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 3fus_1_A DATA FIRST_RESID 64 DATA SEQUENCE HMELALNVTE SFDAWENTVT EQAIEDVWQL FETSIKPcVK LSPLcIGXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXAGHcNTS DATA SEQUENCE IIQEScXXXX XXXXXFRYcA PPGYALLRcN DTNYSGFMPK cSKVVVSScT DATA SEQUENCE RMMETQTSTW FGFNGTRAEN RTYIYWHGRD NRTIISLNKY YNLTMKcRGA DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXGWc WFGGNWKDAI KEMKQTIVKH DATA SEQUENCE PRYTGTNNTD KINLTAPRGG DPEVTFMWTN cRGEFLYcKM NWFLNWVEDR DATA SEQUENCE DVTNQRPKER HRRNYVPcHI RQIINTWHKV GKNVYLPPRE GDLTcNSTVT DATA SEQUENCE SLIANIDWTD GNQTNITMSA EVAELYRLEL GDYKLV 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 64 H HA 0.000 nan 4.556 nan 0.000 0.296 64 H C 0.000 175.322 175.328 -0.010 0.000 0.993 64 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 64 H CB 0.000 29.755 29.762 -0.011 0.000 1.292 65 M N 2.603 122.256 119.600 0.089 0.000 1.999 65 M HA 0.328 4.997 4.480 0.315 0.000 0.299 65 M C -1.469 174.844 176.300 0.023 0.000 0.900 65 M CA -0.401 54.918 55.300 0.031 0.000 0.904 65 M CB 1.951 34.596 32.600 0.076 0.000 1.477 65 M HN 0.085 nan 8.290 nan 0.000 0.403 66 E N 3.891 124.093 120.200 0.004 0.000 2.187 66 E HA 0.798 5.337 4.350 0.315 0.000 0.268 66 E C -1.237 175.372 176.600 0.015 0.000 0.896 66 E CA -0.715 55.692 56.400 0.011 0.000 0.766 66 E CB 3.260 32.965 29.700 0.008 0.000 1.142 66 E HN 0.671 nan 8.360 nan 0.000 0.408 67 L N 0.257 121.493 121.223 0.021 0.000 2.794 67 L HA 0.785 5.314 4.340 0.315 0.000 0.261 67 L C -2.022 174.864 176.870 0.028 0.000 0.989 67 L CA -0.479 54.378 54.840 0.028 0.000 0.900 67 L CB 1.760 43.835 42.059 0.028 0.000 1.473 67 L HN 0.546 nan 8.230 nan 0.000 0.414 68 A N 2.340 125.181 122.820 0.035 0.000 2.435 68 A HA 0.874 5.383 4.320 0.315 0.000 0.296 68 A C -1.684 175.922 177.584 0.037 0.000 1.147 68 A CA -0.598 51.456 52.037 0.028 0.000 0.775 68 A CB 1.657 20.673 19.000 0.027 0.000 1.340 68 A HN 0.832 nan 8.150 nan 0.000 0.427 69 L N 2.059 123.293 121.223 0.017 0.000 2.313 69 L HA 0.521 5.050 4.340 0.315 0.000 0.273 69 L C -0.395 176.486 176.870 0.018 0.000 1.028 69 L CA 0.138 54.989 54.840 0.017 0.000 0.871 69 L CB 0.534 42.559 42.059 -0.057 0.000 1.242 69 L HN 0.704 nan 8.230 nan 0.000 0.434 70 N N 3.569 122.314 118.700 0.075 0.000 2.805 70 N HA 0.065 4.994 4.740 0.315 0.000 0.216 70 N C -1.903 173.670 175.510 0.104 0.000 1.447 70 N CA -0.186 52.908 53.050 0.074 0.000 0.785 70 N CB 0.933 39.445 38.487 0.043 0.000 1.458 70 N HN 0.173 nan 8.380 nan 0.000 0.547 71 V N 1.642 121.654 119.914 0.165 0.000 2.383 71 V HA 0.550 4.858 4.120 0.315 0.000 0.275 71 V C 0.293 176.441 176.094 0.090 0.000 1.036 71 V CA -0.084 62.289 62.300 0.123 0.000 0.889 71 V CB 1.109 33.000 31.823 0.112 0.000 0.985 71 V HN 0.522 nan 8.190 nan 0.000 0.459 72 T N 5.054 119.640 114.554 0.054 0.000 2.910 72 T HA 0.480 5.019 4.350 0.315 0.000 0.293 72 T C -0.482 174.222 174.700 0.008 0.000 1.015 72 T CA -0.218 61.900 62.100 0.031 0.000 1.094 72 T CB 1.148 70.029 68.868 0.022 0.000 0.968 72 T HN 0.852 nan 8.240 nan 0.000 0.521 73 E N 1.015 121.204 120.200 -0.017 0.000 2.317 73 E HA 0.675 5.214 4.350 0.315 0.000 0.270 73 E C -0.624 175.888 176.600 -0.147 0.000 0.885 73 E CA -0.407 55.959 56.400 -0.056 0.000 0.760 73 E CB 2.095 31.774 29.700 -0.035 0.000 1.227 73 E HN 0.804 nan 8.360 nan 0.000 0.434 74 S N 0.932 116.501 115.700 -0.219 0.000 4.226 74 S HA 0.502 5.161 4.470 0.315 0.000 0.268 74 S C -0.134 174.131 174.600 -0.559 0.000 1.036 74 S CA -0.554 57.352 58.200 -0.489 0.000 1.278 74 S CB 0.234 63.300 63.200 -0.222 0.000 1.727 74 S HN 0.283 nan 8.310 nan 0.000 0.608 75 F N 1.095 121.082 119.950 0.062 0.000 2.418 75 F HA 0.549 5.265 4.527 0.314 0.000 0.185 75 F C 1.009 176.858 175.800 0.081 0.000 1.209 75 F CA 0.424 58.468 58.000 0.074 0.000 1.116 75 F CB -0.788 38.261 39.000 0.082 0.000 1.557 75 F HN 0.618 nan 8.300 nan 0.000 0.524 76 D N -0.646 119.973 120.400 0.365 0.000 7.980 76 D HA -0.200 4.629 4.640 0.315 0.000 0.340 76 D C 0.134 176.529 176.300 0.158 0.000 2.772 76 D CA 1.273 55.449 54.000 0.294 0.000 1.761 76 D CB -0.279 40.648 40.800 0.212 0.000 1.180 76 D HN 0.717 nan 8.370 nan 0.000 1.248 77 A N -1.231 121.643 122.820 0.090 0.000 2.076 77 A HA 0.012 4.521 4.320 0.315 0.000 0.163 77 A C 1.448 178.809 177.584 -0.372 0.000 2.134 77 A CA 0.577 52.402 52.037 -0.353 0.000 1.550 77 A CB -0.844 17.590 19.000 -0.944 0.000 1.518 77 A HN 0.535 nan 8.150 nan 0.000 0.301 78 W N 1.503 122.787 121.300 -0.026 0.000 2.539 78 W HA 0.048 4.897 4.660 0.315 0.000 0.299 78 W C 2.238 178.735 176.519 -0.037 0.000 1.165 78 W CA 1.491 58.810 57.345 -0.043 0.000 1.400 78 W CB -0.299 29.141 29.460 -0.033 0.000 1.123 78 W HN 0.748 nan 8.180 nan 0.000 0.533 79 E N 0.362 120.709 120.200 0.245 0.000 2.230 79 E HA -0.062 4.477 4.350 0.315 0.000 0.192 79 E C 1.324 177.967 176.600 0.072 0.000 0.987 79 E CA 0.638 57.110 56.400 0.121 0.000 0.841 79 E CB -0.293 29.470 29.700 0.104 0.000 0.783 79 E HN 0.084 nan 8.360 nan 0.000 0.481 80 N N 0.765 119.517 118.700 0.086 0.000 1.161 80 N HA -0.250 4.679 4.740 0.315 0.000 0.111 80 N C -0.367 175.161 175.510 0.030 0.000 0.779 80 N CA 2.778 55.847 53.050 0.033 0.000 0.845 80 N CB -1.107 37.353 38.487 -0.045 0.000 1.034 80 N HN 0.477 nan 8.380 nan 0.000 0.629 81 T N -3.843 110.717 114.554 0.009 0.000 2.618 81 T HA 0.476 5.015 4.350 0.315 0.000 0.286 81 T C 1.530 176.239 174.700 0.014 0.000 1.027 81 T CA 0.055 62.165 62.100 0.016 0.000 1.063 81 T CB 0.597 69.475 68.868 0.018 0.000 1.440 81 T HN 0.211 nan 8.240 nan 0.000 0.505 82 V N 1.545 121.476 119.914 0.028 0.000 2.277 82 V HA -0.286 4.023 4.120 0.315 0.000 0.255 82 V C 2.901 179.029 176.094 0.056 0.000 1.074 82 V CA 2.980 65.309 62.300 0.048 0.000 1.058 82 V CB -1.997 29.873 31.823 0.078 0.000 0.656 82 V HN 1.088 nan 8.190 nan 0.000 0.449 83 T N -0.661 113.923 114.554 0.049 0.000 2.620 83 T HA -0.286 4.253 4.350 0.315 0.000 0.267 83 T C 1.834 176.553 174.700 0.032 0.000 1.044 83 T