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 3i4m_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSEEGPQVKI REASKDNVDF ILSNVDLAMA NSLRRVMIAE IPTLAIDSVE DATA SEQUENCE VETNTTVLAD EFIAHRLGLI PLQSMDIEQL EYSRDCFCED HCDKCSVVLT DATA SEQUENCE LQAFGESEST TNVYSKDLVI VSNLMGRNIG HPIIQDKEGN GVLICKLRKG DATA SEQUENCE QELKLTCVAK KGIAKEHAKW GPAAAIEFEY DPWNKLKHTD YWYEQDSAKE DATA SEQUENCE WPQSKNCEYE DPPNEGDPFD YKAQADTFYM NVESVGSIPV DQVVVRGIDT DATA SEQUENCE LQKKVASILL ALTQMDQDKV 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 S N 1.005 116.706 115.700 0.002 0.000 2.611 2 S HA 0.931 5.401 4.470 0.000 0.000 0.268 2 S C -1.177 173.422 174.600 -0.001 0.000 1.156 2 S CA -0.585 57.615 58.200 -0.000 0.000 0.817 2 S CB 2.516 65.715 63.200 -0.001 0.000 1.122 2 S HN 0.870 nan 8.310 nan 0.000 0.466 3 E N 0.307 120.505 120.200 -0.003 0.000 7.675 3 E HA -0.081 4.269 4.350 0.000 0.000 0.453 3 E C 0.431 177.029 176.600 -0.003 0.000 0.495 3 E CA 0.613 57.010 56.400 -0.005 0.000 0.930 3 E CB -0.813 28.883 29.700 -0.007 0.000 0.967 3 E HN 0.850 nan 8.360 nan 0.000 0.262 4 E N 1.165 121.362 120.200 -0.004 0.000 1.928 4 E HA -0.160 4.190 4.350 0.000 0.000 0.215 4 E C 1.388 177.988 176.600 -0.000 0.000 0.964 4 E CA 1.738 58.136 56.400 -0.003 0.000 0.882 4 E CB -0.094 29.603 29.700 -0.004 0.000 0.814 4 E HN 0.613 nan 8.360 nan 0.000 0.565 5 G N 0.594 109.394 108.800 -0.001 0.000 2.601 5 G HA2 0.095 4.055 3.960 0.000 0.000 0.214 5 G HA3 0.095 4.055 3.960 0.000 0.000 0.214 5 G C -2.215 172.688 174.900 0.004 0.000 2.067 5 G CA -0.333 44.770 45.100 0.004 0.000 0.774 5 G HN 0.211 nan 8.290 nan 0.000 0.729 6 P HA -0.031 nan 4.420 nan 0.000 0.260 6 P C -1.115 176.180 177.300 -0.008 0.000 1.147 6 P CA 1.218 64.317 63.100 -0.002 0.000 0.758 6 P CB 0.349 32.036 31.700 -0.021 0.000 0.744 7 Q N 1.617 121.418 119.800 0.002 0.000 2.269 7 Q HA 0.325 4.665 4.340 0.000 0.000 0.263 7 Q C -0.112 175.886 176.000 -0.004 0.000 0.983 7 Q CA -0.982 54.817 55.803 -0.007 0.000 0.777 7 Q CB 2.144 30.883 28.738 0.002 0.000 1.273 7 Q HN 0.198 nan 8.270 nan 0.000 0.440 8 V N 1.724 121.618 119.914 -0.033 0.000 3.697 8 V HA 0.309 4.429 4.120 0.000 0.000 0.285 8 V C 0.115 176.216 176.094 0.013 0.000 1.041 8 V CA -0.320 61.961 62.300 -0.032 0.000 1.045 8 V CB 0.561 32.310 31.823 -0.123 0.000 1.227 8 V HN 0.738 nan 8.190 nan 0.000 0.448 9 K N 0.263 120.693 120.400 0.050 0.000 2.938 9 K HA 0.362 4.682 4.320 0.000 0.000 0.222 9 K C -0.976 175.690 176.600 0.110 0.000 1.423 9 K CA -0.106 56.222 56.287 0.067 0.000 0.796 9 K CB 0.124 32.662 32.500 0.063 0.000 1.293 9 K HN 0.524 nan 8.250 nan 0.000 0.501 10 I N 2.039 122.677 120.570 0.114 0.000 3.298 10 I HA -0.269 3.901 4.170 0.000 0.000 0.327 10 I C 1.774 177.971 176.117 0.132 0.000 1.247 10 I CA 0.698 62.090 61.300 0.154 0.000 1.416 10 I CB 0.169 38.233 38.000 0.108 0.000 1.360 10 I HN 0.515 nan 8.210 nan 0.000 0.507 11 R N 5.343 125.923 120.500 0.134 0.000 2.062 11 R HA 0.031 4.371 4.340 0.000 0.000 0.229 11 R C 0.424 176.785 176.300 0.103 0.000 1.128 11 R CA 1.186 57.355 56.100 0.116 0.000 0.960 11 R CB 0.421 30.760 30.300 0.065 0.000 0.855 11 R HN 0.717 nan 8.270 nan 0.000 0.432 12 E N -2.325 117.928 120.200 0.089 0.000 2.460 12 E HA 0.610 4.960 4.350 0.000 0.000 0.277 12 E C -1.826 174.820 176.600 0.077 0.000 1.010 12 E CA -0.928 55.516 56.400 0.074 0.000 0.838 12 E CB 2.131 31.866 29.700 0.058 0.000 1.448 12 E HN 0.219 nan 8.360 nan 0.000 0.462 13 A N 0.500 123.358 122.820 0.063 0.000 2.587 13 A HA 0.831 5.151 4.320 0.000 0.000 0.293 13 A C -1.320 176.294 177.584 0.050 0.000 1.087 13 A CA -0.450 51.624 52.037 0.063 0.000 0.692 13 A CB 2.153 21.188 19.000 0.058 0.000 1.291 13 A HN 0.327 nan 8.150 nan 0.000 0.407 14 S N -0.252 115.478 115.700 0.050 0.000 2.578 14 S HA 0.263 4.733 4.470 0.000 0.000 0.285 14 S C 0.296 174.920 174.600 0.041 0.000 1.126 14 S CA 0.099 58.324 58.200 0.041 0.000 0.878 14 S CB 1.304 64.526 63.200 0.036 0.000 1.091 14 S HN 1.036 nan 8.310 nan 0.000 0.450 15 K N 1.168 121.588 120.400 0.035 0.000 2.442 15 K HA -0.083 4.237 4.320 0.000 0.000 0.200 15 K C -0.571 176.050 176.600 0.036 0.000 1.045 15 K CA 1.639 57.946 56.287 0.033 0.000 0.937 15 K CB -0.121 32.395 32.500 0.028 0.000 0.757 15 K HN 0.611 nan 8.250 nan 0.000 0.474 16 D N 0.505 120.927 120.400 0.036 0.000 2.945 16 D HA 0.248 4.888 4.640 0.000 0.000 0.340 16 D C -1.158 175.164 176.300 0.037 0.000 1.240 16 D CA -0.320 53.702 54.000 0.036 0.000 0.749 16 D CB 0.360 41.178 40.800 0.029 0.000 1.217 16 D HN 0.056 nan 8.370 nan 0.000 0.514 17 N N -0.365 118.364 118.700 0.047 0.000 5.462 17 N HA 0.007 4.747 4.740 0.000 0.000 0.182 17 N C -1.621 173.931 175.510 0.070 0.000 1.078 17 N CA -0.280 52.799 53.050 0.048 0.000 0.877 17 N CB 1.398 39.903 38.487 0.030 0.000 1.580 17 N HN -0.142 nan 8.380 nan 0.000 0.590 18 V N 1.453 121.418 119.914 0.085 0.000 2.666 18 V HA 0.118 4.238 4.120 0.000 0.000 0.261 18 V C -0.531 175.623 176.094 0.099 0.000 0.892 18 V CA -0.682 61.712 62.300 0.157 0.000 0.937 18 V CB 0.985 32.980 31.823 0.287 0.000 1.063 18 V HN 0.617 nan 8.190 nan 0.000 0.494 19 D N 4.069 124.471 120.400 0.004 0.000 2.402 19 D HA 0.131 4.771 4.640 0.000 0.000 0.268 19 D C -0.427 175.857 176.300 -0.027 0.000 1.294 19 D CA 0.417 54.355 54.000 -0.103 0.000 0.945 19 D CB 0.172 40.944 40.800 -0.046 0.000 1.112 19 D HN 0.370 nan 8.370 nan 0.000 0.517 20 F N 1.780 121.735 119.950 0.009 0.000 2.588 20 F HA 0.572 5.099 4.527 0.000 0.000 0.314 20 F C -0.611 175.158 175.800 -0.052 0.000 1.069 20 F CA -1.631 56.364 58.000 -0.008 0.000 0.931 20 F CB 0.869 39.871 39.000 0.004 0.000 1.260 20 F HN 0.020 nan 8.300 nan 0.000 0.465 21 I N 3.937 124.633 120.570 0.210 0.000 2.377 21 I HA 0.250 4.420 4.170 0.000 0.000 0.282 21 I C -0.709 175.475 176.117 0.112 0.000 1.091 21 I CA -0.480 60.814 61.300 -0.011 0.000 1.207 21 I CB 1.074 38.968 38.000 -0.175 0.000 1.429 21 I HN 0.601 nan 8.210 nan 0.000 0.491 22 L N 7.154 128.556 121.223 0.299 0.000 2.385 22 L HA 0.265 4.605 4.340 0.000 0.000 0.281 22 L C 0.425 177.423 176.870 0.213 0.000 1.106 22 L CA 0.273 55.250 54.840 0.229 0.000 0.856 22 L CB 0.285 42.537 42.059 0.322 0.000 1.186 22 L HN 0.611 nan 8.230 nan 0.000 0.453 23 S N 2.741 118.518 115.700 0.128 0.000 2.638 23 S HA 0.473 4.943 4.470 0.000 0.000 0.302 23 S C -0.174 174.512 174.600 0.143 0.000 1.096 23 S CA -0.597 57.680 58.200 0.128 0.000 0.953 23 S CB 1.478 64.680 63.200 0.003 0.000 1.107 23 S HN 0.864 nan 8.310 nan 0.000 0.503 24 N N -0.717 118.077 118.700 0.157 0.000 2.522 24 N HA -0.122 4.618 4.740 0.000 0.000 0.281 24 N C -0.482 175.109 175.510 0.134 0.000 1.267 24 N CA 0.771 53.894 53.050 0.122 0.000 0.675 24 N CB -1.725 36.797 38.487 0.058 0.000 0.890 24 N HN 1.778 nan 8.380 nan 0.000 0.542 25 V N -1.957 118.076 119.914 0.200 0.000 3.189 25 V HA 0.623 4.743 4.120 0.000 0.000 0.302 25 V C -0.833 175.319 176.094 0.097 0.000 1.612 25 V CA -0.867 61.480 62.300 0.079 0.000 1.021 25 V CB 1.261 33.055 31.823 -0.047 0.000 1.084 25 V HN 0.268 nan 8.190 nan 0.000 0.478 26 D N 0.598 120.994 120.400 -0.008 0.000 2.210 26 D HA 0.559 5.199 4.640 0.000 0.000 0.249 26 D C 0.734 176.978 176.300 -0.094 0.000 1.078 26 D CA -0.343 53.663 54.000 0.009 0.000 0.875 26 D CB 1.858 42.654 40.800 -0.006 0.000 1.175 26 D HN 0.723 nan 8.370 nan 0.000 0.440 27 L N 3.282 124.508 121.223 0.005 0.000 2.012 27 L HA -0.184 4.156 4.340 0.000 0.000 0.210 27 L C 2.022 178.845 176.870 -0.078 0.000 1.073 27 L CA 2.112 56.910 54.840 -0.070 0.000 0.748 27 L CB -0.794 41.300 42.059 0.057 0.000 0.891 27 L HN 0.566 nan 8.230 nan 0.000 0.431 28 A N -0.362 122.444 122.820 -0.023 0.000 1.906 28 A HA -0.428 3.892 4.320 0.000 0.000 0.222 28 A C 2.449 179.998 177.584 -0.059 0.000 1.282 28 A CA 3.182 55.205 52.037 -0.025 0.000 0.675 28 A CB -1.052 17.941 19.000 -0.012 0.000 0.838 28 A HN 0.675 nan 8.150 nan 0.000 0.469 29 M N -0.622 118.929 119.600 -0.082 0.000 2.115 29 M HA -0.158 4.322 4.480 0.000 0.000 0.258 29 M C 2.307 178.538 176.300 -0.115 0.000 1.071 29 M CA 2.456 57.700 55.300 -0.094 0.000 1.100 29 M CB -0.419 32.121 32.600 -0.100 0.000 1.292 29 M HN 0.477 nan 8.290 nan 0.000 0.415 30 A N 0.335 123.029 122.820 -0.211 0.000 1.896 30 A HA -0.327 3.993 4.320 0.000 0.000 0.220 30 A C 1.856 179.446 177.584 0.010 0.000 1.206 30 A CA 2.695 54.645 52.037 -0.145 0.000 0.647 30 A CB -1.557 17.173 19.000 -0.450 0.000 0.828 30 A HN 0.770 nan 8.150 nan 0.000 0.455 31 N N -0.589 118.068 118.700 -0.071 0.000 2.062 31 N HA -0.101 4.639 4.740 0.000 0.000 0.191 31 N C 1.846 177.261 175.510 -0.158 0.000 1.042 31 N CA 1.822 54.712 53.050 -0.267 0.000 0.845 31 N CB -0.343 38.002 38.487 -0.236 0.000 1.024 31 N HN 0.330 nan 8.380 nan 0.000 0.424 32 S N 0.126 115.768 115.700 -0.097 0.000 2.409 32 S HA -0.201 4.269 4.470 0.000 0.000 0.237 32 S C 1.664 176.231 174.600 -0.056 0.000 1.060 32 S CA 1.374 59.534 58.200 -0.067 0.000 1.052 32 S CB -0.527 62.643 63.200 -0.050 0.000 0.871 32 S HN 0.429 nan 8.310 nan 0.000 0.465 33 L N 2.228 123.421 121.223 -0.050 0.000 1.993 33 L HA 0.048 4.388 4.340 0.000 0.000 0.206 33 L C 2.281 179.140 176.870 -0.018 0.000 1.074 33 L CA 2.026 56.853 54.840 -0.022 0.000 0.746 33 L CB -1.081 40.977 42.059 -0.002 0.000 0.896 33 L HN 0.226 nan 8.230 nan 0.000 0.435 34 R N -0.084 120.396 120.500 -0.033 0.000 2.191 34 R HA -0.308 4.032 4.340 0.000 0.000 0.248 34 R C 2.271 178.536 