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 1ye9_1_A DATA FIRST_RESID 75 DATA SEQUENCE SENYALTTNQ GVRIADDQNS LRAGSRGPTL LEDFILREKI THFDHERIPE DATA SEQUENCE RIVHARGSAA HGYFQPYKSL SDITKADFLS DPNKITPVFV RFSTVQGGAG DATA SEQUENCE SADTVRDIRG FATKFYTEEG IFDLVGNNTP IFFIQDAHKF PDFVHAVKPE DATA SEQUENCE PHWAIPQGQS AHDTFWDYVS LQPETLHNVM WAMSDRGIPR SYRTMEGFGI DATA SEQUENCE HTFRLINAEG KATFVRFHWK PLA 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 75 S HA 0.000 nan 4.470 nan 0.000 0.327 75 S C 0.000 174.577 174.600 -0.039 0.000 1.055 75 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 75 S CB 0.000 63.200 63.200 0.000 0.000 0.593 76 E N 2.371 122.540 120.200 -0.052 0.000 2.279 76 E HA 0.460 5.789 4.350 1.631 0.000 0.252 76 E C -1.545 174.857 176.600 -0.331 0.000 0.894 76 E CA -0.294 55.999 56.400 -0.178 0.000 0.785 76 E CB 0.519 30.127 29.700 -0.153 0.000 1.237 76 E HN 0.485 nan 8.360 nan 0.000 0.418 77 N N 4.533 123.046 118.700 -0.311 0.000 2.416 77 N HA 0.162 5.880 4.740 1.631 0.000 0.265 77 N C -0.967 174.337 175.510 -0.343 0.000 1.195 77 N CA -0.018 52.892 53.050 -0.234 0.000 0.943 77 N CB 0.385 38.793 38.487 -0.133 0.000 1.115 77 N HN 0.384 nan 8.380 nan 0.000 0.481 78 Y N 0.753 121.049 120.300 -0.008 0.000 2.549 78 Y HA 0.522 6.051 4.550 1.631 0.000 0.339 78 Y C 0.426 176.321 175.900 -0.008 0.000 1.053 78 Y CA -1.261 56.835 58.100 -0.008 0.000 1.105 78 Y CB 1.053 39.507 38.460 -0.009 0.000 1.258 78 Y HN 0.411 nan 8.280 nan 0.000 0.478 79 A N 1.724 124.649 122.820 0.176 0.000 2.445 79 A HA 0.359 5.658 4.320 1.631 0.000 0.242 79 A C -0.663 176.963 177.584 0.069 0.000 1.075 79 A CA -0.381 51.710 52.037 0.091 0.000 0.777 79 A CB -0.037 19.003 19.000 0.067 0.000 1.013 79 A HN 0.676 nan 8.150 nan 0.000 0.493 80 L N 2.984 124.230 121.223 0.038 0.000 2.367 80 L HA 0.540 5.859 4.340 1.631 0.000 0.275 80 L C 0.650 177.523 176.870 0.004 0.000 1.129 80 L CA 1.198 56.047 54.840 0.015 0.000 0.839 80 L CB 0.438 42.500 42.059 0.004 0.000 1.133 80 L HN 0.951 nan 8.230 nan 0.000 0.453 81 T N 0.428 114.977 114.554 -0.008 0.000 2.804 81 T HA 0.697 6.026 4.350 1.631 0.000 0.290 81 T C 0.154 174.843 174.700 -0.018 0.000 1.099 81 T CA -0.152 61.943 62.100 -0.008 0.000 1.011 81 T CB 1.004 69.870 68.868 -0.003 0.000 1.291 81 T HN 0.797 nan 8.240 nan 0.000 0.523 82 T N -0.012 114.542 114.554 0.000 0.000 2.770 82 T HA 0.307 5.635 4.350 1.631 0.000 0.281 82 T C 0.952 175.651 174.700 -0.002 0.000 0.981 82 T CA -0.727 61.377 62.100 0.006 0.000 0.955 82 T CB 0.038 68.946 68.868 0.067 0.000 1.060 82 T HN 0.572 nan 8.240 nan 0.000 0.531 83 N N 0.437 119.134 118.700 -0.004 0.000 2.550 83 N HA -0.044 5.675 4.740 1.631 0.000 0.186 83 N C 1.286 176.795 175.510 -0.000 0.000 1.110 83 N CA 0.374 53.410 53.050 -0.024 0.000 0.912 83 N CB -0.048 38.418 38.487 -0.035 0.000 0.968 83 N HN 0.543 nan 8.380 nan 0.000 0.448 84 Q N -0.474 119.344 119.800 0.030 0.000 2.280 84 Q HA 0.192 5.511 4.340 1.631 0.000 0.201 84 Q C 0.671 176.687 176.000 0.025 0.000 0.890 84 Q CA -0.024 55.798 55.803 0.032 0.000 0.947 84 Q CB 0.497 29.267 28.738 0.054 0.000 1.081 84 Q HN 0.351 nan 8.270 nan 0.000 0.502 85 G N 0.694 109.505 108.800 0.017 0.000 2.149 85 G HA2 -0.224 4.715 3.960 1.631 0.000 0.235 85 G HA3 -0.224 4.715 3.960 1.631 0.000 0.235 85 G C -0.102 174.816 174.900 0.030 0.000 1.018 85 G CA 0.129 45.235 45.100 0.010 0.000 0.728 85 G HN 0.210 nan 8.290 nan 0.000 0.508 86 V N 0.810 120.756 119.914 0.054 0.000 2.370 86 V HA 0.466 5.564 4.120 1.631 0.000 0.283 86 V C 1.062 177.189 176.094 0.056 0.000 1.023 86 V CA -0.830 61.516 62.300 0.077 0.000 0.857 86 V CB 1.307 33.222 31.823 0.154 0.000 0.985 86 V HN 0.442 nan 8.190 nan 0.000 0.443 87 R N 4.141 124.667 120.500 0.045 0.000 2.543 87 R HA 0.416 5.735 4.340 1.631 0.000 0.277 87 R C -0.494 175.815 176.300 0.016 0.000 1.074 87 R CA -0.043 56.074 56.100 0.028 0.000 1.076 87 R CB 0.593 30.910 30.300 0.028 0.000 0.993 87 R HN 0.576 nan 8.270 nan 0.000 0.459 88 I N 2.196 122.764 120.570 -0.003 0.000 2.365 88 I HA 0.127 5.276 4.170 1.631 0.000 0.291 88 I C 0.880 176.986 176.117 -0.019 0.000 1.004 88 I CA 0.126 61.409 61.300 -0.027 0.000 1.311 88 I CB 1.842 39.814 38.000 -0.047 0.000 1.401 88 I HN 0.803 nan 8.210 nan 0.000 0.491 89 A N 4.316 127.123 122.820 -0.022 0.000 1.887 89 A HA 0.050 5.349 4.320 1.631 0.000 0.210 89 A C 0.625 178.197 177.584 -0.021 0.000 1.221 89 A CA 0.817 52.846 52.037 -0.014 0.000 0.635 89 A CB 0.092 19.088 19.000 -0.008 0.000 0.881 89 A HN 0.646 nan 8.150 nan 0.000 0.456 90 D N -0.508 119.872 120.400 -0.032 0.000 2.492 90 D HA 0.417 6.036 4.640 1.631 0.000 0.248 90 D C -1.735 174.537 176.300 -0.048 0.000 1.101 90 D CA -0.325 53.654 54.000 -0.034 0.000 0.840 90 D CB 1.602 42.383 40.800 -0.031 0.000 1.209 90 D HN 0.065 nan 8.370 nan 0.000 0.524 91 D N 2.483 122.857 120.400 -0.043 0.000 2.892 91 D HA 0.134 5.752 4.640 1.631 0.000 0.291 91 D C 0.049 176.322 176.300 -0.045 0.000 1.341 91 D CA 0.010 53.980 54.000 -0.050 0.000 0.844 91 D CB 0.376 41.150 40.800 -0.043 0.000 1.093 91 D HN 0.215 nan 8.370 nan 0.000 0.480 92 Q N -0.637 119.138 119.800 -0.042 0.000 2.126 92 Q HA 0.283 5.602 4.340 1.631 0.000 0.233 92 Q C -0.254 175.723 176.000 -0.038 0.000 0.788 92 Q CA -0.015 55.765 55.803 -0.038 0.000 0.968 92 Q CB 1.014 29.734 28.738 -0.030 0.000 1.163 92 Q HN 0.177 nan 8.270 nan 0.000 0.471 93 N N 0.414 119.090 118.700 -0.041 0.000 2.494 93 N HA 0.362 6.080 4.740 1.631 0.000 0.270 93 N C -0.866 174.619 175.510 -0.043 0.000 1.285 93 N CA -0.282 52.746 53.050 -0.037 0.000 0.812 93 N CB 1.903 40.373 38.487 -0.029 0.000 1.557 93 N HN -0.145 nan 8.380 nan 0.000 0.487 94 S N 0.314 115.992 115.700 -0.036 0.000 2.681 94 S HA 0.416 5.865 4.470 1.631 0.000 0.270 94 S C 0.050 174.632 174.600 -0.029 0.000 1.209 94 S CA -0.704 57.474 58.200 -0.036 0.000 0.988 94 S CB 0.912 64.097 63.200 -0.026 0.000 1.006 94 S HN 0.459 nan 8.310 nan 0.000 0.558 95 L N 2.360 123.568 121.223 -0.025 0.000 2.281 95 L HA 0.430 5.749 4.340 1.631 0.000 0.285 95 L C 0.056 176.926 176.870 -0.001 0.000 1.074 95 L CA 0.145 54.978 54.840 -0.010 0.000 0.817 95 L CB -0.132 41.926 42.059 -0.002 0.000 1.168 95 L HN 0.755 nan 8.230 nan 0.000 0.434 96 R N 4.151 124.651 120.500 0.000 0.000 2.905 96 R HA 0.895 6.214 4.340 1.631 0.000 0.260 96 R C -1.065 175.239 176.300 0.006 0.000 1.086 96 R CA -0.961 55.141 56.100 0.003 0.000 0.978 96 R CB 0.984 31.284 30.300 -0.000 0.000 1.215 96 R HN 0.556 nan 8.270 nan 0.000 0.480 97 A N 0.949 123.773 122.820 0.006 0.000 2.506 97 A HA 0.580 5.879 4.320 1.631 0.000 0.320 97 A C 0.501 178.088 177.584 0.004 0.000 1.424 97 A CA 0.185 52.226 52.037 0.007 0.000 1.044 97 A CB -0.729 18.276 19.000 0.008 0.000 1.140 97 A HN 1.148 nan 8.150 nan 0.000 0.538 98 G N 1.711 110.513 108.800 0.003 0.000 2.767 98 G HA2 -0.013 4.925 3.960 1.631 0.000 0.686 98 G HA3 -0.013 4.925 3.960 1.631 0.000 0.686 98 G C 0.608 175.507 174.900 -0.000 0.000 1.213 98 G CA -0.045 45.056 45.100 0.002 0.000 0.803 98 G HN 1.848 nan 8.290 nan 0.000 0.603 99 S N 0.551 116.250 115.700 -0.002 0.000 2.584 99 S HA -0.035 5.414 4.470 1.631 0.000 0.240 99 S C 1.540 176.138 174.600 -0.004 0.000 0.975 99 S CA 1.495 59.693 58.200 -0.003 0.000 0.949 99 S CB 0.165 63.362 63.200 -0.004 0.000 0.761 99 S HN 0.742 nan 8.310 nan 0.000 0.536 100 R N 0.460 120.958 120.500 -0.002 0.000 2.596 100 R HA 0.305 5.623 4.340 1.631 0.000 0.369 100 R C 0.809 177.109 176.300 -0.001 0.000 1.042 100 R CA -0.013 56.086 56.100 -0.002 0.000 1.120 100 R CB 0.700 30.999 30.300 -0.002 0.000 1.353 100 R HN 0.454 nan 8.270 nan 0.000 0.564 101 G N 1.057 109.857 108.800 -0.000 0.000 2.642 101 G HA2 0.431 5.370 3.960 1.631 0.000 0.291 101 G HA3 0.431 5.370 3.960 1.631 0.000 0.291 101 G C -2.546 172.354 174.900 