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_D 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 0.000 174.569 174.600 -0.051 0.000 1.055 75 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 75 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 76 E N 2.172 122.327 120.200 -0.075 0.000 2.316 76 E HA 0.447 4.784 4.350 -0.021 0.000 0.254 76 E C -1.554 174.839 176.600 -0.345 0.000 0.902 76 E CA -0.286 55.993 56.400 -0.202 0.000 0.801 76 E CB 0.526 30.107 29.700 -0.198 0.000 1.270 76 E HN 0.482 nan 8.360 nan 0.000 0.414 77 N N 4.454 122.968 118.700 -0.311 0.000 2.405 77 N HA 0.180 4.908 4.740 -0.021 0.000 0.260 77 N C -1.015 174.313 175.510 -0.304 0.000 1.152 77 N CA -0.042 52.873 53.050 -0.225 0.000 0.948 77 N CB 0.432 38.846 38.487 -0.122 0.000 1.111 77 N HN 0.374 nan 8.380 nan 0.000 0.485 78 Y N 0.706 121.002 120.300 -0.006 0.000 2.562 78 Y HA 0.496 5.033 4.550 -0.021 0.000 0.343 78 Y C 0.324 176.220 175.900 -0.006 0.000 1.025 78 Y CA -1.243 56.853 58.100 -0.006 0.000 1.082 78 Y CB 1.161 39.617 38.460 -0.006 0.000 1.264 78 Y HN 0.425 nan 8.280 nan 0.000 0.478 79 A N 1.963 124.896 122.820 0.189 0.000 2.462 79 A HA 0.335 4.643 4.320 -0.021 0.000 0.243 79 A C -0.592 177.033 177.584 0.069 0.000 1.076 79 A CA -0.379 51.715 52.037 0.096 0.000 0.773 79 A CB -0.133 18.908 19.000 0.069 0.000 1.010 79 A HN 0.704 nan 8.150 nan 0.000 0.493 80 L N 3.583 124.830 121.223 0.040 0.000 2.418 80 L HA 0.478 4.806 4.340 -0.021 0.000 0.274 80 L C 0.651 177.522 176.870 0.002 0.000 1.135 80 L CA 1.099 55.947 54.840 0.014 0.000 0.870 80 L CB 0.223 42.285 42.059 0.005 0.000 1.154 80 L HN 0.871 nan 8.230 nan 0.000 0.462 81 T N 0.474 115.022 114.554 -0.010 0.000 2.887 81 T HA 0.634 4.972 4.350 -0.021 0.000 0.292 81 T C 0.188 174.880 174.700 -0.013 0.000 1.087 81 T CA -0.206 61.890 62.100 -0.007 0.000 1.009 81 T CB 1.073 69.938 68.868 -0.006 0.000 1.203 81 T HN 0.794 nan 8.240 nan 0.000 0.518 82 T N 0.569 115.128 114.554 0.008 0.000 2.795 82 T HA 0.145 4.483 4.350 -0.021 0.000 0.314 82 T C 1.140 175.845 174.700 0.009 0.000 1.069 82 T CA -0.513 61.600 62.100 0.022 0.000 1.071 82 T CB -0.058 68.866 68.868 0.094 0.000 0.988 82 T HN 0.589 nan 8.240 nan 0.000 0.543 83 N N 0.904 119.605 118.700 0.002 0.000 2.588 83 N HA -0.094 4.633 4.740 -0.021 0.000 0.190 83 N C 1.250 176.765 175.510 0.008 0.000 1.094 83 N CA 0.605 53.649 53.050 -0.011 0.000 0.921 83 N CB -0.138 38.344 38.487 -0.008 0.000 0.959 83 N HN 0.586 nan 8.380 nan 0.000 0.448 84 Q N -0.235 119.586 119.800 0.034 0.000 2.247 84 Q HA 0.174 4.502 4.340 -0.021 0.000 0.205 84 Q C 0.613 176.626 176.000 0.022 0.000 0.896 84 Q CA -0.137 55.684 55.803 0.031 0.000 0.950 84 Q CB 0.058 28.824 28.738 0.047 0.000 1.054 84 Q HN 0.347 nan 8.270 nan 0.000 0.482 85 G N 0.762 109.568 108.800 0.010 0.000 2.273 85 G HA2 -0.245 3.703 3.960 -0.021 0.000 0.280 85 G HA3 -0.245 3.703 3.960 -0.021 0.000 0.280 85 G C -0.105 174.810 174.900 0.024 0.000 1.047 85 G CA 0.237 45.339 45.100 0.003 0.000 0.869 85 G HN 0.251 nan 8.290 nan 0.000 0.502 86 V N 0.733 120.676 119.914 0.048 0.000 2.328 86 V HA 0.364 4.471 4.120 -0.021 0.000 0.278 86 V C 1.204 177.330 176.094 0.053 0.000 1.021 86 V CA -0.896 61.446 62.300 0.070 0.000 0.838 86 V CB 1.096 33.003 31.823 0.140 0.000 0.999 86 V HN 0.509 nan 8.190 nan 0.000 0.447 87 R N 4.333 124.857 120.500 0.040 0.000 2.494 87 R HA 0.120 4.447 4.340 -0.021 0.000 0.291 87 R C -0.368 175.944 176.300 0.020 0.000 0.953 87 R CA 0.426 56.543 56.100 0.028 0.000 1.098 87 R CB 0.151 30.469 30.300 0.029 0.000 0.911 87 R HN 0.562 nan 8.270 nan 0.000 0.407 88 I N 2.564 123.134 120.570 0.001 0.000 2.396 88 I HA 0.109 4.266 4.170 -0.021 0.000 0.292 88 I C 1.049 177.157 176.117 -0.016 0.000 0.999 88 I CA 0.151 61.439 61.300 -0.021 0.000 1.310 88 I CB 1.854 39.829 38.000 -0.042 0.000 1.404 88 I HN 0.768 nan 8.210 nan 0.000 0.496 89 A N 4.108 126.915 122.820 -0.021 0.000 1.859 89 A HA 0.006 4.313 4.320 -0.021 0.000 0.212 89 A C 0.750 178.321 177.584 -0.022 0.000 1.238 89 A CA 0.905 52.933 52.037 -0.015 0.000 0.613 89 A CB -0.021 18.973 19.000 -0.010 0.000 0.904 89 A HN 0.659 nan 8.150 nan 0.000 0.457 90 D N -0.108 120.272 120.400 -0.033 0.000 2.441 90 D HA 0.364 4.992 4.640 -0.021 0.000 0.231 90 D C -1.416 174.856 176.300 -0.047 0.000 1.073 90 D CA -0.336 53.642 54.000 -0.035 0.000 0.850 90 D CB 1.195 41.975 40.800 -0.033 0.000 1.062 90 D HN 0.122 nan 8.370 nan 0.000 0.524 91 D N 2.517 122.892 120.400 -0.042 0.000 2.722 91 D HA 0.077 4.704 4.640 -0.021 0.000 0.239 91 D C 0.266 176.539 176.300 -0.045 0.000 1.249 91 D CA 0.102 54.073 54.000 -0.048 0.000 0.830 91 D CB 0.382 41.157 40.800 -0.041 0.000 1.025 91 D HN 0.272 nan 8.370 nan 0.000 0.486 92 Q N -0.609 119.165 119.800 -0.043 0.000 2.164 92 Q HA 0.271 4.599 4.340 -0.021 0.000 0.226 92 Q C -0.228 175.747 176.000 -0.042 0.000 0.813 92 Q CA 0.008 55.787 55.803 -0.040 0.000 0.978 92 Q CB 0.905 29.624 28.738 -0.031 0.000 1.149 92 Q HN 0.222 nan 8.270 nan 0.000 0.489 93 N N 0.311 118.984 118.700 -0.046 0.000 2.610 93 N HA 0.346 5.073 4.740 -0.021 0.000 0.264 93 N C -0.956 174.523 175.510 -0.052 0.000 1.348 93 N CA -0.386 52.638 53.050 -0.044 0.000 0.819 93 N CB 1.748 40.214 38.487 -0.035 0.000 1.521 93 N HN -0.182 nan 8.380 nan 0.000 0.497 94 S N 0.575 116.247 115.700 -0.046 0.000 2.632 94 S HA 0.334 4.792 4.470 -0.021 0.000 0.271 94 S C 0.171 174.747 174.600 -0.040 0.000 1.260 94 S CA -0.681 57.491 58.200 -0.047 0.000 1.010 94 S CB 0.940 64.119 63.200 -0.035 0.000 0.965 94 S HN 0.427 nan 8.310 nan 0.000 0.534 95 L N 2.772 123.971 121.223 -0.040 0.000 2.380 95 L HA 0.426 4.754 4.340 -0.021 0.000 0.273 95 L C 0.094 176.956 176.870 -0.012 0.000 1.138 95 L CA 0.525 55.350 54.840 -0.025 0.000 0.832 95 L CB 0.015 42.062 42.059 -0.020 0.000 1.124 95 L HN 0.805 nan 8.230 nan 0.000 0.454 96 R N 3.833 124.329 120.500 -0.008 0.000 2.764 96 R HA 0.812 5.139 4.340 -0.021 0.000 0.270 96 R C -1.331 174.969 176.300 0.000 0.000 1.014 96 R CA -0.817 55.281 56.100 -0.003 0.000 0.904 96 R CB 1.041 31.337 30.300 -0.007 0.000 1.236 96 R HN 0.586 nan 8.270 nan 0.000 0.466 97 A N 1.323 124.144 122.820 0.002 0.000 2.666 97 A HA 0.592 4.899 4.320 -0.021 0.000 0.312 97 A C 0.660 178.245 177.584 0.001 0.000 1.471 97 A CA 0.355 52.394 52.037 0.003 0.000 1.134 97 A CB -0.931 18.072 19.000 0.005 0.000 1.129 97 A HN 1.261 nan 8.150 nan 0.000 0.539 98 G N 1.427 110.227 108.800 -0.000 0.000 2.716 98 G HA2 -0.032 3.916 3.960 -0.021 0.000 0.686 98 G HA3 -0.032 3.916 3.960 -0.021 0.000 0.686 98 G C 0.600 175.498 174.900 -0.004 0.000 1.337 98 G CA -0.144 44.956 45.100 -0.001 0.000 0.829 98 G HN 1.646 nan 8.290 nan 0.000 0.599 99 S N 0.064 115.761 115.700 -0.005 0.000 2.537 99 S HA -0.003 4.454 4.470 -0.021 0.000 0.240 99 S C 1.512 176.108 174.600 -0.007 0.000 0.981 99 S CA 1.518 59.714 58.200 -0.007 0.000 0.948 99 S CB 0.185 63.381 63.200 -0.007 0.000 0.759 99 S HN 0.721 nan 8.310 nan 0.000 0.531 100 R N 0.382 120.879 120.500 -0.006 0.000 2.616 100 R HA 0.291 4.619 4.340 -0.021 0.000 0.427 100 R C 0.556 176.853 176.300 -0.004 0.000 1.030 100 R CA -0.029 56.068 56.100 -0.005 0.000 1.133 100 R CB 0.939 31.236 30.300 -0.005 0.000 1.444 100 R HN 0.421 nan 8.270 nan 0.000 0.578 101 G N 1.015 109.813 108.800 -0.004 0.000 2.820 101 G HA2 0.477 4.425 3.960 -0.021 0.000 0.291 101 G HA3 0.477 4.425 3.960 -0.021 0.000 0.291 101 G C -2.595 172.304 174.900 -0.002 0.000 1.323 101 G CA -0.993 44.106 45.100 -0.002 0.000 1.055 101 G HN -0.112 nan 8.290 nan 0.000 0.520 102 P HA 0.237 nan 4.420 nan 0.000 0.274 102 P C -0.282 177.018 177.300 0.001 0.000 1.231 102 P CA -0.018 63.083 63.100 0.001 0.000 0.790 102 P CB 0.896 32.598 31.700 0.003 0.000 0.951 103 T N 2.451 117.005 114.554 0.000 