G N 3.366 112.193 108.800 0.046 0.000 2.443 66 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.219 66 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.219 66 G C 0.777 175.707 174.900 0.049 0.000 1.131 66 G CA 0.589 45.712 45.100 0.040 0.000 0.775 66 G HN 0.907 nan 8.290 nan 0.000 0.547 67 R N 0.376 120.914 120.500 0.063 0.000 2.944 67 R HA 0.514 4.854 4.340 -0.000 0.000 0.279 67 R C -0.094 176.266 176.300 0.101 0.000 1.048 67 R CA 0.358 56.499 56.100 0.069 0.000 1.196 67 R CB 0.190 30.541 30.300 0.085 0.000 1.134 67 R HN 0.086 nan 8.270 nan 0.000 0.525 68 A N 1.172 124.053 122.820 0.101 0.000 2.324 68 A HA 0.581 4.901 4.320 -0.000 0.000 0.330 68 A C -0.036 177.668 177.584 0.201 0.000 1.165 68 A CA -0.890 51.225 52.037 0.131 0.000 0.813 68 A CB 0.718 19.768 19.000 0.082 0.000 1.197 68 A HN 0.753 nan 8.150 nan 0.000 0.484 69 R N 0.860 121.510 120.500 0.251 0.000 3.420 69 R HA -0.291 4.049 4.340 -0.000 0.000 0.609 69 R C 0.628 176.954 176.300 0.042 0.000 0.241 69 R CA 2.162 58.433 56.100 0.284 0.000 1.874 69 R CB -2.068 28.325 30.300 0.156 0.000 0.810 69 R HN 2.512 nan 8.270 nan 0.000 0.638 70 S N -2.057 113.505 115.700 -0.229 0.000 2.918 70 S HA 0.083 4.553 4.470 -0.000 0.000 0.837 70 S C 0.265 174.071 174.600 -1.324 0.000 0.719 70 S CA 1.308 59.204 58.200 -0.506 0.000 1.551 70 S CB -1.123 62.024 63.200 -0.087 0.000 1.093 70 S HN 1.339 nan 8.310 nan 0.000 0.622 71 G N 1.469 109.642 108.800 -1.045 0.000 3.274 71 G HA2 0.563 4.523 3.960 -0.000 0.000 0.250 71 G HA3 0.563 4.523 3.960 -0.000 0.000 0.250 71 G C 0.046 174.537 174.900 -0.681 0.000 1.024 71 G CA 0.645 45.166 45.100 -0.966 0.000 0.840 71 G HN 2.069 nan 8.290 nan 0.000 0.522 72 S N -0.800 114.443 115.700 -0.762 0.000 2.669 72 S HA 0.108 4.578 4.470 -0.000 0.000 0.304 72 S C -0.359 173.779 174.600 -0.770 0.000 1.021 72 S CA -0.644 57.203 58.200 -0.588 0.000 0.854 72 S CB 0.427 63.379 63.200 -0.412 0.000 1.048 72 S HN 0.308 nan 8.310 nan 0.000 0.452 73 I N 3.594 123.852 120.570 -0.521 0.000 3.551 73 I HA 0.237 4.407 4.170 -0.000 0.000 0.307 73 I C 0.802 176.732 176.117 -0.312 0.000 1.215 73 I CA 0.592 61.623 61.300 -0.448 0.000 1.195 73 I CB -0.419 37.483 38.000 -0.164 0.000 0.998 73 I HN 0.598 nan 8.210 nan 0.000 0.510 74 K N -0.358 119.826 120.400 -0.360 0.000 2.469 74 K HA 0.217 4.537 4.320 -0.000 0.000 0.204 74 K C 0.528 176.995 176.600 -0.221 0.000 1.047 74 K CA -0.159 56.002 56.287 -0.211 0.000 1.072 74 K CB 0.806 33.205 32.500 -0.168 0.000 0.863 74 K HN 0.043 nan 8.250 nan 0.000 0.530 75 S N 2.916 118.390 115.700 -0.377 0.000 2.555 75 S HA 0.040 4.510 4.470 -0.000 0.000 0.293 75 S C -1.731 172.866 174.600 -0.005 0.000 1.248 75 S CA -1.071 56.970 58.200 -0.265 0.000 1.096 75 S CB 0.613 63.504 63.200 -0.515 0.000 0.881 75 S HN 0.051 nan 8.310 nan 0.000 0.498 76 P HA -0.173 nan 4.420 nan 0.000 0.218 76 P C 0.872 178.209 177.300 0.063 0.000 1.147 76 P CA 1.253 64.346 63.100 -0.011 0.000 0.827 76 P CB -0.005 31.648 31.700 -0.079 0.000 0.778 77 I N -3.930 116.726 120.570 0.143 0.000 2.233 77 I HA -0.111 4.059 4.170 -0.000 0.000 0.243 77 I C 1.786 178.028 176.117 0.209 0.000 1.093 77 I CA 0.414 61.815 61.300 0.168 0.000 1.380 77 I CB -0.902 37.230 38.000 0.219 0.000 1.067 77 I HN -0.038 nan 8.210 nan 0.000 0.413 78 W N 2.746 124.009 121.300 -0.062 0.000 2.388 78 W HA -0.137 4.523 4.660 -0.000 0.000 0.349 78 W C 2.096 178.589 176.519 -0.044 0.000 1.254 78 W CA 0.029 57.340 57.345 -0.055 0.000 1.380 78 W CB 0.307 29.728 29.460 -0.065 0.000 1.224 78 W HN 0.200 nan 8.180 nan 0.000 0.613 79 R N 1.126 121.674 120.500 0.082 0.000 2.177 79 R HA -0.154 4.186 4.340 -0.000 0.000 0.221 79 R C 0.969 177.311 176.300 0.069 0.000 1.110 79 R CA 2.054 58.175 56.100 0.035 0.000 0.875 79 R CB -0.880 29.417 30.300 -0.005 0.000 0.810 79 R HN 0.420 nan 8.270 nan 0.000 0.437 80 S N -0.398 115.350 115.700 0.081 0.000 2.592 80 S HA 0.490 4.960 4.470 -0.000 0.000 0.271 80 S C 0.259 174.895 174.600 0.060 0.000 1.326 80 S CA -0.483 57.752 58.200 0.058 0.000 1.024 80 S CB 1.249 64.477 63.200 0.047 0.000 0.921 80 S HN 0.893 nan 8.310 nan 0.000 0.527 81 G N 0.289 109.106 108.800 0.029 0.000 2.825 81 G HA2 0.373 4.333 3.960 -0.000 0.000 0.684 81 G HA3 0.373 4.333 3.960 -0.000 0.000 0.684 81 G C 0.284 175.189 174.900 0.009 0.000 1.528 81 G CA -0.282 44.824 45.100 0.010 0.000 0.963 81 G HN 2.069 nan 8.290 nan 0.000 0.577 82 G N -1.585 107.204 108.800 -0.017 0.000 1.884 82 G HA2 0.484 4.444 3.960 -0.000 0.000 0.053 82 G HA3 0.484 4.444 3.960 -0.000 0.000 0.053 82 G C 0.487 175.357 174.900 -0.051 0.000 0.780 82 G CA 1.401 46.482 45.100 -0.032 0.000 1.118 82 G HN 2.594 nan 8.290 nan 0.000 0.344 83 V N 1.283 121.170 119.914 -0.045 0.000 4.923 83 V HA -0.234 3.886 4.120 -0.000 0.000 0.378 83 V C 1.748 177.772 