176.300 -0.057 0.000 1.127 34 R CA 2.763 58.830 56.100 -0.056 0.000 0.943 34 R CB -0.508 29.643 30.300 -0.249 0.000 0.891 34 R HN 0.463 nan 8.270 nan 0.000 0.439 35 R N 0.123 120.571 120.500 -0.086 0.000 2.103 35 R HA -0.146 4.195 4.340 0.000 0.000 0.234 35 R C 2.491 178.777 176.300 -0.023 0.000 1.132 35 R CA 2.078 58.143 56.100 -0.059 0.000 0.925 35 R CB -0.980 29.282 30.300 -0.063 0.000 0.842 35 R HN 0.144 nan 8.270 nan 0.000 0.430 36 V N 1.978 121.882 119.914 -0.017 0.000 2.233 36 V HA -0.374 3.746 4.120 0.000 0.000 0.252 36 V C 2.550 178.653 176.094 0.015 0.000 1.063 36 V CA 2.369 64.669 62.300 -0.000 0.000 1.032 36 V CB -0.621 31.200 31.823 -0.002 0.000 0.645 36 V HN 0.360 nan 8.190 nan 0.000 0.446 37 M N -0.885 118.727 119.600 0.019 0.000 2.089 37 M HA -0.240 4.240 4.480 0.000 0.000 0.257 37 M C 2.146 178.469 176.300 0.037 0.000 1.071 37 M CA 2.223 57.544 55.300 0.036 0.000 1.096 37 M CB -0.705 31.927 32.600 0.052 0.000 1.330 37 M HN 0.318 nan 8.290 nan 0.000 0.403 38 I N -0.168 120.417 120.570 0.024 0.000 2.090 38 I HA -0.240 3.930 4.170 0.000 0.000 0.236 38 I C 2.384 178.523 176.117 0.037 0.000 1.064 38 I CA 1.672 62.986 61.300 0.024 0.000 1.324 38 I CB -0.523 37.479 38.000 0.003 0.000 1.044 38 I HN 0.279 nan 8.210 nan 0.000 0.399 39 A N -0.752 122.088 122.820 0.034 0.000 2.343 39 A HA 0.146 4.466 4.320 0.000 0.000 0.223 39 A C 1.669 179.293 177.584 0.066 0.000 1.214 39 A CA 0.061 52.130 52.037 0.053 0.000 0.900 39 A CB -0.030 18.994 19.000 0.040 0.000 0.942 39 A HN 0.399 nan 8.150 nan 0.000 0.507 40 E N -0.577 119.654 120.200 0.051 0.000 2.562 40 E HA 0.283 4.633 4.350 0.000 0.000 0.214 40 E C -0.486 176.146 176.600 0.053 0.000 0.979 40 E CA -0.260 56.170 56.400 0.051 0.000 1.002 40 E CB 0.623 30.341 29.700 0.031 0.000 1.048 40 E HN 0.495 nan 8.360 nan 0.000 0.488 41 I N 3.599 124.202 120.570 0.054 0.000 2.452 41 I HA 0.089 4.259 4.170 0.000 0.000 0.287 41 I C -2.220 173.928 176.117 0.051 0.000 1.079 41 I CA -2.028 59.301 61.300 0.048 0.000 1.387 41 I CB 0.545 38.574 38.000 0.047 0.000 1.404 41 I HN -0.278 nan 8.210 nan 0.000 0.522 42 P HA 0.075 nan 4.420 nan 0.000 0.267 42 P C -0.411 176.882 177.300 -0.011 0.000 1.200 42 P CA 0.358 63.436 63.100 -0.036 0.000 0.772 42 P CB 0.747 32.412 31.700 -0.058 0.000 0.855 43 T N 1.460 116.004 114.554 -0.017 0.000 2.564 43 T HA 0.697 5.047 4.350 0.000 0.000 0.265 43 T C -1.084 173.675 174.700 0.099 0.000 0.908 43 T CA -0.530 61.632 62.100 0.104 0.000 1.166 43 T CB 0.504 69.535 68.868 0.271 0.000 1.497 43 T HN 0.338 nan 8.240 nan 0.000 0.484 44 L N 0.117 121.500 121.223 0.268 0.000 2.666 44 L HA 0.714 5.054 4.340 0.000 0.000 0.259 44 L C -2.082 174.945 176.870 0.262 0.000 0.919 44 L CA -0.280 54.711 54.840 0.251 0.000 0.927 44 L CB 1.222 43.323 42.059 0.070 0.000 1.423 44 L HN 0.974 nan 8.230 nan 0.000 0.426 45 A N 4.315 127.329 122.820 0.324 0.000 2.601 45 A HA 0.677 4.997 4.320 0.000 0.000 0.291 45 A C -1.013 176.614 177.584 0.072 0.000 1.075 45 A CA -0.703 51.369 52.037 0.059 0.000 0.671 45 A CB 1.028 19.895 19.000 -0.221 0.000 1.277 45 A HN 0.657 nan 8.150 nan 0.000 0.417 46 I N 0.445 121.004 120.570 -0.018 0.000 2.872 46 I HA 0.104 4.274 4.170 0.000 0.000 0.291 46 I C 0.785 176.888 176.117 -0.023 0.000 1.216 46 I CA 1.282 62.580 61.300 -0.003 0.000 1.424 46 I CB 0.522 38.503 38.000 -0.032 0.000 1.351 46 I HN 0.929 nan 8.210 nan 0.000 0.592 47 D N 1.819 122.244 120.400 0.043 0.000 2.530 47 D HA 0.081 4.721 4.640 0.000 0.000 0.290 47 D C -0.434 175.896 176.300 0.050 0.000 1.398 47 D CA -0.029 54.004 54.000 0.056 0.000 0.848 47 D CB 0.634 41.587 40.800 0.255 0.000 1.279 47 D HN 0.377 nan 8.370 nan 0.000 0.483 48 S N 0.252 115.977 115.700 0.041 0.000 2.626 48 S HA 0.546 5.016 4.470 0.000 0.000 0.275 48 S C -1.662 172.955 174.600 0.029 0.000 1.175 48 S CA -0.524 57.698 58.200 0.037 0.000 0.982 48 S CB 1.121 64.356 63.200 0.057 0.000 1.093 48 S HN -0.014 nan 8.310 nan 0.000 0.472 49 V N 4.391 124.315 119.914 0.017 0.000 2.604 49 V HA 0.575 4.696 4.120 0.000 0.000 0.305 49 V C 0.010 176.111 176.094 0.012 0.000 1.043 49 V CA -0.640 61.668 62.300 0.014 0.000 0.888 49 V CB 1.841 33.669 31.823 0.009 0.000 0.995 49 V HN 0.916 nan 8.190 nan 0.000 0.429 50 E N 2.780 122.987 120.200 0.011 0.000 2.969 50 E HA 0.324 4.674 4.350 0.000 0.000 0.213 50 E C -0.838 175.762 176.600 -0.000 0.000 1.107 50 E CA -0.367 56.037 56.400 0.007 0.000 1.007 50 E CB 1.301 31.009 29.700 0.013 0.000 1.326 50 E HN 0.596 nan 8.360 nan 0.000 0.432 51 V N 3.220 123.132 119.914 -0.003 0.000 2.486 51 V HA -0.127 3.993 4.120 0.000 0.000 0.290 51 V C 1.431 177.516 176.094 -0.015 0.000 0.991 51 V CA 1.038 63.331 62.300 -0.011 0.000 1.142 51 V CB 0.584 32.401 31.823 -0.009 0.000 0.926 51 V HN 0.683 nan 8.190 nan 0.000 0.472 52 E N 3.367 123.553 120.200 -0.022 0.000 2.132 52 E HA 0.038 4.388 4.350 0.000 0.000 0.193 52 E C 0.288 176.867 176.600 -0.036 0.000 0.951 52 E CA 0.723 57.108 56.400 -0.025 0.000 0.843 52 E CB 0.649 30.334 29.700 -0.025 0.000 0.807 52 E HN 0.710 nan 8.360 nan 0.000 0.467 53 T N 0.285 114.808 114.554 -0.052 0.000 2.993 53 T HA 0.381 4.731 4.350 0.000 0.000 0.312 53 T C -1.519 173.134 174.700 -0.078 0.000 1.115 53 T CA -0.792 61.267 62.100 -0.070 0.000 1.027 53 T CB 1.560 70.368 68.868 -0.100 0.000 1.116 53 T HN 0.133 nan 8.240 nan 0.000 0.464 54 N N 0.449 119.107 118.700 -0.071 0.000 2.503 54 N HA 0.429 5.169 4.740 0.000 0.000 0.287 54 N C -0.270 175.202 175.510 -0.063 0.000 1.096 54 N CA -0.539 52.471 53.050 -0.068 0.000 0.936 54 N CB 1.629 40.088 38.487 -0.047 0.000 1.570 54 N HN 0.411 nan 8.380 nan 0.000 0.504 55 T N 0.529 115.040 114.554 -0.071 0.000 3.058 55 T HA 0.155 4.505 4.350 0.000 0.000 0.278 55 T C 0.412 175.085 174.700 -0.045 0.000 0.974 55 T CA 0.031 62.101 62.100 -0.051 0.000 0.893 55 T CB -0.030 68.807 68.868 -0.051 0.000 1.138 55 T HN 0.601 nan 8.240 nan 0.000 0.529 56 T N 1.717 116.235 114.554 -0.060 0.000 2.704 56 T HA 0.096 4.446 4.350 0.000 0.000 0.389 56 T C 1.657 176.318 174.700 -0.064 0.000 1.067 56 T CA -0.025 62.032 62.100 -0.071 0.000 1.082 56 T CB 0.270 69.076 68.868 -0.105 0.000 1.171 56 T HN 0.004 nan 8.240 nan 0.000 0.518 57 V N -0.968 118.892 119.914 -0.089 0.000 3.635 57 V HA 0.210 4.330 4.120 0.000 0.000 0.266 57 V C 0.352 176.385 176.094 -0.101 0.000 1.316 57 V CA 0.011 62.268 62.300 -0.071 0.000 1.060 57 V CB -0.200 31.585 31.823 -0.064 0.000 0.820 57 V HN 0.515 nan 8.190 nan 0.000 0.447 58 L N 2.358 123.460 121.223 -0.202 0.000 2.295 58 L HA 0.584 4.924 4.340 0.000 0.000 0.288 58 L C 0.720 177.527 176.870 -0.107 0.000 1.079 58 L CA 0.168 54.802 54.840 -0.343 0.000 0.830 58 L CB 0.273 41.902 42.059 -0.717 0.000 1.200 58 L HN 0.257 nan 8.230 nan 0.000 0.438 59 A N 3.224 126.076 122.820 0.052 0.000 2.483 59 A HA 0.143 4.463 4.320 0.000 0.000 0.238 59 A C 1.170 178.810 177.584 0.095 0.000 1.070 59 A CA -0.373 51.706 52.037 0.070 0.000 0.770 59 A CB 0.211 19.266 19.000 0.092 0.000 1.008 59 A HN 0.818 nan 8.150 nan 0.000 0.497 60 D N 1.603 122.033 120.400 0.050 0.000 2.866 60 D HA -0.339 4.301 4.640 0.000 0.000 0.362 60 D C 1.795 178.150 176.300 0.091 0.000 1.109 60 D CA 2.145 56.173 54.000 0.048 0.000 1.179 60 D CB -0.678 40.139 40.800 0.029 0.000 1.317 60 D HN 0.886 nan 8.370 nan 0.000 0.500 61 E N 0.976 121.228 120.200 0.088 0.000 2.208 61 E HA -0.253 4.097 4.350 0.000 0.000 0.202 61 E C 2.338 179.048 176.600 0.183 0.000 1.014 61 E CA 1.030 57.488 56.400 0.096 0.000 0.819 61 E CB -1.058 28.671 29.700 0.048 0.000 0.735 61 E HN 0.613 nan 8.360 nan 0.000 0.469 62 F N 1.493 121.458 119.950 0.025 0.000 2.069 62 F HA -0.198 4.329 4.527 0.000 0.000 0.298 62 F C 2.452 178.288 175.800 0.061 0.000 1.113 62 F CA 1.482 59.510 58.000 0.046 0.000 1.214 62 F CB -0.034 38.978 39.000 0.020 0.000 0.978 62 F HN -0.106 nan 8.300 nan 0.000 0.474 63 I N 0.611 121.374 120.570 0.321 0.000 2.142 63 I HA -0.305 3.865 4.170 0.000 0.000 0.240 63 I C 2.802 178.986 176.117 0.112 0.000 1.078 63 I CA 1.131 62.504 61.300 0.122 0.000 1.343 63 I CB -1.069 36.931 38.000 -0.001 0.000 1.046 63 I HN 0.228 nan 8.210 nan 0.000 0.405 64 A N 0.294 123.176 122.820 0.103 0.000 1.997 64 A HA -0.334 3.986 4.320 0.000 0.000 0.221 64 A C 2.175 179.807 177.584 0.082 0.000 1.172 64 A CA 2.476 54.553 52.037 0.066 0.000 0.645 64 A CB -1.021 18.013 19.000 0.056 0.000 0.813 64 A HN 0.608 nan 8.150 nan 0.000 0.454 65 H N -0.025 119.065 119.070 0.033 0.000 2.307 65 H HA -0.010 4.546 4.556 0.000 0.000 0.303 65 H C 2.210 177.543 175.328 0.007 0.000 1.073 65 H CA 1.899 57.947 56.048 0.001 0.000 1.338 65 H CB -0.239 29.527 29.762 0.006 0.000 1.389 65 H HN 0.480 nan 8.280 nan 0.000 0.503 66 R N 0.256 120.659 120.500 -0.162 0.000 2.096 66 R HA -0.136 4.204 4.340 0.000 0.000 0.240 66 R C 2.620 178.817 176.300 -0.171 0.000 1.139 66 R CA 1.689 57.655 56.100 -0.225 0.000 0.952 66 R CB -0.886 29.396 30.300 -0.029 0.000 0.854 66 R HN 0.317 nan 8.270 nan 0.000 0.436 67 L N 0.580 121.750 121.223 -0.089 0.000 2.137 67 L HA -0.199 4.141 4.340 0.000 0.000 0.213 67 L C 2.545 179.351 176.870 -0.107 0.000 1.085 67 L CA 1.528 56.324 54.840 -0.073 0.000 0.760 67 L CB -0.732 41.304 42.059 -0.039 0.000 0.893 67 L HN 0.448 nan 8.230 nan 0.000 0.434 68 G N -0.853 107.856 108.800 -0.152 0.000 2.464 68 G HA2 -0.096 3.864 3.960 0.000 0.000 0.217 68 G HA3 -0.096 3.864 3.960 0.000 0.000 0.217 68 G C 1.423 176.185 174.900 -0.230 0.000 1.138 68 G CA 0.141 45.115 45.100 -0.210 0.000 0.793 68 G HN 0.175 nan 8.290 nan 0.000 0.539 69 L N 0.826 121.918 121.223 -0.219 0.000 2.270 69 L HA 0.295 4.635 4.340 0.000 0.000 0.210 69 L C 1.300 178.097 176.870 -0.122 0.000 1.104 69 L CA 0.073 54.808 54.840 -0.176 0.000 0.804 69 L CB -0.280 41.655 42.059 -0.206 0.000 0.937 69 L HN 0.092 nan 8.230 nan 0.000 0.450 70 I N 3.592 124.097 120.570 -0.108 0.000 2.978 70 I HA -0.073 4.097 4.170 0.000 0.000 0.293 70 I C -1.688 174.399 176.117 -0.049 0.000 1.218 70 I CA -0.949 60.313 61.300 -0.063 0.000 1.393 70 I CB -0.138 37.833 38.000 -0.049 0.000 1.394 70 I HN 0.030 nan 8.210 nan 0.000 0.541 71 P HA 0.145 nan 4.420 nan 0.000 0.267 71 P C -0.741 176.564 177.300 0.008 0.000 1.209 71 P CA 0.228 63.322 63.100 -0.009 0.000 0.763 71 P CB 0.872 32.575 31.700 0.004 0.000 0.816 72 L N 1.668 122.899 121.223 0.014 0.000 2.303 72 L HA 0.426 4.766 4.340 0.000 0.000 0.266 72 L C 0.851 177.741 176.870 0.034 0.000 1.011 72 L CA -1.258 53.595 54.840 0.021 0.000 0.818 72 L CB 1.374 43.439 42.059 0.010 0.000 1.326 72 L HN 0.285 nan 8.230 nan 0.000 0.435 73 Q N 0.770 120.590 119.800 0.034 0.000 2.535 73 Q HA 0.227 4.567 4.340 0.000 0.000 0.228 73 Q C -0.302 175.714 176.000 0.026 0.000 1.062 73 Q CA 0.559 56.390 55.803 0.046 0.000 0.967 73 Q CB 0.917 29.703 28.738 0.081 0.000 1.273 73 Q HN 0.631 nan 8.270 nan 0.000 0.554 74 S N 0.817 116.537 115.700 0.033 0.000 2.906 74 S HA 0.020 4.490 4.470 0.000 0.000 0.195 74 S C 0.275 174.890 174.600 0.024 0.000 0.778 74 S CA 0.153 58.365 58.200 0.021 0.000 0.980 74 S CB -0.995 62.222 63.200 0.028 0.000 1.469 74 S HN 0.612 nan 8.310 nan 0.000 0.550 75 M N 3.217 122.837 119.600 0.034 0.000 2.082 75 M HA -0.078 4.402 4.480 0.000 0.000 0.258 75 M C 1.143 177.456 176.300 0.021 0.000 1.069 75 M CA 2.309 57.628 55.300 0.032 0.000 1.102 75 M CB -0.650 31.974 32.600 0.040 0.000 1.336 75 M HN 0.406 nan 8.290 nan 0.000 0.404 76 D N -0.688 119.722 120.400 0.017 0.000 2.196 76 D HA -0.038 4.602 4.640 0.000 0.000 0.228 76 D C 1.750 178.048 176.300 -0.004 0.000 1.028 76 D CA 1.224 55.228 54.000 0.008 0.000 0.924 76 D CB -0.247 40.557 40.800 0.007 0.000 1.025 76 D HN 0.373 nan 8.370 nan 0.000 0.438 77 I N 0.737 121.298 120.570 -0.016 0.000 4.608 77 I HA -0.374 3.796 4.170 0.000 0.000 0.051 77 I C 1.515 177.609 176.117 -0.038 0.000 0.619 77 I CA 1.668 62.944 61.300 -0.040 0.000 0.844 77 I CB -1.235 36.738 38.000 -0.045 0.000 0.772 77 I HN 0.190 nan 8.210 nan 0.000 0.161 78 E N 1.082 121.271 120.200 -0.018 0.000 2.444 78 E HA -0.210 4.140 4.350 0.000 0.000 0.204 78 E C 1.265 177.867 176.600 0.003 0.000 1.049 78 E CA 1.496 57.895 56.400 -0.002 0.000 0.872 78 E CB -0.329 29.375 29.700 0.007 0.000 0.791 78 E HN 0.781 nan 8.360 nan 0.000 0.548 79 Q N 0.197 119.995 119.800 -0.004 0.000 2.324 79 Q HA 0.372 4.712 4.340 0.000 0.000 0.373 79 Q C -0.396 175.600 176.000 -0.007 0.000 0.909 79 Q CA -0.280 55.524 55.803 0.002 0.000 1.135 79 Q CB 0.238 28.979 28.738 0.004 0.000 1.313 79 Q HN -0.022 nan 8.270 nan 0.000 0.417 80 L N 0.103 121.317 121.223 -0.015 0.000 2.491 80 L HA 0.343 4.683 4.340 0.000 0.000 0.260 80 L C -0.979 175.870 176.870 -0.035 0.000 1.200 80 L CA -0.041 54.782 54.840 -0.029 0.000 0.882 80 L CB 1.340 43.367 42.059 -0.054 0.000 1.058 80 L HN 0.237 nan 8.230 nan 0.000 0.487 81 E N 1.814 122.020 120.200 0.011 0.000 2.492 81 E HA -0.026 4.324 4.350 0.000 0.000 0.266 81 E C -0.880 175.750 176.600 0.050 0.000 1.047 81 E CA 0.377 56.812 56.400 0.058 0.000 0.968 81 E CB 0.375 30.114 29.700 0.064 0.000 0.960 81 E HN 0.398 nan 8.360 nan 0.000 0.452 82 Y N 1.753 122.003 120.300 -0.083 0.000 2.650 82 Y HA -0.134 4.416 4.550 0.000 0.000 0.331 82 Y C 1.866 177.715 175.900 -0.085 0.000 1.165 82 Y CA 0.508 58.544 58.100 -0.107 0.000 1.473 82 Y CB 0.363 38.744 38.460 -0.131 0.000 1.224 82 Y HN 0.582 nan 8.280 nan 0.000 0.533 83 S N 3.727 119.460 115.700 0.055 0.000 2.399 83 S HA -0.405 4.065 4.470 0.000 0.000 0.235 83 S C 1.998 176.612 174.600 0.022 0.000 1.063 83 S CA 1.874 60.102 58.200 0.046 0.000 1.070 83 S CB -0.546 62.690 63.200 0.060 0.000 0.904 83 S HN 0.851 nan 8.310 nan 0.000 0.456 84 R N 1.966 122.483 120.500 0.027 0.000 2.091 84 R HA -0.124 4.216 4.340 0.000 0.000 0.238 84 R C 1.508 177.749 176.300 -0.097 0.000 1.136 84 R CA 1.927 58.009 56.100 -0.029 0.000 0.959 84 R CB -0.874 29.406 30.300 -0.033 0.000 0.856 84 R HN 0.387 nan 8.270 nan 0.000 0.437 85 D N 0.912 121.255 120.400 -0.096 0.000 2.162 85 D HA -0.073 4.567 4.640 0.000 0.000 0.203 85 D C 0.922 177.041 176.300 -0.302 0.000 0.967 85 D CA 0.762 54.647 54.000 -0.190 0.000 0.840 85 D CB -0.534 40.183 40.800 -0.139 0.000 0.972 85 D HN 0.248 nan 8.370 nan 0.000 0.482 86 C N 0.424 119.625 119.300 -0.165 0.000 2.746 86 C HA -0.094 4.366 4.460 0.000 0.000 0.403 86 C C 1.674 176.516 174.990 -0.246 0.000 1.270 86 C CA -0.248 58.688 59.018 -0.137 0.000 1.978 86 C CB -0.690 27.059 27.740 0.014 0.000 2.724 86 C HN 0.173 nan 8.230 nan 0.000 0.678 87 F N 2.059 122.021 119.950 0.020 0.000 2.754 87 F HA 0.154 4.681 4.527 0.000 0.000 0.297 87 F C 1.881 177.694 175.800 0.022 0.000 1.122 87 F CA 0.048 58.058 58.000 0.017 0.000 1.400 87 F CB -0.839 38.168 39.000 0.012 0.000 1.117 87 F HN 0.745 nan 8.300 nan 0.000 0.587 88 C N 1.594 121.007 119.300 0.188 0.000 2.638 88 C HA 0.095 4.555 4.460 0.000 0.000 0.410 88 C C 0.899 175.948 174.990 0.099 0.000 1.404 88 C CA -1.330 57.770 59.018 0.136 0.000 1.651 88 C CB -0.915 26.900 27.740 0.125 0.000 2.495 88 C HN 0.551 nan 8.230 nan 0.000 0.606 89 E N 3.444 123.694 120.200 0.083 0.000 2.481 89 E HA -0.015 4.335 4.350 0.000 0.000 0.240 89 E C 0.743 177.361 176.600 0.030 0.000 1.193 89 E CA 1.380 57.810 56.400 0.049 0.000 0.955 89 E CB -0.134 29.590 29.700 0.040 0.000 1.006 89 E HN 0.992 nan 8.360 nan 0.000 0.483 90 D N 2.746 123.155 120.400 0.015 0.000 3.825 90 D HA -0.226 4.414 4.640 0.000 0.000 0.207 90 D C -0.562 175.770 176.300 0.054 0.000 0.898 90 D CA 1.998 55.980 54.000 -0.030 0.000 2.224 90 D CB -1.095 39.625 40.800 -0.134 0.000 1.182 90 D HN 0.861 nan 8.370 nan 0.000 0.500 91 H N -0.847 118.234 119.070 0.019 0.000 2.967 91 H HA 0.626 5.182 4.556 0.000 0.000 0.318 91 H C -0.601 174.739 175.328 0.021 0.000 1.375 91 H CA -0.742 55.316 56.048 0.018 0.000 1.132 91 H CB 1.725 31.496 29.762 0.015 0.000 1.848 91 H HN 0.935 nan 8.280 nan 0.000 0.524 92 C N -0.070 119.256 119.300 0.044 0.000 3.216 92 C HA 0.204 4.664 4.460 0.000 0.000 0.346 92 C C 0.743 175.674 174.990 -0.098 0.000 1.384 92 C CA -0.507 58.481 59.018 -0.051 0.000 1.208 92 C CB 1.181 28.946 27.740 0.041 0.000 1.483 92 C HN 0.994 nan 8.230 nan 0.000 0.453 93 D N 0.284 120.635 120.400 -0.082 0.000 2.315 93 D HA -0.126 4.514 4.640 0.000 0.000 0.211 93 D C 1.680 177.958 176.300 -0.036 0.000 0.977 93 D CA 1.326 55.286 54.000 -0.067 0.000 0.894 93 D CB 0.022 40.796 40.800 -0.044 0.000 0.910 93 D HN 0.589 nan 8.370 nan 0.000 0.490 94 K N -0.018 120.376 120.400 -0.010 0.000 2.217 94 K HA -0.054 4.266 4.320 0.000 0.000 0.202 94 K C 2.121 178.725 176.600 0.007 0.000 1.051 94 K CA 0.928 57.222 56.287 0.011 0.000 0.952 94 K CB 0.255 32.781 32.500 0.043 0.000 0.736 94 K HN 0.344 nan 8.250 nan 0.000 0.453 95 C N -1.832 117.467 119.300 -0.002 0.000 3.449 95 C HA 0.281 4.741 4.460 0.000 0.000 0.404 95 C C 0.853 175.826 174.990 -0.029 0.000 1.383 95 C CA -0.410 58.606 59.018 -0.003 0.000 1.936 95 C CB -0.095 27.663 27.740 0.030 0.000 2.738 95 C HN 0.160 nan 8.230 nan 0.000 0.663 96 S N 0.049 115.716 115.700 -0.056 0.000 2.651 96 S HA 0.810 5.280 4.470 0.000 0.000 0.279 96 S C -1.298 173.238 174.600 -0.107 0.000 1.148 96 S CA -0.410 57.747 58.200 -0.071 0.000 0.837 96 S CB 1.565 64.736 63.200 -0.048 0.000 1.138 96 S HN 0.480 nan 8.310 nan 0.000 0.478 97 V N 1.249 121.115 119.914 -0.081 0.000 2.459 97 V HA 0.640 4.760 4.120 0.000 0.000 0.295 97 V C -0.496 175.554 176.094 -0.073 0.000 1.029 97 V CA -0.713 61.536 62.300 -0.085 0.000 0.874 97 V CB 1.382 33.158 31.823 -0.079 0.000 0.985 97 V HN 0.811 nan 8.190 nan 0.000 0.438 98 V N 5.814 125.682 119.914 -0.078 0.000 2.483 98 V HA 0.581 4.701 4.120 0.000 0.000 0.295 98 V C -0.145 175.933 176.094 -0.026 0.000 1.035 98 V CA -0.463 61.810 62.300 -0.046 0.000 0.896 98 V CB 1.624 33.416 31.823 -0.052 0.000 0.986 98 V HN 0.661 nan 8.190 nan 0.000 0.447 99 L N 2.988 124.206 121.223 -0.008 0.000 2.333 99 L HA 0.775 5.115 4.340 0.000 0.000 0.263 99 L C -0.078 176.795 176.870 0.006 0.000 1.014 99 L CA -0.516 54.323 54.840 -0.002 0.000 0.820 99 L CB 2.487 44.544 42.059 -0.002 0.000 1.352 99 L HN 0.570 nan 8.230 nan 0.000 0.421 100 T N 1.058 115.618 114.554 0.009 0.000 2.905 100 T HA 0.831 5.181 4.350 0.000 0.000 0.283 100 T C -1.178 173.529 174.700 0.010 0.000 1.031 100 T CA -0.673 61.433 62.100 0.010 0.000 1.002 100 T CB 2.373 71.248 68.868 0.011 0.000 1.200 100 T HN 0.359 nan 8.240 nan 0.000 0.560 101 L N 1.334 122.561 121.223 0.007 0.000 2.982 101 L HA 0.363 4.703 4.340 0.000 0.000 0.262 101 L C -2.009 174.859 176.870 -0.003 0.000 0.932 101 L CA -0.132 54.712 54.840 0.006 0.000 1.058 101 L CB 1.709 43.769 42.059 0.002 0.000 1.665 101 L HN 0.729 nan 8.230 nan 0.000 0.499 102 Q N 3.148 122.950 119.800 0.004 0.000 2.315 102 Q HA 0.958 5.298 4.340 0.000 0.000 0.273 102 Q C -1.325 174.682 176.000 0.011 0.000 1.053 102 Q CA -0.475 55.322 55.803 -0.009 0.000 0.817 102 Q CB 