0.000 2.884 103 T HA 0.299 4.637 4.350 -0.021 0.000 0.298 103 T C 0.427 175.131 174.700 0.007 0.000 0.998 103 T CA -0.283 61.816 62.100 -0.000 0.000 1.124 103 T CB 0.101 68.966 68.868 -0.004 0.000 0.931 103 T HN 0.193 nan 8.240 nan 0.000 0.531 104 L N 3.763 124.992 121.223 0.009 0.000 2.289 104 L HA 0.312 4.640 4.340 -0.021 0.000 0.285 104 L C 1.458 178.344 176.870 0.028 0.000 1.049 104 L CA -0.731 54.120 54.840 0.019 0.000 0.804 104 L CB 1.034 43.106 42.059 0.022 0.000 1.195 104 L HN 0.549 nan 8.230 nan 0.000 0.428 105 L N 3.008 124.251 121.223 0.033 0.000 2.127 105 L HA -0.208 4.119 4.340 -0.021 0.000 0.211 105 L C 2.185 179.094 176.870 0.065 0.000 1.089 105 L CA 1.790 56.656 54.840 0.043 0.000 0.757 105 L CB -0.377 41.704 42.059 0.037 0.000 0.899 105 L HN 0.765 nan 8.230 nan 0.000 0.434 106 E N -1.503 118.740 120.200 0.071 0.000 2.533 106 E HA -0.159 4.179 4.350 -0.021 0.000 0.201 106 E C 0.430 177.128 176.600 0.163 0.000 1.097 106 E CA 0.433 56.903 56.400 0.116 0.000 0.887 106 E CB -0.624 29.135 29.700 0.099 0.000 0.855 106 E HN 0.365 nan 8.360 nan 0.000 0.540 107 D N 1.231 121.682 120.400 0.085 0.000 2.545 107 D HA -0.067 4.560 4.640 -0.021 0.000 0.227 107 D C 0.261 176.557 176.300 -0.007 0.000 1.150 107 D CA -0.580 53.427 54.000 0.013 0.000 1.046 107 D CB -0.324 40.453 40.800 -0.038 0.000 1.098 107 D HN 0.338 nan 8.370 nan 0.000 0.502 108 F N 0.885 120.843 119.950 0.012 0.000 2.494 108 F HA 0.044 4.561 4.527 -0.017 0.000 0.298 108 F C 1.400 177.211 175.800 0.018 0.000 1.106 108 F CA 0.240 58.250 58.000 0.016 0.000 1.452 108 F CB -0.591 38.418 39.000 0.014 0.000 1.085 108 F HN 0.179 nan 8.300 nan 0.000 0.569 109 I N -0.290 119.853 120.570 -0.711 0.000 2.480 109 I HA -0.125 4.032 4.170 -0.021 0.000 0.251 109 I C 2.326 178.330 176.117 -0.189 0.000 1.124 109 I CA 0.429 61.439 61.300 -0.484 0.000 1.444 109 I CB -0.313 37.355 38.000 -0.552 0.000 1.098 109 I HN 0.260 nan 8.210 nan 0.000 0.428 110 L N 1.234 122.366 121.223 -0.153 0.000 1.961 110 L HA -0.198 4.129 4.340 -0.021 0.000 0.210 110 L C 2.640 179.503 176.870 -0.012 0.000 1.072 110 L CA 1.925 56.723 54.840 -0.070 0.000 0.749 110 L CB -0.559 41.468 42.059 -0.054 0.000 0.889 110 L HN 0.036 nan 8.230 nan 0.000 0.432 111 R N -0.473 120.038 120.500 0.018 0.000 2.096 111 R HA -0.218 4.109 4.340 -0.021 0.000 0.240 111 R C 2.299 178.652 176.300 0.089 0.000 1.139 111 R CA 1.860 57.998 56.100 0.063 0.000 0.952 111 R CB -0.568 29.782 30.300 0.083 0.000 0.854 111 R HN 0.544 nan 8.270 nan 0.000 0.436 112 E N 0.963 121.218 120.200 0.091 0.000 2.035 112 E HA -0.315 4.023 4.350 -0.021 0.000 0.204 112 E C 1.948 178.618 176.600 0.117 0.000 1.025 112 E CA 1.783 58.251 56.400 0.112 0.000 0.835 112 E CB -0.018 29.745 29.700 0.105 0.000 0.764 112 E HN 0.163 nan 8.360 nan 0.000 0.457 113 K N -0.033 120.407 120.400 0.066 0.000 2.032 113 K HA -0.217 4.091 4.320 -0.021 0.000 0.218 113 K C 2.149 178.832 176.600 0.138 0.000 1.054 113 K CA 2.149 58.478 56.287 0.070 0.000 0.941 113 K CB -0.175 32.328 32.500 0.005 0.000 0.720 113 K HN 0.175 nan 8.250 nan 0.000 0.449 114 I N 0.877 121.512 120.570 0.108 0.000 2.315 114 I HA -0.207 3.951 4.170 -0.021 0.000 0.248 114 I C 2.243 178.481 176.117 0.202 0.000 1.117 114 I CA 1.426 62.817 61.300 0.152 0.000 1.404 114 I CB -1.630 36.420 38.000 0.085 0.000 1.071 114 I HN 0.280 nan 8.210 nan 0.000 0.419 115 T N -0.079 114.579 114.554 0.175 0.000 2.607 115 T HA -0.249 4.088 4.350 -0.021 0.000 0.267 115 T C 1.981 176.828 174.700 0.244 0.000 1.049 115 T CA 1.678 63.899 62.100 0.202 0.000 1.162 115 T CB -0.471 68.521 68.868 0.207 0.000 0.863 115 T HN 0.354 nan 8.240 nan 0.000 0.424 116 H N -0.317 118.851 119.070 0.163 0.000 2.352 116 H HA -0.088 4.454 4.556 -0.024 0.000 0.299 116 H C 2.217 177.620 175.328 0.124 0.000 1.097 116 H CA 1.704 57.838 56.048 0.142 0.000 1.311 116 H CB -0.380 29.448 29.762 0.110 0.000 1.377 116 H HN 0.406 nan 8.280 nan 0.000 0.504 117 F N 1.933 121.967 119.950 0.140 0.000 2.102 117 F HA -0.181 4.341 4.527 -0.009 0.000 0.298 117 F C 2.087 177.867 175.800 -0.033 0.000 1.105 117 F CA 1.586 59.623 58.000 0.061 0.000 1.239 117 F CB -0.391 38.630 39.000 0.035 0.000 0.991 117 F HN 0.021 nan 8.300 nan 0.000 0.474 118 D N -0.706 119.632 120.400 -0.104 0.000 2.172 118 D HA -0.204 4.424 4.640 -0.021 0.000 0.196 118 D C 1.380 177.336 176.300 -0.572 0.000 0.999 118 D CA 1.516 55.294 54.000 -0.370 0.000 0.856 118 D CB -0.433 40.150 40.800 -0.361 0.000 0.934 118 D HN 0.482 nan 8.370 nan 0.000 0.453 119 H N -0.392 118.566 119.070 -0.186 0.000 2.469 119 H HA 0.210 4.757 4.556 -0.015 0.000 0.286 119 H C 1.083 176.266 175.328 -0.243 0.000 1.106 119 H CA -0.090 55.839 56.048 -0.198 0.000 1.055 119 H CB 0.470 30.130 29.762 -0.170 0.000 1.618 119 H HN 0.267 nan 8.280 nan 0.000 0.559 120 E N 0.688 120.761 120.200 -0.211 0.000 2.150 120 E HA -0.044 4.294 4.350 -0.021 0.000 0.193 120 E C 0.503 177.036 176.600 -0.112 0.000 0.985 120 E CA 0.555 56.853 56.400 -0.169 0.000 0.814 120 E CB 0.491 30.074 29.700 -0.194 0.000 0.752 120 E HN 0.193 nan 8.360 nan 0.000 0.466 121 R N 0.977 121.407 120.500 -0.116 0.000 2.457 121 R HA 0.350 4.678 4.340 -0.021 0.000 0.284 121 R C 0.451 176.724 176.300 -0.045 0.000 1.024 121 R CA -0.287 55.768 56.100 -0.075 0.000 1.025 121 R CB 0.940 31.191 30.300 -0.082 0.000 1.063 121 R HN 0.182 nan 8.270 nan 0.000 0.493 122 I N -1.102 119.450 120.570 -0.030 0.000 3.023 122 I HA 0.589 4.746 4.170 -0.021 0.000 0.312 122 I C -2.083 174.027 176.117 -0.012 0.000 1.056 122 I CA -2.844 58.445 61.300 -0.018 0.000 1.033 122 I CB 1.282 39.274 38.000 -0.013 0.000 1.233 122 I HN 0.257 nan 8.210 nan 0.000 0.462 123 P HA 0.129 nan 4.420 nan 0.000 0.268 123 P C -0.992 176.311 177.300 0.005 0.000 1.205 123 P CA -0.069 63.031 63.100 -0.000 0.000 0.771 123 P CB 0.392 32.095 31.700 0.005 0.000 0.858 124 E N 1.976 122.180 120.200 0.007 0.000 2.318 124 E HA 0.280 4.618 4.350 -0.021 0.000 0.265 124 E C -0.462 176.155 176.600 0.028 0.000 1.069 124 E CA -1.007 55.402 56.400 0.015 0.000 0.893 124 E CB 0.773 30.479 29.700 0.011 0.000 1.076 124 E HN 0.237 nan 8.360 nan 0.000 0.414 125 R N 1.155 121.680 120.500 0.041 0.000 2.587 125 R HA -0.076 4.252 4.340 -0.021 0.000 0.268 125 R C 1.356 177.697 176.300 0.068 0.000 0.978 125 R CA -0.203 55.935 56.100 0.063 0.000 1.097 125 R CB 0.171 30.523 30.300 0.086 0.000 0.917 125 R HN 0.596 nan 8.270 nan 0.000 0.414 126 I N 1.866 122.487 120.570 0.084 0.000 2.118 126 I HA -0.177 3.981 4.170 -0.021 0.000 0.241 126 I C 1.328 177.494 176.117 0.082 0.000 1.070 126 I CA 1.712 63.063 61.300 0.084 0.000 1.327 126 I CB -1.061 37.004 38.000 0.109 0.000 1.034 126 I HN 0.419 nan 8.210 nan 0.000 0.405 127 V N -3.229 116.766 119.914 0.136 0.000 3.074 127 V HA 0.493 4.601 4.120 -0.021 0.000 0.314 127 V C 0.358 176.563 176.094 0.185 0.000 1.117 127 V CA -0.862 61.504 62.300 0.110 0.000 1.014 127 V CB 1.652 33.577 31.823 0.170 0.000 1.057 127 V HN 0.446 nan 8.190 nan 0.000 0.438 128 H N 0.273 119.405 119.070 0.102 0.000 2.770 128 H HA -0.212 4.331 4.556 -0.021 0.000 0.309 128 H C 1.440 176.796 175.328 0.045 0.000 1.206 128 H CA 0.807 56.902 56.048 0.078 0.000 1.147 128 H CB -1.258 28.548 29.762 0.074 0.000 1.422 128 H HN 1.150 nan 8.280 nan 0.000 0.420 129 A N 0.569 123.447 122.820 0.097 0.000 1.969 129 A HA -0.066 4.241 4.320 -0.021 0.000 0.218 129 A C 1.708 179.325 177.584 0.055 0.000 1.169 129 A CA 1.046 53.122 52.037 0.064 0.000 0.635 129 A CB 0.034 19.054 19.000 0.033 0.000 0.810 129 A HN 0.240 nan 8.150 nan 0.000 0.445 130 R N 0.370 120.906 120.500 0.061 0.000 2.196 130 R HA 0.511 4.838 4.340 -0.021 0.000 0.340 130 R C -0.109 176.237 176.300 0.077 0.000 1.043 130 R CA 0.642 56.779 56.100 0.061 0.000 0.883 130 R CB 0.218 30.553 30.300 