176.094 -0.118 0.000 0.678 83 V CA 1.847 64.118 62.300 -0.049 0.000 1.503 83 V CB -2.468 29.342 31.823 -0.020 0.000 1.812 83 V HN 1.416 nan 8.190 nan 0.000 0.469 84 T N 2.835 117.266 114.554 -0.205 0.000 2.544 84 T HA -0.166 4.184 4.350 -0.000 0.000 0.264 84 T C 0.533 174.873 174.700 -0.599 0.000 1.096 84 T CA 2.646 64.445 62.100 -0.501 0.000 1.181 84 T CB -0.204 68.219 68.868 -0.742 0.000 0.864 84 T HN 0.592 nan 8.240 nan 0.000 0.415 85 F N 1.498 121.449 119.950 0.001 0.000 2.434 85 F HA 0.618 5.145 4.527 -0.000 0.000 0.316 85 F C 0.587 176.386 175.800 -0.001 0.000 1.222 85 F CA -1.557 56.442 58.000 -0.001 0.000 1.207 85 F CB -0.466 38.534 39.000 0.000 0.000 1.466 85 F HN 0.092 nan 8.300 nan 0.000 0.545 86 A N 1.667 124.537 122.820 0.084 0.000 2.504 86 A HA 0.335 4.655 4.320 -0.000 0.000 0.280 86 A C 1.113 178.740 177.584 0.072 0.000 1.125 86 A CA 0.290 52.362 52.037 0.058 0.000 0.873 86 A CB -0.993 18.019 19.000 0.021 0.000 0.997 86 A HN 0.729 nan 8.150 nan 0.000 0.542 87 A N 4.106 126.973 122.820 0.077 0.000 2.577 87 A HA 0.416 4.736 4.320 -0.000 0.000 0.233 87 A C 0.868 178.475 177.584 0.039 0.000 1.076 87 A CA 0.483 52.556 52.037 0.060 0.000 0.767 87 A CB 0.147 19.181 19.000 0.056 0.000 1.017 87 A HN 0.850 nan 8.150 nan 0.000 0.511 88 R N 0.050 120.565 120.500 0.026 0.000 2.855 88 R HA 0.444 4.784 4.340 -0.000 0.000 0.266 88 R C -3.033 173.271 176.300 0.006 0.000 1.034 88 R CA -2.271 53.838 56.100 0.015 0.000 0.944 88 R CB 0.222 30.527 30.300 0.009 0.000 1.219 88 R HN 0.403 nan 8.270 nan 0.000 0.474 89 P HA -0.036 nan 4.420 nan 0.000 0.255 89 P C -0.395 176.890 177.300 -0.025 0.000 1.173 89 P CA 0.749 63.850 63.100 0.001 0.000 0.780 89 P CB 0.342 32.041 31.700 -0.001 0.000 0.758 90 Q N 1.929 121.705 119.800 -0.039 0.000 2.298 90 Q HA 0.504 4.844 4.340 -0.000 0.000 0.181 90 Q C -0.401 175.495 176.000 -0.173 0.000 1.004 90 Q CA -0.510 55.204 55.803 -0.148 0.000 1.050 90 Q CB 0.790 29.360 28.738 -0.280 0.000 1.254 90 Q HN 0.296 nan 8.270 nan 0.000 0.531 91 D N -0.538 119.658 120.400 -0.340 0.000 2.452 91 D HA 0.188 4.828 4.640 -0.000 0.000 0.226 91 D C -1.576 174.546 176.300 -0.297 0.000 1.366 91 D CA -0.340 53.536 54.000 -0.207 0.000 0.986 91 D CB 0.327 41.063 40.800 -0.106 0.000 1.420 91 D HN 0.470 nan 8.370 nan 0.000 0.583 92 H N 1.172 120.222 119.070 -0.034 0.000 2.595 92 H HA 0.428 4.984 4.556 -0.000 0.000 0.264 92 H C -0.260 175.041 175.328 -0.046 0.000 1.503 92 H CA -0.454 55.572 56.048 -0.036 0.000 1.142 92 H CB 0.327 30.069 29.762 -0.033 0.000 1.554 92 H HN 0.016 nan 8.280 nan 0.000 0.501 93 S N 1.932 117.644 115.700 0.021 0.000 2.543 93 S HA 0.138 4.608 4.470 -0.000 0.000 0.299 93 S C 0.292 174.880 174.600 -0.020 0.000 1.125 93 S CA -0.789 57.404 58.200 -0.010 0.000 1.098 93 S CB 0.271 63.452 63.200 -0.031 0.000 1.063 93 S HN 0.516 nan 8.310 nan 0.000 0.493 94 Q N 1.950 121.742 119.800 -0.013 0.000 2.584 94 Q HA 0.202 4.542 4.340 -0.000 0.000 0.218 94 Q C 1.372 177.356 176.000 -0.027 0.000 1.079 94 Q CA -0.297 55.497 55.803 -0.016 0.000 1.008 94 Q CB 0.724 29.458 28.738 -0.007 0.000 1.267 94 Q HN 0.416 nan 8.270 nan 0.000 0.586 95 K N 0.007 120.393 120.400 -0.023 0.000 2.054 95 K HA 0.008 4.328 4.320 -0.000 0.000 0.207 95 K C -0.342 176.241 176.600 -0.029 0.000 1.031 95 K CA 0.667 56.938 56.287 -0.028 0.000 0.952 95 K CB 0.145 32.633 32.500 -0.020 0.000 0.775 95 K HN 0.443 nan 8.250 nan 0.000 0.447 96 V N 3.398 123.305 119.914 -0.012 0.000 3.814 96 V HA -0.226 3.894 4.120 -0.000 0.000 0.480 96 V C -0.370 175.725 176.094 0.002 0.000 0.682 96 V CA 0.366 62.668 62.300 0.003 0.000 1.959 96 V CB -1.418 30.411 31.823 0.009 0.000 2.372 96 V HN 0.616 nan 8.190 nan 0.000 0.501 97 N N 5.365 124.075 118.700 0.017 0.000 2.207 97 N HA 0.029 4.769 4.740 -0.000 0.000 0.223 97 N C 1.219 176.763 175.510 0.056 0.000 1.339 97 N CA 0.274 53.337 53.050 0.022 0.000 0.889 97 N CB 0.708 39.208 38.487 0.022 0.000 1.128 97 N HN 0.856 nan 8.380 nan 0.000 0.456 98 K N 0.729 121.163 120.400 0.058 0.000 2.001 98 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 98 K C 1.349 178.024 176.600 0.125 0.000 1.048 98 K CA 1.104 57.455 56.287 0.106 0.000 0.932 98 K CB -0.103 32.438 32.500 0.069 0.000 0.715 98 K HN 0.355 nan 8.250 nan 0.000 0.437 99 K N 0.273 120.713 120.400 0.066 0.000 2.097 99 K HA -0.079 4.240 4.320 -0.000 0.000 0.206 99 K C 2.153 178.776 176.600 0.038 0.000 1.049 99 K CA 1.845 58.156 56.287 0.039 0.000 0.933 99 K CB -0.131 32.381 32.500 0.019 0.000 0.717 99 K HN 0.293 nan 8.250 nan 0.000 0.442 100 M N -0.640 118.995 119.600 0.058 0.000 2.492 100 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 100 M C 1.805 178.163 176.300 0.096 0.000 1.090 100 M CA 0.980 56.312 55.300 0.053 0.000 1.110 100 M CB -0.043 32.585 32.600 0.048 0.000 1.407 