CA 1.940 64.073 62.100 0.054 0.000 1.161 83 T CB -0.356 68.528 68.868 0.027 0.000 0.862 83 T HN 0.486 nan 8.240 nan 0.000 0.438 84 E N 0.955 121.147 120.200 -0.013 0.000 2.028 84 E HA -0.083 4.456 4.350 0.315 0.000 0.191 84 E C 2.313 178.879 176.600 -0.058 0.000 0.988 84 E CA 1.033 57.406 56.400 -0.044 0.000 0.799 84 E CB -0.632 29.032 29.700 -0.059 0.000 0.755 84 E HN 0.573 nan 8.360 nan 0.000 0.447 85 Q N 0.094 119.863 119.800 -0.051 0.000 2.152 85 Q HA -0.190 4.339 4.340 0.315 0.000 0.206 85 Q C 1.976 177.909 176.000 -0.111 0.000 0.985 85 Q CA 1.718 57.468 55.803 -0.089 0.000 0.863 85 Q CB -0.124 28.582 28.738 -0.053 0.000 0.904 85 Q HN 0.268 nan 8.270 nan 0.000 0.422 86 A N 0.420 123.228 122.820 -0.020 0.000 1.865 86 A HA -0.219 4.290 4.320 0.315 0.000 0.217 86 A C 1.910 179.478 177.584 -0.027 0.000 1.191 86 A CA 1.786 53.842 52.037 0.033 0.000 0.623 86 A CB -0.667 18.451 19.000 0.195 0.000 0.826 86 A HN 0.449 nan 8.150 nan 0.000 0.444 87 I N -1.328 119.238 120.570 -0.007 0.000 2.296 87 I HA -0.139 4.220 4.170 0.315 0.000 0.242 87 I C 2.443 178.278 176.117 -0.470 0.000 1.087 87 I CA 1.324 62.619 61.300 -0.008 0.000 1.393 87 I CB -0.533 37.592 38.000 0.209 0.000 1.093 87 I HN 0.485 nan 8.210 nan 0.000 0.421 88 E N 1.460 121.396 120.200 -0.441 0.000 2.169 88 E HA -0.314 4.225 4.350 0.315 0.000 0.202 88 E C 1.132 176.751 176.600 -1.634 0.000 1.016 88 E CA 2.326 58.195 56.400 -0.885 0.000 0.817 88 E CB 0.044 29.549 29.700 -0.326 0.000 0.736 88 E HN 0.523 nan 8.360 nan 0.000 0.462 89 D N -1.087 118.783 120.400 -0.883 0.000 2.388 89 D HA -0.012 4.817 4.640 0.315 0.000 0.208 89 D C 1.647 177.593 176.300 -0.591 0.000 1.035 89 D CA 0.156 53.736 54.000 -0.700 0.000 0.875 89 D CB 0.300 40.835 40.800 -0.441 0.000 0.984 89 D HN 0.033 nan 8.370 nan 0.000 0.508 90 V N 1.740 121.370 119.914 -0.474 0.000 2.332 90 V HA -0.180 4.129 4.120 0.315 0.000 0.248 90 V C 1.617 177.691 176.094 -0.033 0.000 1.055 90 V CA 1.647 63.811 62.300 -0.226 0.000 1.038 90 V CB -0.321 31.585 31.823 0.139 0.000 0.651 90 V HN 0.484 nan 8.190 nan 0.000 0.450 91 W N 0.067 121.530 121.300 0.273 0.000 2.467 91 W HA -0.169 4.679 4.660 0.315 0.000 0.275 91 W C 2.132 178.810 176.519 0.264 0.000 1.239 91 W CA 0.780 58.398 57.345 0.455 0.000 1.266 91 W CB -1.153 28.532 29.460 0.376 0.000 1.112 91 W HN 0.451 nan 8.180 nan 0.000 0.576 92 Q N 1.582 121.399 119.800 0.028 0.000 2.197 92 Q HA -0.236 4.293 4.340 0.315 0.000 0.207 92 Q C 2.256 178.245 176.000 -0.019 0.000 0.984 92 Q CA 2.130 57.946 55.803 0.021 0.000 0.869 92 Q CB -0.612 27.978 28.738 -0.247 0.000 0.906 92 Q HN 0.398 nan 8.270 nan 0.000 0.426 93 L N -0.376 120.717 121.223 -0.215 0.000 2.044 93 L HA -0.049 4.480 4.340 0.315 0.000 0.205 93 L C 1.810 178.521 176.870 -0.264 0.000 1.075 93 L CA 1.357 55.979 54.840 -0.362 0.000 0.747 93 L CB -0.275 41.353 42.059 -0.718 0.000 0.903 93 L HN 0.364 nan 8.230 nan 0.000 0.435 94 F N 0.913 120.888 119.950 0.041 0.000 2.546 94 F HA -0.180 4.537 4.527 0.316 0.000 0.298 94 F C 2.310 177.938 175.800 -0.286 0.000 1.120 94 F CA 0.804 58.675 58.000 -0.215 0.000 1.456 94 F CB -0.195 38.512 39.000 -0.487 0.000 1.088 94 F HN 0.328 nan 8.300 nan 0.000 0.572 95 E N -0.513 119.893 120.200 0.343 0.000 2.268 95 E HA -0.117 4.422 4.350 0.315 0.000 0.195 95 E C 0.849 177.540 176.600 0.151 0.000 0.995 95 E CA 0.976 57.609 56.400 0.388 0.000 0.836 95 E CB -0.381 29.525 29.700 0.344 0.000 0.763 95 E HN 0.061 nan 8.360 nan 0.000 0.491 96 T N -0.500 114.096 114.554 0.069 0.000 2.744 96 T HA 0.334 4.873 4.350 0.315 0.000 0.291 96 T C 0.047 174.752 174.700 0.008 0.000 0.957 96 T CA 0.124 62.236 62.100 0.021 0.000 1.002 96 T CB 1.253 70.114 68.868 -0.012 0.000 0.919 96 T HN 0.203 nan 8.240 nan 0.000 0.468 97 S N 4.334 120.032 115.700 -0.003 0.000 2.699 97 S HA 0.444 5.103 4.470 0.315 0.000 0.277 97 S C -0.077 174.471 174.600 -0.086 0.000 1.062 97 S CA -0.263 57.920 58.200 -0.029 0.000 1.116 97 S CB 0.045 63.244 63.200 -0.002 0.000 0.977 97 S HN 0.735 nan 8.310 nan 0.000 0.498 98 I N -0.301 120.231 120.570 -0.064 0.000 2.600 98 I HA 0.377 4.736 4.170 0.315 0.000 0.309 98 I C -1.253 174.839 176.117 -0.042 0.000 1.966 98 I CA -0.509 60.739 61.300 -0.087 0.000 0.925 98 I CB 1.524 39.442 38.000 -0.137 0.000 1.481 98 I HN 0.192 nan 8.210 nan 0.000 0.652 99 K N 0.749 121.124 120.400 -0.042 0.000 2.811 99 K HA 0.057 4.566 4.320 0.315 0.000 0.263 99 K C -1.999 174.590 176.600 -0.019 0.000 2.884 99 K CA 0.309 56.583 56.287 -0.021 0.000 1.529 99 K CB -1.043 31.455 32.500 -0.003 0.000 3.111 99 K HN 0.600 nan 8.250 nan 0.000 0.335 100 P HA 0.328 nan 4.420 nan 0.000 0.212 100 P C -0.156 177.134 177.300 -0.017 0.000 1.131 100 P CA 0.405 63.497 63.100 -0.013 0.000 0.746 100 P CB 0.491 32.186 31.700 -0.009 0.000 1.047 101 c N -0.402 118.189 118.600 -0.016 0.000 2.582 101 c HA 0.566 5.325 4.570 0.315 0.000 0.279 101 c C -0.352 173.730 174.090 -0.013 0.000 1.300 101 c CA -0.093 56.227 56.329 -0.015 0.000 0.858 101 c CB -1.276 41.228 42.510 -0.010 0.000 1.839 101 c HN 0.265 nan 8.230 nan 0.000 0.726 102 V N 1.490 121.395 119.914 -0.015 0.000 4.821 102 V HA 0.728 5.037 4.120 0.315 0.000 0.304 102 V C -0.245 175.841 176.094 -0.013 0.000 1.525 102 V CA -0.234 62.059 62.300 -0.012 0.000 0.847 102 V CB 2.078 33.895 31.823 -0.010 0.000 1.269 102 V HN 0.294 nan 8.190 nan 0.000 0.454 103 K N -0.234 120.159 120.400 -0.012 0.000 2.868 103 K HA 0.373 4.882 4.320 0.315 0.000 0.197 103 K C -0.347 176.245 176.600 -0.014 0.000 1.543 103 K CA 0.486 56.766 56.287 -0.012 0.000 1.212 103 K CB 0.481 32.976 32.500 -0.009 0.000 1.840 103 K HN 0.614 nan 8.250 nan 0.000 0.571 104 L N -0.769 120.445 121.223 -0.014 0.000 2.354 104 L HA 0.832 5.361 4.340 0.315 0.000 0.264 104 L C -0.630 176.227 176.870 -0.022 0.000 1.008 104 L CA -0.586 54.243 54.840 -0.017 0.000 0.819 104 L CB 2.399 44.449 42.059 -0.015 0.000 1.339 104 L HN -0.099 nan 8.230 nan 0.000 0.420 105 S N 0.424 116.106 115.700 -0.028 0.000 2.597 105 S HA 0.566 5.225 4.470 