0.058 0.000 1.078 130 R HN 0.314 nan 8.270 nan 0.000 0.462 131 G N 0.844 109.675 108.800 0.053 0.000 2.692 131 G HA2 0.556 4.503 3.960 -0.021 0.000 0.291 131 G HA3 0.556 4.503 3.960 -0.021 0.000 0.291 131 G C -1.580 173.324 174.900 0.007 0.000 1.423 131 G CA -0.582 44.529 45.100 0.017 0.000 0.843 131 G HN 0.506 nan 8.290 nan 0.000 0.486 132 S N -1.145 114.529 115.700 -0.044 0.000 2.541 132 S HA 0.903 5.361 4.470 -0.021 0.000 0.280 132 S C -0.133 174.376 174.600 -0.152 0.000 1.112 132 S CA -0.134 58.046 58.200 -0.032 0.000 0.925 132 S CB 1.804 65.051 63.200 0.079 0.000 1.067 132 S HN 1.574 nan 8.310 nan 0.000 0.479 133 A N 1.246 123.956 122.820 -0.184 0.000 2.530 133 A HA 1.058 5.366 4.320 -0.021 0.000 0.288 133 A C -1.154 176.244 177.584 -0.310 0.000 1.172 133 A CA -0.663 51.096 52.037 -0.463 0.000 0.733 133 A CB 1.494 19.998 19.000 -0.826 0.000 1.320 133 A HN 1.587 nan 8.150 nan 0.000 0.419 134 A N -0.135 122.395 122.820 -0.483 0.000 2.608 134 A HA 0.667 4.975 4.320 -0.021 0.000 0.292 134 A C -1.088 176.422 177.584 -0.122 0.000 1.066 134 A CA -0.665 51.299 52.037 -0.123 0.000 0.676 134 A CB 0.523 19.507 19.000 -0.027 0.000 1.277 134 A HN 0.877 nan 8.150 nan 0.000 0.413 135 H N -0.300 118.899 119.070 0.214 0.000 2.509 135 H HA 0.712 5.255 4.556 -0.021 0.000 0.359 135 H C 0.738 176.122 175.328 0.094 0.000 1.253 135 H CA 0.905 57.093 56.048 0.234 0.000 1.373 135 H CB 1.742 31.613 29.762 0.182 0.000 1.555 135 H HN 1.258 nan 8.280 nan 0.000 0.586 136 G N -0.132 108.812 108.800 0.240 0.000 2.364 136 G HA2 0.326 4.273 3.960 -0.021 0.000 0.286 136 G HA3 0.326 4.273 3.960 -0.021 0.000 0.286 136 G C -2.123 172.919 174.900 0.236 0.000 1.241 136 G CA -0.446 44.742 45.100 0.146 0.000 0.887 136 G HN 0.660 nan 8.290 nan 0.000 0.484 137 Y N -1.991 118.374 120.300 0.108 0.000 2.689 137 Y HA 0.847 5.385 4.550 -0.021 0.000 0.333 137 Y C -1.651 174.403 175.900 0.257 0.000 1.208 137 Y CA -2.082 56.118 58.100 0.167 0.000 1.055 137 Y CB 1.651 40.191 38.460 0.133 0.000 1.304 137 Y HN 1.162 nan 8.280 nan 0.000 0.455 138 F N 2.354 122.497 119.950 0.322 0.000 2.608 138 F HA 0.624 5.139 4.527 -0.021 0.000 0.309 138 F C -1.761 174.258 175.800 0.364 0.000 1.103 138 F CA -0.428 57.746 58.000 0.291 0.000 0.954 138 F CB 2.111 41.354 39.000 0.405 0.000 1.267 138 F HN 0.866 nan 8.300 nan 0.000 0.444 139 Q N 5.618 125.012 119.800 -0.676 0.000 2.377 139 Q HA 0.620 4.948 4.340 -0.021 0.000 0.279 139 Q C -3.305 172.099 176.000 -0.993 0.000 1.049 139 Q CA -2.159 53.284 55.803 -0.600 0.000 0.825 139 Q CB 2.869 31.550 28.738 -0.095 0.000 1.401 139 Q HN 0.395 nan 8.270 nan 0.000 0.404 140 P HA 0.173 nan 4.420 nan 0.000 0.282 140 P C -0.269 176.936 177.300 -0.159 0.000 1.249 140 P CA -0.277 62.596 63.100 -0.378 0.000 0.806 140 P CB 0.595 32.218 31.700 -0.129 0.000 0.984 141 Y N 1.326 121.582 120.300 -0.074 0.000 2.224 141 Y HA -0.153 4.385 4.550 -0.021 0.000 0.289 141 Y C 1.115 176.999 175.900 -0.027 0.000 1.146 141 Y CA 0.596 58.674 58.100 -0.037 0.000 1.182 141 Y CB 0.075 38.527 38.460 -0.014 0.000 0.983 141 Y HN 0.365 nan 8.280 nan 0.000 0.524 142 K N -1.228 119.244 120.400 0.119 0.000 2.587 142 K HA 0.293 4.600 4.320 -0.021 0.000 0.276 142 K C -0.842 175.768 176.600 0.016 0.000 0.956 142 K CA -0.861 55.461 56.287 0.059 0.000 0.857 142 K CB 1.342 33.877 32.500 0.059 0.000 1.431 142 K HN -0.244 nan 8.250 nan 0.000 0.420 143 S N 1.705 117.406 115.700 0.002 0.000 2.784 143 S HA -0.020 4.437 4.470 -0.021 0.000 0.322 143 S C 0.640 175.223 174.600 -0.029 0.000 1.234 143 S CA -0.348 57.840 58.200 -0.020 0.000 1.064 143 S CB -0.256 62.935 63.200 -0.015 0.000 0.787 143 S HN 0.599 nan 8.310 nan 0.000 0.506 144 L N 5.113 126.302 121.223 -0.057 0.000 2.611 144 L HA 0.069 4.397 4.340 -0.021 0.000 0.229 144 L C 2.456 179.289 176.870 -0.062 0.000 1.137 144 L CA 0.484 55.288 54.840 -0.060 0.000 0.901 144 L CB -0.695 41.310 42.059 -0.089 0.000 1.098 144 L HN 0.890 nan 8.230 nan 0.000 0.456 145 S N 0.570 116.237 115.700 -0.055 0.000 2.434 145 S HA -0.288 4.169 4.470 -0.021 0.000 0.243 145 S C 1.406 175.981 174.600 -0.041 0.000 1.045 145 S CA 2.150 60.322 58.200 -0.048 0.000 1.019 145 S CB -0.159 63.020 63.200 -0.034 0.000 0.811 145 S HN 0.453 nan 8.310 nan 0.000 0.485 146 D N 1.078 121.457 120.400 -0.036 0.000 2.178 146 D HA 0.027 4.654 4.640 -0.021 0.000 0.202 146 D C 1.762 178.039 176.300 -0.038 0.000 0.974 146 D CA 1.618 55.599 54.000 -0.032 0.000 0.841 146 D CB -0.195 40.591 40.800 -0.024 0.000 0.953 146 D HN 0.836 nan 8.370 nan 0.000 0.478 147 I N -3.955 116.588 120.570 -0.045 0.000 4.070 147 I HA 0.232 4.389 4.170 -0.021 0.000 0.328 147 I C 0.421 176.501 176.117 -0.061 0.000 1.298 147 I CA -0.017 61.253 61.300 -0.051 0.000 1.173 147 I CB 0.869 38.842 38.000 -0.045 0.000 1.051 147 I HN -0.221 nan 8.210 nan 0.000 0.409 148 T N 1.634 116.148 114.554 -0.068 0.000 3.193 148 T HA 0.265 4.602 4.350 -0.021 0.000 0.332 148 T C -0.132 174.520 174.700 -0.080 0.000 1.208 148 T CA -0.747 61.307 62.100 -0.077 0.000 1.080 148 T CB 1.631 70.441 68.868 -0.097 0.000 1.180 148 T HN 0.431 nan 8.240 nan 0.000 0.469 149 K N 2.968 123.329 120.400 -0.065 0.000 2.504 149 K HA 0.582 4.890 4.320 -0.021 0.000 0.199 149 K C 0.628 177.196 176.600 -0.055 0.000 1.028 149 K CA -0.279 55.976 56.287 -0.053 0.000 1.164 149 K CB 0.128 32.606 32.500 -0.037 0.000 0.877 149 K HN 0.486 nan 8.250 nan 0.000 0.508 150 A N 1.717 124.485 122.820 -0.086 0.000 2.438 150 A HA 0.017 4.325 4.320 -0.021 0.000 0.280 150 A C 0.399 177.937 177.584 -0.076 0.000 1.160 150 A CA -0.255 51.737 52.037 -0.075 0.000 0.821 150 A CB 0.065 18.980 19.000 -0.141 0.000 1.101 150 A HN 0.469 nan 8.150 nan 0.000 0.515 151 D N 2.378 122.791 120.400 0.021 0.000 2.160 151 D HA -0.311 4.317 4.640 -0.021 0.000 0.189 151 D C 1.447 177.783 176.300 0.061 0.000 1.003 151 D CA 2.858 56.889 54.000 0.052 0.000 0.846 151 D CB -0.306 40.551 40.800 0.096 0.000 0.949 151 D HN 0.793 nan 8.370 nan 0.000 0.446 152 F N -0.552 119.399 119.950 0.001 0.000 2.449 152 F HA 0.018 4.532 4.527 -0.020 0.000 0.299 152 F C 1.313 177.199 175.800 0.143 0.000 1.092 152 F CA 0.534 58.581 58.000 0.078 0.000 1.446 152 F CB -0.310 38.720 39.000 0.051 0.000 1.084 152 F HN 0.010 nan 8.300 nan 0.000 0.567 153 L N 0.647 121.470 121.223 -0.667 0.000 2.693 153 L HA 0.147 4.474 4.340 -0.021 0.000 0.235 153 L C 1.949 178.702 176.870 -0.195 0.000 1.127 153 L CA 0.447 54.997 54.840 -0.482 0.000 0.914 153 L CB -0.140 41.512 42.059 -0.679 0.000 1.193 153 L HN 0.325 nan 8.230 nan 0.000 0.502 154 S N -1.892 113.739 115.700 -0.115 0.000 2.631 154 S HA 0.071 4.528 4.470 -0.021 0.000 0.217 154 S C 0.143 174.729 174.600 -0.023 0.000 0.958 154 S CA -0.226 57.937 58.200 -0.062 0.000 0.920 154 S CB -0.134 63.041 63.200 -0.041 0.000 0.776 154 S HN 0.419 nan 8.310 nan 0.000 0.517 155 D N 0.071 120.465 120.400 -0.010 0.000 2.625 155 D HA 0.234 4.861 4.640 -0.021 0.000 0.203 155 D C -3.123 173.186 176.300 0.016 0.000 1.230 155 D CA -1.169 52.836 54.000 0.008 0.000 0.784 155 D CB 1.204 42.014 40.800 0.018 0.000 1.936 155 D HN -0.140 nan 8.370 nan 0.000 0.522 156 P HA 0.114 nan 4.420 nan 0.000 0.242 156 P C 0.554 177.869 177.300 0.025 0.000 1.197 156 P CA 0.379 63.489 63.100 0.016 0.000 0.765 156 P CB 0.307 32.030 31.700 0.039 0.000 0.936 157 N N -0.621 118.096 118.700 0.030 0.000 2.392 157 N HA 0.002 4.730 4.740 -0.021 0.000 0.177 157 N C 0.612 176.148 175.510 0.044 0.000 1.066 157 N CA 0.357 53.426 53.050 0.031 0.000 0.895 157 N CB 0.009 38.511 38.487 0.025 0.000 0.988 157 N HN 0.176 nan 8.380 nan 0.000 0.457 158 K N 1.528 121.964 120.400 0.061 0.000 2.349 158 K HA 0.201 4.509 4.320 -0.021 0.000 0.288 158 K C -0.507 176.176 176.600 0.138 0.000 1.058 158 K CA -0.074 56.271 56.287 0.096 0.000 0.953 