2.609 31.343 28.738 -0.006 0.000 1.326 102 Q HN 0.803 nan 8.270 nan 0.000 0.423 103 A N 2.125 124.940 122.820 -0.009 0.000 2.515 103 A HA 0.886 5.206 4.320 0.000 0.000 0.298 103 A C -1.956 175.659 177.584 0.053 0.000 1.059 103 A CA -0.469 51.593 52.037 0.041 0.000 0.698 103 A CB 1.302 20.322 19.000 0.034 0.000 1.289 103 A HN 0.671 nan 8.150 nan 0.000 0.404 104 F N 0.441 120.395 119.950 0.007 0.000 2.601 104 F HA 0.561 5.088 4.527 0.000 0.000 0.309 104 F C 0.901 176.704 175.800 0.005 0.000 1.089 104 F CA -0.827 57.175 58.000 0.004 0.000 0.940 104 F CB 2.279 41.282 39.000 0.004 0.000 1.273 104 F HN 0.772 nan 8.300 nan 0.000 0.450 105 G N 2.737 111.813 108.800 0.460 0.000 3.343 105 G HA2 0.146 4.106 3.960 0.000 0.000 0.264 105 G HA3 0.146 4.106 3.960 0.000 0.000 0.264 105 G C 0.334 175.247 174.900 0.021 0.000 0.884 105 G CA -0.111 45.092 45.100 0.170 0.000 1.916 105 G HN 0.586 nan 8.290 nan 0.000 0.618 106 E N 0.948 121.137 120.200 -0.018 0.000 2.015 106 E HA -0.102 4.248 4.350 0.000 0.000 0.191 106 E C 2.237 178.814 176.600 -0.038 0.000 0.991 106 E CA 0.848 57.200 56.400 -0.081 0.000 0.802 106 E CB -0.232 29.427 29.700 -0.069 0.000 0.759 106 E HN 0.467 nan 8.360 nan 0.000 0.447 107 S N 1.703 117.399 115.700 -0.006 0.000 2.560 107 S HA -0.071 4.399 4.470 0.000 0.000 0.323 107 S C 0.445 175.046 174.600 0.003 0.000 1.191 107 S CA -0.135 58.065 58.200 -0.000 0.000 1.231 107 S CB -0.071 63.137 63.200 0.014 0.000 1.224 107 S HN 0.196 nan 8.310 nan 0.000 0.545 108 E N 3.446 123.641 120.200 -0.008 0.000 2.778 108 E HA 0.050 4.400 4.350 0.000 0.000 0.318 108 E C -0.496 176.106 176.600 0.003 0.000 1.309 108 E CA -0.031 56.367 56.400 -0.004 0.000 1.419 108 E CB -0.824 28.869 29.700 -0.011 0.000 1.150 108 E HN 0.834 nan 8.360 nan 0.000 0.492 109 S N 0.769 116.475 115.700 0.011 0.000 2.862 109 S HA 0.022 4.492 4.470 0.000 0.000 0.148 109 S C -0.431 174.182 174.600 0.021 0.000 0.829 109 S CA -0.573 57.635 58.200 0.013 0.000 0.991 109 S CB 0.080 63.286 63.200 0.010 0.000 1.607 109 S HN 0.164 nan 8.310 nan 0.000 0.474 110 T N 1.907 116.475 114.554 0.022 0.000 1.972 110 T HA -0.153 4.197 4.350 0.000 0.000 0.577 110 T C 0.198 174.923 174.700 0.042 0.000 0.896 110 T CA 1.455 63.570 62.100 0.026 0.000 3.068 110 T CB -1.180 67.701 68.868 0.022 0.000 1.801 110 T HN 0.872 nan 8.240 nan 0.000 0.401 111 T N 5.701 120.284 114.554 0.049 0.000 2.771 111 T HA 0.323 4.673 4.350 0.000 0.000 0.291 111 T C 0.723 175.470 174.700 0.079 0.000 0.954 111 T CA -0.602 61.541 62.100 0.070 0.000 1.045 111 T CB 0.696 69.610 68.868 0.077 0.000 0.917 111 T HN 0.526 nan 8.240 nan 0.000 0.484 112 N N 1.323 120.108 118.700 0.142 0.000 2.487 112 N HA 0.516 5.256 4.740 0.000 0.000 0.292 112 N C -0.952 174.679 175.510 0.203 0.000 1.108 112 N CA -0.746 52.394 53.050 0.151 0.000 0.956 112 N CB 1.501 40.165 38.487 0.295 0.000 1.176 112 N HN 0.246 nan 8.380 nan 0.000 0.484 113 V N 2.850 122.761 119.914 -0.005 0.000 2.398 113 V HA 0.370 4.490 4.120 0.000 0.000 0.286 113 V C -1.022 175.009 176.094 -0.105 0.000 1.026 113 V CA -0.437 61.882 62.300 0.032 0.000 0.868 113 V CB 0.135 31.935 31.823 -0.039 0.000 0.982 113 V HN 0.546 nan 8.190 nan 0.000 0.443 114 Y N 1.515 121.811 120.300 -0.007 0.000 2.536 114 Y HA 0.323 4.873 4.550 0.000 0.000 0.347 114 Y C 1.542 177.439 175.900 -0.004 0.000 1.000 114 Y CA -0.547 57.549 58.100 -0.006 0.000 1.051 114 Y CB 2.138 40.597 38.460 -0.002 0.000 1.259 114 Y HN 0.654 nan 8.280 nan 0.000 0.468 115 S N 0.870 116.651 115.700 0.135 0.000 2.402 115 S HA -0.308 4.162 4.470 0.000 0.000 0.233 115 S C 1.673 176.328 174.600 0.091 0.000 1.030 115 S CA 1.817 60.065 58.200 0.079 0.000 1.003 115 S CB -0.519 62.714 63.200 0.056 0.000 0.813 115 S HN 0.827 nan 8.310 nan 0.000 0.477 116 K N 1.574 122.046 120.400 0.119 0.000 2.113 116 K HA -0.186 4.134 4.320 0.000 0.000 0.208 116 K C 1.134 177.774 176.600 0.067 0.000 1.047 116 K CA 1.794 58.128 56.287 0.077 0.000 0.928 116 K CB -0.651 31.876 32.500 0.046 0.000 0.716 116 K HN 0.289 nan 8.250 nan 0.000 0.446 117 D N 1.432 121.883 120.400 0.085 0.000 2.351 117 D HA -0.025 4.616 4.640 0.000 0.000 0.216 117 D C 0.843 177.173 176.300 0.049 0.000 0.968 117 D CA 0.545 54.584 54.000 0.066 0.000 0.899 117 D CB -0.236 40.613 40.800 0.083 0.000 0.907 117 D HN 0.274 nan 8.370 nan 0.000 0.514 118 L N 0.566 121.817 121.223 0.047 0.000 2.499 118 L HA 0.067 4.407 4.340 0.000 0.000 0.281 118 L C 0.212 177.104 176.870 0.037 0.000 1.234 118 L CA -0.030 54.831 54.840 0.034 0.000 0.839 118 L CB 0.490 42.566 42.059 0.029 0.000 1.104 118 L HN -0.248 nan 8.230 nan 0.000 0.500 119 V N 3.265 123.195 119.914 0.028 0.000 2.462 119 V HA 0.301 4.421 4.120 0.000 0.000 0.288 119 V C 0.135 176.241 176.094 0.020 0.000 1.020 119 V CA -0.457 61.860 62.300 0.030 0.000 0.857 119 V CB 1.388 33.227 31.823 0.025 0.000 1.013 119 V HN 0.501 nan 8.190 nan 0.000 0.431 120 I N 4.267 124.851 120.570 0.023 0.000 2.664 120 I HA 0.004 4.174 4.170 0.000 0.000 0.284 120 I C 1.166 177.284 176.117 0.002 0.000 1.154 120 I CA 0.561 61.860 61.300 -0.002 0.000 1.402 120 I CB 1.181 39.169 38.000 -0.019 0.000 1.395 120 I HN 0.449 nan 8.210 nan 0.000 0.545 121 V N 4.603 124.512 119.914 -0.009 0.000 2.690 121 V HA -0.056 4.064 4.120 0.000 0.000 0.240 121 V C 1.178 177.263 176.094 -0.016 0.000 1.078 121 V CA 0.656 62.952 62.300 -0.006 0.000 1.102 121 V CB 0.158 31.979 31.823 -0.003 0.000 0.800 121 V HN 0.874 nan 8.190 nan 0.000 0.479 122 S N 1.679 117.358 115.700 -0.035 0.000 2.576 122 S HA 0.048 4.518 4.470 0.000 0.000 0.272 122 S C 0.096 174.674 174.600 -0.037 0.000 1.352 122 S CA -0.267 57.904 58.200 -0.048 0.000 1.021 122 S CB 0.003 63.151 63.200 -0.087 0.000 0.887 122 S HN 0.516 nan 8.310 nan 0.000 0.542 123 N N 0.974 119.656 118.700 -0.031 0.000 2.434 123 N HA -0.018 4.722 4.740 0.000 0.000 0.268 123 N C 0.463 175.958 175.510 -0.026 0.000 1.256 123 N CA 0.061 53.099 53.050 -0.020 0.000 0.914 123 N CB -0.114 38.364 38.487 -0.013 0.000 1.088 123 N HN 0.742 nan 8.380 nan 0.000 0.478 124 L N 3.856 125.069 121.223 -0.018 0.000 2.633 124 L HA -0.036 4.304 4.340 0.000 0.000 0.235 124 L C 0.713 177.577 176.870 -0.011 0.000 1.163 124 L CA 0.252 55.077 54.840 -0.025 0.000 0.859 124 L CB -0.272 41.784 42.059 -0.006 0.000 0.973 124 L HN 0.790 nan 8.230 nan 0.000 0.451 125 M N -0.551 119.045 119.600 -0.006 0.000 2.811 125 M HA -0.219 4.261 4.480 0.000 0.000 0.164 125 M C 0.894 177.199 176.300 0.008 0.000 0.665 125 M CA 1.226 56.525 55.300 -0.001 0.000 0.594 125 M CB -2.671 29.925 32.600 -0.006 0.000 2.167 125 M HN 0.505 nan 8.290 nan 0.000 0.367 126 G N 2.203 111.013 108.800 0.017 0.000 2.587 126 G HA2 -0.134 3.826 3.960 0.000 0.000 0.245 126 G HA3 -0.134 3.826 3.960 0.000 0.000 0.245 126 G C -0.080 174.836 174.900 0.027 0.000 0.959 126 G CA 0.408 45.525 45.100 0.027 0.000 1.268 126 G HN 1.069 nan 8.290 nan 0.000 0.448 127 R N 0.276 120.800 120.500 0.040 0.000 4.599 127 R HA 0.162 4.502 4.340 0.000 0.000 0.243 127 R C -0.812 175.522 176.300 0.057 0.000 1.010 127 R CA -1.178 54.944 56.100 0.037 0.000 1.340 127 R CB -0.002 30.307 30.300 0.015 0.000 1.223 127 R HN 0.191 nan 8.270 nan 0.000 0.609 128 N N 3.216 121.964 118.700 0.080 0.000 2.394 128 N HA 0.122 4.862 4.740 0.000 0.000 0.282 128 N C -0.793 174.755 175.510 0.063 0.000 1.351 128 N CA 0.831 53.959 53.050 0.130 0.000 0.936 128 N CB -0.058 38.490 38.487 0.103 0.000 1.274 128 N HN 0.544 nan 8.380 nan 0.000 0.489 129 I N 0.311 120.869 120.570 -0.020 0.000 2.752 129 I HA 0.194 4.365 4.170 0.000 0.000 0.290 129 I C 0.705 176.635 176.117 -0.311 0.000 1.507 129 I CA -0.506 60.729 61.300 -0.109 0.000 1.038 129 I CB 1.841 39.796 38.000 -0.076 0.000 1.390 129 I HN 0.488 nan 8.210 nan 0.000 0.435 130 G N 3.492 112.161 108.800 -0.220 0.000 2.195 130 G HA2 -0.192 3.768 3.960 0.000 0.000 0.246 130 G HA3 -0.192 3.768 3.960 0.000 0.000 0.246 130 G C 0.093 174.846 174.900 -0.245 0.000 0.984 130 G CA -0.279 44.675 45.100 -0.243 0.000 0.633 130 G HN 0.651 nan 8.290 nan 0.000 0.525 131 H N 1.250 120.327 119.070 0.011 0.000 2.864 131 H HA 0.331 4.887 4.556 0.000 0.000 0.281 131 H C -2.308 173.028 175.328 0.014 0.000 1.093 131 H CA -1.915 54.140 56.048 0.012 0.000 1.453 131 H CB 0.836 30.604 29.762 0.010 0.000 1.462 131 H HN 0.065 nan 8.280 nan 0.000 0.480 132 P HA -0.122 nan 4.420 nan 0.000 0.231 132 P C 0.275 177.618 177.300 0.071 0.000 1.210 132 P CA 0.029 63.172 63.100 0.071 0.000 1.332 132 P CB -0.487 31.252 31.700 0.065 0.000 1.594 133 I N 3.407 124.016 120.570 0.066 0.000 3.252 133 I HA -0.196 3.974 4.170 0.000 0.000 0.331 133 I C 0.951 177.095 176.117 0.045 0.000 1.237 133 I CA 1.239 62.572 61.300 0.055 0.000 1.436 133 I CB -0.756 37.270 38.000 0.044 0.000 1.338 133 I HN 0.310 nan 8.210 nan 0.000 0.512 134 I N 7.560 128.154 120.570 0.041 0.000 2.418 134 I HA 0.220 4.390 4.170 0.000 0.000 0.287 134 I C 0.456 176.591 176.117 0.029 0.000 1.008 134 I CA -0.367 60.955 61.300 0.037 0.000 1.104 134 I CB 1.591 39.611 38.000 0.034 0.000 1.264 134 I HN 0.559 nan 8.210 nan 0.000 0.438 135 Q N 3.586 123.404 119.800 0.030 0.000 2.115 135 Q HA 0.163 4.504 4.340 0.000 0.000 0.249 135 Q C -0.471 175.545 176.000 0.027 0.000 0.830 135 Q CA -0.325 55.493 55.803 0.026 0.000 1.104 135 Q CB 1.074 29.827 28.738 0.025 0.000 1.207 135 Q HN 0.554 nan 8.270 nan 0.000 0.464 136 D N 0.692 121.111 120.400 0.031 0.000 2.329 136 D HA 0.073 4.713 