0.315 0.000 0.274 105 S C -3.028 171.543 174.600 -0.049 0.000 1.132 105 S CA -0.600 57.577 58.200 -0.040 0.000 0.835 105 S CB 2.340 65.513 63.200 -0.045 0.000 1.092 105 S HN 0.718 nan 8.310 nan 0.000 0.457 106 P HA 0.684 nan 4.420 nan 0.000 0.279 106 P C -1.297 175.948 177.300 -0.092 0.000 1.276 106 P CA -0.548 62.511 63.100 -0.069 0.000 0.801 106 P CB 0.781 32.437 31.700 -0.073 0.000 1.127 107 L N -0.810 120.371 121.223 -0.070 0.000 2.424 107 L HA 0.578 5.107 4.340 0.315 0.000 0.258 107 L C -0.146 176.702 176.870 -0.037 0.000 0.995 107 L CA -0.518 54.289 54.840 -0.055 0.000 0.821 107 L CB 2.226 44.285 42.059 0.001 0.000 1.383 107 L HN 0.524 nan 8.230 nan 0.000 0.410 108 c N 0.614 119.204 118.600 -0.017 0.000 3.175 108 c HA 0.589 5.348 4.570 0.315 0.000 0.375 108 c C -1.328 172.778 174.090 0.026 0.000 2.777 108 c CA -0.635 55.691 56.329 -0.006 0.000 1.221 108 c CB 1.697 44.185 42.510 -0.038 0.000 3.182 108 c HN 0.757 nan 8.230 nan 0.000 0.440 109 I N 1.393 121.978 120.570 0.024 0.000 8.192 109 I HA 0.156 4.515 4.170 0.315 0.000 0.126 109 I C -0.002 176.145 176.117 0.050 0.000 1.847 109 I CA 1.763 63.090 61.300 0.044 0.000 2.049 109 I CB -2.226 35.814 38.000 0.068 0.000 3.776 109 I HN 1.286 nan 8.210 nan 0.000 0.173 208 G N 0.440 109.160 108.800 -0.133 0.000 2.182 208 G HA2 -0.170 3.979 3.960 0.315 0.000 0.248 208 G HA3 -0.170 3.979 3.960 0.315 0.000 0.248 208 G C -0.148 174.337 174.900 -0.693 0.000 1.042 208 G CA 0.696 45.590 45.100 -0.344 0.000 0.775 208 G HN 1.308 nan 8.290 nan 0.000 0.501 209 H N -2.331 116.738 119.070 -0.002 0.000 2.990 209 H HA 0.659 5.404 4.556 0.315 0.000 0.336 209 H C -0.848 174.473 175.328 -0.011 0.000 1.306 209 H CA -0.326 55.718 56.048 -0.007 0.000 1.118 209 H CB 1.652 31.410 29.762 -0.007 0.000 1.856 209 H HN 0.270 nan 8.280 nan 0.000 0.538 210 c N 1.328 119.994 118.600 0.110 0.000 2.626 210 c HA 0.282 5.041 4.570 0.315 0.000 0.310 210 c C 0.264 174.367 174.090 0.021 0.000 1.191 210 c CA -0.689 55.666 56.329 0.043 0.000 1.517 210 c CB 1.669 44.184 42.510 0.008 0.000 2.102 210 c HN 0.729 nan 8.230 nan 0.000 0.479 211 N N 1.196 119.897 118.700 0.001 0.000 2.498 211 N HA 0.333 5.262 4.740 0.315 0.000 0.287 211 N C -0.785 174.709 175.510 -0.027 0.000 1.097 211 N CA 0.331 53.371 53.050 -0.016 0.000 0.973 211 N CB 1.724 40.197 38.487 -0.023 0.000 1.153 211 N HN 0.722 nan 8.380 nan 0.000 0.472 212 T N 0.378 114.916 114.554 -0.028 0.000 2.855 212 T HA 0.364 4.903 4.350 0.315 0.000 0.281 212 T C -0.517 174.164 174.700 -0.030 0.000 1.007 212 T CA -0.663 61.418 62.100 -0.032 0.000 1.009 212 T CB 0.288 69.140 68.868 -0.026 0.000 0.983 212 T HN 0.487 nan 8.240 nan 0.000 0.455 213 S N 5.758 121.439 115.700 -0.032 0.000 2.474 213 S HA 0.516 5.175 4.470 0.315 0.000 0.320 213 S C -0.057 174.531 174.600 -0.020 0.000 1.067 213 S CA -0.858 57.328 58.200 -0.024 0.000 1.127 213 S CB -0.388 62.802 63.200 -0.017 0.000 0.971 213 S HN 0.679 nan 8.310 nan 0.000 0.472 214 I N 4.387 124.948 120.570 -0.015 0.000 2.441 214 I HA 0.294 4.653 4.170 0.315 0.000 0.287 214 I C -0.014 176.099 176.117 -0.007 0.000 1.049 214 I CA -0.661 60.632 61.300 -0.011 0.000 1.381 214 I CB 0.515 38.510 38.000 -0.009 0.000 1.409 214 I HN 0.469 nan 8.210 nan 0.000 0.523 215 I N 5.221 125.786 120.570 -0.009 0.000 2.863 215 I HA 0.491 4.850 4.170 0.315 0.000 0.311 215 I C -0.148 175.965 176.117 -0.007 0.000 1.026 215 I CA -0.786 60.510 61.300 -0.007 0.000 1.077 215 I CB 1.582 39.575 38.000 -0.012 0.000 1.262 215 I HN 0.623 nan 8.210 nan 0.000 0.461 216 Q N 1.246 121.043 119.800 -0.005 0.000 2.421 216 Q HA 0.722 5.251 4.340 0.315 0.000 0.280 216 Q C -1.128 174.866 176.000 -0.011 0.000 1.085 216 Q CA -0.578 55.222 55.803 -0.006 0.000 0.807 216 Q CB 3.583 32.322 28.738 0.001 0.000 1.405 216 Q HN 0.626 nan 8.270 nan 0.000 0.419 217 E N -0.617 119.575 120.200 -0.013 0.000 1.729 217 E HA 0.325 4.864 4.350 0.315 0.000 0.220 217 E C -1.571 175.018 176.600 -0.017 0.000 1.866 217 E CA -0.277 56.111 56.400 -0.020 0.000 1.096 217 E CB 0.946 30.622 29.700 -0.040 0.000 1.402 217 E HN 0.376 nan 8.360 nan 0.000 0.619 218 S N -1.378 114.309 115.700 -0.023 0.000 2.801 218 S HA 0.802 5.461 4.470 0.315 0.000 0.312 218 S C -0.941 173.648 174.600 -0.019 0.000 1.112 218 S CA -0.381 57.810 58.200 -0.014 0.000 0.943 218 S CB 1.104 64.300 63.200 -0.006 0.000 1.269 218 S HN 0.533 nan 8.310 nan 0.000 0.558 230 R N 4.460 124.776 120.500 -0.307 0.000 2.428 230 R HA 0.559 5.088 4.340 0.315 0.000 0.294 230 R C -1.959 174.043 176.300 -0.497 0.000 1.000 230 R CA -0.115 55.769 56.100 -0.360 0.000 0.960 230 R CB 1.318 31.537 30.300 -0.135 0.000 1.076 230 R HN 0.734 nan 8.270 nan 0.000 0.475 231 Y N 1.006 121.396 120.300 0.150 0.000 2.581 231 Y HA 0.298 5.037 4.550 0.315 0.000 0.345 231 Y C 0.950 176.899 175.900 0.082 0.000 1.036 231 Y CA -1.015 57.148 58.100 0.105 0.000 1.042 231 Y CB 0.946 39.447 38.460 0.068 0.000 1.289 231 Y HN 0.591 nan 8.280 nan 0.000 0.471 232 c N 0.505 119.234 118.600 0.214 0.000 3.937 232 c HA 0.502 5.260 4.570 0.315 0.000 0.293 232 c C 1.715 175.897 174.090 0.154 0.000 1.297 232 c CA 1.638 58.055 56.329 0.147 0.000 1.770 232 c CB -0.407 42.165 42.510 0.105 0.000 2.159 232 c HN 1.031 nan 8.230 nan 0.000 0.490 233 A N -1.061 121.841 122.820 0.137 0.000 1.544 233 A HA 0.281 4.790 4.320 0.315 0.000 0.206 233 A C -2.372 175.278 177.584 0.110 0.000 1.895 233 A CA 0.399 52.516 52.037 0.133 0.000 1.585 233 A CB -0.754 18.340 19.000 0.155 0.000 1.485 233 A HN 0.538 nan 8.150 nan 0.000 0.342 234 P HA 0.466 nan 4.420 nan 0.000 0.291 234 P C -2.861 174.468 177.300 0.048 0.000 1.378 234 P CA -1.351 61.794 63.100 0.075 0.000 0.853 234 P CB 0.674 32.433 31.700 0.098 0.000 1.002 235 P HA 0.171 nan 4.420 nan 0.000 0.252 235 P C 1.022 178.331 177.300 0.014 0.000 1.694 235 P CA 0.676 63.782 63.100 0.011 0.000 1.163 235 P CB -0.282 31.410 31.700 -0.013 0.000 1.934 236 G N 1.152 109.974 108.800 0.036 0.000 2.697 236 G HA2 -0.250 3.899 3.960 0.315 0.000 0.200 236 G HA3 -0.250 