158 K CB 0.532 33.097 32.500 0.109 0.000 0.997 158 K HN -0.089 nan 8.250 nan 0.000 0.477 159 I N 3.909 124.567 120.570 0.146 0.000 2.354 159 I HA 0.155 4.313 4.170 -0.021 0.000 0.292 159 I C -0.082 176.203 176.117 0.280 0.000 0.989 159 I CA -0.494 60.927 61.300 0.202 0.000 1.188 159 I CB 1.725 39.784 38.000 0.097 0.000 1.342 159 I HN 0.581 nan 8.210 nan 0.000 0.457 160 T N 7.815 122.633 114.554 0.439 0.000 2.758 160 T HA 0.367 4.705 4.350 -0.021 0.000 0.285 160 T C -2.459 172.498 174.700 0.429 0.000 0.981 160 T CA -1.365 61.011 62.100 0.461 0.000 0.965 160 T CB 1.615 70.864 68.868 0.635 0.000 0.927 160 T HN 0.295 nan 8.240 nan 0.000 0.448 161 P HA 0.283 nan 4.420 nan 0.000 0.271 161 P C -0.665 176.820 177.300 0.309 0.000 1.216 161 P CA -0.432 62.813 63.100 0.241 0.000 0.776 161 P CB 0.547 32.264 31.700 0.028 0.000 0.881 162 V N 0.427 120.474 119.914 0.222 0.000 3.040 162 V HA 0.742 4.850 4.120 -0.021 0.000 0.312 162 V C -1.398 174.816 176.094 0.200 0.000 1.115 162 V CA -0.975 61.398 62.300 0.122 0.000 0.998 162 V CB 2.248 33.915 31.823 -0.261 0.000 1.042 162 V HN 0.300 nan 8.190 nan 0.000 0.433 163 F N 2.314 122.223 119.950 -0.068 0.000 2.529 163 F HA 0.867 5.381 4.527 -0.022 0.000 0.320 163 F C -0.825 174.765 175.800 -0.351 0.000 1.118 163 F CA -0.982 56.882 58.000 -0.225 0.000 0.915 163 F CB 2.044 40.944 39.000 -0.167 0.000 1.161 163 F HN 0.537 nan 8.300 nan 0.000 0.445 164 V N 6.488 125.815 119.914 -0.977 0.000 2.588 164 V HA 0.550 4.658 4.120 -0.021 0.000 0.304 164 V C -0.829 174.548 176.094 -1.195 0.000 1.042 164 V CA -0.840 60.886 62.300 -0.957 0.000 0.877 164 V CB 2.071 33.368 31.823 -0.876 0.000 0.996 164 V HN 0.726 nan 8.190 nan 0.000 0.425 165 R N 3.741 123.609 120.500 -1.053 0.000 2.393 165 R HA 0.650 4.977 4.340 -0.021 0.000 0.315 165 R C -1.592 174.139 176.300 -0.948 0.000 0.952 165 R CA -0.366 55.210 56.100 -0.873 0.000 0.842 165 R CB 1.054 31.029 30.300 -0.540 0.000 1.163 165 R HN 0.533 nan 8.270 nan 0.000 0.450 166 F N 1.847 121.402 119.950 -0.659 0.000 2.432 166 F HA 0.563 5.077 4.527 -0.022 0.000 0.329 166 F C 0.432 175.914 175.800 -0.530 0.000 1.076 166 F CA -0.270 57.246 58.000 -0.806 0.000 1.018 166 F CB 2.165 40.178 39.000 -1.645 0.000 1.201 166 F HN 0.593 nan 8.300 nan 0.000 0.489 167 S N -1.203 114.452 115.700 -0.074 0.000 2.588 167 S HA 0.631 5.089 4.470 -0.021 0.000 0.269 167 S C -0.641 174.107 174.600 0.247 0.000 1.157 167 S CA -0.953 57.314 58.200 0.112 0.000 0.824 167 S CB 1.285 64.587 63.200 0.170 0.000 1.126 167 S HN 0.729 nan 8.310 nan 0.000 0.464 168 T N -1.222 113.459 114.554 0.211 0.000 2.833 168 T HA 0.659 4.997 4.350 -0.021 0.000 0.292 168 T C 0.923 175.660 174.700 0.063 0.000 1.031 168 T CA -0.191 62.008 62.100 0.164 0.000 0.937 168 T CB 0.323 69.252 68.868 0.101 0.000 1.256 168 T HN 0.591 nan 8.240 nan 0.000 0.551 169 V N -0.093 119.796 119.914 -0.040 0.000 2.854 169 V HA 0.081 4.189 4.120 -0.021 0.000 0.236 169 V C 2.822 178.825 176.094 -0.151 0.000 1.157 169 V CA 0.419 62.566 62.300 -0.256 0.000 1.187 169 V CB -0.538 31.195 31.823 -0.150 0.000 0.949 169 V HN 0.852 nan 8.190 nan 0.000 0.488 170 Q N 0.974 120.720 119.800 -0.091 0.000 2.033 170 Q HA 0.044 4.372 4.340 -0.021 0.000 0.196 170 Q C 1.306 177.258 176.000 -0.079 0.000 0.970 170 Q CA 1.458 57.200 55.803 -0.101 0.000 0.828 170 Q CB -0.357 28.309 28.738 -0.121 0.000 0.895 170 Q HN 0.589 nan 8.270 nan 0.000 0.440 171 G N -0.224 108.541 108.800 -0.059 0.000 2.606 171 G HA2 0.393 4.341 3.960 -0.021 0.000 0.252 171 G HA3 0.393 4.341 3.960 -0.021 0.000 0.252 171 G C 0.134 175.016 174.900 -0.031 0.000 1.206 171 G CA 0.061 45.130 45.100 -0.052 0.000 0.861 171 G HN 0.350 nan 8.290 nan 0.000 0.561 172 G N -0.999 107.781 108.800 -0.034 0.000 2.611 172 G HA2 0.469 4.416 3.960 -0.021 0.000 0.273 172 G HA3 0.469 4.416 3.960 -0.021 0.000 0.273 172 G C 1.432 176.329 174.900 -0.004 0.000 1.305 172 G CA 0.451 45.539 45.100 -0.021 0.000 1.010 172 G HN 1.120 nan 8.290 nan 0.000 0.509 173 A N -1.059 121.762 122.820 0.001 0.000 2.084 173 A HA 0.096 4.404 4.320 -0.021 0.000 0.221 173 A C 2.027 179.615 177.584 0.008 0.000 1.161 173 A CA 2.124 54.167 52.037 0.010 0.000 0.653 173 A CB -0.357 18.648 19.000 0.008 0.000 0.802 173 A HN 1.320 nan 8.150 nan 0.000 0.457 174 G N -0.535 108.263 108.800 -0.004 0.000 3.899 174 G HA2 0.404 4.352 3.960 -0.021 0.000 0.293 174 G HA3 0.404 4.352 3.960 -0.021 0.000 0.293 174 G C 0.401 175.294 174.900 -0.013 0.000 1.054 174 G CA 0.675 45.772 45.100 -0.006 0.000 0.846 174 G HN 0.638 nan 8.290 nan 0.000 0.525 175 S N -0.246 115.447 115.700 -0.012 0.000 2.713 175 S HA 0.796 5.253 4.470 -0.021 0.000 0.277 175 S C 0.522 175.118 174.600 -0.007 0.000 1.168 175 S CA -0.137 58.051 58.200 -0.020 0.000 0.994 175 S CB 1.694 64.877 63.200 -0.028 0.000 1.054 175 S HN 0.650 nan 8.310 nan 0.000 0.555 176 A N 0.190 123.002 122.820 -0.013 0.000 2.351 176 A HA 0.381 4.689 4.320 -0.021 0.000 0.257 176 A C 0.491 178.077 177.584 0.004 0.000 1.087 176 A CA -0.467 51.564 52.037 -0.009 0.000 0.798 176 A CB -0.236 18.753 19.000 -0.019 0.000 1.033 176 A HN 0.855 nan 8.150 nan 0.000 0.488 177 D N 0.199 120.601 120.400 0.002 0.000 2.249 177 D HA 0.007 4.635 4.640 -0.021 0.000 0.205 177 D C 0.655 176.944 176.300 -0.018 0.000 0.962 177 D CA 1.746 55.751 54.000 0.008 0.000 0.860 177 D CB 0.057 40.843 40.800 -0.023 0.000 0.955 177 D HN 0.584 nan 8.370 nan 0.000 0.505 178 T N 0.285 114.823 114.554 -0.027 0.000 3.383 178 T HA 0.458 4.795 4.350 -0.021 0.000 0.324 178 T C 0.216 174.908 174.700 -0.014 0.000 1.822 178 T CA -0.696 61.384 62.100 -0.034 0.000 1.424 178 T CB -0.023 68.820 68.868 -0.042 0.000 1.093 178 T HN -0.113 nan 8.240 nan 0.000 0.748 179 V N -1.067 118.848 119.914 0.000 0.000 3.040 179 V HA 0.663 4.771 4.120 -0.021 0.000 0.312 179 V C -0.062 176.049 176.094 0.027 0.000 1.115 179 V CA -1.894 60.411 62.300 0.008 0.000 0.998 179 V CB 2.031 33.855 31.823 0.002 0.000 1.042 179 V HN 0.571 nan 8.190 nan 0.000 0.433 180 R N 1.789 122.309 120.500 0.033 0.000 2.370 180 R HA 0.525 4.853 4.340 -0.021 0.000 0.309 180 R C -1.010 175.322 176.300 0.053 0.000 1.059 180 R CA 0.424 56.558 56.100 0.057 0.000 0.981 180 R CB 0.056 30.396 30.300 0.067 0.000 0.972 180 R HN 1.018 nan 8.270 nan 0.000 0.437 181 D N 3.537 123.992 120.400 0.091 0.000 2.884 181 D HA 0.088 4.716 4.640 -0.021 0.000 0.255 181 D C -0.604 175.802 176.300 0.176 0.000 1.142 181 D CA -0.599 53.465 54.000 0.106 0.000 0.726 181 D CB 0.922 41.763 40.800 0.068 0.000 1.436 181 D HN 0.225 nan 8.370 nan 0.000 0.441 182 I N 1.752 122.465 120.570 0.237 0.000 2.948 182 I HA 0.094 4.252 4.170 -0.021 0.000 0.290 182 I C 1.087 177.369 176.117 0.275 0.000 1.226 182 I CA 0.295 61.761 61.300 0.278 0.000 1.413 182 I CB -0.152 38.068 38.000 0.367 0.000 1.352 182 I HN 0.263 nan 8.210 nan 0.000 0.597 183 R N 2.870 123.553 120.500 0.306 0.000 2.732 183 R HA 0.637 4.965 4.340 -0.021 0.000 0.278 183 R C -0.071 176.453 176.300 0.374 0.000 0.976 183 R CA -0.811 55.491 56.100 0.336 0.000 0.963 183 R CB 1.461 31.971 30.300 0.349 0.000 1.150 183 R HN 0.803 nan 8.270 nan 0.000 0.478 184 G N 0.479 109.498 108.800 0.365 0.000 2.410 184 G HA2 0.550 4.497 3.960 -0.021 0.000 0.330 184 G HA3 0.550 4.497 3.960 -0.021 0.000 0.330 184 G C -1.426 173.578 174.900 0.173 0.000 1.142 184 G CA -0.147 45.095 45.100 0.237 0.000 0.902 184 G HN 0.326 nan 8.290 nan 0.000 0.491 185 F N 1.874 121.798 119.950 -0.043 0.000 2.810 185 F HA 0.666 5.181 4.527 -0.020 0.000 0.373 185 F C -0.060 175.583 175.800 -0.262 0.000 1.174 185 F CA -1.616 56.296 58.000 -0.146 0.000 1.141 185 F CB 1.011 40.042 39.000 0.052 0.000 1.420 185 F HN 0.665 nan 8.300 nan 0.000 0.518 186 A N 3.003 125.759 122.820 -0.106 0.000 2.350 186 A HA 0.880 5.188 4.320 -0.021 0.000 0.324 186 A C -0.666 176.740 177.584 -0.298 0.000 1.118 186 A CA -0.491 51.439 52.037 -0.178 0.000 0.783 186 A CB 1.274 20.121 19.000 -0.255 0.000 1.236 186 A HN 0.517 nan 8.150 nan 0.000 0.457 187 T N 1.517 115.898 114.554 -0.289 0.000 2.916 187 T HA 0.401 4.738 4.350 -0.021 0.000 0.298 187 T C -0.719 173.694 174.700 -0.478 0.000 1.031 187 T CA -0.521 61.318 62.100 -0.435 0.000 0.993 187 T CB 1.339 69.925 68.868 -0.471 0.000 1.045 187 T HN 0.620 nan 8.240 nan 0.000 0.454 188 K N 3.000 123.129 120.400 -0.452 0.000 2.281 188 K HA 0.482 4.789 4.320 -0.021 0.000 0.272 188 K C -1.259 175.070 176.600 -0.452 0.000 1.048 188 K CA -0.569 55.462 56.287 -0.427 0.000 0.898 188 K CB 0.365 32.648 32.500 -0.362 0.000 1.128 188 K HN 0.416 nan 8.250 nan 0.000 0.460 189 F N 4.329 124.032 119.950 -0.410 0.000 2.371 189 F HA 0.221 4.736 4.527 -0.020 0.000 0.363 189 F C -0.284 175.394 175.800 -0.204 0.000 1.122 189 F CA -0.552 57.296 58.000 -0.253 0.000 1.129 189 F CB 0.624 39.360 39.000 -0.440 0.000 1.173 189 F HN 0.463 nan 8.300 nan 0.000 0.489 190 Y N 1.942 122.302 120.300 0.100 0.000 2.667 190 Y HA 0.153 4.690 4.550 -0.021 0.000 0.340 190 Y C 1.268 177.234 175.900 0.109 0.000 1.303 190 Y CA -0.919 57.230 58.100 0.082 0.000 1.769 190 Y CB -0.462 38.040 38.460 0.070 0.000 1.804 190 Y HN 0.566 nan 8.280 nan 0.000 0.451 191 T N -2.547 112.119 114.554 0.187 0.000 2.701 191 T HA 0.041 4.378 4.350 -0.021 0.000 0.303 191 T C 0.925 175.723 174.700 0.163 0.000 1.030 191 T CA -0.559 61.653 62.100 0.185 0.000 1.010 191 T CB 0.858 69.801 68.868 0.125 0.000 1.007 191 T HN 0.648 nan 8.240 nan 0.000 0.532 192 E N -0.215 120.078 120.200 0.155 0.000 2.502 192 E HA 0.056 4.394 4.350 -0.021 0.000 0.194 192 E C 0.941 177.594 176.600 0.089 0.000 1.062 192 E CA 0.254 56.723 56.400 0.115 0.000 0.867 192 E CB 0.177 29.942 29.700 0.107 0.000 0.888 192 E HN 0.726 nan 8.360 nan 0.000 0.510 193 E N 0.199 120.452 120.200 0.088 0.000 2.758 193 E HA 0.226 4.564 4.350 -0.021 0.000 0.215 193 E C 0.076 176.703 176.600 0.046 0.000 0.985 193 E CA -0.297 56.140 56.400 0.061 0.000 1.102 193 E CB 1.355 31.091 29.700 0.060 0.000 1.042 193 E HN 0.208 nan 8.360 nan 0.000 0.480 194 G N 0.927 109.758 108.800 0.052 0.000 2.351 194 G HA2 -0.047 3.901 3.960 -0.021 0.000 0.353 194 G HA3 -0.047 3.901 3.960 -0.021 0.000 0.353 194 G C -1.057 173.857 174.900 0.024 0.000 1.358 194 G CA -1.089 44.031 45.100 0.034 0.000 0.995 194 G HN 0.005 nan 8.290 nan 0.000 0.611 195 I N 0.608 121.172 120.570 -0.010 0.000 2.496 195 I HA 0.374 4.531 4.170 -0.021 0.000 0.285 195 I C -0.157 175.950 176.117 -0.016 0.000 1.080 195 I CA 0.020 61.275 61.300 -0.075 0.000 1.404 195 I CB 0.881 38.788 38.000 -0.155 0.000 1.403 195 I HN 0.451 nan 8.210 nan 0.000 0.539 196 F N 6.618 126.428 119.950 -0.233 0.000 2.427 196 F HA 0.443 4.958 4.527 -0.020 0.000 0.348 196 F C -0.574 175.122 175.800 -0.175 0.000 1.125 196 F CA -1.156 56.677 58.000 -0.278 0.000 0.989 196 F CB 0.699 39.359 39.000 -0.567 0.000 1.165 196 F HN 0.345 nan 8.300 nan 0.000 0.442 197 D N 6.455 126.570 120.400 -0.474 0.000 2.232 197 D HA 0.276 4.903 4.640 -0.021 0.000 0.242 197 D C -1.018 174.818 176.300 -0.773 0.000 1.093 197 D CA -0.087 53.587 54.000 -0.543 0.000 0.845 197 D CB 2.219 42.852 40.800 -0.278 0.000 1.124 197 D HN 0.501 nan 8.370 nan 0.000 0.467 198 L N 3.995 124.779 121.223 -0.731 0.000 2.313 198 L HA 0.284 4.612 4.340 -0.021 0.000 0.273 198 L C -1.248 175.463 176.870 -0.264 0.000 1.028 198 L CA -0.798 53.682 54.840 -0.600 0.000 0.871 198 L CB 1.135 42.788 42.059 -0.677 0.000 1.242 198 L HN 0.044 nan 8.230 nan 0.000 0.434 199 V N 5.355 125.174 119.914 -0.158 0.000 2.320 199 V HA 0.820 4.928 4.120 -0.021 0.000 0.265 199 V C 0.810 176.880 176.094 -0.040 0.000 1.048 199 V CA 0.013 62.251 62.300 -0.104 0.000 0.865 199 V CB 0.348 32.111 31.823 -0.100 0.000 1.043 199 V HN 0.862 nan 8.190 nan 0.000 0.474 200 G N 3.652 112.444 108.800 -0.014 0.000 2.730 200 G HA2 0.665 4.613 3.960 -0.021 0.000 0.289 200 G HA3 0.665 4.613 3.960 -0.021 0.000 0.289 200 G C -1.103 173.867 174.900 0.116 0.000 1.341 200 G CA -0.673 44.452 45.100 0.041 0.000 0.932 200 G HN 0.478 nan 8.290 nan 0.000 0.481 201 N N -0.760 118.043 118.700 0.172 0.000 2.653 201 N HA 0.263 4.991 4.740 -0.021 0.000 0.294 201 N C 0.417 176.144 175.510 0.362 0.000 1.305 201 N CA -0.772 52.438 53.050 0.268 0.000 0.827 201 N CB 1.310 39.950 38.487 0.255 0.000 1.415 201 N HN 0.571 nan 8.380 nan 0.000 0.546 202 N N -1.360 117.570 118.700 0.384 0.000 2.270 202 N HA -0.017 4.711 4.740 -0.021 0.000 0.198 202 N C -0.411 175.380 175.510 0.467 0.000 1.117 202 N CA -0.104 53.224 53.050 0.464 0.000 0.845 202 N CB -0.135 38.592 38.487 0.399 0.000 0.980 202 N HN 0.542 nan 8.380 nan 0.000 0.486 203 T N -3.312 111.336 114.554 0.157 0.000 2.908 203 T HA 0.478 4.815 4.350 -0.021 0.000 0.290 203 T C -2.483 171.577 174.700 -1.066 0.000 1.034 203 T CA -1.748 60.031 62.100 -0.534 0.000 1.010 203 T CB 2.867 71.418 68.868 -0.528 0.000 1.068 203 T HN -0.261 nan 8.240 nan 0.000 0.481 204 P HA 0.202 nan 4.420 nan 0.000 0.245 204 P C 0.403 177.217 177.300 -0.811 0.000 1.212 204 P CA 0.147 62.292 63.100 -1.592 0.000 0.774 204 P CB -0.095 30.702 31.700 -1.505 0.000 0.999 205 I N -4.902 115.184 120.570 -0.808 0.000 2.994 205 I HA 0.478 4.635 4.170 -0.021 0.000 0.306 205 I C -1.151 174.758 176.117 -0.345 0.000 1.195 205 I CA -1.740 59.269 61.300 -0.485 0.000 1.001 205 I CB 1.751 39.468 38.000 -0.472 0.000 1.244 205 I HN -0.248 nan 8.210 nan 0.000 0.437 206 F N 1.748 121.482 119.950 -0.360 0.000 2.321 206 F HA 0.435 4.949 4.527 -0.021 0.000 0.318 206 F C 0.593 176.195 175.800 -0.331 0.000 1.129 206 F CA -0.503 57.308 58.000 -0.315 0.000 1.074 206 F CB 1.235 40.155 39.000 -0.133 0.000 1.432 206 F HN 0.445 nan 8.300 nan 0.000 0.502 207 F N 1.136 120.416 119.950 -1.115 0.000 2.335 207 F HA 0.132 4.647 4.527 -0.021 0.000 0.296 207 F C 0.422 175.970 175.800 -0.420 0.000 1.091 207 F CA 0.527 58.011 58.000 -0.859 0.000 1.399 207 F CB 0.178 38.229 39.000 -1.581 0.000 1.067 207 F HN 0.103 nan 8.300 nan 0.000 0.520 208 I N -3.427 117.118 120.570 -0.041 0.000 3.042 208 I HA 0.352 4.510 4.170 -0.021 0.000 0.310 208 I C 0.303 176.537 176.117 0.195 0.000 1.117 208 I CA -0.806 60.570 61.300 0.127 0.000 1.003 208 I CB 1.820 39.930 38.000 0.184 0.000 1.228 208 I HN -0.113 nan 8.210 nan 0.000 0.443 209 Q N 0.348 120.236 119.800 0.146 0.000 2.226 209 Q HA 0.152 4.479 4.340 -0.021 0.000 0.199 209 Q C -0.198 175.866 176.000 0.107 0.000 0.945 209 Q CA 0.493 56.364 55.803 0.112 0.000 0.861 209 Q CB 0.367 29.147 28.738 0.070 0.000 0.953 209 Q HN 0.686 nan 8.270 nan 0.000 0.490 210 D N -0.426 120.048 120.400 0.125 0.000 2.217 210 D HA 0.316 4.944 4.640 -0.021 0.000 0.243 210 D C 0.218 176.611 176.300 0.156 0.000 1.054 210 D CA -0.164 53.904 54.000 0.113 0.000 0.838 210 D CB 1.812 42.675 40.800 0.105 0.000 1.162 210 D HN 0.076 nan 8.370 nan 0.000 0.472 211 A N 3.522 126.403 122.820 0.101 0.000 2.032 211 A HA -0.246 4.061 4.320 -0.021 0.000 0.221 211 A C 1.813 179.504 177.584 0.177 0.000 1.165 211 A CA 1.726 53.817 52.037 0.090 0.000 0.645 211 A CB -0.809 18.185 19.000 -0.009 0.000 0.807 211 A HN 0.853 nan 8.150 nan 0.000 0.453 212 H N -0.480 118.648 119.070 0.097 0.000 2.489 212 H HA -0.022 4.522 4.556 -0.020 0.000 0.293 212 H C 1.429 176.841 175.328 0.140 0.000 1.066 212 H CA 1.578 57.686 56.048 0.099 0.000 1.305 212 H CB 0.218 30.021 29.762 0.068 0.000 1.386 212 H HN 0.230 nan 8.280 nan 0.000 0.551 213 K N -0.249 120.342 120.400 0.318 0.000 2.393 213 K HA -0.047 4.260 4.320 -0.021 0.000 0.193 213 K C 1.561 178.339 176.600 0.297 0.000 1.026 213 K CA 0.052 56.526 56.287 0.311 0.000 1.064 213 K CB -0.265 32.439 32.500 0.339 0.000 