0.001 0.000 1.345 101 G CA -0.962 44.138 45.100 0.001 0.000 1.043 101 G HN -0.079 nan 8.290 nan 0.000 0.528 102 P HA 0.279 nan 4.420 nan 0.000 0.281 102 P C -0.351 176.953 177.300 0.006 0.000 1.249 102 P CA -0.207 62.896 63.100 0.004 0.000 0.810 102 P CB 1.027 32.731 31.700 0.006 0.000 1.008 103 T N 2.412 116.970 114.554 0.006 0.000 2.870 103 T HA 0.255 5.584 4.350 1.631 0.000 0.300 103 T C 0.534 175.242 174.700 0.013 0.000 0.989 103 T CA -0.193 61.911 62.100 0.007 0.000 1.139 103 T CB -0.167 68.704 68.868 0.005 0.000 0.920 103 T HN 0.172 nan 8.240 nan 0.000 0.537 104 L N 3.675 124.908 121.223 0.017 0.000 2.371 104 L HA 0.278 5.596 4.340 1.631 0.000 0.272 104 L C 1.621 178.511 176.870 0.034 0.000 1.124 104 L CA -0.785 54.071 54.840 0.025 0.000 0.816 104 L CB 0.386 42.462 42.059 0.030 0.000 1.129 104 L HN 0.506 nan 8.230 nan 0.000 0.448 105 L N 2.431 123.676 121.223 0.037 0.000 2.191 105 L HA -0.196 5.123 4.340 1.631 0.000 0.212 105 L C 2.163 179.073 176.870 0.066 0.000 1.103 105 L CA 1.706 56.573 54.840 0.045 0.000 0.769 105 L CB -0.512 41.570 42.059 0.038 0.000 0.908 105 L HN 0.795 nan 8.230 nan 0.000 0.438 106 E N -1.636 118.607 120.200 0.071 0.000 2.512 106 E HA -0.099 5.230 4.350 1.631 0.000 0.195 106 E C 0.317 177.019 176.600 0.171 0.000 1.083 106 E CA 0.243 56.708 56.400 0.109 0.000 0.873 106 E CB -0.502 29.250 29.700 0.088 0.000 0.897 106 E HN 0.352 nan 8.360 nan 0.000 0.514 107 D N 1.205 121.670 120.400 0.109 0.000 2.455 107 D HA -0.053 5.566 4.640 1.631 0.000 0.234 107 D C 0.292 176.623 176.300 0.053 0.000 1.224 107 D CA -0.632 53.406 54.000 0.064 0.000 0.999 107 D CB -0.048 40.748 40.800 -0.007 0.000 1.072 107 D HN 0.285 nan 8.370 nan 0.000 0.514 108 F N 2.236 122.194 119.950 0.013 0.000 2.407 108 F HA 0.090 5.596 4.527 1.631 0.000 0.299 108 F C 1.577 177.388 175.800 0.018 0.000 1.097 108 F CA 0.097 58.106 58.000 0.016 0.000 1.422 108 F CB -0.694 38.314 39.000 0.013 0.000 1.067 108 F HN 0.204 nan 8.300 nan 0.000 0.539 109 I N 0.061 120.168 120.570 -0.771 0.000 2.202 109 I HA -0.205 4.944 4.170 1.631 0.000 0.242 109 I C 2.457 178.452 176.117 -0.205 0.000 1.091 109 I CA 0.830 61.814 61.300 -0.527 0.000 1.368 109 I CB -0.538 37.106 38.000 -0.593 0.000 1.058 109 I HN 0.241 nan 8.210 nan 0.000 0.410 110 L N 1.312 122.441 121.223 -0.156 0.000 1.944 110 L HA -0.262 5.057 4.340 1.631 0.000 0.218 110 L C 2.701 179.567 176.870 -0.006 0.000 1.075 110 L CA 2.021 56.823 54.840 -0.064 0.000 0.767 110 L CB -0.626 41.407 42.059 -0.043 0.000 0.890 110 L HN 0.079 nan 8.230 nan 0.000 0.434 111 R N -0.739 119.775 120.500 0.024 0.000 2.105 111 R HA -0.207 5.111 4.340 1.631 0.000 0.239 111 R C 2.270 178.624 176.300 0.089 0.000 1.135 111 R CA 1.559 57.700 56.100 0.067 0.000 0.967 111 R CB -0.478 29.872 30.300 0.083 0.000 0.861 111 R HN 0.585 nan 8.270 nan 0.000 0.442 112 E N 1.171 121.419 120.200 0.080 0.000 2.051 112 E HA -0.244 5.085 4.350 1.631 0.000 0.192 112 E C 1.905 178.574 176.600 0.114 0.000 0.991 112 E CA 1.288 57.748 56.400 0.101 0.000 0.799 112 E CB 0.105 29.856 29.700 0.085 0.000 0.748 112 E HN 0.177 nan 8.360 nan 0.000 0.449 113 K N 0.029 120.470 120.400 0.069 0.000 2.026 113 K HA -0.147 5.152 4.320 1.631 0.000 0.208 113 K C 2.101 178.792 176.600 0.151 0.000 1.048 113 K CA 1.230 57.566 56.287 0.081 0.000 0.929 113 K CB 0.010 32.517 32.500 0.011 0.000 0.713 113 K HN 0.106 nan 8.250 nan 0.000 0.439 114 I N 1.128 121.775 120.570 0.128 0.000 2.233 114 I HA -0.193 4.956 4.170 1.631 0.000 0.243 114 I C 2.175 178.437 176.117 0.242 0.000 1.093 114 I CA 1.414 62.823 61.300 0.181 0.000 1.380 114 I CB -1.476 36.593 38.000 0.116 0.000 1.067 114 I HN 0.208 nan 8.210 nan 0.000 0.413 115 T N -0.064 114.612 114.554 0.204 0.000 2.665 115 T HA -0.265 5.064 4.350 1.631 0.000 0.268 115 T C 1.970 176.842 174.700 0.287 0.000 1.035 115 T CA 1.728 63.977 62.100 0.247 0.000 1.151 115 T CB -0.529 68.457 68.868 0.198 0.000 0.862 115 T HN 0.357 nan 8.240 nan 0.000 0.438 116 H N -0.279 118.898 119.070 0.179 0.000 2.352 116 H HA -0.105 5.430 4.556 1.632 0.000 0.299 116 H C 2.192 177.627 175.328 0.178 0.000 1.097 116 H CA 1.816 57.960 56.048 0.159 0.000 1.311 116 H CB -0.372 29.457 29.762 0.112 0.000 1.377 116 H HN 0.419 nan 8.280 nan 0.000 0.504 117 F N 1.915 121.934 119.950 0.115 0.000 2.186 117 F HA -0.141 5.366 4.527 1.632 0.000 0.299 117 F C 1.878 177.658 175.800 -0.032 0.000 1.090 117 F CA 1.314 59.342 58.000 0.046 0.000 1.307 117 F CB -0.221 38.806 39.000 0.045 0.000 1.019 117 F HN 0.035 nan 8.300 nan 0.000 0.489 118 D N -1.047 119.290 120.400 -0.105 0.000 2.264 118 D HA -0.128 5.491 4.640 1.631 0.000 0.208 118 D C 1.127 177.074 176.300 -0.589 0.000 0.966 118 D CA 1.165 54.950 54.000 -0.359 0.000 0.864 118 D CB -0.391 40.259 40.800 -0.250 0.000 0.933 118 D HN 0.525 nan 8.370 nan 0.000 0.499 119 H N -0.322 118.606 119.070 -0.236 0.000 2.475 119 H HA 0.215 5.750 4.556 1.631 0.000 0.276 119 H C 0.999 176.164 175.328 -0.272 0.000 1.126 119 H CA -0.126 55.787 56.048 -0.226 0.000 1.023 119 H CB 0.672 30.325 29.762 -0.180 0.000 1.669 119 H HN 0.222 nan 8.280 nan 0.000 0.573 120 E N 0.888 120.937 120.200 -0.252 0.000 2.150 120 E HA -0.054 5.275 4.350 1.631 0.000 0.193 120 E C 0.494 177.016 176.600 -0.130 0.000 0.985 120 E CA 0.637 56.916 56.400 -0.203 0.000 0.814 120 E CB 0.469 30.042 29.700 -0.211 0.000 0.752 120 E HN 0.213 nan 8.360 nan 0.000 0.466 121 R N 0.948 121.364 120.500 -0.140 0.000 2.457 121 R HA 0.377 5.696 4.340 1.631 0.000 0.284 121 R C 0.371 176.635 176.300 -0.060 0.000 1.024 121 R CA -0.342 55.703 56.100 -0.090 0.000 1.025 121 R CB 0.967 31.208 30.300 -0.099 0.000 1.063 121 R HN 0.156 nan 8.270 nan 0.000 0.493 122 I N -1.024 119.524 120.570 -0.036 0.000 2.846 122 I HA 0.566 5.715 4.170 1.631 0.000 0.307 122 I C -2.134 173.974 176.117 -0.015 0.000 1.053 122 I CA -2.771 58.517 61.300 -0.020 0.000 1.050 122 I CB 1.634 39.628 38.000 -0.010 0.000 1.239 122 I HN 0.268 nan 8.210 nan 0.000 0.439 123 P HA 0.081 nan 4.420 nan 0.000 0.265 123 P C -0.869 176.433 177.300 0.004 0.000 1.187 123 P CA 0.024 63.123 63.100 -0.002 0.000 0.766 123 P CB 0.370 32.073 31.700 0.005 0.000 0.820 124 E N 2.084 122.287 120.200 0.006 0.000 2.369 124 E HA 0.254 5.583 4.350 1.631 0.000 0.255 124 E C -0.409 176.208 176.600 0.029 0.000 1.172 124 E CA -0.941 55.468 56.400 0.015 0.000 0.932 124 E CB 0.544 30.250 29.700 0.010 0.000 1.040 124 E HN 0.234 nan 8.360 nan 0.000 0.454 125 R N 0.646 121.171 120.500 0.042 0.000 2.640 125 R HA -0.018 5.300 4.340 1.631 0.000 0.270 125 R C 1.243 177.589 176.300 0.077 0.000 1.024 125 R CA -0.264 55.875 56.100 0.065 0.000 1.085 125 R CB 0.229 30.581 30.300 0.086 0.000 0.963 125 R HN 0.569 nan 8.270 nan 0.000 0.426 126 I N 1.967 122.593 120.570 0.094 0.000 2.264 126 I HA -0.150 4.999 4.170 1.631 0.000 0.248 126 I C 1.222 177.404 176.117 0.107 0.000 1.111 126 I CA 1.553 62.912 61.300 0.099 0.000 1.382 126 I CB -1.065 37.013 38.000 0.130 0.000 1.060 126 I HN 0.412 nan 8.210 nan 0.000 0.418 127 V N -3.758 116.256 119.914 0.167 0.000 3.160 127 V HA 0.493 5.592 4.120 1.631 0.000 0.310 127 V C 0.403 176.642 176.094 0.242 0.000 1.181 127 V CA -0.902 61.494 62.300 0.161 0.000 1.047 127 V CB 1.716 33.681 31.823 0.236 0.000 1.068 127 V HN 0.399 nan 8.190 nan 0.000 0.441 128 H N 0.042 119.167 119.070 0.092 0.000 2.741 128 H HA -0.233 5.292 4.556 1.615 0.000 0.305 128 H C 1.558 176.908 175.328 0.037 0.000 1.169 128 H CA 0.786 56.873 56.048 0.064 0.000 1.144 128 H CB -1.189 28.605 29.762 0.052 0.000 1.397 128 H HN 1.187 nan 8.280 nan 0.000 0.409 129 A N 0.677 123.561 122.820 0.107 0.000 2.070 129 A HA -0.115 5.184 4.320 1.631 0.000 0.220 129 A C 1.688 179.306 177.584 0.057 0.000 1.159 129 A CA 1.341 53.419 52.037 0.069 0.000 0.656 129 A CB -0.064 18.958 19.000 