3.899 3.960 0.315 0.000 0.200 236 G C -0.256 174.696 174.900 0.085 0.000 1.106 236 G CA -0.658 44.470 45.100 0.046 0.000 0.748 236 G HN 0.384 nan 8.290 nan 0.000 0.503 237 Y N 2.681 122.938 120.300 -0.072 0.000 2.379 237 Y HA 0.613 5.351 4.550 0.315 0.000 0.337 237 Y C 0.544 176.403 175.900 -0.069 0.000 1.238 237 Y CA 0.253 58.300 58.100 -0.088 0.000 1.405 237 Y CB 1.170 39.551 38.460 -0.133 0.000 1.310 237 Y HN 0.971 nan 8.280 nan 0.000 0.569 238 A N 4.357 126.774 122.820 -0.673 0.000 2.588 238 A HA 0.815 5.324 4.320 0.315 0.000 0.290 238 A C -1.879 175.329 177.584 -0.627 0.000 1.136 238 A CA -0.614 51.128 52.037 -0.492 0.000 0.681 238 A CB 1.263 20.107 19.000 -0.260 0.000 1.282 238 A HN 0.894 nan 8.150 nan 0.000 0.421 239 L N -1.394 119.600 121.223 -0.382 0.000 2.424 239 L HA 1.002 5.531 4.340 0.315 0.000 0.258 239 L C -1.548 175.216 176.870 -0.177 0.000 0.995 239 L CA -1.132 53.527 54.840 -0.302 0.000 0.821 239 L CB 1.952 43.830 42.059 -0.302 0.000 1.383 239 L HN 0.921 nan 8.230 nan 0.000 0.410 240 L N -0.553 120.609 121.223 -0.102 0.000 2.591 240 L HA 0.723 5.252 4.340 0.315 0.000 0.257 240 L C -0.712 176.164 176.870 0.010 0.000 0.935 240 L CA -0.627 54.185 54.840 -0.046 0.000 0.873 240 L CB 1.652 43.684 42.059 -0.044 0.000 1.397 240 L HN 0.920 nan 8.230 nan 0.000 0.414 241 R N 0.203 120.715 120.500 0.021 0.000 3.006 241 R HA 0.793 5.322 4.340 0.315 0.000 0.235 241 R C -0.137 176.184 176.300 0.034 0.000 1.362 241 R CA -0.359 55.771 56.100 0.049 0.000 1.067 241 R CB 1.784 32.122 30.300 0.062 0.000 1.396 241 R HN 0.919 nan 8.270 nan 0.000 0.504 242 c N -0.363 118.261 118.600 0.039 0.000 6.534 242 c HA 0.408 5.167 4.570 0.315 0.000 0.187 242 c C 0.674 174.774 174.090 0.017 0.000 2.078 242 c CA -0.028 56.314 56.329 0.021 0.000 1.738 242 c CB -0.253 42.265 42.510 0.015 0.000 1.973 242 c HN 0.878 nan 8.230 nan 0.000 0.230 243 N N -1.761 116.949 118.700 0.015 0.000 3.321 243 N HA 0.089 5.018 4.740 0.315 0.000 0.318 243 N C -1.357 174.158 175.510 0.009 0.000 1.340 243 N CA 0.572 53.630 53.050 0.012 0.000 0.824 243 N CB -0.027 38.463 38.487 0.005 0.000 1.780 243 N HN 0.569 nan 8.380 nan 0.000 0.393 244 D N -0.962 119.441 120.400 0.005 0.000 3.006 244 D HA -0.123 4.706 4.640 0.315 0.000 0.205 244 D C -1.171 175.132 176.300 0.005 0.000 1.075 244 D CA 2.209 56.210 54.000 0.002 0.000 1.000 244 D CB -1.128 39.669 40.800 -0.005 0.000 1.097 244 D HN 0.809 nan 8.370 nan 0.000 0.426 245 T N -2.928 111.632 114.554 0.011 0.000 2.632 245 T HA 0.150 4.689 4.350 0.315 0.000 0.290 245 T C 0.677 175.385 174.700 0.013 0.000 1.899 245 T CA -0.393 61.715 62.100 0.013 0.000 0.946 245 T CB 0.216 69.092 68.868 0.014 0.000 2.024 245 T HN -0.087 nan 8.240 nan 0.000 0.471 246 N N 0.067 118.771 118.700 0.006 0.000 1.997 246 N HA -0.038 4.891 4.740 0.315 0.000 0.198 246 N C 0.138 175.650 175.510 0.004 0.000 1.070 246 N CA 2.089 55.116 53.050 -0.039 0.000 0.864 246 N CB -0.206 38.245 38.487 -0.059 0.000 1.066 246 N HN 0.710 nan 8.380 nan 0.000 0.425 247 Y N -2.101 118.112 120.300 -0.145 0.000 2.643 247 Y HA 0.247 4.985 4.550 0.315 0.000 0.347 247 Y C -0.162 175.760 175.900 0.038 0.000 1.208 247 Y CA -0.301 57.735 58.100 -0.106 0.000 1.245 247 Y CB 0.269 38.590 38.460 -0.232 0.000 1.369 247 Y HN 0.003 nan 8.280 nan 0.000 0.487 248 S N 2.244 117.455 115.700 -0.816 0.000 3.608 248 S HA 0.732 5.391 4.470 0.315 0.000 0.234 248 S C 0.599 174.561 174.600 -1.062 0.000 1.077 248 S CA 0.978 58.718 58.200 -0.767 0.000 0.827 248 S CB 0.189 63.203 63.200 -0.308 0.000 0.964 248 S HN 2.090 nan 8.310 nan 0.000 0.547 249 G N 1.083 109.573 108.800 -0.516 0.000 1.732 249 G HA2 0.097 4.246 3.960 0.315 0.000 0.054 249 G HA3 0.097 4.246 3.960 0.315 0.000 0.054 249 G C -0.683 174.359 174.900 0.237 0.000 0.951 249 G CA -0.064 44.993 45.100 -0.073 0.000 1.146 249 G HN 0.400 nan 8.290 nan 0.000 0.353 250 F N -0.512 119.316 119.950 -0.203 0.000 2.732 250 F HA 0.777 5.493 4.527 0.315 0.000 0.394 250 F C 0.984 176.709 175.800 -0.124 0.000 1.194 250 F CA -0.353 57.554 58.000 -0.155 0.000 1.127 250 F CB 1.081 39.989 39.000 -0.153 0.000 1.470 250 F HN 0.698 nan 8.300 nan 0.000 0.505 251 M N 2.105 121.650 119.600 -0.091 0.000 2.516 251 M HA -0.142 4.527 4.480 0.315 0.000 0.183 251 M C -2.824 173.366 176.300 -0.183 0.000 0.928 251 M CA -0.241 54.972 55.300 -0.146 0.000 0.573 251 M CB -1.599 30.961 32.600 -0.066 0.000 1.126 251 M HN 0.113 nan 8.290 nan 0.000 0.859 252 P HA 0.422 nan 4.420 nan 0.000 0.301 252 P C -1.168 176.025 177.300 -0.179 0.000 1.399 252 P CA -0.342 62.629 63.100 -0.215 0.000 0.950 252 P CB 1.253 32.795 31.700 -0.264 0.000 0.972 253 K N 2.486 122.815 120.400 -0.118 0.000 2.083 253 K HA 0.174 4.683 4.320 0.315 0.000 0.246 253 K C 0.464 177.019 176.600 -0.076 0.000 1.160 253 K CA -0.128 56.105 56.287 -0.090 0.000 1.060 253 K CB -0.717 31.744 32.500 -0.066 0.000 1.417 253 K HN 0.444 nan 8.250 nan 0.000 0.329 254 c N 1.103 119.652 118.600 -0.084 0.000 2.633 254 c HA 0.235 4.993 4.570 0.315 0.000 0.345 254 c C 1.843 175.908 174.090 -0.041 0.000 1.384 254 c CA 0.208 56.500 56.329 -0.062 0.000 2.418 254 c CB 0.408 42.878 42.510 -0.066 0.000 2.425 254 c HN 0.999 nan 8.230 nan 0.000 0.705 255 S N 0.036 115.719 115.700 -0.028 0.000 5.007 255 S HA 0.225 4.884 4.470 0.315 0.000 0.151 255 S C -0.379 174.213 174.600 -0.013 0.000 1.182 255 S CA -0.408 57.780 58.200 -0.020 0.000 1.145 255 S CB -0.349 62.840 63.200 -0.019 0.000 2.073 255 S HN 0.721 nan 8.310 nan 0.000 0.745 256 K N 1.629 122.024 120.400 -0.010 0.000 2.258 256 K HA 0.556 5.064 4.320 0.315 0.000 0.264 256 K C -0.722 175.876 176.600 -0.003 0.000 1.007 256 K CA 0.028 56.311 56.287 -0.006 0.000 0.941 256 K CB 0.741 33.238 32.500 -0.005 0.000 0.966 256 K HN 0.538 nan 8.250 nan 0.000 0.480 257 V N -0.497 119.416 119.914 -0.002 0.000 3.206 257 V HA 0.642 4.951 4.120 0.315 0.000 0.305 257 V C -0.713 175.379 176.094 -0.003 0.000 1.257 257 V CA -1.039 61.261 62.300 0.000 0.000 1.057 257 V CB 1.658 33.482 31.823 0.002 