100 M HN 0.137 nan 8.290 nan 0.000 0.470 101 Y N 1.175 121.468 120.300 -0.013 0.000 2.314 101 Y HA -0.015 4.535 4.550 -0.000 0.000 0.294 101 Y C 2.296 178.183 175.900 -0.021 0.000 1.119 101 Y CA 1.232 59.327 58.100 -0.009 0.000 1.179 101 Y CB -0.012 38.450 38.460 0.003 0.000 1.025 101 Y HN -0.003 nan 8.280 nan 0.000 0.541 102 R N 0.214 120.648 120.500 -0.109 0.000 2.075 102 R HA -0.079 4.261 4.340 -0.000 0.000 0.230 102 R C 2.624 178.810 176.300 -0.189 0.000 1.140 102 R CA 1.308 57.284 56.100 -0.206 0.000 0.928 102 R CB -1.772 28.474 30.300 -0.091 0.000 0.834 102 R HN 0.485 nan 8.270 nan 0.000 0.429 103 G N 1.314 110.050 108.800 -0.106 0.000 2.513 103 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 103 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 103 G C 1.674 176.512 174.900 -0.104 0.000 1.160 103 G CA 1.840 46.885 45.100 -0.092 0.000 0.767 103 G HN 0.480 nan 8.290 nan 0.000 0.571 104 A N 0.659 123.421 122.820 -0.097 0.000 1.869 104 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 104 A C 1.979 179.493 177.584 -0.117 0.000 1.203 104 A CA 1.253 53.240 52.037 -0.085 0.000 0.638 104 A CB -0.626 18.351 19.000 -0.038 0.000 0.831 104 A HN 0.375 nan 8.150 nan 0.000 0.450 105 L N -0.659 120.428 121.223 -0.228 0.000 2.912 105 L HA 0.043 4.383 4.340 -0.000 0.000 0.246 105 L C 1.242 177.984 176.870 -0.213 0.000 1.371 105 L CA 0.310 55.006 54.840 -0.241 0.000 1.196 105 L CB -0.297 41.524 42.059 -0.396 0.000 1.596 105 L HN 0.453 nan 8.230 nan 0.000 0.429 106 K N -1.405 118.907 120.400 -0.147 0.000 2.868 106 K HA 0.015 4.335 4.320 -0.000 0.000 0.197 106 K C 1.889 178.458 176.600 -0.051 0.000 1.543 106 K CA 0.754 56.947 56.287 -0.155 0.000 1.212 106 K CB 0.278 32.683 32.500 -0.158 0.000 1.840 106 K HN 0.205 nan 8.250 nan 0.000 0.571 107 S N 1.371 117.075 115.700 0.008 0.000 2.522 107 S HA 0.031 4.501 4.470 -0.000 0.000 0.227 107 S C 1.748 176.518 174.600 0.284 0.000 0.986 107 S CA 0.288 58.573 58.200 0.141 0.000 0.929 107 S CB 0.109 63.366 63.200 0.095 0.000 0.769 107 S HN 0.215 nan 8.310 nan 0.000 0.529 108 I N 0.181 120.846 120.570 0.159 0.000 3.035 108 I HA 0.236 4.406 4.170 -0.000 0.000 0.271 108 I C 1.685 177.845 176.117 0.072 0.000 1.190 108 I CA 0.492 61.897 61.300 0.176 0.000 1.472 108 I CB -0.080 37.980 38.000 0.100 0.000 1.116 108 I HN 0.380 nan 8.210 nan 0.000 0.443 109 L N -0.119 121.119 121.223 0.026 0.000 2.200 109 L HA 0.070 4.410 4.340 -0.000 0.000 0.200 109 L C 2.519 179.429 176.870 0.067 0.000 1.072 109 L CA 1.570 56.425 54.840 0.024 0.000 0.787 109 L CB -0.631 41.405 42.059 -0.038 0.000 0.957 109 L HN 0.025 nan 8.230 nan 0.000 0.459 110 S N -0.682 115.048 115.700 0.050 0.000 2.400 110 S HA -0.194 4.276 4.470 -0.000 0.000 0.232 110 S C 1.974 176.606 174.600 0.053 0.000 1.025 110 S CA 1.190 59.439 58.200 0.082 0.000 0.993 110 S CB -0.330 62.904 63.200 0.056 0.000 0.808 110 S HN 0.462 nan 8.310 nan 0.000 0.478 111 E N 1.145 121.361 120.200 0.027 0.000 2.153 111 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 111 E C 1.972 178.541 176.600 -0.051 0.000 0.988 111 E CA 0.778 57.139 56.400 -0.064 0.000 0.811 111 E CB -0.417 29.168 29.700 -0.192 0.000 0.746 111 E HN 0.541 nan 8.360 nan 0.000 0.466 112 L N -0.253 120.965 121.223 -0.008 0.000 2.131 112 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 112 L C 2.415 179.289 176.870 0.006 0.000 1.092 112 L CA 0.593 55.433 54.840 -0.001 0.000 0.759 112 L CB -0.235 41.838 42.059 0.023 0.000 0.903 112 L HN 0.023 nan 8.230 nan 0.000 0.435 113 V N -0.407 119.525 119.914 0.030 0.000 2.346 113 V HA -0.194 3.926 4.120 -0.000 0.000 0.244 113 V C 2.541 178.637 176.094 0.004 0.000 1.037 113 V CA 1.482 63.797 62.300 0.027 0.000 1.029 113 V CB -0.489 31.374 31.823 0.067 0.000 0.663 113 V HN 0.400 nan 8.190 nan 0.000 0.454 114 R N -0.099 120.399 120.500 -0.002 0.000 2.081 114 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 114 R C 2.048 178.328 176.300 -0.033 0.000 1.131 114 R CA 1.286 57.375 56.100 -0.018 0.000 0.960 114 R CB -0.279 30.004 30.300 -0.028 0.000 0.856 114 R HN 0.520 nan 8.270 nan 0.000 0.436 115 Q N 1.335 121.107 119.800 -0.047 0.000 2.329 115 Q HA -0.031 4.309 4.340 -0.000 0.000 0.208 115 Q C -0.983 174.998 176.000 -0.032 0.000 0.934 115 Q CA 0.088 55.861 55.803 -0.050 0.000 0.951 115 Q CB -0.096 28.599 28.738 -0.072 0.000 1.017 115 Q HN 0.408 nan 8.270 nan 0.000 0.490 116 D N -0.356 120.030 120.400 -0.023 0.000 2.980 116 D HA -0.240 4.400 4.640 -0.000 0.000 0.218 116 D C -0.231 176.059 176.300 -0.018 0.000 1.225 116 D CA 0.612 54.601 54.000 -0.018 0.000 0.804 116 D CB -0.737 40.053 40.800 -0.017 0.000 0.906 116 D HN 0.289 nan 8.370 nan 0.000 0.396 117 R N 0.191 120.681 120.500 -0.017 0.000 2.566 117 R HA 0.331 4.671 4.340 -0.000 0.000 0.388 117 R C -0.176 