0.037 0.000 0.800 129 A HN 0.304 nan 8.150 nan 0.000 0.453 130 R N -0.059 120.479 120.500 0.064 0.000 2.215 130 R HA 0.532 5.851 4.340 1.631 0.000 0.336 130 R C -0.073 176.271 176.300 0.074 0.000 0.996 130 R CA 0.596 56.731 56.100 0.059 0.000 0.847 130 R CB 0.508 30.840 30.300 0.053 0.000 1.127 130 R HN 0.241 nan 8.270 nan 0.000 0.465 131 G N 0.558 109.389 108.800 0.052 0.000 2.725 131 G HA2 0.627 5.566 3.960 1.631 0.000 0.288 131 G HA3 0.627 5.566 3.960 1.631 0.000 0.288 131 G C -1.499 173.414 174.900 0.021 0.000 1.399 131 G CA -0.610 44.503 45.100 0.021 0.000 0.859 131 G HN 0.488 nan 8.290 nan 0.000 0.479 132 S N -1.332 114.353 115.700 -0.026 0.000 2.566 132 S HA 0.822 6.271 4.470 1.631 0.000 0.273 132 S C -0.477 174.058 174.600 -0.109 0.000 1.157 132 S CA -0.058 58.146 58.200 0.007 0.000 0.938 132 S CB 1.621 64.914 63.200 0.155 0.000 1.087 132 S HN 1.636 nan 8.310 nan 0.000 0.474 133 A N 1.618 124.344 122.820 -0.157 0.000 2.556 133 A HA 1.032 6.330 4.320 1.631 0.000 0.294 133 A C -1.132 176.252 177.584 -0.333 0.000 1.091 133 A CA -0.567 51.206 52.037 -0.441 0.000 0.704 133 A CB 1.625 20.202 19.000 -0.706 0.000 1.300 133 A HN 1.466 nan 8.150 nan 0.000 0.406 134 A N 0.719 123.235 122.820 -0.505 0.000 2.606 134 A HA 0.732 6.030 4.320 1.631 0.000 0.293 134 A C -1.130 176.352 177.584 -0.171 0.000 1.082 134 A CA -0.653 51.277 52.037 -0.178 0.000 0.685 134 A CB 0.792 19.762 19.000 -0.050 0.000 1.284 134 A HN 0.881 nan 8.150 nan 0.000 0.408 135 H N -0.068 119.111 119.070 0.183 0.000 2.511 135 H HA 0.627 6.163 4.556 1.634 0.000 0.346 135 H C 0.614 175.990 175.328 0.080 0.000 1.128 135 H CA 0.976 57.154 56.048 0.218 0.000 1.342 135 H CB 1.773 31.642 29.762 0.178 0.000 1.470 135 H HN 1.077 nan 8.280 nan 0.000 0.546 136 G N 1.116 110.033 108.800 0.195 0.000 2.664 136 G HA2 0.392 5.330 3.960 1.631 0.000 0.303 136 G HA3 0.392 5.330 3.960 1.631 0.000 0.303 136 G C -1.932 173.075 174.900 0.178 0.000 1.243 136 G CA -0.637 44.521 45.100 0.097 0.000 0.826 136 G HN 0.606 nan 8.290 nan 0.000 0.498 137 Y N -1.879 118.482 120.300 0.102 0.000 2.677 137 Y HA 0.872 6.402 4.550 1.633 0.000 0.334 137 Y C -1.421 174.629 175.900 0.250 0.000 1.154 137 Y CA -2.251 55.943 58.100 0.157 0.000 1.070 137 Y CB 1.867 40.407 38.460 0.132 0.000 1.294 137 Y HN 0.918 nan 8.280 nan 0.000 0.475 138 F N 1.538 121.697 119.950 0.349 0.000 2.654 138 F HA 0.601 6.107 4.527 1.633 0.000 0.308 138 F C -1.909 174.108 175.800 0.363 0.000 1.108 138 F CA -0.523 57.657 58.000 0.301 0.000 0.957 138 F CB 2.124 41.329 39.000 0.341 0.000 1.309 138 F HN 0.890 nan 8.300 nan 0.000 0.446 139 Q N 5.125 124.476 119.800 -0.748 0.000 2.426 139 Q HA 0.572 5.891 4.340 1.631 0.000 0.278 139 Q C -3.376 172.029 176.000 -0.992 0.000 1.007 139 Q CA -1.929 53.566 55.803 -0.514 0.000 0.850 139 Q CB 3.112 31.807 28.738 -0.073 0.000 1.427 139 Q HN 0.397 nan 8.270 nan 0.000 0.391 140 P HA 0.206 nan 4.420 nan 0.000 0.281 140 P C -0.416 176.770 177.300 -0.189 0.000 1.264 140 P CA -0.393 62.490 63.100 -0.361 0.000 0.824 140 P CB 0.897 32.562 31.700 -0.059 0.000 1.092 141 Y N 0.136 120.401 120.300 -0.058 0.000 2.365 141 Y HA 0.006 5.535 4.550 1.632 0.000 0.293 141 Y C 1.338 177.228 175.900 -0.017 0.000 1.119 141 Y CA 0.406 58.487 58.100 -0.032 0.000 1.203 141 Y CB 0.352 38.803 38.460 -0.015 0.000 1.026 141 Y HN 0.341 nan 8.280 nan 0.000 0.549 142 K N -1.009 119.468 120.400 0.129 0.000 2.575 142 K HA 0.316 5.615 4.320 1.631 0.000 0.279 142 K C -0.931 175.688 176.600 0.031 0.000 0.969 142 K CA -0.904 55.426 56.287 0.071 0.000 0.868 142 K CB 1.424 33.965 32.500 0.068 0.000 1.457 142 K HN -0.226 nan 8.250 nan 0.000 0.426 143 S N 1.459 117.168 115.700 0.015 0.000 2.544 143 S HA 0.063 5.512 4.470 1.631 0.000 0.290 143 S C 0.528 175.116 174.600 -0.020 0.000 1.276 143 S CA -0.503 57.693 58.200 -0.008 0.000 1.075 143 S CB -0.212 62.984 63.200 -0.007 0.000 0.849 143 S HN 0.567 nan 8.310 nan 0.000 0.494 144 L N 5.103 126.297 121.223 -0.048 0.000 2.783 144 L HA 0.122 5.440 4.340 1.631 0.000 0.236 144 L C 2.140 178.973 176.870 -0.063 0.000 1.225 144 L CA 0.130 54.936 54.840 -0.056 0.000 1.026 144 L CB -0.443 41.563 42.059 -0.088 0.000 1.314 144 L HN 0.888 nan 8.230 nan 0.000 0.489 145 S N -1.536 114.134 115.700 -0.050 0.000 2.469 145 S HA -0.182 5.267 4.470 1.631 0.000 0.238 145 S C 1.289 175.864 174.600 -0.041 0.000 0.998 145 S CA 1.109 59.280 58.200 -0.048 0.000 0.957 145 S CB -0.057 63.123 63.200 -0.034 0.000 0.764 145 S HN 0.382 nan 8.310 nan 0.000 0.514 146 D N 1.862 122.242 120.400 -0.035 0.000 2.178 146 D HA 0.031 5.650 4.640 1.631 0.000 0.202 146 D C 1.728 178.006 176.300 -0.037 0.000 0.974 146 D CA 1.470 55.451 54.000 -0.030 0.000 0.841 146 D CB -0.150 40.637 40.800 -0.022 0.000 0.953 146 D HN 0.816 nan 8.370 nan 0.000 0.478 147 I N -4.075 116.468 120.570 -0.044 0.000 4.181 147 I HA 0.241 5.390 4.170 1.631 0.000 0.331 147 I C 0.517 176.596 176.117 -0.063 0.000 1.312 147 I CA -0.093 61.177 61.300 -0.050 0.000 1.146 147 I CB 0.982 38.957 38.000 -0.041 0.000 1.074 147 I HN -0.233 nan 8.210 nan 0.000 0.402 148 T N 1.304 115.813 114.554 -0.074 0.000 2.942 148 T HA 0.286 5.615 4.350 1.631 0.000 0.327 148 T C -0.173 174.472 174.700 -0.092 0.000 1.360 148 T CA -0.694 61.352 62.100 -0.090 0.000 1.055 148 T CB 1.815 70.611 68.868 -0.120 0.000 1.261 148 T HN 0.407 nan 8.240 nan 0.000 0.485 149 K N 2.357 122.709 120.400 -0.081 0.000 2.417 149 K HA 0.585 5.884 4.320 1.631 0.000 0.196 149 K C 0.700 177.256 176.600 -0.075 0.000 1.023 149 K CA -0.247 56.000 56.287 -0.066 0.000 1.122 149 K CB 0.247 32.719 32.500 -0.046 0.000 0.850 149 K HN 0.529 nan 8.250 nan 0.000 0.521 150 A N 1.971 124.721 122.820 -0.116 0.000 2.522 150 A HA -0.037 5.262 4.320 1.631 0.000 0.256 150 A C 0.427 177.940 177.584 -0.118 0.000 1.086 150 A CA 0.043 52.008 52.037 -0.121 0.000 0.763 150 A CB 0.097 18.967 19.000 -0.217 0.000 1.024 150 A HN 0.471 nan 8.150 nan 0.000 0.502 151 D N 2.029 122.434 120.400 0.009 0.000 2.144 151 D HA -0.212 5.407 4.640 1.631 0.000 0.199 151 D C 1.395 177.740 176.300 0.076 0.000 0.984 151 D CA 2.231 56.258 54.000 0.044 0.000 0.834 151 D CB -0.216 40.634 40.800 0.084 0.000 0.955 151 D HN 0.751 nan 8.370 nan 0.000 0.465 152 F N -0.564 119.383 119.950 -0.005 0.000 2.546 152 F HA 0.126 5.632 4.527 1.631 0.000 0.298 152 F C 0.923 176.799 175.800 0.127 0.000 1.120 152 F CA 0.449 58.487 58.000 0.064 0.000 1.456 152 F CB -0.235 38.778 39.000 0.023 0.000 1.088 152 F HN -0.065 nan 8.300 nan 0.000 0.572 153 L N 0.898 121.809 121.223 -0.520 0.000 2.910 153 L HA 0.237 5.556 4.340 1.631 0.000 0.252 153 L C 1.426 178.200 176.870 -0.159 0.000 1.195 153 L CA 0.279 54.884 54.840 -0.391 0.000 1.003 153 L CB -0.047 41.618 42.059 -0.656 0.000 1.328 153 L HN 0.319 nan 8.230 nan 0.000 0.540 154 S N -2.628 113.026 115.700 -0.077 0.000 2.539 154 S HA 0.155 5.604 4.470 1.631 0.000 0.221 154 S C 0.112 174.709 174.600 -0.004 0.000 0.987 154 S CA -0.335 57.840 58.200 -0.042 0.000 0.929 154 S CB 0.265 63.447 63.200 -0.029 0.000 0.832 154 S HN 0.347 nan 8.310 nan 0.000 0.492 155 D N 0.374 120.783 120.400 0.016 0.000 2.633 155 D HA 0.255 5.874 4.640 1.631 0.000 0.198 155 D C -2.971 173.355 176.300 0.043 0.000 1.273 155 D CA -1.134 52.884 54.000 0.030 0.000 0.830 155 D CB 1.535 42.356 40.800 0.035 0.000 1.771 155 D HN -0.204 nan 8.370 nan 0.000 0.547 156 P HA 0.002 nan 4.420 nan 0.000 0.225 156 P C 0.828 178.154 177.300 0.042 0.000 1.148 156 P CA 0.628 63.750 63.100 0.037 0.000 0.779 156 P CB 0.342 32.072 31.700 0.051 0.000 0.780 157 N N -0.815 117.911 118.700 0.044 0.000 2.424 157 N HA -0.027 5.691 4.740 1.631 0.000 0.178 157 N C 0.618 176.162 175.510 0.056 0.000 1.060 157 N CA 0.464 53.539 53.050 0.042 0.000 0.901 157 N CB -0.112 38.395 38.487 0.033 0.000 0.979 