0.833 213 K HN 0.335 nan 8.250 nan 0.000 0.521 214 F N 2.908 122.937 119.950 0.131 0.000 2.043 214 F HA -0.225 4.289 4.527 -0.021 0.000 0.297 214 F C -0.849 174.994 175.800 0.071 0.000 1.118 214 F CA 1.748 59.838 58.000 0.150 0.000 1.202 214 F CB -0.614 38.455 39.000 0.115 0.000 0.965 214 F HN 0.062 nan 8.300 nan 0.000 0.482 215 P HA -0.142 nan 4.420 nan 0.000 0.219 215 P C 0.892 177.950 177.300 -0.403 0.000 1.146 215 P CA 1.761 64.668 63.100 -0.322 0.000 0.808 215 P CB -0.069 31.475 31.700 -0.259 0.000 0.779 216 D N -1.341 118.971 120.400 -0.146 0.000 2.085 216 D HA -0.138 4.490 4.640 -0.021 0.000 0.199 216 D C 1.772 177.912 176.300 -0.267 0.000 0.981 216 D CA 1.035 54.989 54.000 -0.076 0.000 0.834 216 D CB -0.944 39.968 40.800 0.187 0.000 0.992 216 D HN 0.142 nan 8.370 nan 0.000 0.457 217 F N 2.056 121.677 119.950 -0.549 0.000 2.095 217 F HA -0.229 4.285 4.527 -0.020 0.000 0.298 217 F C 2.186 177.637 175.800 -0.581 0.000 1.104 217 F CA 1.147 58.584 58.000 -0.938 0.000 1.232 217 F CB -0.284 38.319 39.000 -0.662 0.000 0.987 217 F HN -0.239 nan 8.300 nan 0.000 0.475 218 V N 0.444 120.044 119.914 -0.525 0.000 2.332 218 V HA -0.363 3.745 4.120 -0.021 0.000 0.248 218 V C 2.320 178.226 176.094 -0.313 0.000 1.055 218 V CA 2.507 64.493 62.300 -0.524 0.000 1.038 218 V CB -1.185 30.329 31.823 -0.515 0.000 0.651 218 V HN 0.498 nan 8.190 nan 0.000 0.450 219 H N -0.350 118.524 119.070 -0.328 0.000 2.421 219 H HA -0.090 4.454 4.556 -0.020 0.000 0.298 219 H C 2.295 177.499 175.328 -0.207 0.000 1.087 219 H CA 0.988 56.915 56.048 -0.201 0.000 1.330 219 H CB 0.087 29.783 29.762 -0.109 0.000 1.388 219 H HN 0.491 nan 8.280 nan 0.000 0.526 220 A N 0.287 122.976 122.820 -0.218 0.000 1.968 220 A HA -0.062 4.246 4.320 -0.021 0.000 0.217 220 A C 2.409 179.861 177.584 -0.220 0.000 1.169 220 A CA 0.951 52.858 52.037 -0.217 0.000 0.638 220 A CB -0.422 18.366 19.000 -0.354 0.000 0.812 220 A HN 0.295 nan 8.150 nan 0.000 0.446 221 V N -0.263 119.398 119.914 -0.422 0.000 2.878 221 V HA 0.024 4.132 4.120 -0.021 0.000 0.250 221 V C 0.720 176.761 176.094 -0.088 0.000 1.075 221 V CA 0.682 62.786 62.300 -0.327 0.000 1.096 221 V CB -0.452 30.970 31.823 -0.668 0.000 0.724 221 V HN 0.300 nan 8.190 nan 0.000 0.467 222 K N 1.544 121.869 120.400 -0.125 0.000 2.286 222 K HA 0.204 4.511 4.320 -0.021 0.000 0.256 222 K C -2.322 174.225 176.600 -0.088 0.000 0.999 222 K CA -1.698 54.529 56.287 -0.101 0.000 0.908 222 K CB -0.401 32.036 32.500 -0.104 0.000 0.981 222 K HN 0.173 nan 8.250 nan 0.000 0.500 223 P HA -0.045 nan 4.420 nan 0.000 0.265 223 P C -0.412 176.815 177.300 -0.123 0.000 1.187 223 P CA 0.493 63.450 63.100 -0.238 0.000 0.766 223 P CB 0.292 31.863 31.700 -0.216 0.000 0.820 224 E N 4.905 125.072 120.200 -0.055 0.000 2.383 224 E HA 0.025 4.363 4.350 -0.021 0.000 0.264 224 E C -1.273 175.360 176.600 0.056 0.000 1.050 224 E CA -1.470 54.994 56.400 0.107 0.000 0.896 224 E CB 0.078 29.967 29.700 0.314 0.000 0.982 224 E HN 0.394 nan 8.360 nan 0.000 0.424 225 P HA -0.211 nan 4.420 nan 0.000 0.218 225 P C 1.037 178.389 177.300 0.087 0.000 1.149 225 P CA 1.457 64.584 63.100 0.045 0.000 0.817 225 P CB -0.027 31.697 31.700 0.039 0.000 0.785 226 H N -1.225 117.879 119.070 0.057 0.000 2.333 226 H HA -0.063 4.481 4.556 -0.020 0.000 0.302 226 H C 1.475 176.904 175.328 0.168 0.000 1.075 226 H CA 1.459 57.531 56.048 0.040 0.000 1.348 226 H CB -1.264 28.449 29.762 -0.081 0.000 1.393 226 H HN 0.295 nan 8.280 nan 0.000 0.509 227 W N 0.038 120.963 121.300 -0.626 0.000 2.871 227 W HA 0.691 5.340 4.660 -0.019 0.000 0.340 227 W C 0.499 176.856 176.519 -0.271 0.000 1.058 227 W CA -0.809 56.320 57.345 -0.360 0.000 1.633 227 W CB -0.658 28.605 29.460 -0.328 0.000 1.067 227 W HN 0.447 nan 8.180 nan 0.000 0.554 228 A N 1.186 123.966 122.820 -0.068 0.000 2.876 228 A HA -0.124 4.183 4.320 -0.021 0.000 0.287 228 A C -0.426 176.918 177.584 -0.401 0.000 1.455 228 A CA 1.312 53.233 52.037 -0.194 0.000 0.744 228 A CB -2.414 16.500 19.000 -0.144 0.000 1.041 228 A HN 0.449 nan 8.150 nan 0.000 0.500 229 I N 0.009 120.218 120.570 -0.601 0.000 2.686 229 I HA 0.540 4.697 4.170 -0.021 0.000 0.295 229 I C -2.504 173.300 176.117 -0.522 0.000 1.114 229 I CA -2.299 58.560 61.300 -0.734 0.000 1.038 229 I CB 2.922 40.064 38.000 -1.430 0.000 1.238 229 I HN 0.188 nan 8.210 nan 0.000 0.420 230 P HA 0.321 nan 4.420 nan 0.000 0.287 230 P C -1.473 175.645 177.300 -0.303 0.000 1.292 230 P CA -0.867 61.996 63.100 -0.396 0.000 0.879 230 P CB 1.175 32.708 31.700 -0.279 0.000 1.214 231 Q N 0.250 119.913 119.800 -0.227 0.000 2.295 231 Q HA 0.474 4.802 4.340 -0.021 0.000 0.259 231 Q C 0.923 176.852 176.000 -0.119 0.000 0.976 231 Q CA 0.954 56.661 55.803 -0.161 0.000 0.923 231 Q CB -0.658 27.998 28.738 -0.136 0.000 1.185 231 Q HN 0.801 nan 8.270 nan 0.000 0.410 232 G N 3.690 112.429 108.800 -0.103 0.000 2.295 232 G HA2 -0.279 3.669 3.960 -0.021 0.000 0.287 232 G HA3 -0.279 3.669 3.960 -0.021 0.000 0.287 232 G C -0.509 174.352 174.900 -0.066 0.000 1.055 232 G CA 0.435 45.492 45.100 -0.073 0.000 0.922 232 G HN 0.549 nan 8.290 nan 0.000 0.503 233 Q N -1.022 118.730 119.800 -0.079 0.000 2.315 233 Q HA 0.521 4.848 4.340 -0.021 0.000 0.273 233 Q C 0.577 176.558 176.000 -0.033 0.000 1.053 233 Q CA -0.182 55.598 55.803 -0.039 0.000 0.817 233 Q CB 1.813 30.550 28.738 -0.002 0.000 1.326 233 Q HN 0.450 nan 8.270 nan 0.000 0.423 234 S N -0.627 114.975 115.700 -0.163 0.000 2.597 234 S HA 0.241 4.699 4.470 -0.021 0.000 0.224 234 S C 0.810 175.379 174.600 -0.052 0.000 0.955 234 S CA -0.127 57.748 58.200 -0.543 0.000 0.933 234 S CB 0.356 62.753 63.200 -1.339 0.000 0.788 234 S HN 0.585 nan 8.310 nan 0.000 0.488 235 A N 2.202 125.174 122.820 0.254 0.000 3.168 235 A HA 0.554 4.861 4.320 -0.021 0.000 0.260 235 A C 0.111 177.958 177.584 0.439 0.000 1.598 235 A CA -0.676 51.598 52.037 0.395 0.000 1.285 235 A CB -1.004 18.138 19.000 0.237 0.000 1.149 235 A HN 0.862 nan 8.150 nan 0.000 0.630 236 H N -3.999 115.278 119.070 0.345 0.000 2.990 236 H HA 0.548 5.092 4.556 -0.020 0.000 0.336 236 H C -0.294 175.251 175.328 0.362 0.000 1.306 236 H CA -0.805 55.419 56.048 0.294 0.000 1.118 236 H CB 0.371 30.261 29.762 0.213 0.000 1.856 236 H HN 0.015 nan 8.280 nan 0.000 0.538 237 D N 0.069 120.644 120.400 0.292 0.000 2.104 237 D HA -0.193 4.435 4.640 -0.021 0.000 0.194 237 D C 2.132 178.508 176.300 0.127 0.000 0.994 237 D CA 2.962 57.089 54.000 0.213 0.000 0.830 237 D CB -0.489 40.420 40.800 0.182 0.000 0.959 237 D HN 0.772 nan 8.370 nan 0.000 0.452 238 T N -1.434 113.169 114.554 0.081 0.000 2.788 238 T HA -0.203 4.135 4.350 -0.021 0.000 0.268 238 T C 1.926 176.572 174.700 -0.090 0.000 1.044 238 T CA 0.704 62.825 62.100 0.035 0.000 1.139 238 T CB -0.780 68.156 68.868 0.112 0.000 0.867 238 T HN 0.128 nan 8.240 nan 0.000 0.454 239 F N 1.031 120.679 119.950 -0.504 0.000 2.069 239 F HA 0.016 4.531 4.527 -0.020 0.000 0.298 239 F C 1.809 177.340 175.800 -0.448 0.000 1.113 239 F CA 0.931 58.567 58.000 -0.608 0.000 1.214 239 F CB -0.643 37.824 39.000 -0.888 0.000 0.978 239 F HN 0.169 nan 8.300 nan 0.000 0.474 240 W N 0.352 121.580 121.300 -0.121 0.000 2.584 240 W HA -0.042 4.605 4.660 -0.021 0.000 0.264 240 W C 2.261 178.718 176.519 -0.104 0.000 1.264 240 W CA 0.828 58.090 57.345 -0.139 0.000 1.306 240 W CB -0.567 28.908 29.460 0.025 0.000 1.110 240 W HN 0.060 nan 8.180 nan 0.000 0.606 241 D N -0.481 119.978 120.400 0.099 0.000 2.097 241 D HA -0.280 4.348 4.640 -0.021 0.000 0.195 241 D C 1.867 178.175 176.300 0.012 0.000 0.989 241 D CA 1.365 55.405 54.000 0.065 0.000 0.827 241 D CB -0.506 40.334 40.800 0.066 0.000 0.966 241 D HN 0.197 nan 8.370 nan 0.000 0.456 242 Y N 0.437 120.643 120.300 -0.158 0.000 2.181 242 Y HA -0.148 4.390 4.550 -0.020 0.000 0.288 