176.112 176.300 -0.020 0.000 0.989 117 R CA -0.586 55.504 56.100 -0.015 0.000 1.164 117 R CB 0.880 31.173 30.300 -0.012 0.000 1.459 117 R HN 0.379 nan 8.270 nan 0.000 0.553 118 L N 2.311 123.521 121.223 -0.022 0.000 2.324 118 L HA 0.447 4.787 4.340 -0.000 0.000 0.274 118 L C -0.807 176.038 176.870 -0.043 0.000 1.012 118 L CA -0.665 54.156 54.840 -0.032 0.000 0.859 118 L CB 1.154 43.202 42.059 -0.019 0.000 1.224 118 L HN 0.059 nan 8.230 nan 0.000 0.429 119 I N 5.652 126.193 120.570 -0.048 0.000 2.257 119 I HA 0.106 4.276 4.170 -0.000 0.000 0.290 119 I C 0.299 176.391 176.117 -0.041 0.000 1.137 119 I CA -0.126 61.151 61.300 -0.038 0.000 1.255 119 I CB 0.986 38.970 38.000 -0.027 0.000 1.485 119 I HN 0.158 nan 8.210 nan 0.000 0.534 120 V N 8.372 128.257 119.914 -0.049 0.000 2.455 120 V HA 0.447 4.567 4.120 -0.000 0.000 0.273 120 V C 0.084 176.164 176.094 -0.022 0.000 1.045 120 V CA -0.106 62.164 62.300 -0.050 0.000 0.976 120 V CB 1.343 33.114 31.823 -0.088 0.000 0.993 120 V HN 0.426 nan 8.190 nan 0.000 0.475 121 V N 3.622 123.541 119.914 0.008 0.000 3.001 121 V HA 0.748 4.868 4.120 -0.000 0.000 0.314 121 V C -0.312 175.800 176.094 0.030 0.000 1.099 121 V CA -0.959 61.359 62.300 0.031 0.000 0.989 121 V CB 2.003 33.875 31.823 0.081 0.000 1.040 121 V HN 0.883 nan 8.190 nan 0.000 0.434 122 E N 1.951 122.163 120.200 0.019 0.000 2.053 122 E HA 0.450 4.800 4.350 -0.000 0.000 0.297 122 E C -0.440 176.176 176.600 0.027 0.000 1.173 122 E CA -0.087 56.321 56.400 0.013 0.000 1.219 122 E CB -0.992 28.708 29.700 0.001 0.000 1.103 122 E HN 0.720 nan 8.360 nan 0.000 0.476 123 K N 0.087 120.518 120.400 0.051 0.000 8.802 123 K HA -0.097 4.223 4.320 -0.000 0.000 0.670 123 K C -1.047 175.639 176.600 0.143 0.000 2.556 123 K CA -0.010 56.322 56.287 0.075 0.000 1.923 123 K CB -0.590 31.931 32.500 0.034 0.000 2.053 123 K HN 0.373 nan 8.250 nan 0.000 0.368 124 F N 1.113 121.054 119.950 -0.015 0.000 2.615 124 F HA 0.692 5.219 4.527 -0.000 0.000 0.312 124 F C -0.801 174.995 175.800 -0.006 0.000 1.119 124 F CA 0.207 58.200 58.000 -0.013 0.000 0.979 124 F CB 2.313 41.301 39.000 -0.019 0.000 1.266 124 F HN 0.534 nan 8.300 nan 0.000 0.444 125 S N 3.300 118.885 115.700 -0.192 0.000 2.645 125 S HA 0.706 5.176 4.470 -0.000 0.000 0.268 125 S C -2.403 172.104 174.600 -0.156 0.000 1.110 125 S CA -0.420 57.763 58.200 -0.028 0.000 0.823 125 S CB 1.054 64.257 63.200 0.006 0.000 1.091 125 S HN 0.930 nan 8.310 nan 0.000 0.466 126 V N 1.774 121.666 119.914 -0.036 0.000 3.113 126 V HA 0.632 4.752 4.120 -0.000 0.000 0.316 126 V C 0.310 176.390 176.094 -0.023 0.000 1.125 126 V CA -0.393 61.880 62.300 -0.045 0.000 1.026 126 V CB 1.926 33.753 31.823 0.007 0.000 1.080 126 V HN 1.031 nan 8.190 nan 0.000 0.444 127 E N 1.948 122.133 120.200 -0.025 0.000 2.024 127 E HA 0.248 4.598 4.350 -0.000 0.000 0.190 127 E C 0.458 177.057 176.600 -0.002 0.000 0.974 127 E CA 1.244 57.634 56.400 -0.016 0.000 0.810 127 E CB -0.185 29.503 29.700 -0.020 0.000 0.775 127 E HN 0.736 nan 8.360 nan 0.000 0.453 128 A N 1.337 124.157 122.820 0.000 0.000 2.423 128 A HA 0.541 4.861 4.320 -0.000 0.000 0.304 128 A C -2.579 175.011 177.584 0.010 0.000 1.104 128 A CA -1.803 50.237 52.037 0.006 0.000 0.757 128 A CB 1.153 20.154 19.000 0.002 0.000 1.313 128 A HN -0.153 nan 8.150 nan 0.000 0.423 129 P HA 0.111 nan 4.420 nan 0.000 0.254 129 P C -1.002 176.298 177.300 -0.000 0.000 1.467 129 P CA 0.767 63.870 63.100 0.007 0.000 1.281 129 P CB -0.139 31.562 31.700 0.001 0.000 1.754 130 K N 1.287 121.690 120.400 0.005 0.000 2.601 130 K HA 0.184 4.504 4.320 -0.000 0.000 0.249 130 K C 0.707 177.314 176.600 0.011 0.000 0.966 130 K CA -0.289 56.000 56.287 0.004 0.000 0.827 130 K CB 1.493 33.995 32.500 0.004 0.000 1.178 130 K HN 0.135 nan 8.250 nan 0.000 0.437 131 T N -1.128 113.431 114.554 0.008 0.000 3.427 131 T HA -0.015 4.335 4.350 -0.000 0.000 0.256 131 T C 1.138 175.852 174.700 0.023 0.000 1.172 131 T CA 0.782 62.892 62.100 0.018 0.000 1.018 131 T CB 0.081 68.957 68.868 0.012 0.000 0.981 131 T HN 0.525 nan 8.240 nan 0.000 0.555 132 K N 0.574 120.985 120.400 0.018 0.000 2.273 132 K HA 0.254 4.574 4.320 -0.000 0.000 0.206 132 K C 2.042 178.653 176.600 0.018 0.000 1.072 132 K CA 0.052 56.349 56.287 0.017 0.000 0.953 132 K CB -0.092 32.414 32.500 0.010 0.000 1.043 132 K HN 0.335 nan 8.250 nan 0.000 0.477 133 L N 1.598 122.829 121.223 0.012 0.000 1.990 133 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 133 L C 2.566 179.446 176.870 0.016 0.000 1.072 133 L CA 0.840 55.683 54.840 0.005 0.000 0.755 133 L CB -0.880 41.177 42.059 -0.003 0.000 0.889 133 L HN 0.232 nan 8.230 nan 0.000 0.432 134 L N 0.920 122.166 121.223 0.038 0.000 2.079 134 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 134 L C 2.661 179.578 176.870 0.077 0.000 