157 N HN 0.183 nan 8.380 nan 0.000 0.451 158 K N 1.759 122.207 120.400 0.080 0.000 2.310 158 K HA 0.172 5.471 4.320 1.631 0.000 0.290 158 K C -0.430 176.274 176.600 0.172 0.000 1.077 158 K CA -0.141 56.216 56.287 0.117 0.000 0.922 158 K CB 0.354 32.933 32.500 0.132 0.000 1.057 158 K HN -0.077 nan 8.250 nan 0.000 0.479 159 I N 3.876 124.539 120.570 0.155 0.000 2.342 159 I HA 0.113 5.261 4.170 1.631 0.000 0.291 159 I C 0.213 176.498 176.117 0.280 0.000 1.010 159 I CA -0.309 61.116 61.300 0.208 0.000 1.308 159 I CB 1.431 39.483 38.000 0.087 0.000 1.400 159 I HN 0.521 nan 8.210 nan 0.000 0.488 160 T N 8.126 122.940 114.554 0.432 0.000 2.758 160 T HA 0.359 5.688 4.350 1.631 0.000 0.285 160 T C -2.382 172.552 174.700 0.389 0.000 0.981 160 T CA -1.273 61.080 62.100 0.421 0.000 0.965 160 T CB 1.615 70.814 68.868 0.551 0.000 0.927 160 T HN 0.315 nan 8.240 nan 0.000 0.448 161 P HA 0.289 nan 4.420 nan 0.000 0.269 161 P C -0.694 176.804 177.300 0.329 0.000 1.209 161 P CA -0.425 62.833 63.100 0.264 0.000 0.776 161 P CB 0.570 32.327 31.700 0.095 0.000 0.876 162 V N -0.446 119.616 119.914 0.247 0.000 3.160 162 V HA 0.766 5.864 4.120 1.631 0.000 0.310 162 V C -1.477 174.771 176.094 0.256 0.000 1.181 162 V CA -0.920 61.461 62.300 0.136 0.000 1.047 162 V CB 2.291 33.945 31.823 -0.281 0.000 1.068 162 V HN 0.332 nan 8.190 nan 0.000 0.441 163 F N 1.354 121.260 119.950 -0.073 0.000 2.561 163 F HA 0.857 6.364 4.527 1.633 0.000 0.313 163 F C -1.071 174.515 175.800 -0.356 0.000 1.126 163 F CA -0.879 57.002 58.000 -0.198 0.000 0.918 163 F CB 2.092 41.031 39.000 -0.101 0.000 1.199 163 F HN 0.522 nan 8.300 nan 0.000 0.444 164 V N 6.512 125.842 119.914 -0.973 0.000 2.531 164 V HA 0.543 5.641 4.120 1.631 0.000 0.301 164 V C -0.738 174.658 176.094 -1.163 0.000 1.034 164 V CA -0.795 60.934 62.300 -0.952 0.000 0.865 164 V CB 1.953 33.250 31.823 -0.876 0.000 0.995 164 V HN 0.728 nan 8.190 nan 0.000 0.424 165 R N 3.878 123.779 120.500 -0.998 0.000 2.343 165 R HA 0.651 5.970 4.340 1.631 0.000 0.320 165 R C -1.473 174.287 176.300 -0.900 0.000 0.956 165 R CA -0.390 55.212 56.100 -0.830 0.000 0.836 165 R CB 1.004 30.997 30.300 -0.511 0.000 1.151 165 R HN 0.533 nan 8.270 nan 0.000 0.450 166 F N 1.970 121.539 119.950 -0.635 0.000 2.399 166 F HA 0.516 6.019 4.527 1.626 0.000 0.328 166 F C 0.585 176.066 175.800 -0.531 0.000 1.084 166 F CA -0.232 57.285 58.000 -0.806 0.000 1.053 166 F CB 2.033 40.043 39.000 -1.651 0.000 1.209 166 F HN 0.587 nan 8.300 nan 0.000 0.502 167 S N -0.974 114.666 115.700 -0.100 0.000 2.625 167 S HA 0.727 6.176 4.470 1.631 0.000 0.271 167 S C -0.643 174.075 174.600 0.197 0.000 1.161 167 S CA -0.869 57.386 58.200 0.093 0.000 0.820 167 S CB 1.456 64.765 63.200 0.182 0.000 1.137 167 S HN 0.695 nan 8.310 nan 0.000 0.470 168 T N -1.467 113.188 114.554 0.167 0.000 2.888 168 T HA 0.713 6.042 4.350 1.631 0.000 0.283 168 T C 0.827 175.518 174.700 -0.015 0.000 1.013 168 T CA -0.331 61.837 62.100 0.114 0.000 0.938 168 T CB 0.555 69.469 68.868 0.078 0.000 1.298 168 T HN 0.543 nan 8.240 nan 0.000 0.580 169 V N -0.062 119.788 119.914 -0.106 0.000 2.870 169 V HA 0.072 5.170 4.120 1.631 0.000 0.232 169 V C 2.827 178.826 176.094 -0.159 0.000 1.161 169 V CA 0.386 62.499 62.300 -0.310 0.000 1.204 169 V CB -0.629 31.086 31.823 -0.180 0.000 1.003 169 V HN 0.867 nan 8.190 nan 0.000 0.499 170 Q N 1.034 120.771 119.800 -0.105 0.000 2.020 170 Q HA -0.035 5.284 4.340 1.631 0.000 0.202 170 Q C 1.296 177.245 176.000 -0.085 0.000 0.982 170 Q CA 1.757 57.493 55.803 -0.112 0.000 0.838 170 Q CB -0.557 28.096 28.738 -0.141 0.000 0.899 170 Q HN 0.598 nan 8.270 nan 0.000 0.423 171 G N -0.525 108.236 108.800 -0.065 0.000 2.634 171 G HA2 0.398 5.336 3.960 1.631 0.000 0.255 171 G HA3 0.398 5.336 3.960 1.631 0.000 0.255 171 G C 0.111 174.990 174.900 -0.034 0.000 1.205 171 G CA 0.033 45.099 45.100 -0.056 0.000 0.884 171 G HN 0.384 nan 8.290 nan 0.000 0.549 172 G N -1.238 107.541 108.800 -0.035 0.000 2.535 172 G HA2 0.488 5.426 3.960 1.631 0.000 0.282 172 G HA3 0.488 5.426 3.960 1.631 0.000 0.282 172 G C 1.346 176.241 174.900 -0.007 0.000 1.350 172 G CA 0.502 45.589 45.100 -0.021 0.000 1.039 172 G HN 1.009 nan 8.290 nan 0.000 0.509 173 A N -1.075 121.743 122.820 -0.002 0.000 1.933 173 A HA 0.131 5.430 4.320 1.631 0.000 0.218 173 A C 2.240 179.827 177.584 0.005 0.000 1.175 173 A CA 2.123 54.164 52.037 0.007 0.000 0.628 173 A CB -0.600 18.404 19.000 0.006 0.000 0.814 173 A HN 1.127 nan 8.150 nan 0.000 0.444 174 G N -0.302 108.494 108.800 -0.007 0.000 3.284 174 G HA2 0.330 5.269 3.960 1.631 0.000 0.236 174 G HA3 0.330 5.269 3.960 1.631 0.000 0.236 174 G C 0.741 175.632 174.900 -0.015 0.000 1.158 174 G CA 0.716 45.811 45.100 -0.009 0.000 0.774 174 G HN 0.708 nan 8.290 nan 0.000 0.545 175 S N -0.060 115.631 115.700 -0.015 0.000 2.641 175 S HA 0.717 6.166 4.470 1.631 0.000 0.261 175 S C 0.593 175.187 174.600 -0.010 0.000 1.257 175 S CA 0.088 58.275 58.200 -0.022 0.000 0.983 175 S CB 1.425 64.608 63.200 -0.028 0.000 0.990 175 S HN 0.584 nan 8.310 nan 0.000 0.572 176 A N 0.106 122.917 122.820 -0.015 0.000 2.257 176 A HA 0.503 5.802 4.320 1.631 0.000 0.289 176 A C 0.451 178.037 177.584 0.003 0.000 1.095 176 A CA -0.518 51.513 52.037 -0.010 0.000 0.836 176 A CB 0.011 19.000 19.000 -0.019 0.000 1.111 176 A HN 0.876 nan 8.150 nan 0.000 0.497 177 D N -0.336 120.062 120.400 -0.003 0.000 2.262 177 D HA 0.030 5.649 4.640 1.631 0.000 0.212 177 D C 0.735 177.025 176.300 -0.017 0.000 0.964 177 D CA 1.804 55.804 54.000 0.000 0.000 0.875 177 D CB -0.061 40.711 40.800 -0.046 0.000 0.996 177 D HN 0.576 nan 8.370 nan 0.000 0.497 178 T N 0.702 115.239 114.554 -0.029 0.000 3.855 178 T HA 0.423 5.752 4.350 1.631 0.000 0.306 178 T C 0.433 175.128 174.700 -0.009 0.000 1.575 178 T CA -0.596 61.486 62.100 -0.030 0.000 1.214 178 T CB -0.399 68.445 68.868 -0.040 0.000 1.262 178 T HN -0.111 nan 8.240 nan 0.000 0.883 179 V N -1.064 118.853 119.914 0.006 0.000 3.103 179 V HA 0.667 5.766 4.120 1.631 0.000 0.318 179 V C 0.033 176.147 176.094 0.032 0.000 1.114 179 V CA -1.893 60.414 62.300 0.012 0.000 1.020 179 V CB 1.977 33.803 31.823 0.004 0.000 1.085 179 V HN 0.542 nan 8.190 nan 0.000 0.446 180 R N 1.445 121.966 120.500 0.036 0.000 2.198 180 R HA 0.577 5.896 4.340 1.631 0.000 0.339 180 R C -1.357 174.976 176.300 0.055 0.000 1.020 180 R CA -0.005 56.133 56.100 0.062 0.000 0.864 180 R CB 0.243 30.589 30.300 0.076 0.000 1.105 180 R HN 1.019 nan 8.270 nan 0.000 0.463 181 D N 3.635 124.088 120.400 0.089 0.000 2.683 181 D HA 0.168 5.787 4.640 1.631 0.000 0.246 181 D C -0.249 176.152 176.300 0.169 0.000 1.238 181 D CA -0.604 53.455 54.000 0.098 0.000 0.759 181 D CB 1.375 42.210 40.800 0.057 0.000 1.349 181 D HN 0.268 nan 8.370 nan 0.000 0.426 182 I N 1.525 122.230 120.570 0.226 0.000 2.892 182 I HA 0.095 5.244 4.170 1.631 0.000 0.287 182 I C 1.015 177.270 176.117 0.230 0.000 1.205 182 I CA 0.133 61.583 61.300 0.251 0.000 1.409 182 I CB -0.106 38.091 38.000 0.328 0.000 1.367 182 I HN 0.214 nan 8.210 nan 0.000 0.597 183 R N 2.891 123.546 120.500 0.258 0.000 2.604 183 R HA 0.527 5.846 4.340 1.631 0.000 0.287 183 R C 0.015 176.506 176.300 0.318 0.000 0.970 183 R CA -0.717 55.549 56.100 0.275 0.000 0.946 183 R CB 1.387 31.862 30.300 0.293 0.000 1.127 183 R HN 0.808 nan 8.270 nan 0.000 0.473 184 G N 0.762 109.770 108.800 0.347 0.000 2.476 184 G HA2 0.387 5.326 3.960 1.631 0.000 0.269 184 G HA3 0.387 5.326 3.960 1.631 0.000 0.269 184 G C -1.143 173.858 174.900 0.169 0.000 1.195 184 G CA -0.043 45.211 45.100 0.258 0.000 0.843 184 G HN 0.384 nan 8.290 nan 0.000 0.545 185 F N 1.845 121.749 119.950 -0.078 0.000 2.931 185 F HA 0.616 6.117 4.527 1.623 0.000 0.375 185 F C -0.087 175.520 175.800 -0.322 0.000 1.243 185 F CA -1.835 56.054 58.000 -0.185 0.000 1.206 185 F CB 0.732 39.731 39.000 -0.002 0.000 1.643 185 F HN 0.642 nan 8.300 nan 0.000 0.593 186 A N 2.898 125.637 122.820 -0.135 0.000 2.288 186 A HA 0.762 6.060 4.320 1.631 0.000 0.320 186 A C -0.343 177.036 177.584 -0.342 0.000 1.217 186 A CA -0.357 51.547 52.037 -0.222 0.000 0.840 186 A CB 0.654 19.486 19.000 -0.281 0.000 1.179 186 A HN 0.488 nan 8.150 nan 0.000 0.504 187 T N 2.387 116.753 114.554 -0.313 0.000 2.807 187 T HA 0.413 5.742 4.350 1.631 0.000 0.279 187 T C -0.309 174.098 174.700 -0.489 0.000 0.993 187 T CA -0.474 61.353 62.100 -0.456 0.000 0.970 187 T CB 1.093 69.699 68.868 -0.437 0.000 0.950 187 T HN 0.600 nan 8.240 nan 0.000 0.441 188 K N 3.226 123.320 120.400 -0.510 0.000 2.316 188 K HA 0.430 5.729 4.320 1.631 0.000 0.267 188 K C -1.347 174.893 176.600 -0.600 0.000 1.025 188 K CA -0.599 55.386 56.287 -0.504 0.000 0.896 188 K CB 0.419 32.659 32.500 -0.433 0.000 1.124 188 K HN 0.418 nan 8.250 nan 0.000 0.451 189 F N 4.185 123.803 119.950 -0.553 0.000 2.371 189 F HA 0.238 5.742 4.527 1.628 0.000 0.363 189 F C -0.326 175.261 175.800 -0.355 0.000 1.122 189 F CA -0.573 57.179 58.000 -0.414 0.000 1.129 189 F CB 0.646 39.291 39.000 -0.592 0.000 1.173 189 F HN 0.436 nan 8.300 nan 0.000 0.489 190 Y N 1.841 122.169 120.300 0.047 0.000 2.632 190 Y HA 0.193 5.723 4.550 1.634 0.000 0.336 190 Y C 1.130 177.076 175.900 0.076 0.000 1.237 190 Y CA -0.814 57.315 58.100 0.048 0.000 1.595 190 Y CB -0.361 38.125 38.460 0.043 0.000 1.508 190 Y HN 0.532 nan 8.280 nan 0.000 0.480 191 T N -2.350 112.291 114.554 0.144 0.000 2.849 191 T HA 0.152 5.481 4.350 1.631 0.000 0.284 191 T C 0.933 175.716 174.700 0.139 0.000 1.004 191 T CA -0.714 61.475 62.100 0.147 0.000 1.021 191 T CB 1.066 69.990 68.868 0.094 0.000 1.013 191 T HN 0.648 nan 8.240 nan 0.000 0.527 192 E N -0.011 120.273 120.200 0.139 0.000 2.511 192 E HA -0.003 5.325 4.350 1.631 0.000 0.196 192 E C 0.930 177.579 176.600 0.081 0.000 1.066 192 E CA 0.498 56.961 56.400 0.105 0.000 0.871 192 E CB 0.147 29.906 29.700 0.099 0.000 0.863 192 E HN 0.718 nan 8.360 nan 0.000 0.520 193 E N 0.000 120.249 120.200 0.082 0.000 2.758 193 E HA 0.246 5.575 4.350 1.631 0.000 0.215 193 E C 0.023 176.651 176.600 0.047 0.000 0.985 193 E CA -0.266 56.169 56.400 0.058 0.000 1.102 193 E CB 1.453 31.187 29.700 0.057 0.000 1.042 193 E HN 0.178 nan 8.360 nan 0.000 0.480 194 G N 1.201 110.032 108.800 0.052 0.000 2.362 194 G HA2 -0.077 4.861 3.960 1.631 0.000 0.656 194 G HA3 -0.077 4.861 3.960 1.631 0.000 0.656 194 G C -0.948 173.967 174.900 0.025 0.000 1.376 194 G CA -1.115 44.008 45.100 0.037 0.000 0.971 194 G HN 0.007 nan 8.290 nan 0.000 0.636 195 I N 0.906 121.475 120.570 -0.001 0.000 2.533 195 I HA 0.336 5.484 4.170 1.631 0.000 0.284 195 I C 0.099 176.207 176.117 -0.016 0.000 1.109 195 I CA 0.041 61.301 61.300 -0.066 0.000 1.412 195 I CB 0.614 38.544 38.000 -0.116 0.000 1.396 195 I HN 0.457 nan 8.210 nan 0.000 0.543 196 F N 6.921 126.729 119.950 -0.236 0.000 2.427 196 F HA 0.442 5.948 4.527 1.632 0.000 0.348 196 F C -0.552 175.133 175.800 -0.192 0.000 1.125 196 F CA -1.264 56.573 58.000 -0.271 0.000 0.989 196 F CB 0.724 39.409 39.000 -0.525 0.000 1.165 196 F HN 0.346 nan 8.300 nan 0.000 0.442 197 D N 6.881 127.017 120.400 -0.440 0.000 2.329 197 D HA 0.224 5.843 4.640 1.631 0.000 0.232 197 D C -0.872 174.968 176.300 -0.766 0.000 1.088 197 D CA -0.131 53.540 54.000 -0.549 0.000 0.835 197 D CB 2.050 42.680 40.800 -0.285 0.000 1.078 197 D HN 0.463 nan 8.370 nan 0.000 0.495 198 L N 4.143 124.845 121.223 -0.869 0.000 2.272 198 L HA 0.255 5.574 4.340 1.631 0.000 0.284 198 L C -1.014 175.684 176.870 -0.287 0.000 1.045 198 L CA -0.681 53.774 54.840 -0.641 0.000 0.842 198 L CB 0.906 42.578 42.059 -0.645 0.000 1.224 198 L HN 0.070 nan 8.230 nan 0.000 0.430 199 V N 5.946 125.753 119.914 -0.179 0.000 2.259 199 V HA 0.692 5.791 4.120 1.631 0.000 0.267 199 V C 0.873 176.923 176.094 -0.074 0.000 1.051 199 V CA -0.143 62.076 62.300 -0.134 0.000 0.830 199 V CB 0.227 31.972 31.823 -0.131 0.000 1.080 199 V HN 0.832 nan 8.190 nan 0.000 0.467 200 G N 3.238 112.011 108.800 -0.045 0.000 2.705 200 G HA2 0.625 5.564 3.960 1.631 0.000 0.299 200 G HA3 0.625 5.564 3.960 1.631 0.000 0.299 200 G C -0.676 174.260 174.900 0.060 0.000 1.315 200 G CA -0.600 44.501 45.100 0.002 0.000 1.045 200 G HN 0.487 nan 8.290 nan 0.000 0.517 201 N N -0.947 117.823 118.700 0.116 0.000 3.002 201 N HA 0.241 5.960 4.740 1.631 0.000 0.331 201 N C 0.304 176.004 175.510 0.318 0.000 1.384 201 N CA -0.699 52.480 53.050 0.214 0.000 0.780 201 N CB 1.114 39.705 38.487 0.174 0.000 1.492 201 N HN 0.544 nan 8.380 nan 0.000 0.608 202 N N -1.305 117.602 118.700 0.345 0.000 2.235 202 N HA 0.014 5.733 4.740 1.631 0.000 0.209 202 N C -0.551 175.269 175.510 0.516 0.000 1.122 202 N CA -0.157 53.156 53.050 0.437 0.000 0.845 202 N CB -0.044 38.663 38.487 0.366 0.000 1.004 202 N HN 0.520 nan 8.380 nan 0.000 0.499 203 T N -3.341 111.342 114.554 0.216 0.000 2.906 203 T HA 0.484 5.813 4.350 1.631 0.000 0.295 203 T C -2.676 171.397 174.700 -1.045 0.000 1.061 203 T CA -1.647 60.133 62.100 -0.534 0.000 1.000 203 T CB 2.898 71.451 68.868 -0.524 0.000 1.103 203 T HN -0.286 nan 8.240 nan 0.000 0.486 204 P HA 0.218 nan 4.420 nan 0.000 0.245 204 P C 0.356 177.199 177.300 -0.761 0.000 1.212 204 P CA 0.094 62.289 63.100 -1.509 0.000 0.774 204 P CB -0.150 30.677 31.700 -1.457 0.000 0.999 205 I N -5.190 114.937 120.570 -0.740 0.000 3.191 205 I HA 0.503 5.652 4.170 1.631 0.000 0.313 205 I C -1.330 174.599 176.117 -0.312 0.000 1.193 205 I CA -1.752 59.275 61.300 -0.455 0.000 0.968 205 I CB 1.688 39.408 38.000 -0.466 0.000 1.262 205 I HN -0.222 nan 8.210 nan 0.000 0.456 206 F N 0.899 120.627 119.950 -0.369 0.000 2.611 206 F HA 0.490 5.453 4.527 0.726 0.000 0.374 206 F C 0.323 175.921 175.800 -0.336 0.000 1.110 206 F CA -0.816 56.977 58.000 -0.345 0.000 1.090 206 F CB 1.943 40.840 39.000 -0.171 0.000 1.388 206 F HN 0.412 nan 8.300 nan 0.000 0.501 207 F N 1.311 120.608 119.950 -1.089 0.000 2.473 207 F HA 0.180 5.456 4.527 1.247 0.000 0.294 207 F C 0.273 175.720 175.800 -0.588 0.000 1.103 207 F CA 0.358 57.818 58.000 -0.901 0.000 1.442 207 F CB 0.365 38.412 39.000 -1.588 0.000 1.097 207 F HN 0.113 nan 8.300 nan 0.000 0.547 208 I N -3.625 116.760 120.570 -0.307 0.000 2.969 208 I HA 0.344 5.493 4.170 1.631 0.000 0.307 208 I C 0.221 176.396 176.117 0.097 0.000 1.149 208 I CA -0.795 60.476 61.300 -0.047 0.000 1.008 208 I CB 1.837 39.824 38.000 -0.022 0.000 1.232 208 I HN -0.150 nan 8.210 nan 0.000 0.435 209 Q N 0.385 120.243 119.800 0.097 0.000 2.259 209 Q HA 0.170 5.489 4.340 1.631 0.000 0.201 209 Q C -0.227 175.837 176.000 0.107 0.000 0.938 209 Q CA 0.509 56.369 55.803 0.094 0.000 0.872 209 Q CB 0.448 29.220 28.738 0.058 0.000 0.971 209 Q HN 0.693 nan 8.270 nan 0.000 0.494 210 D N -0.768 119.707 120.400 0.125 0.000 2.350 210 D HA 0.342 5.960 4.640 1.631 0.000 0.245 210 D C 0.057 176.467 176.300 0.182 0.000 1.036 210 D CA -0.238 53.839 54.000 0.128 0.000 0.848 210 D CB 1.891 42.757 40.800 0.110 0.000 1.307 210 D HN 0.028 nan 8.370 nan 0.000 0.469 211 A N 3.148 126.056 122.820 0.147 0.000 2.019 211 A HA -0.219 5.080 4.320 1.631 0.000 0.219 211 A C 1.812 179.524 177.584 0.213 0.000 1.164 211 A CA 1.641 53.766 52.037 0.146 0.000 0.644 211 A CB -0.813 18.219 19.000 0.053 0.000 0.805 211 A HN 0.840 nan 8.150 nan 0.000 0.449 212 H N -0.726 118.413 119.070 0.114 0.000 2.518 212 H HA -0.029 5.505 4.556 1.629 0.000 0.289 212 H C 1.463 176.875 175.328 0.140 0.000 1.051 212 H CA 1.496 57.609 56.048 0.108 0.000 1.280 212 H CB 0.235 30.042 29.762 0.075 0.000 1.380 212 H HN 0.174 nan 8.280 nan 0.000 0.566 213 K N -0.356 120.227 120.400 0.305 0.000 2.379 213 K HA -0.033 5.266 4.320 1.631 0.000 0.194 213 