4.640 0.000 0.000 0.246 136 D C 0.598 176.910 176.300 0.020 0.000 1.111 136 D CA 0.196 54.217 54.000 0.035 0.000 0.941 136 D CB 1.293 42.122 40.800 0.048 0.000 1.169 136 D HN -0.021 nan 8.370 nan 0.000 0.441 137 K N 1.257 121.669 120.400 0.019 0.000 2.005 137 K HA -0.092 4.229 4.320 0.000 0.000 0.206 137 K C 1.454 178.053 176.600 -0.002 0.000 1.044 137 K CA 1.010 57.303 56.287 0.010 0.000 0.942 137 K CB 0.051 32.558 32.500 0.012 0.000 0.727 137 K HN 0.324 nan 8.250 nan 0.000 0.439 138 E N 0.054 120.249 120.200 -0.008 0.000 2.512 138 E HA 0.078 4.428 4.350 0.000 0.000 0.195 138 E C 0.130 176.702 176.600 -0.048 0.000 1.083 138 E CA 0.337 56.718 56.400 -0.031 0.000 0.873 138 E CB 0.298 29.970 29.700 -0.047 0.000 0.897 138 E HN 0.477 nan 8.360 nan 0.000 0.514 139 G N 1.338 110.122 108.800 -0.027 0.000 2.353 139 G HA2 -0.294 3.666 3.960 0.000 0.000 0.294 139 G HA3 -0.294 3.666 3.960 0.000 0.000 0.294 139 G C 0.309 175.179 174.900 -0.051 0.000 1.077 139 G CA 0.393 45.477 45.100 -0.027 0.000 1.098 139 G HN 0.280 nan 8.290 nan 0.000 0.511 140 N N 0.046 118.731 118.700 -0.025 0.000 2.430 140 N HA 0.197 4.937 4.740 0.000 0.000 0.235 140 N C 1.372 177.001 175.510 0.199 0.000 1.108 140 N CA 0.813 53.844 53.050 -0.031 0.000 0.834 140 N CB 0.241 38.560 38.487 -0.281 0.000 1.430 140 N HN 1.608 nan 8.380 nan 0.000 0.463 141 G N 2.222 111.122 108.800 0.167 0.000 3.153 141 G HA2 -0.186 3.774 3.960 0.000 0.000 0.345 141 G HA3 -0.186 3.774 3.960 0.000 0.000 0.345 141 G C 0.199 175.179 174.900 0.134 0.000 0.281 141 G CA 0.389 45.569 45.100 0.133 0.000 1.226 141 G HN 0.432 nan 8.290 nan 0.000 0.571 142 V N 2.226 122.181 119.914 0.069 0.000 4.923 142 V HA -0.220 3.900 4.120 0.000 0.000 0.378 142 V C 0.742 176.788 176.094 -0.081 0.000 0.678 142 V CA 0.926 63.227 62.300 0.001 0.000 1.503 142 V CB -1.116 30.705 31.823 -0.002 0.000 1.812 142 V HN 2.136 nan 8.190 nan 0.000 0.469 143 L N 5.670 126.779 121.223 -0.190 0.000 2.565 143 L HA 0.287 4.627 4.340 0.000 0.000 0.275 143 L C 1.112 177.809 176.870 -0.289 0.000 1.137 143 L CA 0.645 55.207 54.840 -0.463 0.000 0.915 143 L CB 0.148 41.950 42.059 -0.428 0.000 1.232 143 L HN 0.491 nan 8.230 nan 0.000 0.473 144 I N 3.843 124.254 120.570 -0.265 0.000 2.094 144 I HA -0.145 4.025 4.170 0.000 0.000 0.234 144 I C 1.070 177.079 176.117 -0.181 0.000 1.063 144 I CA 1.729 62.931 61.300 -0.163 0.000 1.328 144 I CB -0.036 37.898 38.000 -0.111 0.000 1.058 144 I HN 0.872 nan 8.210 nan 0.000 0.400 145 C N -1.110 118.072 119.300 -0.197 0.000 3.306 145 C HA 0.468 4.928 4.460 0.000 0.000 0.335 145 C C -1.266 173.632 174.990 -0.154 0.000 1.382 145 C CA -1.233 57.671 59.018 -0.189 0.000 1.254 145 C CB 1.315 28.932 27.740 -0.206 0.000 1.555 145 C HN 0.243 nan 8.230 nan 0.000 0.463 146 K N 1.053 121.375 120.400 -0.130 0.000 2.258 146 K HA 0.961 5.281 4.320 0.000 0.000 0.236 146 K C -0.946 175.620 176.600 -0.056 0.000 1.008 146 K CA -0.567 55.673 56.287 -0.078 0.000 0.869 146 K CB 1.742 34.202 32.500 -0.066 0.000 1.171 146 K HN 0.891 nan 8.250 nan 0.000 0.447 147 L N -2.734 118.477 121.223 -0.020 0.000 2.710 147 L HA 0.573 4.913 4.340 0.000 0.000 0.260 147 L C -0.336 176.547 176.870 0.021 0.000 0.993 147 L CA -1.266 53.573 54.840 -0.003 0.000 0.877 147 L CB 1.824 43.887 42.059 0.008 0.000 1.461 147 L HN 0.542 nan 8.230 nan 0.000 0.413 148 R N 0.613 121.130 120.500 0.028 0.000 1.177 148 R HA 0.405 4.745 4.340 0.000 0.000 0.084 148 R C 1.073 177.407 176.300 0.056 0.000 1.117 148 R CA -0.027 56.093 56.100 0.034 0.000 2.033 148 R CB 0.251 30.566 30.300 0.024 0.000 0.945 148 R HN 0.789 nan 8.270 nan 0.000 0.717 149 K N -0.445 119.985 120.400 0.049 0.000 1.987 149 K HA -0.039 4.281 4.320 0.000 0.000 0.222 149 K C 1.528 178.193 176.600 0.109 0.000 1.029 149 K CA 1.450 57.766 56.287 0.049 0.000 1.011 149 K CB -0.681 31.837 32.500 0.030 0.000 0.769 149 K HN 0.585 nan 8.250 nan 0.000 0.444 150 G N 2.100 110.984 108.800 0.141 0.000 3.424 150 G HA2 -0.030 3.930 3.960 0.000 0.000 0.263 150 G HA3 -0.030 3.930 3.960 0.000 0.000 0.263 150 G C -0.204 174.885 174.900 0.314 0.000 1.310 150 G CA -0.160 45.128 45.100 0.313 0.000 1.089 150 G HN 0.197 nan 8.290 nan 0.000 0.534 151 Q N 0.718 120.642 119.800 0.207 0.000 2.304 151 Q HA 0.243 4.583 4.340 0.000 0.000 0.260 151 Q C -0.464 175.519 176.000 -0.027 0.000 0.965 151 Q CA 0.337 56.181 55.803 0.068 0.000 0.898 151 Q CB 1.773 30.538 28.738 0.044 0.000 1.196 151 Q HN 0.508 nan 8.270 nan 0.000 0.402 152 E N 2.383 122.457 120.200 -0.209 0.000 2.312 152 E HA 0.570 4.920 4.350 0.000 0.000 0.267 152 E C -1.789 174.672 176.600 -0.231 0.000 0.894 152 E CA -0.901 55.245 56.400 -0.423 0.000 0.773 152 E CB 1.569 30.818 29.700 -0.751 0.000 1.241 152 E HN 0.341 nan 8.360 nan 0.000 0.432 153 L N 3.194 124.297 121.223 -0.199 0.000 2.541 153 L HA 0.430 4.770 4.340 0.000 0.000 0.266 153 L C -1.701 175.108 176.870 -0.101 0.000 0.966 153 L CA -0.219 54.549 54.840 -0.121 0.000 0.871 153 L CB 1.318 43.326 42.059 -0.084 0.000 1.232 153 L HN 0.382 nan 8.230 nan 0.000 0.408 154 K N 6.118 126.465 120.400 -0.087 0.000 2.358 154 K HA 0.719 5.039 4.320 0.000 0.000 0.260 154 K C -1.266 175.311 176.600 -0.038 0.000 0.956 154 K CA -0.572 55.678 56.287 -0.061 0.000 0.834 154 K CB 1.833 34.294 32.500 -0.065 0.000 1.102 154 K HN 0.522 nan 8.250 nan 0.000 0.431 155 L N 0.669 121.877 121.223 -0.025 0.000 2.183 155 L HA 0.659 4.999 4.340 0.000 0.000 0.253 155 L C -0.327 176.541 176.870 -0.002 0.000 1.048 155 L CA -1.017 53.815 54.840 -0.013 0.000 0.890 155 L CB 2.405 44.457 42.059 -0.012 0.000 1.476 155 L HN 0.503 nan 8.230 nan 0.000 0.455 156 T N 0.056 114.613 114.554 0.006 0.000 3.842 156 T HA 0.250 4.600 4.350 0.000 0.000 0.336 156 T C -1.037 173.677 174.700 0.023 0.000 0.900 156 T CA -0.375 61.735 62.100 0.017 0.000 1.022 156 T CB 0.794 69.676 68.868 0.024 0.000 1.068 156 T HN 0.450 nan 8.240 nan 0.000 0.464 157 C N 2.697 122.010 119.300 0.021 0.000 2.366 157 C HA 0.828 5.288 4.460 0.000 0.000 0.345 157 C C 0.347 175.360 174.990 0.039 0.000 1.209 157 C CA -0.561 58.472 59.018 0.025 0.000 2.050 157 C CB 0.920 28.666 27.740 0.010 0.000 2.359 157 C HN 0.725 nan 8.230 nan 0.000 0.527 158 V N 2.847 122.796 119.914 0.059 0.000 2.380 158 V HA 0.479 4.599 4.120 0.000 0.000 0.272 158 V C 0.377 176.522 176.094 0.085 0.000 1.011 158 V CA -0.294 62.056 62.300 0.085 0.000 0.826 158 V CB 0.604 32.537 31.823 0.183 0.000 1.040 158 V HN 1.042 nan 8.190 nan 0.000 0.441 159 A N 4.939 127.792 122.820 0.056 0.000 2.401 159 A HA 0.722 5.042 4.320 0.000 0.000 0.259 159 A C 0.221 177.858 177.584 0.088 0.000 1.103 159 A CA -0.050 52.038 52.037 0.085 0.000 0.789 159 A CB 0.537 19.570 19.000 0.056 0.000 1.035 159 A HN 0.781 nan 8.150 nan 0.000 0.491 160 K N 1.020 121.511 120.400 0.151 0.000 2.279 160 K HA 0.368 4.688 4.320 0.000 0.000 0.238 160 K C 0.447 177.014 176.600 -0.056 0.000 1.084 160 K CA -1.010 55.305 56.287 0.046 0.000 0.885 160 K CB 0.981 33.510 32.500 0.049 0.000 1.319 160 K HN 0.564 nan 8.250 nan 0.000 0.494 161 K N 0.751 120.965 120.400 -0.311 0.000 2.037 161 K HA -0.062 4.258 4.320 0.000 0.000 0.224 161 K C 0.171 176.157 176.600 -1.023 0.000 0.963 161 K CA 2.069 57.964 56.287 -0.653 0.000 1.063 161 K CB -0.960 30.831 32.500 -1.181 0.000 0.779 161 K HN 0.845 nan 8.250 nan 0.000 0.512 162 G N -0.282 107.708 108.800 -1.349 0.000 2.731 162 G HA2 -0.081 3.879 3.960 0.000 0.000 0.686 162 G HA3 -0.081 3.879 3.960 0.000 0.000 0.686 162 G C -0.410 173.862 174.900 -1.045 0.000 1.395 162 G CA -0.166 43.789 45.100 -1.909 0.000 0.870 162 G HN 1.000 nan 8.290 nan 0.000 0.591 163 I N -1.836 118.504 120.570 -0.384 0.000 2.969 163 I HA 0.798 4.968 4.170 0.000 0.000 0.307 163 I C 1.123 177.437 176.117 0.328 0.000 1.149 163 I CA -0.805 60.551 61.300 0.093 0.000 1.008 163 I CB 1.509 39.548 38.000 0.065 0.000 1.232 163 I HN 1.429 nan 8.210 nan 0.000 0.435 164 A N 2.892 125.882 122.820 0.283 0.000 2.084 164 A HA -0.161 4.159 4.320 0.000 0.000 0.221 164 A C 2.014 179.706 177.584 0.180 0.000 1.161 164 A CA 1.719 53.895 52.037 0.232 0.000 0.653 164 A CB -0.700 18.379 19.000 0.130 0.000 0.802 164 A HN 0.844 nan 8.150 nan 0.000 0.457 165 K N -0.814 119.676 120.400 0.151 0.000 2.148 165 K HA -0.105 4.215 4.320 0.000 0.000 0.204 165 K C 1.829 178.520 176.600 0.152 0.000 1.050 165 K CA 1.294 57.647 56.287 0.110 0.000 0.942 165 K CB -0.054 32.489 32.500 0.072 0.000 0.724 165 K HN 0.580 nan 8.250 nan 0.000 0.446 166 E N -0.800 119.547 120.200 0.245 0.000 2.230 166 E HA -0.034 4.316 4.350 0.000 0.000 0.192 166 E C 0.002 176.884 176.600 0.469 0.000 0.987 166 E CA 0.504 57.100 56.400 0.327 0.000 0.841 166 E CB 0.430 30.336 29.700 0.343 0.000 0.783 166 E HN 0.244 nan 8.360 nan 0.000 0.481 167 H N -2.917 116.351 119.070 0.329 0.000 2.929 167 H HA 0.097 4.653 4.556 0.000 0.000 0.268 167 H C -0.239 175.148 175.328 0.099 0.000 1.333 167 H CA 0.376 56.514 56.048 0.149 0.000 1.422 167 H CB 0.856 30.628 29.762 0.017 0.000 1.897 167 H HN -0.046 nan 8.280 nan 0.000 0.491 168 A N 3.836 126.439 122.820 -0.362 0.000 1.902 168 A HA -0.204 4.117 4.320 0.000 0.000 0.217 168 A C 2.159 179.711 177.584 -0.053 0.000 1.181 168 A CA 1.945 53.885 52.037 -0.161 0.000 0.623 168 A CB -0.685 18.172 19.000 -0.237 0.000 0.818 168 A HN 0.750 nan 8.150 nan 0.000 0.443 169 K N -1.596 118.787 120.400 -0.028 0.000 2.207 169 K HA -0.221 4.099 4.320 0.000 0.000 0.208 169 K C 0.520 