242 Y C 2.254 178.037 175.900 -0.194 0.000 1.146 242 Y CA 1.290 59.289 58.100 -0.168 0.000 1.164 242 Y CB -0.389 37.943 38.460 -0.213 0.000 0.982 242 Y HN -0.129 nan 8.280 nan 0.000 0.515 243 V N 0.073 119.887 119.914 -0.168 0.000 2.295 243 V HA -0.325 3.782 4.120 -0.021 0.000 0.246 243 V C 2.635 178.695 176.094 -0.057 0.000 1.049 243 V CA 2.260 64.453 62.300 -0.178 0.000 1.024 243 V CB -1.099 30.476 31.823 -0.414 0.000 0.648 243 V HN 0.669 nan 8.190 nan 0.000 0.447 244 S N -0.347 115.352 115.700 -0.002 0.000 2.419 244 S HA -0.079 4.379 4.470 -0.021 0.000 0.233 244 S C 1.665 176.242 174.600 -0.037 0.000 1.016 244 S CA 1.405 59.618 58.200 0.022 0.000 0.974 244 S CB -0.422 62.811 63.200 0.054 0.000 0.786 244 S HN 0.535 nan 8.310 nan 0.000 0.492 245 L N 0.211 121.371 121.223 -0.105 0.000 2.640 245 L HA 0.348 4.675 4.340 -0.021 0.000 0.230 245 L C 0.510 177.258 176.870 -0.202 0.000 1.123 245 L CA 0.075 54.834 54.840 -0.136 0.000 0.900 245 L CB 0.136 42.108 42.059 -0.145 0.000 1.146 245 L HN 0.214 nan 8.230 nan 0.000 0.484 246 Q N -0.034 119.624 119.800 -0.237 0.000 2.932 246 Q HA 0.248 4.576 4.340 -0.021 0.000 0.248 246 Q C -1.929 174.026 176.000 -0.075 0.000 0.982 246 Q CA -1.533 54.136 55.803 -0.224 0.000 0.730 246 Q CB 1.528 29.992 28.738 -0.457 0.000 1.249 246 Q HN -0.014 nan 8.270 nan 0.000 0.476 247 P HA -0.224 nan 4.420 nan 0.000 0.218 247 P C 1.141 178.462 177.300 0.036 0.000 1.149 247 P CA 1.180 64.287 63.100 0.011 0.000 0.817 247 P CB 0.262 31.966 31.700 0.007 0.000 0.785 248 E N 0.512 120.729 120.200 0.027 0.000 2.136 248 E HA -0.297 4.041 4.350 -0.021 0.000 0.202 248 E C 1.631 178.278 176.600 0.078 0.000 1.019 248 E CA 2.313 58.742 56.400 0.049 0.000 0.819 248 E CB -1.802 27.926 29.700 0.047 0.000 0.739 248 E HN 0.328 nan 8.360 nan 0.000 0.458 249 T N 0.187 114.798 114.554 0.095 0.000 2.833 249 T HA -0.107 4.230 4.350 -0.021 0.000 0.269 249 T C 2.108 176.914 174.700 0.177 0.000 1.054 249 T CA 1.258 63.452 62.100 0.156 0.000 1.135 249 T CB -0.638 68.354 68.868 0.207 0.000 0.869 249 T HN 0.210 nan 8.240 nan 0.000 0.466 250 L N 0.327 121.644 121.223 0.156 0.000 2.151 250 L HA -0.238 4.089 4.340 -0.021 0.000 0.215 250 L C 2.810 179.823 176.870 0.238 0.000 1.084 250 L CA 2.201 57.153 54.840 0.186 0.000 0.764 250 L CB -0.968 41.177 42.059 0.143 0.000 0.891 250 L HN 0.527 nan 8.230 nan 0.000 0.435 251 H N 0.002 119.120 119.070 0.080 0.000 2.276 251 H HA -0.191 4.353 4.556 -0.020 0.000 0.301 251 H C 2.236 177.649 175.328 0.141 0.000 1.073 251 H CA 1.817 57.927 56.048 0.104 0.000 1.311 251 H CB 0.147 29.941 29.762 0.054 0.000 1.379 251 H HN 0.377 nan 8.280 nan 0.000 0.494 252 N N -0.179 118.436 118.700 -0.141 0.000 2.223 252 N HA -0.143 4.584 4.740 -0.021 0.000 0.185 252 N C 1.956 177.400 175.510 -0.111 0.000 1.016 252 N CA 0.838 53.630 53.050 -0.429 0.000 0.863 252 N CB 0.226 38.013 38.487 -1.166 0.000 0.983 252 N HN 0.116 nan 8.380 nan 0.000 0.429 253 V N 1.076 121.093 119.914 0.172 0.000 2.392 253 V HA -0.262 3.846 4.120 -0.021 0.000 0.249 253 V C 2.335 178.625 176.094 0.326 0.000 1.059 253 V CA 1.454 63.990 62.300 0.393 0.000 1.051 253 V CB -0.406 31.657 31.823 0.398 0.000 0.658 253 V HN 0.374 nan 8.190 nan 0.000 0.455 254 M N -0.930 118.836 119.600 0.276 0.000 2.067 254 M HA -0.155 4.312 4.480 -0.021 0.000 0.260 254 M C 1.802 178.190 176.300 0.146 0.000 1.069 254 M CA 2.043 57.464 55.300 0.201 0.000 1.117 254 M CB -0.660 32.051 32.600 0.185 0.000 1.334 254 M HN 0.416 nan 8.290 nan 0.000 0.407 255 W N -0.192 121.115 121.300 0.012 0.000 2.321 255 W HA -0.176 4.471 4.660 -0.021 0.000 0.306 255 W C 2.518 179.063 176.519 0.043 0.000 1.217 255 W CA 2.105 59.441 57.345 -0.015 0.000 1.257 255 W CB -1.120 28.257 29.460 -0.137 0.000 1.145 255 W HN 0.346 nan 8.180 nan 0.000 0.509 256 A N -0.891 122.108 122.820 0.298 0.000 1.972 256 A HA -0.179 4.129 4.320 -0.021 0.000 0.219 256 A C 1.934 179.657 177.584 0.231 0.000 1.169 256 A CA 1.640 53.840 52.037 0.272 0.000 0.635 256 A CB -0.538 18.666 19.000 0.340 0.000 0.810 256 A HN 0.128 nan 8.150 nan 0.000 0.446 257 M N 0.427 120.163 119.600 0.228 0.000 2.558 257 M HA 0.039 4.506 4.480 -0.021 0.000 0.255 257 M C 1.545 177.915 176.300 0.116 0.000 1.113 257 M CA 0.759 56.176 55.300 0.194 0.000 1.097 257 M CB -1.180 31.555 32.600 0.225 0.000 1.426 257 M HN 0.566 nan 8.290 nan 0.000 0.488 258 S N 0.475 116.225 115.700 0.083 0.000 2.632 258 S HA 0.021 4.478 4.470 -0.021 0.000 0.254 258 S C 0.858 175.492 174.600 0.057 0.000 1.291 258 S CA -0.032 58.182 58.200 0.024 0.000 0.974 258 S CB 0.779 63.940 63.200 -0.065 0.000 1.016 258 S HN 0.228 nan 8.310 nan 0.000 0.579 259 D N 0.037 120.460 120.400 0.038 0.000 2.355 259 D HA 0.097 4.724 4.640 -0.021 0.000 0.218 259 D C 1.773 178.128 176.300 0.091 0.000 1.004 259 D CA 0.247 54.280 54.000 0.055 0.000 0.880 259 D CB -0.088 40.734 40.800 0.036 0.000 0.911 259 D HN 0.350 nan 8.370 nan 0.000 0.528 260 R N 0.188 120.765 120.500 0.128 0.000 2.235 260 R HA 0.053 4.380 4.340 -0.021 0.000 0.213 260 R C 1.969 178.393 176.300 0.207 0.000 1.059 260 R CA 0.435 56.660 56.100 0.208 0.000 0.997 260 R CB -0.905 29.604 30.300 0.348 0.000 0.884 260 R HN 0.119 nan 8.270 nan 0.000 0.462 261 G N 1.346 110.252 108.800 0.177 0.000 2.744 261 G HA2 -0.001 3.947 3.960 -0.021 0.000 0.211 261 G HA3 -0.001 3.947 3.960 -0.021 0.000 0.211 261 G C 0.936 175.910 174.900 0.123 0.000 1.143 261 G CA 0.155 45.355 45.100 0.167 0.000 0.788 261 G HN 0.428 nan 8.290 nan 0.000 0.534 262 I N -1.950 118.678 120.570 0.096 0.000 2.914 262 I HA 0.342 4.499 4.170 -0.021 0.000 0.303 262 I C -2.701 173.436 176.117 0.035 0.000 1.553 262 I CA -2.210 59.123 61.300 0.056 0.000 0.799 262 I CB 1.475 39.500 38.000 0.043 0.000 2.056 262 I HN -0.250 nan 8.210 nan 0.000 0.613 263 P HA 0.201 nan 4.420 nan 0.000 0.272 263 P C 0.349 177.616 177.300 -0.054 0.000 1.230 263 P CA -0.247 62.862 63.100 0.015 0.000 0.788 263 P CB 1.080 32.804 31.700 0.040 0.000 0.949 264 R N 0.206 120.670 120.500 -0.061 0.000 2.254 264 R HA 0.205 4.533 4.340 -0.021 0.000 0.195 264 R C 0.522 176.724 176.300 -0.163 0.000 0.957 264 R CA 0.069 56.113 56.100 -0.093 0.000 1.024 264 R CB -0.065 30.202 30.300 -0.056 0.000 0.952 264 R HN 0.542 nan 8.270 nan 0.000 0.484 265 S N -1.797 113.790 115.700 -0.188 0.000 2.565 265 S HA 0.226 4.684 4.470 -0.021 0.000 0.269 265 S C -0.219 174.189 174.600 -0.320 0.000 1.153 265 S CA -1.015 57.004 58.200 -0.300 0.000 0.835 265 S CB 0.617 63.696 63.200 -0.202 0.000 1.122 265 S HN 0.048 nan 8.310 nan 0.000 0.462 266 Y N 1.455 121.546 120.300 -0.348 0.000 2.293 266 Y HA 0.027 4.564 4.550 -0.022 0.000 0.291 266 Y C 2.500 178.049 175.900 -0.585 0.000 1.137 266 Y CA 1.224 58.919 58.100 -0.676 0.000 1.202 266 Y CB -0.723 37.009 38.460 -1.213 0.000 0.990 266 Y HN 0.662 nan 8.280 nan 0.000 0.537 267 R N -0.395 119.963 120.500 -0.236 0.000 2.152 267 R HA -0.071 4.256 4.340 -0.021 0.000 0.232 267 R C 1.226 177.482 176.300 -0.074 0.000 1.117 267 R CA 1.608 57.618 56.100 -0.150 0.000 0.981 267 R CB -0.922 29.320 30.300 -0.096 0.000 0.870 267 R HN 0.314 nan 8.270 nan 0.000 0.451 268 T N -2.795 111.722 114.554 -0.060 0.000 3.275 268 T HA 0.396 4.734 4.350 -0.021 0.000 0.265 268 T C 0.072 174.801 174.700 0.048 0.000 0.978 268 T CA -0.448 61.656 62.100 0.006 0.000 0.923 268 T CB 0.040 68.912 68.868 0.006 0.000 1.126 268 T HN -0.030 nan 8.240 nan 0.000 0.538 269 M N 2.270 121.905 119.600 0.058 0.000 2.268 269 M HA 0.401 4.869 4.480 -0.021 0.000 0.344 269 M C -0.218 176.236 176.300 0.256 0.000 1.106 269 M CA -0.544 54.847 55.300 0.152 0.000 1.010 269 M CB 1.505 34.186 32.600 0.135 0.000 1.649 269 M HN 0.204 nan 8.290 nan 0.000 0.443 270 E N 1.851 122.205 120.200 0.257 0.000 2.391 270 E HA 0.470 4.807 4.350 -0.021 