K C 1.609 178.366 176.600 0.262 0.000 1.031 213 K CA 0.145 56.602 56.287 0.284 0.000 1.037 213 K CB -0.448 32.232 32.500 0.301 0.000 0.824 213 K HN 0.317 nan 8.250 nan 0.000 0.516 214 F N 2.815 122.837 119.950 0.120 0.000 2.045 214 F HA -0.256 5.064 4.527 1.321 0.000 0.297 214 F C -0.877 174.959 175.800 0.060 0.000 1.114 214 F CA 1.947 60.034 58.000 0.144 0.000 1.207 214 F CB -0.661 38.425 39.000 0.144 0.000 0.964 214 F HN 0.081 nan 8.300 nan 0.000 0.486 215 P HA -0.150 nan 4.420 nan 0.000 0.216 215 P C 1.005 178.019 177.300 -0.478 0.000 1.150 215 P CA 1.906 64.781 63.100 -0.375 0.000 0.837 215 P CB -0.115 31.395 31.700 -0.316 0.000 0.786 216 D N -1.110 119.168 120.400 -0.203 0.000 2.078 216 D HA -0.172 5.447 4.640 1.631 0.000 0.193 216 D C 1.822 177.947 176.300 -0.291 0.000 0.990 216 D CA 1.107 55.049 54.000 -0.097 0.000 0.827 216 D CB -1.034 39.874 40.800 0.181 0.000 0.975 216 D HN 0.154 nan 8.370 nan 0.000 0.451 217 F N 1.730 121.292 119.950 -0.646 0.000 2.095 217 F HA -0.226 5.263 4.527 1.603 0.000 0.298 217 F C 2.239 177.670 175.800 -0.615 0.000 1.104 217 F CA 1.131 58.508 58.000 -1.038 0.000 1.232 217 F CB -0.206 38.304 39.000 -0.816 0.000 0.987 217 F HN -0.235 nan 8.300 nan 0.000 0.475 218 V N 0.551 120.131 119.914 -0.558 0.000 2.295 218 V HA -0.347 4.752 4.120 1.631 0.000 0.246 218 V C 2.320 178.219 176.094 -0.325 0.000 1.049 218 V CA 2.481 64.439 62.300 -0.570 0.000 1.024 218 V CB -1.050 30.415 31.823 -0.597 0.000 0.648 218 V HN 0.480 nan 8.190 nan 0.000 0.447 219 H N -0.234 118.641 119.070 -0.325 0.000 2.353 219 H HA -0.201 5.334 4.556 1.632 0.000 0.298 219 H C 2.349 177.554 175.328 -0.204 0.000 1.103 219 H CA 1.144 57.071 56.048 -0.202 0.000 1.293 219 H CB -0.049 29.644 29.762 -0.115 0.000 1.372 219 H HN 0.494 nan 8.280 nan 0.000 0.501 220 A N 0.495 123.205 122.820 -0.183 0.000 1.883 220 A HA -0.165 5.134 4.320 1.631 0.000 0.217 220 A C 2.601 180.075 177.584 -0.184 0.000 1.186 220 A CA 1.821 53.741 52.037 -0.195 0.000 0.624 220 A CB -0.971 17.809 19.000 -0.367 0.000 0.822 220 A HN 0.302 nan 8.150 nan 0.000 0.444 221 V N 0.029 119.683 119.914 -0.433 0.000 2.488 221 V HA -0.045 5.054 4.120 1.631 0.000 0.246 221 V C 0.901 176.929 176.094 -0.110 0.000 1.046 221 V CA 0.947 63.024 62.300 -0.372 0.000 1.053 221 V CB -0.544 30.820 31.823 -0.765 0.000 0.679 221 V HN 0.382 nan 8.190 nan 0.000 0.458 222 K N 0.973 121.275 120.400 -0.164 0.000 2.457 222 K HA 0.064 5.362 4.320 1.631 0.000 0.269 222 K C -2.168 174.367 176.600 -0.108 0.000 0.969 222 K CA -1.095 55.118 56.287 -0.122 0.000 0.921 222 K CB -0.681 31.750 32.500 -0.115 0.000 0.940 222 K HN 0.219 nan 8.250 nan 0.000 0.517 223 P HA -0.092 nan 4.420 nan 0.000 0.268 223 P C -0.387 176.836 177.300 -0.128 0.000 1.189 223 P CA 0.600 63.559 63.100 -0.235 0.000 0.771 223 P CB 0.347 31.928 31.700 -0.198 0.000 0.822 224 E N 3.916 124.072 120.200 -0.073 0.000 2.373 224 E HA 0.064 5.393 4.350 1.631 0.000 0.263 224 E C -1.371 175.217 176.600 -0.020 0.000 1.073 224 E CA -1.542 54.885 56.400 0.045 0.000 0.894 224 E CB -0.037 29.789 29.700 0.209 0.000 1.008 224 E HN 0.370 nan 8.360 nan 0.000 0.420 225 P HA -0.244 nan 4.420 nan 0.000 0.215 225 P C 1.089 178.407 177.300 0.030 0.000 1.153 225 P CA 1.578 64.682 63.100 0.007 0.000 0.853 225 P CB -0.087 31.629 31.700 0.028 0.000 0.788 226 H N -1.507 117.587 119.070 0.041 0.000 2.326 226 H HA -0.079 5.456 4.556 1.631 0.000 0.301 226 H C 1.519 176.935 175.328 0.147 0.000 1.081 226 H CA 1.608 57.667 56.048 0.017 0.000 1.334 226 H CB -1.338 28.357 29.762 -0.111 0.000 1.385 226 H HN 0.321 nan 8.280 nan 0.000 0.504 227 W N 0.080 121.072 121.300 -0.513 0.000 2.870 227 W HA 0.693 6.329 4.660 1.627 0.000 0.358 227 W C 0.517 176.884 176.519 -0.254 0.000 1.043 227 W CA -0.965 56.206 57.345 -0.291 0.000 1.692 227 W CB -0.668 28.660 29.460 -0.220 0.000 1.100 227 W HN 0.450 nan 8.180 nan 0.000 0.557 228 A N 1.153 123.964 122.820 -0.015 0.000 2.800 228 A HA -0.156 5.143 4.320 1.631 0.000 0.292 228 A C -0.358 177.017 177.584 -0.349 0.000 1.474 228 A CA 1.352 53.297 52.037 -0.154 0.000 0.744 228 A CB -2.429 16.499 19.000 -0.121 0.000 1.044 228 A HN 0.449 nan 8.150 nan 0.000 0.489 229 I N 0.129 120.381 120.570 -0.530 0.000 2.730 229 I HA 0.570 5.718 4.170 1.631 0.000 0.298 229 I C -2.397 173.450 176.117 -0.450 0.000 1.089 229 I CA -2.417 58.487 61.300 -0.660 0.000 1.041 229 I CB 2.785 40.004 38.000 -1.301 0.000 1.235 229 I HN 0.194 nan 8.210 nan 0.000 0.423 230 P HA 0.330 nan 4.420 nan 0.000 0.287 230 P C -1.500 175.626 177.300 -0.290 0.000 1.290 230 P CA -0.877 62.000 63.100 -0.372 0.000 0.889 230 P CB 1.301 32.846 31.700 -0.259 0.000 1.190 231 Q N 0.251 119.921 119.800 -0.216 0.000 2.286 231 Q HA 0.475 5.794 4.340 1.631 0.000 0.257 231 Q C 1.038 176.967 176.000 -0.119 0.000 0.941 231 Q CA 0.962 56.671 55.803 -0.157 0.000 0.912 231 Q CB -0.466 28.194 28.738 -0.129 0.000 1.192 231 Q HN 0.798 nan 8.270 nan 0.000 0.410 232 G N 3.547 112.285 108.800 -0.104 0.000 2.341 232 G HA2 -0.295 4.644 3.960 1.631 0.000 0.292 232 G HA3 -0.295 4.644 3.960 1.631 0.000 0.292 232 G C -0.580 174.280 174.900 -0.066 0.000 1.021 232 G CA 0.780 45.835 45.100 -0.076 0.000 0.905 232 G HN 0.557 nan 8.290 nan 0.000 0.508 233 Q N -1.074 118.680 119.800 -0.077 0.000 2.315 233 Q HA 0.525 5.843 4.340 1.631 0.000 0.273 233 Q C 0.793 176.777 176.000 -0.027 0.000 1.053 233 Q CA -0.229 55.554 55.803 -0.034 0.000 0.817 233 Q CB 1.771 30.518 28.738 0.015 0.000 1.326 233 Q HN 0.341 nan 8.270 nan 0.000 0.423 234 S N -0.132 115.468 115.700 -0.166 0.000 2.562 234 S HA 0.077 5.525 4.470 1.631 0.000 0.221 234 S C 1.145 175.725 174.600 -0.034 0.000 0.975 234 S CA 0.204 58.090 58.200 -0.523 0.000 0.918 234 S CB 0.124 62.531 63.200 -1.322 0.000 0.772 234 S HN 0.647 nan 8.310 nan 0.000 0.531 235 A N 2.398 125.379 122.820 0.269 0.000 3.046 235 A HA 0.434 5.733 4.320 1.631 0.000 0.259 235 A C 0.284 178.145 177.584 0.461 0.000 1.843 235 A CA -0.507 51.788 52.037 0.431 0.000 1.451 235 A CB -1.277 17.889 19.000 0.277 0.000 1.025 235 A HN 0.867 nan 8.150 nan 0.000 0.625 236 H N -3.778 115.506 119.070 0.357 0.000 2.942 236 H HA 0.595 6.127 4.556 1.627 0.000 0.316 236 H C -0.100 175.452 175.328 0.373 0.000 1.323 236 H CA -0.736 55.493 56.048 0.302 0.000 1.144 236 H CB 0.282 30.173 29.762 0.216 0.000 1.866 236 H HN 0.049 nan 8.280 nan 0.000 0.545 237 D N 0.090 120.668 120.400 0.298 0.000 2.081 237 D HA -0.178 5.441 4.640 1.631 0.000 0.194 237 D C 2.142 178.513 176.300 0.118 0.000 0.986 237 D CA 3.140 57.267 54.000 0.212 0.000 0.837 237 D CB -0.800 40.112 40.800 0.186 0.000 0.985 237 D HN 0.786 nan 8.370 nan 0.000 0.448 238 T N -0.674 113.946 114.554 0.110 0.000 2.680 238 T HA -0.316 5.012 4.350 1.631 0.000 0.268 238 T C 1.907 176.573 174.700 -0.057 0.000 1.033 238 T CA 1.388 63.525 62.100 0.061 0.000 1.152 238 T CB -0.905 68.043 68.868 0.135 0.000 0.859 238 T HN 0.165 nan 8.240 nan 0.000 0.452 239 F N 0.754 120.434 119.950 -0.451 0.000 2.113 239 F HA 0.111 5.593 4.527 1.593 0.000 0.297 239 F C 1.899 177.445 175.800 -0.424 0.000 1.103 239 F CA 0.389 58.043 58.000 -0.576 0.000 1.248 239 F CB -0.642 37.821 39.000 -0.896 0.000 0.999 239 F HN 0.170 nan 8.300 nan 0.000 0.475 240 W N 0.442 121.580 121.300 -0.270 0.000 2.584 240 W HA -0.041 5.621 4.660 1.670 0.000 0.264 240 W C 2.266 178.685 176.519 -0.167 0.000 1.264 240 W CA 0.772 57.954 57.345 -0.272 0.000 1.306 240 W CB -0.550 28.867 29.460 -0.071 0.000 1.110 240 W HN 0.038 nan 8.180 nan 0.000 0.606 241 D N -0.308 120.141 120.400 0.082 0.000 2.104 241 D HA -0.297 5.322 4.640 1.631 0.000 0.194 241 D C 1.845 178.144 176.300 -0.003 0.000 0.994 241 D CA 1.488 55.517 54.000 0.049 0.000 0.830 241 D CB -0.463 40.372 40.800 0.059 0.000 0.959 241 D HN 0.202 nan 8.370 nan 0.000 0.452 