0.000 1.075 257 V HN 0.533 nan 8.190 nan 0.000 0.443 258 V N -0.608 119.303 119.914 -0.005 0.000 3.119 258 V HA 0.822 5.130 4.120 0.315 0.000 0.311 258 V C -0.028 176.055 176.094 -0.018 0.000 1.259 258 V CA -0.379 61.914 62.300 -0.011 0.000 1.067 258 V CB 1.745 33.562 31.823 -0.011 0.000 1.123 258 V HN 1.220 nan 8.190 nan 0.000 0.463 259 V N -1.304 118.595 119.914 -0.023 0.000 2.973 259 V HA 0.987 5.296 4.120 0.315 0.000 0.314 259 V C -0.063 176.002 176.094 -0.048 0.000 1.066 259 V CA -0.166 62.115 62.300 -0.031 0.000 1.021 259 V CB 1.234 33.041 31.823 -0.027 0.000 1.076 259 V HN 1.312 nan 8.190 nan 0.000 0.462 260 S N 0.481 116.142 115.700 -0.064 0.000 2.752 260 S HA 0.472 5.131 4.470 0.315 0.000 0.279 260 S C -0.292 174.237 174.600 -0.118 0.000 0.949 260 S CA 0.314 58.458 58.200 -0.094 0.000 0.916 260 S CB 0.988 64.116 63.200 -0.120 0.000 1.157 260 S HN 1.708 nan 8.310 nan 0.000 0.459 261 S N 0.533 116.153 115.700 -0.133 0.000 6.091 261 S HA 0.229 4.888 4.470 0.315 0.000 0.111 261 S C 0.124 174.654 174.600 -0.116 0.000 1.151 261 S CA 0.656 58.778 58.200 -0.130 0.000 1.412 261 S CB -0.589 62.569 63.200 -0.070 0.000 2.012 261 S HN 1.220 nan 8.310 nan 0.000 0.574 262 c N 3.735 122.298 118.600 -0.061 0.000 2.348 262 c HA 0.380 5.139 4.570 0.315 0.000 0.391 262 c C 0.151 174.239 174.090 -0.002 0.000 1.463 262 c CA 0.982 57.306 56.329 -0.009 0.000 1.550 262 c CB -0.750 41.768 42.510 0.012 0.000 2.539 262 c HN 0.629 nan 8.230 nan 0.000 0.588 263 T N 4.071 118.678 114.554 0.088 0.000 3.078 263 T HA 0.313 4.852 4.350 0.315 0.000 0.328 263 T C 0.518 175.369 174.700 0.252 0.000 0.987 263 T CA -0.656 61.564 62.100 0.200 0.000 1.049 263 T CB 0.676 69.709 68.868 0.275 0.000 1.011 263 T HN 0.814 nan 8.240 nan 0.000 0.463 264 R N 3.060 123.703 120.500 0.238 0.000 2.397 264 R HA 0.197 4.726 4.340 0.315 0.000 0.241 264 R C 2.132 178.544 176.300 0.188 0.000 0.914 264 R CA 0.006 56.224 56.100 0.197 0.000 1.071 264 R CB -0.587 29.801 30.300 0.147 0.000 1.116 264 R HN 0.658 nan 8.270 nan 0.000 0.524 265 M N 0.946 120.686 119.600 0.233 0.000 2.720 265 M HA -0.362 4.307 4.480 0.315 0.000 0.258 265 M C 1.872 178.200 176.300 0.047 0.000 1.023 265 M CA 2.458 57.842 55.300 0.140 0.000 1.039 265 M CB -1.210 31.469 32.600 0.133 0.000 1.324 265 M HN 0.068 nan 8.290 nan 0.000 0.470 266 M N -0.157 119.459 119.600 0.027 0.000 2.108 266 M HA -0.201 4.468 4.480 0.315 0.000 0.257 266 M C 2.189 178.467 176.300 -0.036 0.000 1.071 266 M CA 2.231 57.524 55.300 -0.012 0.000 1.093 266 M CB -1.474 31.191 32.600 0.110 0.000 1.345 266 M HN 0.530 nan 8.290 nan 0.000 0.403 267 E N 0.168 120.385 120.200 0.030 0.000 2.209 267 E HA -0.123 4.416 4.350 0.315 0.000 0.196 267 E C 0.773 177.373 176.600 -0.000 0.000 0.993 267 E CA 1.287 57.703 56.400 0.027 0.000 0.819 267 E CB 0.261 29.997 29.700 0.060 0.000 0.745 267 E HN 0.526 nan 8.360 nan 0.000 0.477 268 T N -0.392 114.162 114.554 -0.000 0.000 3.405 268 T HA 0.150 4.689 4.350 0.315 0.000 0.282 268 T C 0.015 174.692 174.700 -0.037 0.000 1.198 268 T CA -0.603 61.496 62.100 -0.001 0.000 0.959 268 T CB 0.452 69.344 68.868 0.040 0.000 2.368 268 T HN 0.126 nan 8.240 nan 0.000 0.519 269 Q N 0.267 120.075 119.800 0.013 0.000 2.372 269 Q HA 0.723 5.252 4.340 0.315 0.000 0.273 269 Q C -1.463 174.564 176.000 0.046 0.000 1.078 269 Q CA -0.955 54.893 55.803 0.076 0.000 0.806 269 Q CB 2.107 30.951 28.738 0.177 0.000 1.332 269 Q HN 0.664 nan 8.270 nan 0.000 0.435 270 T N -0.805 113.613 114.554 -0.226 0.000 2.711 270 T HA 0.767 5.306 4.350 0.315 0.000 0.302 270 T C -0.795 173.263 174.700 -1.070 0.000 1.373 270 T CA -0.633 60.945 62.100 -0.869 0.000 1.000 270 T CB 1.479 69.959 68.868 -0.647 0.000 1.483 270 T HN 0.722 nan 8.240 nan 0.000 0.499 271 S N -1.332 113.763 115.700 -1.008 0.000 2.672 271 S HA 0.637 5.296 4.470 0.315 0.000 0.271 271 S C -0.427 173.989 174.600 -0.307 0.000 1.171 271 S CA -0.160 57.652 58.200 -0.648 0.000 0.817 271 S CB 1.254 64.202 63.200 -0.420 0.000 1.150 271 S HN 0.903 nan 8.310 nan 0.000 0.478 272 T N 0.426 114.906 114.554 -0.124 0.000 3.044 272 T HA 0.301 4.840 4.350 0.315 0.000 0.260 272 T C 0.754 175.556 174.700 0.169 0.000 1.019 272 T CA -0.277 61.853 62.100 0.050 0.000 0.921 272 T CB -0.054 68.856 68.868 0.070 0.000 1.053 272 T HN 0.611 nan 8.240 nan 0.000 0.533 273 W N 0.657 121.622 121.300 -0.558 0.000 3.539 273 W HA 0.352 5.198 4.660 0.310 0.000 0.233 273 W C -0.656 175.508 176.519 -0.593 0.000 0.900 273 W CA -0.520 56.325 57.345 -0.833 0.000 2.360 273 W CB 0.511 28.867 29.460 -1.841 0.000 1.171 273 W HN 0.046 nan 8.180 nan 0.000 0.627 274 F N 1.455 121.589 119.950 0.306 0.000 2.359 274 F HA 0.535 5.251 4.527 0.316 0.000 0.369 274 F C 0.729 176.623 175.800 0.158 0.000 1.084 274 F CA -0.912 57.253 58.000 0.275 0.000 1.096 274 F CB -0.027 39.220 39.000 0.411 0.000 1.335 274 F HN -0.183 nan 8.300 nan 0.000 0.457 275 G N 2.154 111.045 108.800 0.152 0.000 2.349 275 G HA2 -0.059 4.090 3.960 0.315 0.000 0.232 275 G HA3 -0.059 4.090 3.960 0.315 0.000 0.232 275 G C 0.499 175.549 174.900 0.251 0.000 1.240 275 G CA -0.207 44.904 45.100 0.018 0.000 0.870 275 G HN 0.668 nan 8.290 nan 0.000 0.528 276 F N 1.223 121.215 119.950 0.070 0.000 2.125 276 F HA 0.040 4.756 4.527 0.314 0.000 0.279 276 F C 1.683 177.527 175.800 0.074 0.000 1.309 276 F CA -0.274 57.764 58.000 0.064 0.000 1.102 276 F CB -0.099 38.906 39.000 0.008 0.000 0.968 276 F HN 0.261 nan 8.300 nan 0.000 0.513 277 N N 1.008 119.873 118.700 0.276 0.000 2.356 277 N HA -0.059 4.870 4.740 0.315 0.000 0.252 277 N C 0.732 176.329 175.510 0.146 0.000 1.241 277 N CA 0.578 53.721 53.050 0.155 0.000 0.861 277 N CB 1.131 39.685 38.487 0.111 0.000 1.075 277 N HN 0.525 nan 8.380 nan 0.000 0.461 278 G N 0.640 109.515 108.800 0.126 0.000 2.404 278 G HA2 -0.114 4.035 3.960 0.315 0.000 0.213 278 G HA3 -0.114 4.035 3.960 0.315 0.000 0.213 278 G C -0.291 174.662 174.900 0.088 0.000 1.189 278 G CA 0.570 45.745 45.100 0.124 0.000 0.796 278 G HN 0.664 nan 8.290 nan 0.000 