0.000 0.255 270 E C -0.109 176.594 176.600 0.171 0.000 1.187 270 E CA -0.308 56.194 56.400 0.169 0.000 0.941 270 E CB 0.809 30.577 29.700 0.113 0.000 1.010 270 E HN 0.814 nan 8.360 nan 0.000 0.458 271 G N 0.411 109.074 108.800 -0.227 0.000 2.612 271 G HA2 0.624 4.572 3.960 -0.021 0.000 0.298 271 G HA3 0.624 4.572 3.960 -0.021 0.000 0.298 271 G C -1.501 172.877 174.900 -0.870 0.000 1.336 271 G CA -0.579 44.369 45.100 -0.253 0.000 0.953 271 G HN 0.282 nan 8.290 nan 0.000 0.482 272 F N -0.515 119.388 119.950 -0.079 0.000 2.608 272 F HA 0.520 5.034 4.527 -0.021 0.000 0.309 272 F C 0.923 176.629 175.800 -0.157 0.000 1.103 272 F CA -0.570 57.291 58.000 -0.232 0.000 0.954 272 F CB 2.633 41.460 39.000 -0.290 0.000 1.267 272 F HN 0.629 nan 8.300 nan 0.000 0.444 273 G N 0.937 109.762 108.800 0.042 0.000 3.042 273 G HA2 0.217 4.165 3.960 -0.021 0.000 0.212 273 G HA3 0.217 4.165 3.960 -0.021 0.000 0.212 273 G C 1.245 176.194 174.900 0.081 0.000 1.166 273 G CA 0.430 45.606 45.100 0.127 0.000 0.767 273 G HN 0.803 nan 8.290 nan 0.000 0.546 274 I N -0.360 120.183 120.570 -0.045 0.000 4.279 274 I HA -0.358 3.800 4.170 -0.021 0.000 0.086 274 I C 0.639 176.634 176.117 -0.204 0.000 0.569 274 I CA 1.644 62.814 61.300 -0.217 0.000 1.069 274 I CB -1.086 36.696 38.000 -0.363 0.000 0.952 274 I HN 0.288 nan 8.210 nan 0.000 0.183 275 H N 1.931 121.074 119.070 0.121 0.000 2.629 275 H HA 0.247 4.790 4.556 -0.021 0.000 0.357 275 H C 0.187 175.524 175.328 0.014 0.000 1.121 275 H CA 0.303 56.324 56.048 -0.044 0.000 1.406 275 H CB 0.382 29.925 29.762 -0.364 0.000 1.456 275 H HN 0.144 nan 8.280 nan 0.000 0.579 276 T N 4.409 118.970 114.554 0.012 0.000 2.779 276 T HA 0.225 4.563 4.350 -0.021 0.000 0.296 276 T C 0.369 175.059 174.700 -0.016 0.000 0.938 276 T CA 0.017 62.121 62.100 0.007 0.000 1.119 276 T CB -0.153 68.649 68.868 -0.110 0.000 0.891 276 T HN 0.258 nan 8.240 nan 0.000 0.526 277 F N 1.178 121.105 119.950 -0.037 0.000 2.544 277 F HA 0.644 5.158 4.527 -0.021 0.000 0.378 277 F C 1.152 176.986 175.800 0.057 0.000 1.112 277 F CA -1.373 56.635 58.000 0.014 0.000 1.115 277 F CB 1.319 40.316 39.000 -0.005 0.000 1.436 277 F HN 0.181 nan 8.300 nan 0.000 0.496 278 R N 0.329 120.987 120.500 0.262 0.000 2.832 278 R HA 0.688 5.016 4.340 -0.021 0.000 0.271 278 R C -1.653 174.680 176.300 0.055 0.000 0.996 278 R CA -0.962 55.202 56.100 0.106 0.000 0.977 278 R CB 1.962 32.280 30.300 0.030 0.000 1.168 278 R HN 0.457 nan 8.270 nan 0.000 0.482 279 L N 3.040 124.248 121.223 -0.024 0.000 2.341 279 L HA 0.510 4.838 4.340 -0.021 0.000 0.278 279 L C -0.916 175.916 176.870 -0.063 0.000 1.005 279 L CA -0.967 53.851 54.840 -0.038 0.000 0.818 279 L CB 1.767 43.797 42.059 -0.049 0.000 1.259 279 L HN 0.357 nan 8.230 nan 0.000 0.418 280 I N 3.066 123.603 120.570 -0.055 0.000 2.389 280 I HA 0.279 4.436 4.170 -0.021 0.000 0.288 280 I C -0.116 175.967 176.117 -0.056 0.000 0.999 280 I CA -0.799 60.466 61.300 -0.059 0.000 1.129 280 I CB 1.386 39.358 38.000 -0.046 0.000 1.288 280 I HN 0.600 nan 8.210 nan 0.000 0.444 281 N N 4.697 123.363 118.700 -0.057 0.000 2.447 281 N HA 0.402 5.130 4.740 -0.021 0.000 0.271 281 N C 0.832 176.318 175.510 -0.041 0.000 1.226 281 N CA -0.379 52.642 53.050 -0.050 0.000 0.980 281 N CB 0.625 39.083 38.487 -0.049 0.000 1.206 281 N HN 0.519 nan 8.380 nan 0.000 0.558 282 A N -0.627 122.172 122.820 -0.035 0.000 2.131 282 A HA -0.135 4.173 4.320 -0.021 0.000 0.220 282 A C 1.564 179.132 177.584 -0.026 0.000 1.158 282 A CA 1.335 53.355 52.037 -0.028 0.000 0.665 282 A CB -0.834 18.152 19.000 -0.023 0.000 0.795 282 A HN 0.823 nan 8.150 nan 0.000 0.460 283 E N -1.649 118.533 120.200 -0.029 0.000 2.479 283 E HA 0.302 4.640 4.350 -0.021 0.000 0.193 283 E C 1.039 177.620 176.600 -0.032 0.000 1.049 283 E CA 0.558 56.942 56.400 -0.028 0.000 0.870 283 E CB -0.000 29.683 29.700 -0.028 0.000 0.944 283 E HN 0.679 nan 8.360 nan 0.000 0.492 284 G N 1.967 110.746 108.800 -0.036 0.000 2.160 284 G HA2 -0.344 3.603 3.960 -0.021 0.000 0.244 284 G HA3 -0.344 3.603 3.960 -0.021 0.000 0.244 284 G C 0.080 174.949 174.900 -0.052 0.000 1.022 284 G CA 0.564 45.639 45.100 -0.041 0.000 0.741 284 G HN 0.172 nan 8.290 nan 0.000 0.508 285 K N 0.557 120.922 120.400 -0.058 0.000 2.234 285 K HA 0.733 5.040 4.320 -0.021 0.000 0.282 285 K C 0.474 177.015 176.600 -0.098 0.000 1.039 285 K CA 0.305 56.548 56.287 -0.073 0.000 0.928 285 K CB 0.933 33.395 32.500 -0.063 0.000 1.039 285 K HN 0.847 nan 8.250 nan 0.000 0.470 286 A N 3.431 126.168 122.820 -0.138 0.000 2.305 286 A HA 0.576 4.883 4.320 -0.021 0.000 0.322 286 A C -0.859 176.562 177.584 -0.272 0.000 1.187 286 A CA -0.592 51.326 52.037 -0.198 0.000 0.825 286 A CB 0.844 19.701 19.000 -0.238 0.000 1.164 286 A HN 0.752 nan 8.150 nan 0.000 0.498 287 T N 2.247 116.649 114.554 -0.254 0.000 2.841 287 T HA 0.521 4.859 4.350 -0.021 0.000 0.285 287 T C -0.653 173.906 174.700 -0.236 0.000 0.991 287 T CA -0.180 61.774 62.100 -0.243 0.000 0.966 287 T CB 0.455 69.258 68.868 -0.109 0.000 0.962 287 T HN 0.326 nan 8.240 nan 0.000 0.438 288 F N 2.222 122.154 119.950 -0.030 0.000 2.529 288 F HA 0.485 4.999 4.527 -0.021 0.000 0.365 288 F C 0.620 176.382 175.800 -0.064 0.000 1.102 288 F CA -0.476 57.502 58.000 -0.038 0.000 1.271 288 F CB 0.456 39.438 39.000 -0.030 0.000 1.120 288 F HN 0.229 nan 8.300 nan 0.000 0.579 289 V N 4.728 124.704 119.914 0.103 0.000 3.007 289 V HA 0.655 4.763 4.120 -0.021 0.000 0.311 289 V C -0.962 175.015 176.094 -0.195 0.000 1.120 289 V CA -0.782 61.456 62.300 -0.104 0.000 0.980 289 V CB 2.337 33.995 31.823 -0.275 0.000 1.033 289 V HN 0.778 nan 8.190 nan 0.000 0.429 290 R N 3.636 124.009 120.500 -0.212 0.000 2.686 290 R HA 0.543 4.870 4.340 -0.021 0.000 0.283 290 R C -1.887 174.289 176.300 -0.206 0.000 0.978 290 R CA -0.505 55.473 56.100 -0.202 0.000 0.897 290 R CB 2.193 32.504 30.300 0.018 0.000 1.192 290 R HN 0.608 nan 8.270 nan 0.000 0.457 291 F N 2.446 122.370 119.950 -0.044 0.000 2.410 291 F HA 0.387 4.902 4.527 -0.020 0.000 0.349 291 F C 0.733 176.323 175.800 -0.350 0.000 1.117 291 F CA -0.215 57.662 58.000 -0.204 0.000 1.104 291 F CB 0.947 39.742 39.000 -0.341 0.000 1.122 291 F HN 0.157 nan 8.300 nan 0.000 0.483 292 H N 1.889 120.860 119.070 -0.164 0.000 2.600 292 H HA 0.229 4.773 4.556 -0.021 0.000 0.357 292 H C -1.410 173.662 175.328 -0.425 0.000 1.106 292 H CA -0.915 54.967 56.048 -0.277 0.000 1.193 292 H CB 1.807 31.501 29.762 -0.112 0.000 1.594 292 H HN 0.689 nan 8.280 nan 0.000 0.526 293 W N 2.532 123.673 121.300 -0.265 0.000 2.529 293 W HA 0.332 4.980 4.660 -0.020 0.000 0.321 293 W C -0.065 176.382 176.519 -0.119 0.000 1.047 293 W CA -0.781 56.430 57.345 -0.222 0.000 1.216 293 W CB 1.754 30.896 29.460 -0.530 0.000 1.357 293 W HN 0.393 nan 8.180 nan 0.000 0.489 294 K N 4.953 125.515 120.400 0.271 0.000 2.345 294 K HA 0.494 4.802 4.320 -0.021 0.000 0.255 294 K C -2.488 174.246 176.600 0.224 0.000 0.934 294 K CA -1.649 54.760 56.287 0.203 0.000 0.801 294 K CB 1.540 34.137 32.500 0.162 0.000 1.137 294 K HN 0.093 nan 8.250 nan 0.000 0.424 295 P HA 0.138 nan 4.420 nan 0.000 0.282 295 P C -0.073 177.301 177.300 0.123 0.000 1.274 295 P CA -0.350 62.843 63.100 0.154 0.000 0.770 295 P CB 0.921 32.698 31.700 0.129 0.000 0.867 296 L N 1.295 122.587 121.223 0.114 0.000 2.554 296 L HA 0.116 4.444 4.340 -0.021 0.000 0.226 296 L C 1.486 178.398 176.870 0.071 0.000 1.137 296 L CA 0.088 54.987 54.840 0.099 0.000 0.863 296 L CB -0.327 41.797 42.059 0.109 0.000 0.985 296 L HN 0.405 nan 8.230 nan 0.000 0.451 297 A N 0.000 122.855 122.820 0.058 0.000 2.254 297 A HA 0.000 4.308 4.320 -0.021 0.000 0.244 297 A CA 0.000 52.060 52.037 0.039 0.000 0.836 297 A CB 0.000 19.013 19.000 0.021 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486