176.959 176.600 -0.269 0.000 1.046 169 K CA 1.649 57.806 56.287 -0.216 0.000 0.929 169 K CB -0.515 31.727 32.500 -0.430 0.000 0.720 169 K HN 0.647 nan 8.250 nan 0.000 0.463 170 W N 2.288 123.646 121.300 0.097 0.000 3.040 170 W HA 0.338 4.998 4.660 0.000 0.000 0.444 170 W C 0.004 176.542 176.519 0.032 0.000 0.793 170 W CA -0.460 56.912 57.345 0.045 0.000 2.104 170 W CB -0.261 29.223 29.460 0.040 0.000 1.060 170 W HN 0.149 nan 8.180 nan 0.000 0.842 171 G N 2.266 111.153 108.800 0.146 0.000 2.468 171 G HA2 0.332 4.292 3.960 0.000 0.000 0.315 171 G HA3 0.332 4.292 3.960 0.000 0.000 0.315 171 G C -1.467 173.481 174.900 0.079 0.000 1.203 171 G CA -0.888 44.273 45.100 0.101 0.000 0.962 171 G HN -0.153 nan 8.290 nan 0.000 0.476 172 P HA 0.065 nan 4.420 nan 0.000 0.239 172 P C 1.784 179.116 177.300 0.053 0.000 1.188 172 P CA 0.578 63.717 63.100 0.066 0.000 0.794 172 P CB 0.767 32.508 31.700 0.069 0.000 0.937 173 A N 1.710 124.560 122.820 0.051 0.000 1.852 173 A HA -0.015 4.305 4.320 0.000 0.000 0.217 173 A C 2.125 179.730 177.584 0.035 0.000 1.215 173 A CA 3.593 55.656 52.037 0.043 0.000 0.641 173 A CB -1.502 17.520 19.000 0.036 0.000 0.838 173 A HN 0.329 nan 8.150 nan 0.000 0.450 174 A N -3.037 119.798 122.820 0.025 0.000 1.475 174 A HA 0.270 4.590 4.320 0.000 0.000 0.222 174 A C 1.117 178.710 177.584 0.015 0.000 0.487 174 A CA 2.226 54.274 52.037 0.018 0.000 1.107 174 A CB -1.682 17.331 19.000 0.023 0.000 1.460 174 A HN 2.725 nan 8.150 nan 0.000 0.719 175 A N -1.372 121.461 122.820 0.021 0.000 1.985 175 A HA 0.552 4.872 4.320 0.000 0.000 0.278 175 A C -0.652 176.947 177.584 0.027 0.000 0.983 175 A CA 0.128 52.177 52.037 0.019 0.000 0.910 175 A CB -0.367 18.641 19.000 0.014 0.000 0.978 175 A HN 1.393 nan 8.150 nan 0.000 0.336 176 I N 1.647 122.236 120.570 0.031 0.000 2.783 176 I HA 0.470 4.640 4.170 0.000 0.000 0.312 176 I C 0.594 176.748 176.117 0.061 0.000 0.988 176 I CA -0.539 60.789 61.300 0.048 0.000 1.182 176 I CB 1.636 39.673 38.000 0.061 0.000 1.368 176 I HN 0.718 nan 8.210 nan 0.000 0.511 177 E N 2.376 122.620 120.200 0.075 0.000 2.249 177 E HA 0.615 4.965 4.350 0.000 0.000 0.263 177 E C -1.573 175.180 176.600 0.256 0.000 0.950 177 E CA -0.640 55.821 56.400 0.102 0.000 0.827 177 E CB 2.779 32.493 29.700 0.023 0.000 1.220 177 E HN 0.271 nan 8.360 nan 0.000 0.411 178 F N 0.769 120.736 119.950 0.028 0.000 2.654 178 F HA 0.286 4.813 4.527 0.000 0.000 0.314 178 F C -1.331 174.539 175.800 0.117 0.000 1.116 178 F CA -0.310 57.751 58.000 0.101 0.000 1.017 178 F CB 1.849 40.921 39.000 0.121 0.000 1.285 178 F HN 0.522 nan 8.300 nan 0.000 0.448 179 E N 3.852 123.994 120.200 -0.097 0.000 2.393 179 E HA 0.459 4.809 4.350 0.000 0.000 0.282 179 E C -2.160 174.462 176.600 0.037 0.000 1.096 179 E CA -0.632 55.729 56.400 -0.065 0.000 0.866 179 E CB 2.201 31.820 29.700 -0.135 0.000 1.232 179 E HN 0.573 nan 8.360 nan 0.000 0.431 180 Y N 0.437 120.672 120.300 -0.108 0.000 2.641 180 Y HA 0.483 5.033 4.550 0.000 0.000 0.333 180 Y C -0.660 175.157 175.900 -0.138 0.000 1.174 180 Y CA -0.746 57.282 58.100 -0.121 0.000 1.057 180 Y CB 0.950 39.239 38.460 -0.286 0.000 1.322 180 Y HN 0.574 nan 8.280 nan 0.000 0.457 181 D N 2.173 122.590 120.400 0.029 0.000 2.737 181 D HA -0.134 4.507 4.640 0.000 0.000 0.238 181 D C -1.572 174.652 176.300 -0.126 0.000 1.157 181 D CA 0.921 54.914 54.000 -0.010 0.000 0.694 181 D CB 0.025 40.829 40.800 0.005 0.000 1.021 181 D HN 0.570 nan 8.370 nan 0.000 0.420 182 P HA -0.166 nan 4.420 nan 0.000 0.225 182 P C 0.939 177.952 177.300 -0.477 0.000 1.141 182 P CA 1.293 64.125 63.100 -0.446 0.000 0.774 182 P CB -0.170 31.146 31.700 -0.640 0.000 0.760 183 W N -1.367 119.887 121.300 -0.075 0.000 2.901 183 W HA 0.241 4.902 4.660 0.000 0.000 0.281 183 W C 0.476 176.999 176.519 0.006 0.000 1.167 183 W CA -0.031 57.288 57.345 -0.044 0.000 1.506 183 W CB -0.405 29.038 29.460 -0.028 0.000 0.985 183 W HN -0.098 nan 8.180 nan 0.000 0.590 184 N N 0.814 119.636 118.700 0.203 0.000 2.858 184 N HA -0.191 4.549 4.740 0.000 0.000 0.247 184 N C 0.310 175.964 175.510 0.240 0.000 1.092 184 N CA 0.710 53.872 53.050 0.187 0.000 0.675 184 N CB -1.162 37.498 38.487 0.287 0.000 0.959 184 N HN 0.140 nan 8.380 nan 0.000 0.558 185 K N -0.342 120.179 120.400 0.202 0.000 2.504 185 K HA 0.017 4.337 4.320 0.000 0.000 0.195 185 K C 0.963 177.696 176.600 0.222 0.000 1.036 185 K CA 0.708 57.106 56.287 0.184 0.000 0.984 185 K CB 0.269 32.814 32.500 0.074 0.000 0.788 185 K HN 0.256 nan 8.250 nan 0.000 0.488 186 L N 0.352 121.720 121.223 0.242 0.000 2.515 186 L HA 0.116 4.456 4.340 0.000 0.000 0.223 186 L C 0.399 177.583 176.870 0.524 0.000 1.079 186 L CA 0.689 55.734 54.840 0.342 0.000 0.857 186 L CB -0.047 42.116 42.059 0.173 0.000 1.050 186 L HN 0.030 nan 8.230 nan 0.000 0.476 187 K N -0.639 119.996 120.400 0.392 0.000 3.291 187 K HA -0.245 4.075 4.320 0.000 0.000 0.290 187 K C 0.697 177.452 176.600 0.258 0.000 1.235 187 K CA 0.483 56.941 56.287 0.285 0.000 0.848 187 K CB -1.901 30.714 32.500 0.192 0.000 1.295 187 K HN 0.489 nan 8.250 nan 0.000 0.497 188 H N -0.307 118.818 119.070 0.092 0.000 2.568 188 H HA -0.042 4.514 4.556 0.000 0.000 0.281 188 H C 0.559 175.853 175.328 -0.057 0.000 1.028 188 H CA 0.895 56.976 56.048 0.054 0.000 1.199 188 H CB 0.338 30.166 29.762 0.111 0.000 1.352 188 H HN 0.233 nan 8.280 nan 0.000 0.605 189 T N -0.864 113.672 114.554 -0.031 0.000 2.841 189 T HA 0.120 4.470 4.350 0.000 0.000 0.296 189 T C -0.418 174.147 174.700 -0.226 0.000 1.166 189 T CA -0.793 61.156 62.100 -0.251 0.000 1.007 189 T CB 2.587 71.084 68.868 -0.619 0.000 1.253 189 T HN 0.036 nan 8.240 nan 0.000 0.511 190 D N 0.846 121.091 120.400 -0.259 0.000 2.879 190 D HA 0.217 4.857 4.640 0.000 0.000 0.351 190 D C -0.786 175.480 176.300 -0.058 0.000 1.239 190 D CA -0.381 53.558 54.000 -0.102 0.000 0.771 190 D CB -0.009 40.757 40.800 -0.057 0.000 1.176 190 D HN 0.470 nan 8.370 nan 0.000 0.496 191 Y N 0.015 120.313 120.300 -0.004 0.000 2.995 191 Y HA -0.242 4.308 4.550 0.000 0.000 0.381 191 Y C 0.715 176.776 175.900 0.269 0.000 1.186 191 Y CA 0.401 58.588 58.100 0.145 0.000 1.592 191 Y CB 0.007 38.551 38.460 0.140 0.000 1.061 191 Y HN 0.319 nan 8.280 nan 0.000 0.566 192 W N 7.994 129.558 121.300 0.439 0.000 2.345 192 W HA 0.410 5.070 4.660 0.000 0.000 0.308 192 W C -1.089 175.599 176.519 0.282 0.000 1.273 192 W CA -0.877 56.588 57.345 0.201 0.000 1.243 192 W CB 0.202 29.786 29.460 0.206 0.000 1.260 192 W HN 0.403 nan 8.180 nan 0.000 0.509 193 Y N 2.881 123.162 120.300 -0.032 0.000 2.524 193 Y HA 0.489 5.039 4.550 0.000 0.000 0.347 193 Y C 0.380 176.005 175.900 -0.460 0.000 1.005 193 Y CA -2.460 55.588 58.100 -0.087 0.000 1.025 193 Y CB 1.048 39.555 38.460 0.079 0.000 1.275 193 Y HN 0.554 nan 8.280 nan 0.000 0.460 194 E N 0.608 120.773 120.200 -0.059 0.000 2.102 194 E HA -0.018 4.332 4.350 0.000 0.000 0.190 194 E C 0.450 177.002 176.600 -0.080 0.000 0.971 194 E CA 1.201 57.517 56.400 -0.141 0.000 0.821 194 E CB 0.323 29.998 29.700 -0.040 0.000 0.777 194 E HN 0.763 nan 8.360 nan 0.000 0.460 195 Q N -0.418 119.316 119.800 -0.109 0.000 2.013 195 Q HA 0.133 4.473 4.340 0.000 0.000 0.158 195 Q C -0.631 175.131 176.000 -0.396 0.000 0.517 195 Q CA 0.102 55.776 55.803 -0.215 0.000 0.753 195 Q CB 0.705 29.374 28.738 -0.115 0.000 1.005 195 Q HN -0.082 nan 8.270 nan 0.000 0.393 196 D N 0.300 120.572 120.400 -0.213 0.000 2.317 196 D HA 0.150 4.790 4.640 0.000 0.000 0.234 196 D C 0.474 176.747 176.300 -0.046 0.000 1.112 196 D CA 0.197 54.086 54.000 -0.185 0.000 0.840 196 D CB 1.439 42.190 40.800 -0.081 0.000 1.078 196 D HN 0.351 nan 8.370 nan 0.000 0.486 197 S N 3.377 119.072 115.700 -0.007 0.000 2.351 197 S HA -0.236 4.234 4.470 0.000 0.000 0.220 197 S C 2.098 176.819 174.600 0.202 0.000 1.035 197 S CA 1.054 59.456 58.200 0.338 0.000 1.031 197 S CB -0.440 63.028 63.200 0.446 0.000 0.928 197 S HN 0.554 nan 8.310 nan 0.000 0.433 198 A N 1.975 124.845 122.820 0.083 0.000 2.076 198 A HA -0.118 4.202 4.320 0.000 0.000 0.220 198 A C 2.166 179.799 177.584 0.081 0.000 1.160 198 A CA 1.617 53.691 52.037 0.063 0.000 0.653 198 A CB -0.492 18.536 19.000 0.047 0.000 0.801 198 A HN 0.595 nan 8.150 nan 0.000 0.455 199 K N -0.794 119.647 120.400 0.069 0.000 2.017 199 K HA -0.036 4.284 4.320 0.000 0.000 0.207 199 K C 2.007 178.650 176.600 0.071 0.000 1.035 199 K CA 1.238 57.558 56.287 0.054 0.000 0.947 199 K CB -0.237 32.276 32.500 0.021 0.000 0.749 199 K HN 0.361 nan 8.250 nan 0.000 0.443 200 E N 0.238 120.479 120.200 0.069 0.000 2.114 200 E HA -0.178 4.172 4.350 0.000 0.000 0.199 200 E C -0.109 176.492 176.600 0.001 0.000 1.008 200 E CA 1.285 57.694 56.400 0.015 0.000 0.810 200 E CB -0.091 29.614 29.700 0.009 0.000 0.739 200 E HN 0.240 nan 8.360 nan 0.000 0.456 201 W N 1.448 122.809 121.300 0.102 0.000 2.387 201 W HA 0.235 4.895 4.660 0.000 0.000 0.310 201 W C -1.931 174.597 176.519 0.016 0.000 1.181 201 W CA -2.516 54.881 57.345 0.087 0.000 1.333 201 W CB 0.631 30.164 29.460 0.122 0.000 1.286 201 W HN -0.061 nan 8.180 nan 0.000 0.455 202 P HA -0.071 nan 4.420 nan 0.000 0.267 202 P C -0.244 177.107 177.300 0.084 0.000 1.200 202 P CA 0.059 63.250 63.100 0.151 0.000 0.772 202 P CB 0.657 32.432 31.700 0.125 0.000 0.855 203 Q N 0.645 120.440 119.800 -0.009 0.000 2.237 203 Q HA 0.451 4.791 4.340 0.000 0.000 0.219 203 Q C -0.147 175.754 176.000 -0.165 0.000 0.999 203 Q CA -0.514 55.206 55.803 -0.139 0.000 0.959 203 Q CB 0.690 29.338 28.738 -0.150 0.000 1.173 203 Q HN 0.608 nan 8.270 nan 0.000 0.527 204 S N -0.759 114.765 115.700 -0.293 0.000 2.568 204 S HA 0.260 4.730 4.470 0.000 0.000 0.302 204 S C 0.349 174.805 174.600 -0.240 0.000 1.082 204 S CA -0.836 57.211 58.200 -0.256 0.000 1.009 204 S CB 1.655 64.662 63.200 -0.323 0.000 1.069 204 S HN 0.807 nan 8.310 nan 0.000 0.500 205 K N 1.259 121.557 120.400 -0.169 0.000 2.218 205 K HA -0.139 4.181 4.320 0.000 0.000 0.205 205 K C 0.781 177.313 176.600 -0.113 0.000 1.046 205 K CA 1.613 57.843 56.287 -0.096 0.000 0.933 205 K CB -0.356 32.102 32.500 -0.070 0.000 0.728 205 K HN 0.636 nan 8.250 nan 0.000 0.454 206 N N 0.355 118.861 118.700 -0.325 0.000 2.461 206 N HA -0.049 4.691 4.740 0.000 0.000 0.188 206 N C 1.367 176.661 175.510 -0.360 0.000 1.134 206 N CA 0.623 53.367 53.050 -0.511 0.000 0.878 206 N CB -0.133 37.670 38.487 -1.141 0.000 0.972 206 N HN 0.294 nan 8.380 nan 0.000 0.456 207 C N 1.392 120.471 119.300 -0.370 0.000 2.429 207 C HA -0.077 4.383 4.460 0.000 0.000 0.277 207 C C 2.454 177.499 174.990 0.092 0.000 1.262 207 C CA 0.411 59.151 59.018 -0.464 0.000 1.733 207 C CB -0.788 26.495 27.740 -0.762 0.000 2.010 207 C HN 0.518 nan 8.230 nan 0.000 0.483 208 E N 0.343 120.628 120.200 0.142 0.000 2.048 208 E HA -0.256 4.094 4.350 0.000 0.000 0.202 208 E C 1.394 178.106 176.600 0.186 0.000 1.021 208 E CA 1.730 58.227 56.400 0.161 0.000 0.825 208 E CB -0.491 29.244 29.700 0.058 0.000 0.756 208 E HN 0.760 nan 8.360 nan 0.000 0.454 209 Y N 0.894 121.250 120.300 0.093 0.000 2.749 209 Y HA 0.103 4.653 4.550 0.000 0.000 0.321 209 Y C 0.245 176.256 175.900 0.184 0.000 1.195 209 Y CA 0.530 58.721 58.100 0.152 0.000 1.338 209 Y CB -0.387 38.220 38.460 0.245 0.000 1.017 209 Y HN 0.019 nan 8.280 nan 0.000 0.517 210 E N -0.123 120.277 120.200 0.334 0.000 2.321 210 E HA 0.112 4.462 4.350 0.000 0.000 0.281 210 E C -1.375 175.437 176.600 0.354 0.000 0.910 210 E CA -0.744 55.846 56.400 0.316 0.000 0.770 210 E CB 1.161 31.062 29.700 0.334 0.000 1.225 210 E HN 0.016 nan 8.360 nan 0.000 0.417 211 D N 4.734 125.239 120.400 0.175 0.000 2.586 211 D HA 0.001 4.641 4.640 0.000 0.000 0.234 211 D C -2.110 174.089 176.300 -0.168 0.000 1.132 211 D CA -0.294 53.727 54.000 0.036 0.000 0.860 211 D CB 0.576 41.361 40.800 -0.025 0.000 1.159 211 D HN 0.174 nan 8.370 nan 0.000 0.490 212 P HA -0.026 nan 4.420 nan 0.000 0.273 212 P C -1.599 175.167 177.300 -0.890 0.000 1.258 212 P CA -0.657 61.718 63.100 -1.207 0.000 0.802 212 P CB 0.006 31.233 31.700 -0.790 0.000 1.040 213 P HA -0.256 nan 4.420 nan 0.000 0.203 213 P C -0.365 176.773 177.300 -0.270 0.000 0.968 213 P CA 1.534 64.369 63.100 -0.443 0.000 0.904 213 P CB -0.087 31.410 31.700 -0.337 0.000 0.646 214 N N -1.115 117.461 118.700 -0.206 0.000 4.580 214 N HA -0.073 4.667 4.740 0.000 0.000 0.285 214 N C 0.678 176.139 175.510 -0.082 0.000 0.847 214 N CA 0.315 53.285 53.050 -0.133 0.000 0.695 214 N CB -1.170 37.245 38.487 -0.119 0.000 1.575 214 N HN 0.176 nan 8.380 nan 0.000 0.638 215 E N 0.974 121.134 120.200 -0.067 0.000 2.119 215 E HA -0.291 4.059 4.350 0.000 0.000 0.221 215 E C 1.868 178.457 176.600 -0.017 0.000 1.062 215 E CA 2.382 58.762 56.400 -0.033 0.000 0.894 215 E CB -0.413 29.270 29.700 -0.028 0.000 0.785 215 E HN 0.718 nan 8.360 nan 0.000 0.472 216 G N 2.646 111.433 108.800 -0.023 0.000 2.839 216 G HA2 -0.326 3.634 3.960 0.000 0.000 0.221 216 G HA3 -0.326 3.634 3.960 0.000 0.000 0.221 216 G C 0.287 175.183 174.900 -0.006 0.000 1.271 216 G CA 1.247 46.338 45.100 -0.014 0.000 0.789 216 G HN 0.276 nan 8.290 nan 0.000 0.659 217 D N 2.231 122.621 120.400 -0.016 0.000 2.795 217 D HA 0.054 4.694 4.640 0.000 0.000 0.221 217 D C -1.416 174.896 176.300 0.019 0.000 1.108 217 D CA -0.055 53.937 54.000 -0.012 0.000 0.832 217 D CB 0.100 40.879 40.800 -0.035 0.000 1.183 217 D HN 0.133 nan 8.370 nan 0.000 0.503 218 P HA 0.142 nan 4.420 nan 0.000 0.339 218 P C -0.346 177.041 177.300 0.146 0.000 1.413 218 P CA -0.353 62.798 63.100 0.085 0.000 0.833 218 P CB 0.311 32.055 31.700 0.073 0.000 2.004 219 F N 0.023 119.984 119.950 0.018 0.000 2.469 219 F HA 0.314 4.841 4.527 0.000 0.000 0.332 219 F C -0.309 175.483 175.800 -0.013 0.000 1.103 219 F CA -1.077 56.940 58.000 0.028 0.000 0.979 219 F CB 0.846 39.892 39.000 0.077 0.000 1.137 219 F HN 0.026 nan 8.300 nan 0.000 0.463 220 D N 5.059 124.882 120.400 -0.962 0.000 2.365 220 D HA 0.035 4.675 4.640 0.000 0.000 0.237 220 D C 0.100 175.804 176.300 -0.992 0.000 1.190 220 D CA -0.069 53.444 54.000 -0.811 0.000 0.867 220 D CB 0.455 40.931 40.800 -0.540 0.000 1.050 220 D HN 0.588 nan 8.370 nan 0.000 0.491 221 Y N 2.277 122.354 120.300 -0.371 0.000 2.457 221 Y HA 0.367 4.917 4.550 0.000 0.000 0.263 221 Y C 1.075 176.951 175.900 -0.040 0.000 1.164 221 Y CA -0.246 57.801 58.100 -0.088 0.000 1.274 221 Y CB 0.075 38.614 38.460 0.132 0.000 1.097 221 Y HN 0.150 nan 8.280 nan 0.000 0.523 222 K N 0.908 121.266 120.400 -0.070 0.000 2.358 222 K HA 0.460 4.780 4.320 0.000 0.000 0.200 222 K C 0.520 177.107 176.600 -0.022 0.000 1.030 222 K CA 0.145 56.448 56.287 0.027 0.000 1.097 222 K CB 0.488 32.946 32.500 -0.070 0.000 0.862 222 K HN 0.264 nan 8.250 nan 0.000 0.534 223 A N 1.988 124.758 122.820 -0.085 0.000 2.546 223 A HA -0.019 4.301 4.320 0.000 0.000 0.243 223 A C 0.138 177.740 177.584 0.029 0.000 1.063 223 A CA 0.593 52.592 52.037 -0.063 0.000 0.757 223 A CB 0.207 19.134 19.000 -0.122 0.000 0.991 223 A HN 0.210 nan 8.150 nan 0.000 0.503 224 Q N 0.128 119.938 119.800 0.017 0.000 3.274 224 Q HA 0.720 5.060 4.340 0.000 0.000 0.303 224 Q C -0.624 175.374 176.000 -0.003 0.000 1.005 224 Q CA -0.805 55.024 55.803 0.043 0.000 0.831 224 Q CB 2.004 30.768 28.738 0.044 0.000 1.538 224 Q HN 0.909 nan 8.270 nan 0.000 0.481 225 A N 1.340 124.155 122.820 -0.008 0.000 2.291 225 A HA 0.563 4.883 4.320 0.000 0.000 0.311 225 A C -1.312 176.199 177.584 -0.121 0.000 1.224 225 A CA -0.461 51.499 52.037 -0.129 0.000 0.821 225 A CB 0.575 19.454 19.000 -0.201 0.000 1.172 225 A HN 0.525 nan 8.150 nan 0.000 0.494 226 D N 1.095 121.272 120.400 -0.371 0.000 2.645 226 D HA 0.635 5.275 4.640 0.000 0.000 0.228 226 D C -0.984 174.908 176.300 -0.679 0.000 1.148 226 D CA 0.294 54.103 54.000 -0.318 0.000 0.860 226 D CB 1.889 42.638 40.800 -0.085 0.000 1.548 226 D HN 0.582 nan 8.370 nan 0.000 0.460 227 T N 0.697 114.937 114.554 -0.523 0.000 0.732 227 T HA -0.146 4.204 4.350 0.000 0.000 0.754 227 T C -1.056 173.099 174.700 -0.909 0.000 0.989 227 T CA 0.148 61.946 62.100 -0.504 0.000 3.981 227 T CB -1.270 67.382 68.868 -0.360 0.000 2.250 227 T HN 0.279 nan 8.240 nan 0.000 0.392 228 F N 2.606 122.339 119.950 -0.361 0.000 2.539 228 F HA 0.528 5.055 4.527 0.000 0.000 0.318 228 F C -0.236 175.313 175.800 -0.417 0.000 1.135 228 F CA -1.385 56.420 58.000 -0.324 0.000 0.915 228 F CB 1.219 40.005 39.000 -0.356 0.000 1.176 228 F HN 0.446 nan 8.300 nan 0.000 0.440 229 Y N 3.675 123.892 120.300 -0.140 0.000 2.650 229 Y HA 0.503 5.053 4.550 0.000 0.000 0.343 229 Y C 0.298 176.046 175.900 -0.253 0.000 1.078 229 Y CA -0.847 57.130 58.100 -0.205 0.000 1.356 229 Y CB 0.047 38.361 38.460 -0.243 0.000 1.204 229 Y HN 0.480 nan 8.280 nan 0.000 0.508 230 M N 1.711 121.129 119.600 -0.302 0.000 2.513 230 M HA 0.356 4.836 4.480 0.000 0.000 0.291 230 M C -0.157 175.799 176.300 -0.573 0.000 1.190 230 M CA -0.606 54.471 55.300 -0.372 0.000 0.960 230 M CB 1.294 33.669 32.600 -0.374 0.000 1.517 230 M HN 0.521 nan 8.290 nan 0.000 0.499 231 N N 0.232 118.727 118.700 -0.341 0.000 2.824 231 N HA 0.241 4.981 4.740 0.000 0.000 0.224 231 N C -1.983 173.481 175.510 -0.077 0.000 1.418 231 N CA -0.207 52.703 53.050 -0.233 0.000 0.743 231 N CB 0.807 39.221 38.487 -0.121 0.000 1.395 231 N HN 0.369 nan 8.380 nan 0.000 0.548 232 V N 1.869 121.775 119.914 -0.014 0.000 2.425 232 V HA 0.072 4.192 4.120 0.000 0.000 0.276 232 V C 1.190 177.328 176.094 0.073 0.000 1.017 232 V CA 0.322 62.679 62.300 0.095 0.000 1.062 232 V CB 0.281 32.236 31.823 0.219 0.000 0.997 232 V HN 0.592 nan 8.190 nan 0.000 0.476 233 E N 2.442 122.673 120.200 0.052 0.000 4.495 233 E HA 0.592 4.942 4.350 0.000 0.000 0.377 233 E C 0.164 176.795 176.600 0.051 0.000 1.395 233 E CA -0.089 56.337 56.400 0.043 0.000 2.229 233 E CB 1.097 30.815 29.700 0.031 0.000 1.608 233 E HN 0.690 nan 8.360 nan 0.000 0.797 234 S N -1.942 113.783 115.700 0.042 0.000 2.686 234 S HA 0.117 4.587 4.470 0.000 0.000 0.273 234 S C -0.445 174.176 174.600 0.034 0.000 1.060 234 S CA -0.229 57.996 58.200 0.042 0.000 0.845 234 S CB 0.770 63.998 63.200 0.047 0.000 1.086 234 S HN 0.234 nan 8.310 nan 0.000 0.461 235 V N 0.738 120.672 119.914 0.033 0.000 3.645 235 V HA 0.726 4.846 4.120 0.000 0.000 0.275 235 V C 1.548 177.660 176.094 0.029 0.000 1.356 235 V CA 0.893 63.209 62.300 0.027 0.000 1.051 235 V CB -0.475 31.361 31.823 0.022 0.000 0.828 235 V HN 1.814 nan 8.190 nan 0.000 0.441 236 G N 1.316 110.137 108.800 0.035 0.000 2.083 236 G HA2 -0.279 3.681 3.960 0.000 0.000 0.199 236 G HA3 -0.279 3.681 3.960 0.000 0.000 0.199 236 G C 1.194 176.119 174.900 0.042 0.000 2.367 236 G CA 0.529 45.651 45.100 0.037 0.000 1.555 236 G HN 0.932 nan 8.290 nan 0.000 0.490 237 S N 0.526 116.252 115.700 0.044 0.000 2.654 237 S HA -0.281 4.189 4.470 0.000 0.000 0.329 237 S C 1.142 175.770 174.600 0.047 0.000 1.311 237 S CA 2.096 60.325 58.200 