0.532 279 T N -0.346 114.248 114.554 0.065 0.000 1.309 279 T HA -0.191 4.348 4.350 0.315 0.000 0.685 279 T C 0.600 175.318 174.700 0.031 0.000 0.967 279 T CA 0.794 62.918 62.100 0.040 0.000 3.630 279 T CB -0.782 68.105 68.868 0.031 0.000 2.070 279 T HN 0.879 nan 8.240 nan 0.000 0.393 280 R N 0.162 120.673 120.500 0.020 0.000 3.109 280 R HA -0.166 4.363 4.340 0.315 0.000 0.241 280 R C 0.528 176.851 176.300 0.038 0.000 0.882 280 R CA 0.795 56.901 56.100 0.011 0.000 0.604 280 R CB -1.338 28.964 30.300 0.004 0.000 1.040 280 R HN 1.147 nan 8.270 nan 0.000 0.480 281 A N 2.677 125.531 122.820 0.057 0.000 2.655 281 A HA 0.108 4.617 4.320 0.315 0.000 0.297 281 A C 0.051 177.704 177.584 0.114 0.000 1.461 281 A CA 0.036 52.146 52.037 0.122 0.000 1.146 281 A CB -0.035 19.064 19.000 0.165 0.000 1.108 281 A HN 0.584 nan 8.150 nan 0.000 0.550 282 E N 1.329 121.619 120.200 0.151 0.000 2.313 282 E HA 0.035 4.574 4.350 0.315 0.000 0.276 282 E C 1.205 177.949 176.600 0.240 0.000 1.031 282 E CA -0.112 56.377 56.400 0.147 0.000 0.857 282 E CB 0.736 30.553 29.700 0.195 0.000 1.040 282 E HN 0.797 nan 8.360 nan 0.000 0.408 283 N N 3.357 122.207 118.700 0.249 0.000 2.106 283 N HA -0.330 4.599 4.740 0.315 0.000 0.200 283 N C 0.500 176.112 175.510 0.170 0.000 1.014 283 N CA 1.565 54.810 53.050 0.325 0.000 0.891 283 N CB 0.010 38.670 38.487 0.288 0.000 1.069 283 N HN 0.381 nan 8.380 nan 0.000 0.490 284 R N 0.833 121.408 120.500 0.123 0.000 2.543 284 R HA -0.020 4.509 4.340 0.315 0.000 0.348 284 R C -0.723 175.597 176.300 0.033 0.000 0.981 284 R CA 0.306 56.421 56.100 0.024 0.000 1.019 284 R CB -0.601 29.688 30.300 -0.017 0.000 0.944 284 R HN 0.231 nan 8.270 nan 0.000 0.425 285 T N 5.107 119.644 114.554 -0.028 0.000 2.831 285 T HA -0.086 4.453 4.350 0.315 0.000 0.291 285 T C -0.423 174.222 174.700 -0.091 0.000 0.981 285 T CA 0.519 62.613 62.100 -0.011 0.000 1.174 285 T CB 0.013 68.833 68.868 -0.080 0.000 0.929 285 T HN 0.374 nan 8.240 nan 0.000 0.532 286 Y N 2.704 123.026 120.300 0.037 0.000 2.342 286 Y HA 0.391 5.130 4.550 0.314 0.000 0.338 286 Y C 0.753 176.663 175.900 0.017 0.000 0.965 286 Y CA -1.058 57.044 58.100 0.003 0.000 1.159 286 Y CB 0.965 39.488 38.460 0.104 0.000 1.157 286 Y HN 0.689 nan 8.280 nan 0.000 0.486 287 I N 4.559 125.172 120.570 0.072 0.000 2.410 287 I HA 0.281 4.639 4.170 0.315 0.000 0.288 287 I C -1.156 175.094 176.117 0.221 0.000 1.106 287 I CA -0.237 61.144 61.300 0.135 0.000 1.389 287 I CB -0.622 37.430 38.000 0.086 0.000 1.561 287 I HN 0.463 nan 8.210 nan 0.000 0.605 288 Y N 3.679 124.216 120.300 0.396 0.000 2.620 288 Y HA 0.128 4.866 4.550 0.314 0.000 0.330 288 Y C -0.186 176.055 175.900 0.568 0.000 1.186 288 Y CA 0.302 58.689 58.100 0.479 0.000 1.467 288 Y CB 0.512 39.257 38.460 0.476 0.000 1.262 288 Y HN 0.644 nan 8.280 nan 0.000 0.550 289 W N 6.632 128.240 121.300 0.514 0.000 2.884 289 W HA 0.218 5.069 4.660 0.317 0.000 0.336 289 W C -1.584 175.105 176.519 0.284 0.000 1.038 289 W CA -1.448 56.080 57.345 0.304 0.000 1.247 289 W CB 0.137 29.668 29.460 0.117 0.000 1.351 289 W HN 0.523 nan 8.180 nan 0.000 0.446 290 H N 4.283 123.641 119.070 0.479 0.000 3.004 290 H HA 0.532 5.277 4.556 0.315 0.000 0.267 290 H C 0.412 175.763 175.328 0.038 0.000 1.165 290 H CA 0.039 56.181 56.048 0.155 0.000 1.450 290 H CB 0.111 30.015 29.762 0.237 0.000 1.488 290 H HN 0.552 nan 8.280 nan 0.000 0.478 291 G N 3.751 112.396 108.800 -0.258 0.000 2.491 291 G HA2 0.284 4.433 3.960 0.315 0.000 0.242 291 G HA3 0.284 4.433 3.960 0.315 0.000 0.242 291 G C 0.277 175.316 174.900 0.232 0.000 1.266 291 G CA -0.702 44.292 45.100 -0.176 0.000 0.844 291 G HN 0.713 nan 8.290 nan 0.000 0.571 292 R N 1.098 121.751 120.500 0.256 0.000 2.559 292 R HA 0.136 4.665 4.340 0.315 0.000 0.448 292 R C 0.029 176.448 176.300 0.198 0.000 0.953 292 R CA -0.268 55.948 56.100 0.193 0.000 1.086 292 R CB -0.177 30.212 30.300 0.148 0.000 1.491 292 R HN 0.852 nan 8.270 nan 0.000 0.597 293 D N 0.183 120.740 120.400 0.263 0.000 3.935 293 D HA -0.308 4.521 4.640 0.315 0.000 0.149 293 D C 0.937 177.454 176.300 0.361 0.000 0.932 293 D CA 1.269 55.453 54.000 0.307 0.000 1.083 293 D CB -0.729 40.200 40.800 0.215 0.000 0.549 293 D HN 0.166 nan 8.370 nan 0.000 0.577 294 N N 1.151 120.056 118.700 0.342 0.000 2.011 294 N HA -0.179 4.750 4.740 0.315 0.000 0.199 294 N C 0.552 176.225 175.510 0.272 0.000 1.047 294 N CA 1.363 54.651 53.050 0.397 0.000 0.863 294 N CB -0.160 38.480 38.487 0.255 0.000 1.056 294 N HN 0.332 nan 8.380 nan 0.000 0.427 295 R N 0.948 121.552 120.500 0.174 0.000 2.287 295 R HA 0.309 4.838 4.340 0.315 0.000 0.327 295 R C -0.316 176.019 176.300 0.058 0.000 1.109 295 R CA 0.007 56.170 56.100 0.105 0.000 1.013 295 R CB 1.475 31.825 30.300 0.084 0.000 1.126 295 R HN 0.056 nan 8.270 nan 0.000 0.503 296 T N 1.959 116.523 114.554 0.017 0.000 2.645 296 T HA 0.626 5.165 4.350 0.315 0.000 0.300 296 T C -1.334 173.298 174.700 -0.114 0.000 1.210 296 T CA -0.535 61.533 62.100 -0.053 0.000 1.034 296 T CB 1.236 70.173 68.868 0.115 0.000 1.537 296 T HN 0.373 nan 8.240 nan 0.000 0.492 297 I N 2.410 122.878 120.570 -0.171 0.000 2.730 297 I HA 0.600 4.959 4.170 0.315 0.000 0.298 297 I C -0.315 175.808 176.117 0.011 0.000 1.089 297 I CA -1.019 60.219 61.300 -0.103 0.000 1.041 297 I CB 2.108 40.047 38.000 -0.101 0.000 1.235 297 I HN 0.560 nan 8.210 nan 0.000 0.423 298 I N 0.502 121.071 120.570 -0.002 0.000 3.516 298 I HA 0.769 5.128 4.170 0.315 0.000 0.297 298 I C -0.699 175.489 176.117 0.118 0.000 1.139 298 I CA -0.921 60.428 61.300 0.082 0.000 1.020 298 I CB 1.890 39.839 38.000 -0.085 0.000 1.341 298 I HN 0.591 nan 8.210 nan 0.000 0.490 299 S N 1.582 117.388 115.700 0.176 0.000 2.545 299 S HA 0.500 5.159 4.470 0.315 0.000 0.259 299 S C -1.434 173.298 174.600 0.220 0.000 1.092 299 S CA -0.470 57.841 58.200 0.184 0.000 1.054 299 S CB 0.813 64.134 63.200 0.201 0.000 1.146 299 S HN 0.644 nan 8.310 nan 0.000 0.447 300 L N 4.276 125.597 121.223 0.163 0.000 2.375 300 L HA 0.736 5.265 4.340 