1.081 134 L CA 1.997 56.885 54.840 0.080 0.000 0.752 134 L CB -0.946 41.175 42.059 0.102 0.000 0.896 134 L HN 0.189 nan 8.230 nan 0.000 0.433 135 A N -1.377 121.476 122.820 0.054 0.000 2.019 135 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 135 A C 2.217 179.826 177.584 0.041 0.000 1.164 135 A CA 1.685 53.751 52.037 0.049 0.000 0.644 135 A CB -0.473 18.549 19.000 0.038 0.000 0.805 135 A HN 0.576 nan 8.150 nan 0.000 0.449 136 Q N -0.055 119.763 119.800 0.031 0.000 2.061 136 Q HA -0.032 4.308 4.340 -0.000 0.000 0.195 136 Q C 1.986 177.997 176.000 0.020 0.000 0.967 136 Q CA 1.862 57.676 55.803 0.018 0.000 0.829 136 Q CB -0.323 28.418 28.738 0.004 0.000 0.900 136 Q HN 0.422 nan 8.270 nan 0.000 0.450 137 K N 0.130 120.539 120.400 0.015 0.000 2.144 137 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 137 K C 1.794 178.434 176.600 0.066 0.000 1.047 137 K CA 1.669 57.957 56.287 0.001 0.000 0.927 137 K CB -0.569 31.916 32.500 -0.025 0.000 0.716 137 K HN 0.317 nan 8.250 nan 0.000 0.454 138 L N 0.283 121.564 121.223 0.097 0.000 1.961 138 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 138 L C 2.562 179.467 176.870 0.058 0.000 1.075 138 L CA 1.867 56.764 54.840 0.096 0.000 0.749 138 L CB -0.812 41.296 42.059 0.081 0.000 0.890 138 L HN 0.260 nan 8.230 nan 0.000 0.433 139 K N 0.329 120.754 120.400 0.043 0.000 2.117 139 K HA -0.313 4.007 4.320 -0.000 0.000 0.215 139 K C 1.669 178.283 176.600 0.024 0.000 1.053 139 K CA 2.550 58.855 56.287 0.030 0.000 0.935 139 K CB -0.242 32.272 32.500 0.023 0.000 0.719 139 K HN 0.293 nan 8.250 nan 0.000 0.460 140 D N 0.338 120.750 120.400 0.020 0.000 2.084 140 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 140 D C 1.789 178.100 176.300 0.019 0.000 0.990 140 D CA 1.662 55.669 54.000 0.012 0.000 0.826 140 D CB -0.190 40.609 40.800 -0.001 0.000 0.971 140 D HN 0.393 nan 8.370 nan 0.000 0.453 141 M N 0.182 119.803 119.600 0.035 0.000 2.691 141 M HA 0.232 4.712 4.480 -0.000 0.000 0.227 141 M C 0.321 176.646 176.300 0.042 0.000 1.120 141 M CA 0.054 55.382 55.300 0.047 0.000 1.034 141 M CB 0.087 32.742 32.600 0.092 0.000 1.675 141 M HN -0.056 nan 8.290 nan 0.000 0.514 142 A N 1.719 124.559 122.820 0.034 0.000 2.091 142 A HA -0.158 4.162 4.320 -0.000 0.000 0.270 142 A C -0.450 177.153 177.584 0.031 0.000 1.368 142 A CA 0.624 52.678 52.037 0.028 0.000 0.745 142 A CB -1.922 17.090 19.000 0.020 0.000 1.173 142 A HN 0.587 nan 8.150 nan 0.000 0.322 143 L N 0.927 122.173 121.223 0.038 0.000 2.404 143 L HA 0.645 4.985 4.340 -0.000 0.000 0.272 143 L C 0.034 176.922 176.870 0.031 0.000 0.980 143 L CA -0.409 54.449 54.840 0.031 0.000 0.836 143 L CB 2.015 44.095 42.059 0.036 0.000 1.238 143 L HN 0.809 nan 8.230 nan 0.000 0.408 144 E N 1.903 122.120 120.200 0.028 0.000 2.314 144 E HA 0.365 4.715 4.350 -0.000 0.000 0.272 144 E C -0.993 175.637 176.600 0.050 0.000 0.884 144 E CA -0.869 55.555 56.400 0.039 0.000 0.753 144 E CB 2.200 31.924 29.700 0.040 0.000 1.213 144 E HN 0.441 nan 8.360 nan 0.000 0.432 145 D N 1.061 121.508 120.400 0.079 0.000 2.956 145 D HA -0.131 4.509 4.640 -0.000 0.000 0.240 145 D C -1.369 175.030 176.300 0.164 0.000 1.141 145 D CA 0.617 54.721 54.000 0.174 0.000 0.820 145 D CB -0.673 40.199 40.800 0.120 0.000 0.988 145 D HN 0.346 nan 8.370 nan 0.000 0.417 146 V N 2.392 122.301 119.914 -0.009 0.000 3.001 146 V HA 0.394 4.514 4.120 -0.000 0.000 0.314 146 V C 1.153 176.829 176.094 -0.697 0.000 1.099 146 V CA -1.100 61.058 62.300 -0.237 0.000 0.989 146 V CB 1.982 33.698 31.823 -0.178 0.000 1.040 146 V HN 0.227 nan 8.190 nan 0.000 0.434 147 L N 2.097 122.904 121.223 -0.693 0.000 2.187 147 L HA 0.363 4.703 4.340 -0.000 0.000 0.197 147 L C 0.929 177.507 176.870 -0.487 0.000 1.090 147 L CA 1.414 55.777 54.840 -0.795 0.000 0.781 147 L CB -0.054 41.691 42.059 -0.524 0.000 0.956 147 L HN 0.750 nan 8.230 nan 0.000 0.463 148 I N 1.098 121.428 120.570 -0.400 0.000 6.251 148 I HA -0.232 3.938 4.170 -0.000 0.000 0.126 148 I C 0.205 176.141 176.117 -0.301 0.000 1.823 148 I CA 0.300 61.343 61.300 -0.430 0.000 2.038 148 I CB -1.846 35.836 38.000 -0.530 0.000 3.460 148 I HN 0.326 nan 8.210 nan 0.000 0.169 149 I N 2.182 122.619 120.570 -0.222 0.000 2.421 149 I HA 0.178 4.348 4.170 -0.000 0.000 0.291 149 I C 1.087 177.137 176.117 -0.110 0.000 1.089 149 I CA 0.482 61.696 61.300 -0.143 0.000 1.354 149 I CB 1.216 39.155 38.000 -0.102 0.000 1.413 149 I HN 0.459 nan 8.210 nan 0.000 0.513 150 T N 4.117 118.621 114.554 -0.082 0.000 2.788 150 T HA 0.344 4.694 4.350 -0.000 0.000 0.287 150 T C 1.184 175.871 174.700 -0.022 0.000 1.007 150 T CA 0.151 62.229 62.100 -0.036 0.000 1.005 150 T CB 1.408 70.272 68.868 -0.007 0.000 1.012 150 T HN 0.797 nan 8.240 nan 0.000 0.530 151 G N 0.343 109.142 108.800 -0.002 0.000 2.539 151 