242 Y N 0.256 120.462 120.300 -0.155 0.000 2.200 242 Y HA -0.112 5.435 4.550 1.662 0.000 0.290 242 Y C 2.264 178.054 175.900 -0.183 0.000 1.137 242 Y CA 1.177 59.188 58.100 -0.148 0.000 1.163 242 Y CB -0.418 37.948 38.460 -0.157 0.000 0.988 242 Y HN -0.131 nan 8.280 nan 0.000 0.518 243 V N 0.071 119.877 119.914 -0.181 0.000 2.287 243 V HA -0.325 4.773 4.120 1.631 0.000 0.248 243 V C 2.676 178.721 176.094 -0.082 0.000 1.053 243 V CA 2.282 64.472 62.300 -0.183 0.000 1.027 243 V CB -1.078 30.517 31.823 -0.381 0.000 0.646 243 V HN 0.670 nan 8.190 nan 0.000 0.447 244 S N -0.177 115.504 115.700 -0.032 0.000 2.399 244 S HA -0.105 5.344 4.470 1.631 0.000 0.231 244 S C 1.605 176.175 174.600 -0.050 0.000 1.022 244 S CA 1.494 59.697 58.200 0.004 0.000 0.983 244 S CB -0.441 62.782 63.200 0.037 0.000 0.803 244 S HN 0.512 nan 8.310 nan 0.000 0.480 245 L N 0.605 121.759 121.223 -0.115 0.000 2.628 245 L HA 0.384 5.702 4.340 1.631 0.000 0.229 245 L C 0.432 177.169 176.870 -0.220 0.000 1.137 245 L CA 0.090 54.842 54.840 -0.146 0.000 0.909 245 L CB 0.102 42.070 42.059 -0.151 0.000 1.137 245 L HN 0.235 nan 8.230 nan 0.000 0.470 246 Q N -0.123 119.530 119.800 -0.245 0.000 3.090 246 Q HA 0.239 5.558 4.340 1.631 0.000 0.241 246 Q C -1.938 174.008 176.000 -0.091 0.000 0.958 246 Q CA -1.410 54.255 55.803 -0.230 0.000 0.715 246 Q CB 1.596 30.064 28.738 -0.449 0.000 1.298 246 Q HN -0.046 nan 8.270 nan 0.000 0.468 247 P HA -0.268 nan 4.420 nan 0.000 0.217 247 P C 1.048 178.365 177.300 0.029 0.000 1.148 247 P CA 1.463 64.564 63.100 0.002 0.000 0.828 247 P CB 0.236 31.936 31.700 -0.001 0.000 0.783 248 E N 0.373 120.584 120.200 0.017 0.000 2.208 248 E HA -0.251 5.078 4.350 1.631 0.000 0.202 248 E C 1.616 178.257 176.600 0.069 0.000 1.014 248 E CA 2.078 58.501 56.400 0.038 0.000 0.819 248 E CB -1.627 28.090 29.700 0.028 0.000 0.735 248 E HN 0.338 nan 8.360 nan 0.000 0.469 249 T N -0.676 113.930 114.554 0.088 0.000 3.035 249 T HA 0.017 5.346 4.350 1.631 0.000 0.268 249 T C 1.924 176.749 174.700 0.210 0.000 1.109 249 T CA 0.514 62.712 62.100 0.163 0.000 1.119 249 T CB -0.345 68.643 68.868 0.199 0.000 0.900 249 T HN 0.158 nan 8.240 nan 0.000 0.503 250 L N 0.180 121.504 121.223 0.168 0.000 2.043 250 L HA -0.152 5.167 4.340 1.631 0.000 0.212 250 L C 2.856 179.883 176.870 0.263 0.000 1.075 250 L CA 2.074 57.034 54.840 0.200 0.000 0.752 250 L CB -0.817 41.330 42.059 0.146 0.000 0.891 250 L HN 0.487 nan 8.230 nan 0.000 0.432 251 H N -0.186 118.951 119.070 0.111 0.000 2.319 251 H HA -0.214 5.326 4.556 1.640 0.000 0.299 251 H C 2.241 177.678 175.328 0.181 0.000 1.092 251 H CA 1.852 57.982 56.048 0.137 0.000 1.302 251 H CB 0.226 30.034 29.762 0.077 0.000 1.373 251 H HN 0.390 nan 8.280 nan 0.000 0.497 252 N N -0.168 118.519 118.700 -0.021 0.000 2.216 252 N HA -0.126 5.592 4.740 1.631 0.000 0.183 252 N C 1.982 177.515 175.510 0.038 0.000 1.017 252 N CA 0.924 53.789 53.050 -0.309 0.000 0.861 252 N CB 0.265 38.151 38.487 -1.002 0.000 0.986 252 N HN 0.107 nan 8.380 nan 0.000 0.428 253 V N 1.465 121.578 119.914 0.331 0.000 2.380 253 V HA -0.271 4.827 4.120 1.631 0.000 0.251 253 V C 2.452 178.775 176.094 0.382 0.000 1.063 253 V CA 1.429 64.019 62.300 0.484 0.000 1.055 253 V CB -0.505 31.575 31.823 0.427 0.000 0.657 253 V HN 0.364 nan 8.190 nan 0.000 0.455 254 M N -0.779 119.019 119.600 0.330 0.000 2.065 254 M HA -0.177 5.282 4.480 1.631 0.000 0.259 254 M C 1.801 178.230 176.300 0.215 0.000 1.069 254 M CA 2.002 57.455 55.300 0.255 0.000 1.110 254 M CB -0.792 31.953 32.600 0.243 0.000 1.328 254 M HN 0.456 nan 8.290 nan 0.000 0.405 255 W N -0.502 120.834 121.300 0.060 0.000 2.374 255 W HA -0.025 5.622 4.660 1.644 0.000 0.288 255 W C 2.482 179.050 176.519 0.081 0.000 1.218 255 W CA 1.732 59.095 57.345 0.029 0.000 1.245 255 W CB -1.011 28.400 29.460 -0.081 0.000 1.126 255 W HN 0.319 nan 8.180 nan 0.000 0.545 256 A N -0.493 122.537 122.820 0.350 0.000 1.933 256 A HA -0.192 5.106 4.320 1.631 0.000 0.218 256 A C 1.954 179.690 177.584 0.254 0.000 1.175 256 A CA 1.752 53.973 52.037 0.307 0.000 0.628 256 A CB -0.561 18.663 19.000 0.373 0.000 0.814 256 A HN 0.115 nan 8.150 nan 0.000 0.444 257 M N 0.541 120.295 119.600 0.255 0.000 2.447 257 M HA 0.023 5.482 4.480 1.631 0.000 0.264 257 M C 1.650 178.032 176.300 0.138 0.000 1.095 257 M CA 0.888 56.317 55.300 0.215 0.000 1.125 257 M CB -1.378 31.372 32.600 0.249 0.000 1.389 257 M HN 0.563 nan 8.290 nan 0.000 0.459 258 S N 1.100 116.864 115.700 0.107 0.000 2.680 258 S HA -0.070 5.378 4.470 1.631 0.000 0.249 258 S C 0.843 175.490 174.600 0.077 0.000 1.358 258 S CA 0.380 58.608 58.200 0.046 0.000 0.963 258 S CB 0.597 63.778 63.200 -0.032 0.000 0.984 258 S HN 0.239 nan 8.310 nan 0.000 0.584 259 D N 0.019 120.452 120.400 0.056 0.000 2.323 259 D HA 0.107 5.726 4.640 1.631 0.000 0.209 259 D C 1.956 178.322 176.300 0.110 0.000 0.973 259 D CA 0.262 54.305 54.000 0.072 0.000 0.874 259 D CB -0.126 40.703 40.800 0.049 0.000 0.930 259 D HN 0.361 nan 8.370 nan 0.000 0.521 260 R N 0.290 120.879 120.500 0.149 0.000 2.241 260 R HA 0.001 5.320 4.340 1.631 0.000 0.224 260 R C 1.884 178.316 176.300 0.221 0.000 1.101 260 R CA 0.668 56.905 56.100 0.229 0.000 0.995 260 R CB -1.037 29.493 30.300 0.384 0.000 0.870 260 R HN 0.138 nan 8.270 nan 0.000 0.463 261 G N 1.030 109.945 108.800 0.192 0.000 2.985 261 G HA2 0.116 5.054 3.960 1.631 0.000 0.209 261 G HA3 0.116 5.054 3.960 1.631 0.000 0.209 261 G C 0.759 175.739 174.900 0.132 0.000 1.165 261 G CA -0.068 45.140 45.100 0.180 0.000 0.776 261 G HN 0.396 nan 8.290 nan 0.000 0.541 262 I N -1.512 119.123 120.570 0.108 0.000 2.917 262 I HA 0.356 5.505 4.170 1.631 0.000 0.292 262 I C -2.660 173.488 176.117 0.051 0.000 1.510 262 I CA -2.321 59.020 61.300 0.069 0.000 0.858 262 I CB 1.449 39.483 38.000 0.055 0.000 1.862 262 I HN -0.253 nan 8.210 nan 0.000 0.615 263 P HA 0.231 nan 4.420 nan 0.000 0.274 263 P C 0.302 177.582 177.300 -0.034 0.000 1.237 263 P CA -0.338 62.782 63.100 0.033 0.000 0.793 263 P CB 1.095 32.832 31.700 0.062 0.000 0.977 264 R N -0.082 120.389 120.500 -0.048 0.000 2.237 264 R HA 0.223 5.542 4.340 1.631 0.000 0.195 264 R C 0.508 176.713 176.300 -0.158 0.000 0.956 264 R CA 0.040 56.088 56.100 -0.086 0.000 1.029 264 R CB -0.023 30.245 30.300 -0.053 0.000 0.972 264 R HN 0.536 nan 8.270 nan 0.000 0.493 265 S N -1.708 113.883 115.700 -0.182 0.000 2.565 265 S HA 0.230 5.678 4.470 1.631 0.000 0.269 265 S C -0.255 174.161 174.600 -0.307 0.000 1.153 265 S CA -0.993 57.026 58.200 -0.302 0.000 0.835 265 S CB 0.698 63.766 63.200 -0.219 0.000 1.122 265 S HN 0.049 nan 8.310 nan 0.000 0.462 266 Y N 1.224 121.299 120.300 -0.375 0.000 2.352 266 Y HA 0.100 5.628 4.550 1.629 0.000 0.292 266 Y C 2.531 178.065 175.900 -0.611 0.000 1.136 266 Y CA 0.907 58.584 58.100 -0.705 0.000 1.227 266 Y CB -0.662 37.024 38.460 -1.290 0.000 0.991 266 Y HN 0.643 nan 8.280 nan 0.000 0.545 267 R N -0.477 119.865 120.500 -0.263 0.000 2.152 267 R HA -0.094 5.225 4.340 1.631 0.000 0.232 267 R C 1.488 177.734 176.300 -0.089 0.000 1.117 267 R CA 1.734 57.730 56.100 -0.173 0.000 0.981 267 R CB -0.571 29.661 30.300 -0.114 0.000 0.870 267 R HN 0.358 nan 8.270 nan 0.000 0.451 268 T N -3.104 111.408 114.554 -0.069 0.000 3.215 268 T HA 0.320 5.649 4.350 1.631 0.000 0.271 268 T C 0.314 175.041 174.700 0.046 0.000 1.012 268 T CA -0.375 61.725 62.100 0.000 0.000 0.899 268 T CB 0.118 68.987 68.868 0.000 0.000 1.089 268 T HN -0.029 nan 8.240 nan 0.000 0.552 269 M N 2.020 121.645 119.600 0.041 0.000 2.314 269 M HA 0.396 5.855 4.480 1.631 0.000 0.342 269 M C -0.344 176.091 176.300 0.224 0.000 1.171 269 M CA -0.410 54.967 55.300 0.127 0.000 1.098 269 M CB 1.235 33.893 32.600 0.098 0.000 1.559 269 M HN 0.112 nan 8.290 nan 0.000 0.459 270 E N 1.483 121.826 120.200 