0.315 0.000 0.268 300 L C -0.086 176.906 176.870 0.202 0.000 1.058 300 L CA -0.014 54.920 54.840 0.157 0.000 0.803 300 L CB 1.399 43.497 42.059 0.065 0.000 1.212 300 L HN 0.835 nan 8.230 nan 0.000 0.451 301 N N 2.633 121.462 118.700 0.215 0.000 2.655 301 N HA 0.232 5.161 4.740 0.315 0.000 0.277 301 N C -1.785 173.859 175.510 0.224 0.000 1.177 301 N CA -0.561 52.635 53.050 0.244 0.000 0.882 301 N CB 1.345 40.016 38.487 0.306 0.000 1.481 301 N HN 0.575 nan 8.380 nan 0.000 0.547 302 K N 3.404 123.912 120.400 0.180 0.000 2.328 302 K HA 0.255 4.763 4.320 0.315 0.000 0.246 302 K C 0.383 177.134 176.600 0.252 0.000 0.955 302 K CA -0.753 55.635 56.287 0.168 0.000 0.817 302 K CB 1.423 33.958 32.500 0.059 0.000 1.208 302 K HN 0.474 nan 8.250 nan 0.000 0.432 303 Y N 3.059 123.438 120.300 0.133 0.000 2.114 303 Y HA -0.118 4.623 4.550 0.320 0.000 0.284 303 Y C 0.212 176.219 175.900 0.177 0.000 1.143 303 Y CA 0.434 58.620 58.100 0.143 0.000 1.135 303 Y CB -0.107 38.432 38.460 0.131 0.000 0.980 303 Y HN 0.644 nan 8.280 nan 0.000 0.499 304 Y N 2.910 123.086 120.300 -0.207 0.000 3.185 304 Y HA -0.310 4.425 4.550 0.309 0.000 0.351 304 Y C 0.146 175.937 175.900 -0.183 0.000 1.269 304 Y CA 0.724 58.614 58.100 -0.349 0.000 1.494 304 Y CB 0.122 38.449 38.460 -0.222 0.000 1.260 304 Y HN 0.347 nan 8.280 nan 0.000 0.650 305 N N 3.375 121.818 118.700 -0.428 0.000 2.452 305 N HA 0.326 5.255 4.740 0.315 0.000 0.266 305 N C -1.494 173.979 175.510 -0.061 0.000 1.209 305 N CA -0.265 52.647 53.050 -0.230 0.000 0.929 305 N CB 0.570 38.869 38.487 -0.313 0.000 1.063 305 N HN 0.318 nan 8.380 nan 0.000 0.472 306 L N 1.761 123.011 121.223 0.045 0.000 2.493 306 L HA 0.550 5.079 4.340 0.315 0.000 0.265 306 L C -0.975 175.961 176.870 0.111 0.000 0.954 306 L CA -0.334 54.581 54.840 0.124 0.000 0.844 306 L CB 2.277 44.459 42.059 0.205 0.000 1.302 306 L HN 0.538 nan 8.230 nan 0.000 0.405 307 T N 4.701 119.332 114.554 0.128 0.000 2.886 307 T HA 0.678 5.217 4.350 0.315 0.000 0.292 307 T C -1.096 173.657 174.700 0.089 0.000 1.012 307 T CA -0.477 61.669 62.100 0.077 0.000 0.982 307 T CB 1.017 69.902 68.868 0.028 0.000 1.018 307 T HN 0.780 nan 8.240 nan 0.000 0.451 308 M N 4.886 124.475 119.600 -0.019 0.000 2.142 308 M HA 0.561 5.230 4.480 0.315 0.000 0.299 308 M C -1.351 174.809 176.300 -0.233 0.000 0.960 308 M CA -0.552 54.659 55.300 -0.147 0.000 0.920 308 M CB 1.104 33.718 32.600 0.023 0.000 1.541 308 M HN 0.668 nan 8.290 nan 0.000 0.429 309 K N 4.594 124.843 120.400 -0.252 0.000 2.513 309 K HA 0.574 5.083 4.320 0.315 0.000 0.251 309 K C -1.998 174.618 176.600 0.026 0.000 0.939 309 K CA -0.616 55.586 56.287 -0.142 0.000 0.793 309 K CB 1.762 34.181 32.500 -0.136 0.000 1.241 309 K HN 0.840 nan 8.250 nan 0.000 0.431 310 c N 2.776 121.381 118.600 0.007 0.000 2.366 310 c HA 0.584 5.342 4.570 0.315 0.000 0.345 310 c C -0.045 174.158 174.090 0.189 0.000 1.209 310 c CA -0.812 55.581 56.329 0.108 0.000 2.050 310 c CB 0.745 43.227 42.510 -0.046 0.000 2.359 310 c HN 0.753 nan 8.230 nan 0.000 0.527 311 R N 0.979 121.690 120.500 0.351 0.000 2.637 311 R HA 0.490 5.019 4.340 0.315 0.000 0.291 311 R C 1.035 177.454 176.300 0.198 0.000 0.963 311 R CA 0.391 56.676 56.100 0.308 0.000 0.901 311 R CB 1.591 32.230 30.300 0.565 0.000 1.160 311 R HN 1.076 nan 8.270 nan 0.000 0.457 312 G N 2.420 111.294 108.800 0.123 0.000 2.699 312 G HA2 -0.443 3.706 3.960 0.315 0.000 0.408 312 G HA3 -0.443 3.706 3.960 0.315 0.000 0.408 312 G C 0.439 175.363 174.900 0.040 0.000 1.112 312 G CA 0.870 46.023 45.100 0.089 0.000 0.885 312 G HN 0.832 nan 8.290 nan 0.000 0.690 342 W N 0.773 122.019 121.300 -0.089 0.000 3.132 342 W HA 0.439 5.286 4.660 0.312 0.000 0.337 342 W C -0.241 176.097 176.519 -0.301 0.000 1.082 342 W CA -1.289 55.951 57.345 -0.175 0.000 1.242 342 W CB 1.639 30.968 29.460 -0.218 0.000 1.354 342 W HN 0.255 nan 8.180 nan 0.000 0.461 343 c N 1.498 119.994 118.600 -0.173 0.000 2.358 343 c HA 0.711 5.470 4.570 0.315 0.000 0.354 343 c C -0.225 173.509 174.090 -0.593 0.000 1.183 343 c CA -0.104 56.043 56.329 -0.303 0.000 2.150 343 c CB 0.829 43.169 42.510 -0.283 0.000 2.361 343 c HN 0.659 nan 8.230 nan 0.000 0.535 344 W N 0.001 120.956 121.300 -0.576 0.000 2.902 344 W HA 0.800 5.647 4.660 0.313 0.000 0.346 344 W C -0.803 175.174 176.519 -0.903 0.000 1.139 344 W CA -0.569 56.494 57.345 -0.469 0.000 1.139 344 W CB 0.540 29.895 29.460 -0.175 0.000 1.439 344 W HN 0.458 nan 8.180 nan 0.000 0.558 345 F N 0.128 120.220 119.950 0.237 0.000 2.715 345 F HA 0.883 5.603 4.527 0.323 0.000 0.318 345 F C 0.457 176.308 175.800 0.085 0.000 1.141 345 F CA -1.474 56.597 58.000 0.118 0.000 0.950 345 F CB 1.616 40.665 39.000 0.080 0.000 1.374 345 F HN 0.484 nan 8.300 nan 0.000 0.477 346 G N -0.836 108.126 108.800 0.270 0.000 2.646 346 G HA2 0.676 4.825 3.960 0.315 0.000 0.291 346 G HA3 0.676 4.825 3.960 0.315 0.000 0.291 346 G C -0.862 174.104 174.900 0.110 0.000 1.445 346 G CA -0.277 44.907 45.100 0.140 0.000 0.814 346 G HN 1.517 nan 8.290 nan 0.000 0.495 347 G N -0.446 108.376 108.800 0.037 0.000 2.497 347 G HA2 0.012 4.161 3.960 0.315 0.000 0.686 347 G HA3 0.012 4.161 3.960 0.315 0.000 0.686 347 G C -0.411 174.490 174.900 0.002 0.000 1.288 347 G CA -0.375 44.713 45.100 -0.020 0.000 0.899 347 G HN 1.014 nan 8.290 nan 0.000 0.608 348 N N 1.010 119.675 118.700 -0.059 0.000 3.091 348 N HA 0.131 5.060 4.740 0.315 0.000 0.301 348 N C 1.139 176.683 175.510 0.057 0.000 1.325 348 N CA -0.249 52.812 53.050 0.018 0.000 1.143 348 N CB 0.160 38.706 38.487 0.097 0.000 1.450 348 N HN 0.574 nan 8.380 nan 0.000 0.542 349 W N 1.410 122.643 121.300 -0.112 0.000 2.331 349 W HA -0.201 4.638 4.660 0.298 0.000 0.291 349 W C 1.462 177.798 176.519 -0.304 0.000 1.214 349 W CA 1.176 58.407 57.345 -0.190 0.000 1.228 349 W CB 0.102 29.412 29.460 -0.249 0.000 1.135 349 W HN 0.220 nan 8.180 nan 0.000 0.537 350 K N 0.811 121.098 120.400 -0.188 0.000 1.985 350 K HA -0.220 4.289 4.320 0.315 0.000 0.210 350 K C 1.688 178.057 176.600 -0.385 