0.048 0.000 1.122 237 S CB -0.468 62.765 63.200 0.054 0.000 1.159 237 S HN 1.113 nan 8.310 nan 0.000 0.443 238 I N 2.001 122.599 120.570 0.046 0.000 2.569 238 I HA 0.419 4.589 4.170 0.000 0.000 0.296 238 I C -2.826 173.316 176.117 0.042 0.000 1.028 238 I CA -2.889 58.436 61.300 0.042 0.000 1.082 238 I CB 2.437 40.463 38.000 0.043 0.000 1.264 238 I HN -0.027 nan 8.210 nan 0.000 0.429 239 P HA 0.035 nan 4.420 nan 0.000 0.271 239 P C 0.997 178.324 177.300 0.044 0.000 1.220 239 P CA -0.199 62.924 63.100 0.038 0.000 0.768 239 P CB 0.701 32.421 31.700 0.033 0.000 0.848 240 V N 2.742 122.686 119.914 0.050 0.000 2.495 240 V HA -0.322 3.798 4.120 0.000 0.000 0.260 240 V C 1.902 178.039 176.094 0.071 0.000 1.097 240 V CA 2.433 64.771 62.300 0.064 0.000 1.105 240 V CB -1.223 30.641 31.823 0.068 0.000 0.678 240 V HN 0.672 nan 8.190 nan 0.000 0.469 241 D N -0.598 119.835 120.400 0.054 0.000 2.120 241 D HA -0.183 4.457 4.640 0.000 0.000 0.202 241 D C 1.969 178.286 176.300 0.028 0.000 0.972 241 D CA 0.981 55.005 54.000 0.041 0.000 0.837 241 D CB -0.409 40.407 40.800 0.026 0.000 0.989 241 D HN 0.406 nan 8.370 nan 0.000 0.469 242 Q N 0.710 120.527 119.800 0.029 0.000 2.124 242 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 242 Q C 2.584 178.602 176.000 0.030 0.000 0.977 242 Q CA 0.670 56.487 55.803 0.024 0.000 0.850 242 Q CB -0.522 28.231 28.738 0.025 0.000 0.901 242 Q HN 0.289 nan 8.270 nan 0.000 0.429 243 V N 0.701 120.642 119.914 0.045 0.000 3.284 243 V HA -0.135 3.985 4.120 0.000 0.000 0.273 243 V C 1.929 178.059 176.094 0.060 0.000 1.178 243 V CA 0.955 63.288 62.300 0.055 0.000 1.177 243 V CB -0.421 31.442 31.823 0.067 0.000 0.793 243 V HN 0.075 nan 8.190 nan 0.000 0.536 244 V N -1.113 118.827 119.914 0.044 0.000 3.090 244 V HA 0.008 4.128 4.120 0.000 0.000 0.237 244 V C 2.112 178.195 176.094 -0.018 0.000 1.209 244 V CA 1.211 63.526 62.300 0.025 0.000 1.209 244 V CB 0.950 32.778 31.823 0.009 0.000 0.971 244 V HN 0.387 nan 8.190 nan 0.000 0.477 245 V N -0.149 119.754 119.914 -0.020 0.000 2.323 245 V HA -0.116 4.004 4.120 0.000 0.000 0.244 245 V C 2.375 178.462 176.094 -0.012 0.000 1.041 245 V CA 1.630 63.914 62.300 -0.027 0.000 1.025 245 V CB -1.121 30.688 31.823 -0.022 0.000 0.656 245 V HN 0.368 nan 8.190 nan 0.000 0.451 246 R N 1.259 121.760 120.500 0.001 0.000 2.159 246 R HA -0.053 4.287 4.340 0.000 0.000 0.237 246 R C 2.443 178.749 176.300 0.009 0.000 1.131 246 R CA 1.417 57.522 56.100 0.008 0.000 0.982 246 R CB -0.794 29.516 30.300 0.016 0.000 0.868 246 R HN 0.658 nan 8.270 nan 0.000 0.453 247 G N 1.413 110.219 108.800 0.010 0.000 2.404 247 G HA2 -0.196 3.764 3.960 0.000 0.000 0.214 247 G HA3 -0.196 3.764 3.960 0.000 0.000 0.214 247 G C 1.423 176.321 174.900 -0.003 0.000 1.189 247 G CA 0.374 45.481 45.100 0.011 0.000 0.789 247 G HN 0.150 nan 8.290 nan 0.000 0.533 248 I N 0.957 121.518 120.570 -0.016 0.000 2.423 248 I HA -0.150 4.020 4.170 0.000 0.000 0.254 248 I C 2.276 178.381 176.117 -0.020 0.000 1.151 248 I CA 1.460 62.743 61.300 -0.028 0.000 1.421 248 I CB -0.133 37.840 38.000 -0.046 0.000 1.079 248 I HN 0.176 nan 8.210 nan 0.000 0.431 249 D N 0.313 120.706 120.400 -0.013 0.000 2.255 249 D HA -0.106 4.534 4.640 0.000 0.000 0.224 249 D C 2.074 178.372 176.300 -0.004 0.000 0.997 249 D CA 1.648 55.642 54.000 -0.009 0.000 0.906 249 D CB -0.144 40.653 40.800 -0.005 0.000 1.047 249 D HN 0.054 nan 8.370 nan 0.000 0.458 250 T N 1.402 115.957 114.554 0.002 0.000 2.564 250 T HA -0.294 4.056 4.350 0.000 0.000 0.264 250 T C 1.964 176.664 174.700 -0.001 0.000 1.100 250 T CA 1.979 64.083 62.100 0.006 0.000 1.171 250 T CB -0.915 67.962 68.868 0.015 0.000 0.863 250 T HN 0.210 nan 8.240 nan 0.000 0.430 251 L N 0.972 122.192 121.223 -0.004 0.000 1.965 251 L HA -0.288 4.052 4.340 0.000 0.000 0.226 251 L C 2.722 179.585 176.870 -0.013 0.000 1.083 251 L CA 2.680 57.514 54.840 -0.010 0.000 0.790 251 L CB -0.816 41.235 42.059 -0.014 0.000 0.898 251 L HN 0.374 nan 8.230 nan 0.000 0.439 252 Q N -0.537 119.255 119.800 -0.014 0.000 2.124 252 Q HA -0.369 3.971 4.340 0.000 0.000 0.215 252 Q C 2.180 178.172 176.000 -0.013 0.000 1.015 252 Q CA 2.951 58.745 55.803 -0.015 0.000 0.890 252 Q CB -0.192 28.537 28.738 -0.015 0.000 0.966 252 Q HN 0.605 nan 8.270 nan 0.000 0.412 253 K N 0.139 120.533 120.400 -0.011 0.000 2.020 253 K HA -0.202 4.118 4.320 0.000 0.000 0.212 253 K C 2.218 178.810 176.600 -0.014 0.000 1.050 253 K CA 1.975 58.255 56.287 -0.011 0.000 0.929 253 K CB -0.160 32.335 32.500 -0.008 0.000 0.714 253 K HN 0.193 nan 8.250 nan 0.000 0.443 254 K N 0.691 121.082 120.400 -0.015 0.000 2.001 254 K HA -0.158 4.162 4.320 0.000 0.000 0.214 254 K C 1.997 178.587 176.600 -0.017 0.000 1.050 254 K CA 1.833 58.109 56.287 -0.018 0.000 0.934 254 K CB -0.468 32.022 32.500 -0.017 0.000 0.718 254 K HN -0.051 nan 8.250 nan 0.000 0.443 255 V N 1.024 120.929 119.914 -0.016 0.000 2.764 255 V HA -0.287 3.833 4.120 0.000 0.000 0.261 255 V C 2.067 178.153 176.094 -0.014 0.000 1.108 255 V CA 1.990 64.281 62.300 -0.015 0.000 1.129 255 V CB -1.016 30.797 31.823 -0.015 0.000 0.701 255 V HN 0.409 nan 8.190 nan 0.000 0.495 256 A N 0.521 123.333 122.820 -0.014 0.000 1.973 256 A HA -0.007 4.313 4.320 0.000 0.000 0.210 256 A C 2.423 179.999 177.584 -0.014 0.000 1.200 256 A CA 1.046 53.076 52.037 -0.013 0.000 0.707 256 A CB -0.486 18.507 19.000 -0.012 0.000 0.862 256 A HN 0.625 nan 8.150 nan 0.000 0.461 257 S N 0.515 116.205 115.700 -0.017 0.000 2.420 257 S HA -0.206 4.264 4.470 0.000 0.000 0.237 257 S C 1.622 176.211 174.600 -0.018 0.000 1.023 257 S CA 1.682 59.870 58.200 -0.020 0.000 0.991 257 S CB -0.683 62.502 63.200 -0.025 0.000 0.792 257 S HN 0.271 nan 8.310 nan 0.000 0.488 258 I N 1.526 122.086 120.570 -0.016 0.000 2.226 258 I HA -0.078 4.092 4.170 0.000 0.000 0.245 258 I C 2.397 178.506 176.117 -0.013 0.000 1.100 258 I CA 0.828 62.119 61.300 -0.015 0.000 1.374 258 I CB -0.668 37.324 38.000 -0.013 0.000 1.057 258 I HN 0.271 nan 8.210 nan 0.000 0.413 259 L N -0.657 120.559 121.223 -0.012 0.000 1.994 259 L HA -0.185 4.155 4.340 0.000 0.000 0.208 259 L C 2.500 179.364 176.870 -0.010 0.000 1.071 259 L CA 1.549 56.383 54.840 -0.010 0.000 0.745 259 L CB -1.581 40.472 42.059 -0.009 0.000 0.892 259 L HN 0.260 nan 8.230 nan 0.000 0.431 260 L N 0.485 121.701 121.223 -0.012 0.000 2.064 260 L HA -0.242 4.098 4.340 0.000 0.000 0.216 260 L C 2.521 179.383 176.870 -0.012 0.000 1.077 260 L CA 2.267 57.099 54.840 -0.012 0.000 0.766 260 L CB -0.834 41.216 42.059 -0.015 0.000 0.890 260 L HN 0.238 nan 8.230 nan 0.000 0.435 261 A N -1.197 121.615 122.820 -0.014 0.000 1.930 261 A HA -0.054 4.266 4.320 0.000 0.000 0.215 261 A C 2.208 179.786 177.584 -0.011 0.000 1.176 261 A CA 1.353 53.382 52.037 -0.013 0.000 0.632 261 A CB -0.680 18.311 19.000 -0.015 0.000 0.819 261 A HN 0.482 nan 8.150 nan 0.000 0.445 262 L N -0.509 120.708 121.223 -0.010 0.000 2.265 262 L HA -0.146 4.194 4.340 0.000 0.000 0.215 262 L C 2.563 179.428 176.870 -0.007 0.000 1.117 262 L CA 1.483 56.318 54.840 -0.008 0.000 0.782 262 L CB -0.738 41.316 42.059 -0.008 0.000 0.914 262 L HN 0.358 nan 8.230 nan 0.000 0.441 263 T N -1.021 113.528 114.554 -0.008 0.000 2.739 263 T HA -0.133 4.217 4.350 0.000 0.000 0.249 263 T C 1.788 176.484 174.700 -0.007 0.000 1.050 263 T CA 0.859 62.955 62.100 -0.007 0.000 1.165 263 T CB -0.162 68.702 68.868 -0.007 0.000 0.872 263 T HN 0.294 nan 8.240 nan 0.000 0.411 264 Q N 0.703 120.499 119.800 -0.008 0.000 2.197 264 Q HA -0.207 4.133 4.340 0.000 0.000 0.211 264 Q C 2.228 178.224 176.000 -0.007 0.000 0.993 264 Q CA 1.764 57.562 55.803 -0.008 0.000 0.883 264 Q CB -0.439 28.293 28.738 -0.010 0.000 0.916 264 Q HN 0.430 nan 8.270 nan 0.000 0.418 265 M N 0.425 120.021 119.600 -0.008 0.000 2.159 265 M HA -0.208 4.272 4.480 0.000 0.000 0.263 265 M C 0.990 177.287 176.300 -0.006 0.000 1.063 265 M CA 1.527 56.823 55.300 -0.007 0.000 1.110 265 M CB 0.122 32.718 32.600 -0.008 0.000 1.374 265 M HN 0.151 nan 8.290 nan 0.000 0.411 266 D N -0.451 119.945 120.400 -0.006 0.000 2.085 266 D HA -0.160 4.480 4.640 0.000 0.000 0.199 266 D C 1.998 178.295 176.300 -0.004 0.000 0.981 266 D CA 1.078 55.075 54.000 -0.005 0.000 0.834 266 D CB -0.577 40.220 40.800 -0.004 0.000 0.992 266 D HN 0.335 nan 8.370 nan 0.000 0.457 267 Q N 1.285 121.082 119.800 -0.004 0.000 2.182 267 Q HA -0.138 4.202 4.340 0.000 0.000 0.213 267 Q C 0.491 176.489 176.000 -0.004 0.000 1.000 267 Q CA 1.004 56.805 55.803 -0.004 0.000 0.889 267 Q CB -0.813 27.923 28.738 -0.004 0.000 0.932 267 Q HN 0.483 nan 8.270 nan 0.000 0.415 268 D N 1.202 121.599 120.400 -0.004 0.000 2.349 268 D HA 0.090 4.730 4.640 0.000 0.000 0.239 268 D C 0.356 176.654 176.300 -0.004 0.000 1.315 268 D CA 0.266 54.263 54.000 -0.004 0.000 0.937 268 D CB 0.418 41.215 40.800 -0.005 0.000 1.133 268 D HN -0.171 nan 8.370 nan 0.000 0.489 269 K N -0.149 120.249 120.400 -0.003 0.000 3.482 269 K HA -0.104 4.216 4.320 0.000 0.000 0.971 269 K C -0.072 176.526 176.600 -0.003 0.000 1.565 269 K CA 0.442 56.727 56.287 -0.003 0.000 1.237 269 K CB -1.198 31.300 32.500 -0.003 0.000 3.260 269 K HN 0.698 nan 8.250 nan 0.000 0.126 270 V N 0.000 119.912 119.914 -0.002 0.000 2.409 270 V HA 0.000 4.120 4.120 0.000 0.000 0.244 270 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 270 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 270 V HN 0.000 nan 8.190 nan 0.000 0.556