G HA2 0.088 4.048 3.960 -0.000 0.000 0.215 151 G HA3 0.088 4.048 3.960 -0.000 0.000 0.215 151 G C 1.205 176.105 174.900 0.000 0.000 1.141 151 G CA 0.463 45.564 45.100 0.001 0.000 0.806 151 G HN 0.665 nan 8.290 nan 0.000 0.533 152 E N -1.553 118.649 120.200 0.003 0.000 2.576 152 E HA 0.307 4.657 4.350 -0.000 0.000 0.214 152 E C 0.460 177.057 176.600 -0.006 0.000 0.859 152 E CA -0.544 55.856 56.400 0.000 0.000 1.399 152 E CB 0.385 30.090 29.700 0.008 0.000 1.374 152 E HN 0.190 nan 8.360 nan 0.000 0.718 153 L N 1.188 122.411 121.223 0.000 0.000 0.585 153 L HA -0.142 4.198 4.340 -0.000 0.000 0.356 153 L C -2.188 174.696 176.870 0.023 0.000 0.963 153 L CA 0.914 55.752 54.840 -0.003 0.000 1.223 153 L CB 0.086 42.111 42.059 -0.056 0.000 0.011 153 L HN 0.357 nan 8.230 nan 0.000 0.091 154 D N 1.317 121.748 120.400 0.051 0.000 2.795 154 D HA 0.174 4.814 4.640 -0.000 0.000 0.206 154 D C -0.183 176.211 176.300 0.156 0.000 1.278 154 D CA -0.397 53.652 54.000 0.081 0.000 0.839 154 D CB 0.964 41.808 40.800 0.074 0.000 1.700 154 D HN 0.629 nan 8.370 nan 0.000 0.549 155 E N 1.297 121.605 120.200 0.179 0.000 2.510 155 E HA -0.137 4.213 4.350 -0.000 0.000 0.202 155 E C 0.938 177.641 176.600 0.171 0.000 1.072 155 E CA 0.520 57.090 56.400 0.284 0.000 0.883 155 E CB -0.034 29.806 29.700 0.233 0.000 0.818 155 E HN 0.571 nan 8.360 nan 0.000 0.548 156 N N 0.580 119.357 118.700 0.127 0.000 2.220 156 N HA -0.117 4.623 4.740 -0.000 0.000 0.182 156 N C 1.660 177.225 175.510 0.091 0.000 1.023 156 N CA 0.452 53.551 53.050 0.082 0.000 0.856 156 N CB 0.047 38.572 38.487 0.063 0.000 0.997 156 N HN 0.120 nan 8.380 nan 0.000 0.429 157 L N -0.541 120.760 121.223 0.131 0.000 2.307 157 L HA 0.287 4.627 4.340 -0.000 0.000 0.211 157 L C 1.651 178.634 176.870 0.188 0.000 1.099 157 L CA 1.112 56.041 54.840 0.149 0.000 0.816 157 L CB -0.849 41.315 42.059 0.174 0.000 0.952 157 L HN 0.274 nan 8.230 nan 0.000 0.455 158 F N -0.973 119.000 119.950 0.038 0.000 2.206 158 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 158 F C 1.903 177.722 175.800 0.032 0.000 1.090 158 F CA 0.729 58.747 58.000 0.030 0.000 1.323 158 F CB 0.165 39.180 39.000 0.025 0.000 1.028 158 F HN 0.134 nan 8.300 nan 0.000 0.492 159 L N 0.834 121.984 121.223 -0.122 0.000 2.191 159 L HA 0.029 4.369 4.340 -0.000 0.000 0.212 159 L C 1.479 178.262 176.870 -0.145 0.000 1.103 159 L CA 1.103 55.812 54.840 -0.219 0.000 0.769 159 L CB -1.380 40.630 42.059 -0.081 0.000 0.908 159 L HN 0.174 nan 8.230 nan 0.000 0.438 160 A N -2.373 120.419 122.820 -0.047 0.000 2.257 160 A HA 0.577 4.897 4.320 -0.000 0.000 0.289 160 A C 1.400 178.985 177.584 0.002 0.000 1.095 160 A CA 0.129 52.164 52.037 -0.004 0.000 0.836 160 A CB 0.359 19.387 19.000 0.046 0.000 1.111 160 A HN 0.717 nan 8.150 nan 0.000 0.497 161 A N -0.712 122.123 122.820 0.025 0.000 3.413 161 A HA -0.234 4.086 4.320 -0.000 0.000 0.268 161 A C 1.880 179.479 177.584 0.026 0.000 1.128 161 A CA 1.900 53.963 52.037 0.042 0.000 1.062 161 A CB -1.869 17.169 19.000 0.063 0.000 1.121 161 A HN 0.856 nan 8.150 nan 0.000 0.895 162 R N -0.398 120.077 120.500 -0.042 0.000 2.082 162 R HA -0.117 4.223 4.340 -0.000 0.000 0.228 162 R C 1.968 178.266 176.300 -0.003 0.000 1.140 162 R CA 1.606 57.659 56.100 -0.078 0.000 0.920 162 R CB -0.517 29.680 30.300 -0.172 0.000 0.828 162 R HN 0.790 nan 8.270 nan 0.000 0.430 163 N N 0.793 119.490 118.700 -0.004 0.000 2.166 163 N HA -0.080 4.660 4.740 -0.000 0.000 0.186 163 N C 0.316 175.862 175.510 0.060 0.000 1.019 163 N CA 0.316 53.378 53.050 0.021 0.000 0.856 163 N CB -0.018 38.473 38.487 0.008 0.000 0.993 163 N HN 0.095 nan 8.380 nan 0.000 0.426 164 L N 2.167 123.428 121.223 0.063 0.000 2.654 164 L HA -0.105 4.235 4.340 -0.000 0.000 0.271 164 L C 1.712 178.675 176.870 0.154 0.000 1.169 164 L CA -0.201 54.697 54.840 0.095 0.000 0.947 164 L CB 0.312 42.415 42.059 0.074 0.000 1.232 164 L HN 0.258 nan 8.230 nan 0.000 0.486 165 H N 5.086 124.192 119.070 0.060 0.000 2.894 165 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 165 H C 0.497 175.906 175.328 0.135 0.000 1.022 165 H CA 1.547 57.640 56.048 0.074 0.000 1.061 165 H CB 0.305 30.097 29.762 0.050 0.000 1.519 165 H HN 0.272 nan 8.280 nan 0.000 0.783 166 K N 1.061 121.347 120.400 -0.191 0.000 2.079 166 K HA 0.243 4.563 4.320 -0.000 0.000 0.255 166 K C -0.837 175.874 176.600 0.184 0.000 1.114 166 K CA 0.259 56.518 56.287 -0.047 0.000 1.056 166 K CB -0.841 31.628 32.500 -0.052 0.000 1.176 166 K HN 0.294 nan 8.250 nan 0.000 0.353 167 V N 1.913 121.973 119.914 0.242 0.000 2.803 167 V HA 0.074 4.194 4.120 -0.000 0.000 0.244 167 V C -2.296 173.796 176.094 -0.004 0.000 1.813 167 V CA -0.879 61.401 62.300 -0.033 0.000 0.835 167 V CB 1.781 33.596 31.823 -0.014 0.000 1.279 167 V HN 0.608 nan 8.190 nan 0.000 