0.238 0.000 2.280 270 E HA 0.615 5.944 4.350 1.631 0.000 0.264 270 E C -0.491 176.161 176.600 0.086 0.000 1.064 270 E CA -0.582 55.896 56.400 0.130 0.000 0.900 270 E CB 1.702 31.456 29.700 0.090 0.000 1.123 270 E HN 0.846 nan 8.360 nan 0.000 0.418 271 G N 0.726 109.355 108.800 -0.286 0.000 2.612 271 G HA2 0.632 5.571 3.960 1.631 0.000 0.298 271 G HA3 0.632 5.571 3.960 1.631 0.000 0.298 271 G C -1.545 172.845 174.900 -0.850 0.000 1.336 271 G CA -0.549 44.356 45.100 -0.325 0.000 0.953 271 G HN 0.268 nan 8.290 nan 0.000 0.482 272 F N -0.179 119.729 119.950 -0.069 0.000 2.581 272 F HA 0.508 6.012 4.527 1.627 0.000 0.311 272 F C 1.107 176.819 175.800 -0.148 0.000 1.113 272 F CA -0.479 57.392 58.000 -0.215 0.000 0.935 272 F CB 2.630 41.459 39.000 -0.285 0.000 1.232 272 F HN 0.622 nan 8.300 nan 0.000 0.445 273 G N 1.262 110.102 108.800 0.067 0.000 2.572 273 G HA2 0.064 5.003 3.960 1.631 0.000 0.216 273 G HA3 0.064 5.003 3.960 1.631 0.000 0.216 273 G C 1.279 176.227 174.900 0.080 0.000 1.133 273 G CA 0.887 46.087 45.100 0.167 0.000 0.791 273 G HN 0.816 nan 8.290 nan 0.000 0.538 274 I N -0.958 119.593 120.570 -0.032 0.000 4.701 274 I HA -0.343 4.806 4.170 1.631 0.000 0.046 274 I C 0.649 176.673 176.117 -0.155 0.000 0.626 274 I CA 1.585 62.769 61.300 -0.194 0.000 0.723 274 I CB -1.241 36.536 38.000 -0.371 0.000 0.675 274 I HN 0.267 nan 8.210 nan 0.000 0.157 275 H N 2.253 121.349 119.070 0.042 0.000 2.836 275 H HA 0.165 5.698 4.556 1.629 0.000 0.368 275 H C 0.110 175.396 175.328 -0.071 0.000 1.164 275 H CA 0.833 56.822 56.048 -0.099 0.000 1.425 275 H CB 0.142 29.691 29.762 -0.355 0.000 1.414 275 H HN 0.240 nan 8.280 nan 0.000 0.614 276 T N 3.733 118.266 114.554 -0.036 0.000 2.780 276 T HA 0.309 5.638 4.350 1.631 0.000 0.294 276 T C 0.247 174.882 174.700 -0.108 0.000 0.949 276 T CA -0.149 61.924 62.100 -0.045 0.000 1.074 276 T CB 0.035 68.830 68.868 -0.121 0.000 0.910 276 T HN 0.240 nan 8.240 nan 0.000 0.501 277 F N 1.109 121.018 119.950 -0.069 0.000 2.611 277 F HA 0.633 6.134 4.527 1.625 0.000 0.374 277 F C 1.000 176.816 175.800 0.026 0.000 1.110 277 F CA -1.339 56.649 58.000 -0.019 0.000 1.090 277 F CB 1.422 40.383 39.000 -0.064 0.000 1.388 277 F HN 0.154 nan 8.300 nan 0.000 0.501 278 R N 0.926 121.569 120.500 0.239 0.000 2.562 278 R HA 0.593 5.911 4.340 1.631 0.000 0.298 278 R C -1.545 174.786 176.300 0.051 0.000 0.961 278 R CA -0.810 55.344 56.100 0.090 0.000 0.881 278 R CB 1.741 32.049 30.300 0.013 0.000 1.159 278 R HN 0.453 nan 8.270 nan 0.000 0.450 279 L N 4.153 125.368 121.223 -0.012 0.000 2.307 279 L HA 0.483 5.801 4.340 1.631 0.000 0.282 279 L C -0.372 176.459 176.870 -0.066 0.000 1.051 279 L CA -0.875 53.943 54.840 -0.038 0.000 0.804 279 L CB 1.077 43.109 42.059 -0.046 0.000 1.197 279 L HN 0.340 nan 8.230 nan 0.000 0.431 280 I N 2.888 123.419 120.570 -0.064 0.000 2.436 280 I HA 0.288 5.437 4.170 1.631 0.000 0.289 280 I C -0.124 175.954 176.117 -0.064 0.000 1.010 280 I CA -0.803 60.458 61.300 -0.066 0.000 1.098 280 I CB 1.366 39.333 38.000 -0.055 0.000 1.266 280 I HN 0.628 nan 8.210 nan 0.000 0.434 281 N N 4.735 123.398 118.700 -0.061 0.000 2.478 281 N HA 0.381 6.099 4.740 1.631 0.000 0.275 281 N C 0.885 176.368 175.510 -0.045 0.000 1.221 281 N CA -0.293 52.724 53.050 -0.054 0.000 0.979 281 N CB 0.573 39.029 38.487 -0.051 0.000 1.202 281 N HN 0.521 nan 8.380 nan 0.000 0.564 282 A N -0.468 122.329 122.820 -0.039 0.000 2.084 282 A HA -0.191 5.108 4.320 1.631 0.000 0.221 282 A C 1.644 179.211 177.584 -0.029 0.000 1.161 282 A CA 1.715 53.733 52.037 -0.031 0.000 0.653 282 A CB -0.821 18.163 19.000 -0.026 0.000 0.802 282 A HN 0.820 nan 8.150 nan 0.000 0.457 283 E N -2.212 117.969 120.200 -0.032 0.000 2.474 283 E HA 0.320 5.649 4.350 1.631 0.000 0.194 283 E C 1.079 177.659 176.600 -0.033 0.000 1.041 283 E CA 0.672 57.055 56.400 -0.030 0.000 0.874 283 E CB 0.153 29.836 29.700 -0.029 0.000 0.914 283 E HN 0.720 nan 8.360 nan 0.000 0.498 284 G N 1.727 110.503 108.800 -0.039 0.000 2.132 284 G HA2 -0.333 4.606 3.960 1.631 0.000 0.234 284 G HA3 -0.333 4.606 3.960 1.631 0.000 0.234 284 G C 0.135 175.001 174.900 -0.057 0.000 0.989 284 G CA 0.372 45.445 45.100 -0.044 0.000 0.676 284 G HN 0.203 nan 8.290 nan 0.000 0.522 285 K N 0.741 121.105 120.400 -0.061 0.000 2.276 285 K HA 0.718 6.016 4.320 1.631 0.000 0.283 285 K C 0.520 177.059 176.600 -0.102 0.000 1.044 285 K CA 0.324 56.566 56.287 -0.076 0.000 0.944 285 K CB 0.901 33.362 32.500 -0.065 0.000 1.012 285 K HN 0.804 nan 8.250 nan 0.000 0.472 286 A N 3.682 126.416 122.820 -0.143 0.000 2.290 286 A HA 0.470 5.769 4.320 1.631 0.000 0.310 286 A C -0.822 176.601 177.584 -0.268 0.000 1.202 286 A CA -0.574 51.340 52.037 -0.204 0.000 0.837 286 A CB 0.757 19.604 19.000 -0.256 0.000 1.139 286 A HN 0.760 nan 8.150 nan 0.000 0.509 287 T N 2.799 117.215 114.554 -0.231 0.000 2.840 287 T HA 0.487 5.816 4.350 1.631 0.000 0.287 287 T C -0.534 174.071 174.700 -0.158 0.000 0.991 287 T CA -0.174 61.806 62.100 -0.200 0.000 0.964 287 T CB 0.251 69.066 68.868 -0.089 0.000 0.954 287 T HN 0.339 nan 8.240 nan 0.000 0.438 288 F N 2.352 122.285 119.950 -0.029 0.000 2.563 288 F HA 0.417 5.924 4.527 1.633 0.000 0.363 288 F C 0.671 176.438 175.800 -0.056 0.000 1.123 288 F CA -0.229 57.749 58.000 -0.037 0.000 1.307 288 F CB 0.342 39.322 39.000 -0.033 0.000 1.115 288 F HN 0.223 nan 8.300 nan 0.000 0.592 289 V N 4.612 124.596 119.914 0.115 0.000 3.049 289 V HA 0.637 5.736 4.120 1.631 0.000 0.309 289 V C -0.978 175.014 176.094 -0.171 0.000 1.148 289 V CA -0.828 61.431 62.300 -0.067 0.000 0.990 289 V CB 2.404 34.111 31.823 -0.193 0.000 1.039 289 V HN 0.771 nan 8.190 nan 0.000 0.430 290 R N 3.679 124.074 120.500 -0.174 0.000 2.621 290 R HA 0.533 5.852 4.340 1.631 0.000 0.292 290 R C -1.818 174.391 176.300 -0.152 0.000 0.969 290 R CA -0.537 55.454 56.100 -0.181 0.000 0.887 290 R CB 2.039 32.348 30.300 0.014 0.000 1.180 290 R HN 0.580 nan 8.270 nan 0.000 0.450 291 F N 2.918 122.868 119.950 0.000 0.000 2.411 291 F HA 0.339 5.841 4.527 1.625 0.000 0.350 291 F C 0.837 176.464 175.800 -0.288 0.000 1.114 291 F CA -0.091 57.815 58.000 -0.158 0.000 1.135 291 F CB 0.752 39.589 39.000 -0.273 0.000 1.120 291 F HN 0.188 nan 8.300 nan 0.000 0.495 292 H N 1.877 120.873 119.070 -0.123 0.000 2.637 292 H HA 0.237 5.776 4.556 1.638 0.000 0.363 292 H C -1.389 173.661 175.328 -0.463 0.000 1.131 292 H CA -0.876 55.026 56.048 -0.243 0.000 1.183 292 H CB 1.742 31.460 29.762 -0.073 0.000 1.637 292 H HN 0.664 nan 8.280 nan 0.000 0.531 293 W N 2.700 123.866 121.300 -0.224 0.000 2.475 293 W HA 0.325 5.958 4.660 1.623 0.000 0.317 293 W C 0.012 176.478 176.519 -0.088 0.000 1.046 293 W CA -0.759 56.475 57.345 -0.184 0.000 1.215 293 W CB 1.612 30.797 29.460 -0.459 0.000 1.335 293 W HN 0.326 nan 8.180 nan 0.000 0.471 294 K N 5.424 125.997 120.400 0.288 0.000 2.323 294 K HA 0.472 5.770 4.320 1.631 0.000 0.259 294 K C -2.407 174.336 176.600 0.239 0.000 0.947 294 K CA -1.678 54.741 56.287 0.220 0.000 0.819 294 K CB 1.583 34.187 32.500 0.173 0.000 1.109 294 K HN 0.140 nan 8.250 nan 0.000 0.429 295 P HA 0.156 nan 4.420 nan 0.000 0.287 295 P C 0.008 177.385 177.300 0.129 0.000 1.281 295 P CA -0.428 62.770 63.100 0.162 0.000 0.781 295 P CB 0.919 32.696 31.700 0.128 0.000 0.903 296 L N 1.181 122.475 121.223 0.119 0.000 2.612 296 L HA 0.180 5.498 4.340 1.631 0.000 0.230 296 L C 1.410 178.322 176.870 0.070 0.000 1.140 296 L CA -0.109 54.790 54.840 0.098 0.000 0.896 296 L CB -0.463 41.659 42.059 0.106 0.000 1.065 296 L HN 0.389 nan 8.230 nan 0.000 0.447 297 A N 0.000 122.855 122.820 0.058 0.000 2.254 297 A HA 0.000 5.299 4.320 1.631 0.000 0.244 297 A CA 0.000 52.059 52.037 0.036 0.000 0.836 297 A CB 0.000 19.010 19.000 0.017 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486