0.496 168 D N 4.800 125.099 120.400 -0.168 0.000 2.575 168 D HA 0.470 5.110 4.640 -0.000 0.000 0.250 168 D C -0.140 176.111 176.300 -0.081 0.000 1.279 168 D CA 0.021 54.012 54.000 -0.015 0.000 0.925 168 D CB 2.150 42.998 40.800 0.081 0.000 1.261 168 D HN 0.955 nan 8.370 nan 0.000 0.567 169 V N 2.622 122.550 119.914 0.023 0.000 2.276 169 V HA 0.503 4.623 4.120 -0.000 0.000 0.249 169 V C 0.559 176.613 176.094 -0.066 0.000 1.160 169 V CA -0.559 61.728 62.300 -0.022 0.000 1.042 169 V CB -0.604 31.259 31.823 0.068 0.000 1.224 169 V HN 0.247 nan 8.190 nan 0.000 0.496 170 R N 2.319 122.759 120.500 -0.099 0.000 2.553 170 R HA 0.531 4.871 4.340 -0.000 0.000 0.263 170 R C -0.139 176.101 176.300 -0.100 0.000 1.066 170 R CA -0.700 55.331 56.100 -0.114 0.000 1.135 170 R CB 0.859 31.114 30.300 -0.074 0.000 1.148 170 R HN 0.764 nan 8.270 nan 0.000 0.558 171 D N -0.273 120.071 120.400 -0.093 0.000 2.383 171 D HA 0.192 4.832 4.640 -0.000 0.000 0.248 171 D C 0.790 177.066 176.300 -0.040 0.000 1.170 171 D CA 0.163 54.125 54.000 -0.063 0.000 0.977 171 D CB 1.146 41.910 40.800 -0.060 0.000 1.120 171 D HN 0.452 nan 8.370 nan 0.000 0.481 172 A N 0.478 123.284 122.820 -0.024 0.000 1.858 172 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 172 A C 2.150 179.733 177.584 -0.000 0.000 1.190 172 A CA 2.752 54.784 52.037 -0.009 0.000 0.617 172 A CB -1.619 17.382 19.000 0.002 0.000 0.827 172 A HN 0.766 nan 8.150 nan 0.000 0.443 173 T N -2.437 112.119 114.554 0.004 0.000 2.867 173 T HA 0.040 4.390 4.350 -0.000 0.000 0.268 173 T C 1.553 176.268 174.700 0.025 0.000 1.057 173 T CA 1.358 63.469 62.100 0.019 0.000 1.136 173 T CB -0.843 68.035 68.868 0.017 0.000 0.874 173 T HN 0.545 nan 8.240 nan 0.000 0.466 174 G N 1.312 110.114 108.800 0.003 0.000 3.318 174 G HA2 0.302 4.262 3.960 -0.000 0.000 0.230 174 G HA3 0.302 4.262 3.960 -0.000 0.000 0.230 174 G C 0.324 175.231 174.900 0.012 0.000 1.317 174 G CA -0.516 44.587 45.100 0.006 0.000 1.197 174 G HN 0.701 nan 8.290 nan 0.000 0.514 175 I N -0.518 120.064 120.570 0.020 0.000 3.060 175 I HA 0.221 4.391 4.170 -0.000 0.000 0.285 175 I C -0.636 175.487 176.117 0.011 0.000 1.190 175 I CA -0.197 61.106 61.300 0.005 0.000 1.363 175 I CB 1.160 39.157 38.000 -0.004 0.000 1.396 175 I HN 0.010 nan 8.210 nan 0.000 0.607 176 D N 5.733 126.107 120.400 -0.044 0.000 2.970 176 D HA 0.311 4.951 4.640 -0.000 0.000 0.230 176 D C -2.399 173.786 176.300 -0.192 0.000 1.276 176 D CA -1.651 52.258 54.000 -0.152 0.000 0.910 176 D CB 2.470 43.177 40.800 -0.156 0.000 1.590 176 D HN 0.103 nan 8.370 nan 0.000 0.551 177 P HA -0.138 nan 4.420 nan 0.000 0.211 177 P C 1.586 178.794 177.300 -0.153 0.000 1.179 177 P CA 0.604 63.608 63.100 -0.161 0.000 0.910 177 P CB 0.340 31.991 31.700 -0.082 0.000 0.785 178 V N -0.567 119.196 119.914 -0.252 0.000 2.568 178 V HA -0.227 3.893 4.120 -0.000 0.000 0.253 178 V C 2.070 178.126 176.094 -0.063 0.000 1.072 178 V CA 2.414 64.642 62.300 -0.120 0.000 1.084 178 V CB -1.136 30.636 31.823 -0.085 0.000 0.676 178 V HN 0.084 nan 8.190 nan 0.000 0.469 179 S N -0.304 115.346 115.700 -0.082 0.000 2.377 179 S HA 0.033 4.503 4.470 -0.000 0.000 0.223 179 S C 1.749 176.411 174.600 0.102 0.000 1.030 179 S CA 1.328 59.564 58.200 0.059 0.000 0.970 179 S CB -0.219 63.027 63.200 0.077 0.000 0.830 179 S HN 0.564 nan 8.310 nan 0.000 0.473 180 L N 1.016 122.251 121.223 0.021 0.000 2.079 180 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 180 L C 2.252 179.149 176.870 0.046 0.000 1.081 180 L CA 1.272 56.126 54.840 0.024 0.000 0.752 180 L CB -0.367 41.686 42.059 -0.010 0.000 0.896 180 L HN 0.337 nan 8.230 nan 0.000 0.433 181 I N -0.750 119.843 120.570 0.038 0.000 3.059 181 I HA 0.003 4.173 4.170 -0.000 0.000 0.270 181 I C 1.571 177.716 176.117 0.047 0.000 1.238 181 I CA -0.043 61.282 61.300 0.043 0.000 1.478 181 I CB 0.118 38.149 38.000 0.051 0.000 1.097 181 I HN 0.132 nan 8.210 nan 0.000 0.455 182 A N 0.154 123.012 122.820 0.064 0.000 2.250 182 A HA 0.451 4.771 4.320 -0.000 0.000 0.283 182 A C 0.085 177.760 177.584 0.150 0.000 1.206 182 A CA -0.302 51.752 52.037 0.029 0.000 0.840 182 A CB -0.116 18.858 19.000 -0.044 0.000 1.220 182 A HN 0.346 nan 8.150 nan 0.000 0.505 183 F N -2.517 117.410 119.950 -0.039 0.000 2.151 183 F HA -0.228 4.299 4.527 -0.000 0.000 0.311 183 F C 0.947 176.722 175.800 -0.041 0.000 0.131 183 F CA 1.387 59.356 58.000 -0.051 0.000 0.892 183 F CB -0.376 38.588 39.000 -0.059 0.000 4.037 183 F HN 0.685 nan 8.300 nan 0.000 0.198 184 D N 0.151 120.673 120.400 0.203 0.000 2.301 184 D HA 0.163 4.802 4.640 -0.000 0.000 0.206 184 D C 0.210 176.548 176.300 0.062 0.000 0.979 184 D CA 1.364 55.418 54.000 0.090 0.000 0.874 184 D CB 0.289 41.127 40.800 0.064 0.000 0.968 184 D HN 0.300 nan 8.370 nan 0.000 0.510 185 K N -0.748 119.688 120.400 0.060 0.000 2.642 185 K HA 0.409 4.729 4.320 -0.000 0.000 0.290 185 K C -1.824 174.733 176.600 -0.071 0.000 1.006 185 K CA -0.598 55.687 56.287 -0.003 0.000 0.869 185 K CB 3.122 35.612 32.500 -0.017 0.000 1.499 185 K HN -0.209 nan 8.250 nan 0.000 0.403 186 V N 1.894 121.756 119.914 -0.086 0.000 2.914 186 V HA 0.417 4.537 4.120 -0.000 0.000 0.314 186 V C -0.023 175.990 176.094 -0.135 0.000 1.084 186 V CA -0.399 61.814 62.300 -0.145 0.000 0.963 186 V CB 2.016 33.773 31.823 -0.111 0.000 1.025 186 V HN 0.630 nan 8.190 nan 0.000 0.432 187 V N 4.355 124.157 119.914 -0.187 0.000 2.502 187 V HA 0.285 4.405 4.120 -0.000 0.000 0.234 187 V C 1.043 177.062 176.094 -0.124 0.000 1.072 187 V CA 0.931 63.127 62.300 -0.173 0.000 1.094 187 V CB -0.300 31.340 31.823 -0.305 0.000 0.761 187 V HN 1.056 nan 8.190 nan 0.000 0.489 188 M N 1.281 120.799 119.600 -0.136 0.000 4.038 188 M HA -0.168 4.312 4.480 -0.000 0.000 0.157 188 M C 0.051 176.315 176.300 -0.060 0.000 1.531 188 M CA 0.430 55.679 55.300 -0.084 0.000 1.094 188 M CB -0.624 31.944 32.600 -0.054 0.000 1.345 188 M HN 0.528 nan 8.290 nan 0.000 0.202 189 T N 3.553 118.084 114.554 -0.039 0.000 2.903 189 T HA 0.506 4.856 4.350 -0.000 0.000 0.314 189 T C 1.365 176.055 174.700 -0.018 0.000 1.078 189 T CA 0.438 62.535 62.100 -0.004 0.000 1.114 189 T CB 1.092 69.974 68.868 0.024 0.000 0.987 189 T HN 1.016 nan 8.240 nan 0.000 0.548 190 A N 2.955 125.766 122.820 -0.015 0.000 2.042 190 A HA -0.127 4.193 4.320 -0.000 0.000 0.222 190 A C 2.027 179.597 177.584 -0.023 0.000 1.167 190 A CA 2.357 54.376 52.037 -0.031 0.000 0.649 190 A CB -0.838 18.149 19.000 -0.022 0.000 0.809 190 A HN 0.966 nan 8.150 nan 0.000 0.457 191 D N -0.577 119.819 120.400 -0.007 0.000 2.120 191 D HA 0.078 4.718 4.640 -0.000 0.000 0.202 191 D C 2.134 178.436 176.300 0.003 0.000 0.972 191 D CA 1.502 55.502 54.000 -0.000 0.000 0.837 191 D CB -0.355 40.449 40.800 0.007 0.000 0.989 191 D HN 0.285 nan 8.370 nan 0.000 0.469 192 A N 0.418 123.238 122.820 0.000 0.000 1.865 192 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 192 A C 2.559 180.156 177.584 0.023 0.000 1.191 192 A CA 2.127 54.167 52.037 0.006 0.000 0.623 192 A CB -1.082 17.913 19.000 -0.008 0.000 0.826 192 A HN 0.200 nan 8.150 nan 0.000 0.444 193 V N 0.899 120.814 119.914 0.002 0.000 2.439 193 V HA -0.306 3.814 4.120 -0.000 0.000 0.253 193 V C 2.574 178.701 176.094 0.055 0.000 1.074 193 V CA 2.393 64.693 62.300 0.000 0.000 1.076 193 V CB -0.790 30.949 31.823 -0.139 0.000 0.664 193 V HN 0.636 nan 8.190 nan 0.000 0.461 194 K N 0.085 120.501 120.400 0.027 0.000 2.116 194 K HA -0.144 4.176 4.320 -0.000 0.000 0.203 194 K C 2.136 178.772 176.600 0.060 0.000 1.052 194 K CA 1.462 57.774 56.287 0.042 0.000 0.952 194 K CB -0.019 32.491 32.500 0.017 0.000 0.729 194 K HN 0.611 nan 8.250 nan 0.000 0.446 195 Q N 0.207 120.036 119.800 0.049 0.000 2.020 195 Q HA -0.054 4.286 4.340 -0.000 0.000 0.198 195 Q C 2.037 178.068 176.000 0.053 0.000 0.974 195 Q CA 1.375 57.202 55.803 0.041 0.000 0.829 195 Q CB -0.011 28.743 28.738 0.026 0.000 0.894 195 Q HN 0.049 nan 8.270 nan 0.000 0.433 196 V N 1.422 121.381 119.914 0.075 0.000 3.026 196 V HA -0.227 3.893 4.120 -0.000 0.000 0.265 196 V C 2.041 178.186 176.094 0.085 0.000 1.121 196 V CA 1.769 64.114 62.300 0.074 0.000 1.142 196 V CB -0.666 31.227 31.823 0.116 0.000 0.730 196 V HN 0.346 nan 8.190 nan 0.000 0.503 197 E N 1.864 122.157 120.200 0.156 0.000 2.008 197 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 197 E C 2.281 178.914 176.600 0.054 0.000 0.986 197 E CA 1.723 58.225 56.400 0.170 0.000 0.807 197 E CB -0.402 29.426 29.700 0.213 0.000 0.766 197 E HN 0.728 nan 8.360 nan 0.000 0.450 198 E N 0.439 120.668 120.200 0.048 0.000 2.204 198 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 198 E C 2.181 178.786 176.600 0.008 0.000 0.989 198 E CA 1.074 57.489 56.400 0.024 0.000 0.824 198 E CB -0.507 29.209 29.700 0.025 0.000 0.756 198 E HN 0.389 nan 8.360 nan 0.000 0.477 199 M N 0.589 120.194 119.600 0.007 0.000 2.446 199 M HA -0.007 4.473 4.480 -0.000 0.000 0.263 199 M C -0.041 176.244 176.300 -0.026 0.000 1.066 199 M CA 0.769 56.068 55.300 -0.001 0.000 1.087 199 M CB 0.260 32.861 32.600 0.003 0.000 1.406 199 M HN 0.016 nan 8.290 nan 0.000 0.459 200 L N 0.693 121.885 121.223 -0.051 0.000 2.334 200 L HA 0.666 5.006 4.340 -0.000 0.000 0.276 200 L C 0.511 177.345 176.870 -0.059 0.000 1.014 200 L CA 0.104 54.892 54.840 -0.085 0.000 0.815 200 L CB 0.884 42.846 42.059 -0.162 0.000 1.268 200 L HN 0.376 nan 8.230 nan 0.000 0.428 201 A N 0.000 122.788 122.820 -0.053 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.016 52.037 -0.034 0.000 0.836 201 A CB 0.000 18.976 19.000 -0.039 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486