0.000 1.047 350 K CA 2.208 58.259 56.287 -0.394 0.000 0.932 350 K CB -1.118 31.222 32.500 -0.267 0.000 0.716 350 K HN 0.055 nan 8.250 nan 0.000 0.439 351 D N -0.120 120.146 120.400 -0.223 0.000 2.097 351 D HA -0.055 4.774 4.640 0.315 0.000 0.197 351 D C 1.658 177.783 176.300 -0.292 0.000 0.984 351 D CA 1.586 55.461 54.000 -0.207 0.000 0.826 351 D CB -0.127 40.628 40.800 -0.075 0.000 0.973 351 D HN 0.218 nan 8.370 nan 0.000 0.460 352 A N 0.703 123.385 122.820 -0.231 0.000 1.948 352 A HA -0.187 4.322 4.320 0.315 0.000 0.220 352 A C 2.270 179.534 177.584 -0.533 0.000 1.177 352 A CA 1.175 53.026 52.037 -0.310 0.000 0.636 352 A CB -0.670 18.224 19.000 -0.178 0.000 0.815 352 A HN 0.313 nan 8.150 nan 0.000 0.449 353 I N -0.270 119.852 120.570 -0.746 0.000 2.179 353 I HA -0.181 4.178 4.170 0.315 0.000 0.242 353 I C 2.330 178.164 176.117 -0.471 0.000 1.088 353 I CA 1.420 62.271 61.300 -0.749 0.000 1.357 353 I CB -1.053 36.387 38.000 -0.934 0.000 1.051 353 I HN 0.252 nan 8.210 nan 0.000 0.409 354 K N 0.733 120.887 120.400 -0.409 0.000 2.074 354 K HA -0.235 4.274 4.320 0.315 0.000 0.209 354 K C 1.953 178.382 176.600 -0.284 0.000 1.048 354 K CA 1.450 57.554 56.287 -0.304 0.000 0.926 354 K CB -0.198 32.146 32.500 -0.260 0.000 0.713 354 K HN 0.298 nan 8.250 nan 0.000 0.444 355 E N 0.542 120.551 120.200 -0.318 0.000 2.023 355 E HA -0.215 4.324 4.350 0.315 0.000 0.196 355 E C 1.814 178.256 176.600 -0.262 0.000 1.003 355 E CA 1.750 57.974 56.400 -0.293 0.000 0.809 355 E CB -0.395 29.109 29.700 -0.326 0.000 0.755 355 E HN 0.258 nan 8.360 nan 0.000 0.449 356 M N 1.372 120.803 119.600 -0.282 0.000 2.113 356 M HA -0.313 4.356 4.480 0.315 0.000 0.255 356 M C 1.524 177.688 176.300 -0.227 0.000 1.073 356 M CA 2.035 57.189 55.300 -0.244 0.000 1.091 356 M CB -0.305 32.136 32.600 -0.266 0.000 1.309 356 M HN -0.050 nan 8.290 nan 0.000 0.407 357 K N -0.458 119.802 120.400 -0.233 0.000 2.057 357 K HA -0.165 4.344 4.320 0.315 0.000 0.207 357 K C 2.135 178.617 176.600 -0.197 0.000 1.049 357 K CA 1.948 58.116 56.287 -0.198 0.000 0.931 357 K CB -0.419 31.968 32.500 -0.189 0.000 0.714 357 K HN 0.647 nan 8.250 nan 0.000 0.440 358 Q N -0.013 119.663 119.800 -0.207 0.000 2.297 358 Q HA -0.056 4.472 4.340 0.315 0.000 0.204 358 Q C 1.514 177.384 176.000 -0.217 0.000 0.962 358 Q CA 1.247 56.933 55.803 -0.195 0.000 0.879 358 Q CB 0.100 28.725 28.738 -0.188 0.000 0.947 358 Q HN 0.364 nan 8.270 nan 0.000 0.462 359 T N 0.403 114.815 114.554 -0.238 0.000 3.067 359 T HA 0.096 4.635 4.350 0.315 0.000 0.257 359 T C 1.635 176.108 174.700 -0.377 0.000 1.105 359 T CA 0.256 62.191 62.100 -0.274 0.000 1.104 359 T CB 0.264 68.995 68.868 -0.227 0.000 0.925 359 T HN 0.185 nan 8.240 nan 0.000 0.498 360 I N 0.879 121.255 120.570 -0.323 0.000 3.968 360 I HA 0.109 4.468 4.170 0.315 0.000 0.328 360 I C 1.572 177.491 176.117 -0.329 0.000 1.290 360 I CA 0.222 61.312 61.300 -0.349 0.000 1.163 360 I CB 0.355 38.200 38.000 -0.257 0.000 1.024 360 I HN -0.001 nan 8.210 nan 0.000 0.413 361 V N 0.725 120.472 119.914 -0.278 0.000 2.446 361 V HA -0.115 4.194 4.120 0.315 0.000 0.244 361 V C 2.043 178.017 176.094 -0.200 0.000 1.039 361 V CA 1.325 63.500 62.300 -0.208 0.000 1.045 361 V CB -0.537 31.188 31.823 -0.163 0.000 0.681 361 V HN 0.286 nan 8.190 nan 0.000 0.459 362 K N -0.702 119.556 120.400 -0.236 0.000 2.525 362 K HA -0.006 4.503 4.320 0.315 0.000 0.192 362 K C 1.663 178.274 176.600 0.018 0.000 1.029 362 K CA 0.662 56.875 56.287 -0.123 0.000 1.029 362 K CB -0.125 32.318 32.500 -0.097 0.000 0.814 362 K HN 0.698 nan 8.250 nan 0.000 0.503 363 H N 0.573 119.583 119.070 -0.099 0.000 2.361 363 H HA 0.032 4.778 4.556 0.316 0.000 0.308 363 H C -1.391 173.906 175.328 -0.051 0.000 1.053 363 H CA -0.566 55.438 56.048 -0.074 0.000 1.377 363 H CB -0.807 28.896 29.762 -0.098 0.000 1.434 363 H HN 0.055 nan 8.280 nan 0.000 0.548 364 P HA 0.016 nan 4.420 nan 0.000 0.263 364 P C -0.487 176.855 177.300 0.070 0.000 1.276 364 P CA 0.491 63.645 63.100 0.091 0.000 0.986 364 P CB 0.099 31.866 31.700 0.111 0.000 1.105 365 R N 2.293 122.852 120.500 0.100 0.000 2.490 365 R HA 0.170 4.699 4.340 0.315 0.000 0.278 365 R C 0.172 176.540 176.300 0.113 0.000 1.069 365 R CA -0.829 55.315 56.100 0.073 0.000 1.080 365 R CB 0.289 30.651 30.300 0.103 0.000 1.030 365 R HN 0.397 nan 8.270 nan 0.000 0.491 366 Y N 2.291 122.634 120.300 0.072 0.000 2.526 366 Y HA -0.274 4.466 4.550 0.316 0.000 0.428 366 Y C 2.007 177.948 175.900 0.067 0.000 1.310 366 Y CA 0.794 58.930 58.100 0.061 0.000 1.781 366 Y CB -0.410 38.074 38.460 0.040 0.000 1.210 366 Y HN 0.758 nan 8.280 nan 0.000 0.443 367 T N -0.569 114.106 114.554 0.201 0.000 2.653 367 T HA -0.185 4.354 4.350 0.315 0.000 0.268 367 T C 1.752 176.522 174.700 0.116 0.000 1.035 367 T CA 1.569 63.754 62.100 0.142 0.000 1.154 367 T CB -0.276 68.632 68.868 0.068 0.000 0.862 367 T HN 0.817 nan 8.240 nan 0.000 0.441 368 G N -0.570 108.309 108.800 0.131 0.000 4.452 368 G HA2 0.267 4.416 3.960 0.315 0.000 0.157 368 G HA3 0.267 4.416 3.960 0.315 0.000 0.157 368 G C 0.204 175.144 174.900 0.066 0.000 0.823 368 G CA 0.250 45.398 45.100 0.080 0.000 0.808 368 G HN 0.738 nan 8.290 nan 0.000 0.443 369 T N 0.887 115.504 114.554 0.105 0.000 2.864 369 T HA 0.486 5.025 4.350 0.315 0.000 0.289 369 T C -0.980 173.804 174.700 0.141 0.000 1.082 369 T CA -0.814 61.331 62.100 0.075 0.000 1.009 369 T CB 1.472 70.368 68.868 0.047 0.000 1.234 369 T HN 0.268 nan 8.240 nan 0.000 0.526 370 N N 2.002 120.749 118.700 0.078 0.000 2.401 370 N HA 0.391 5.320 4.740 0.315 0.000 0.255 370 N C -0.504 175.079 175.510 0.122 0.000 1.110 370 N CA -0.525 52.592 53.050 0.112 0.000 0.949 370 N CB 0.065 38.571 38.487 0.031 0.000 1.110 370 N HN 0.444 nan 8.380 nan 0.000 0.490 371 N N 0.423 119.225 118.700 0.170 0.000 3.229 371 N HA 0.590 5.519 4.740 0.315 0.000 0.315 371 N C -0.891 174.659 175.510 0.067 0.000 1.520 371 N CA -0.512 52.596 53.050 0.097 0.000 0.769 371 N CB 1.628 40.165 38.487 0.083 0.000 1.766 371 N HN 0.538 nan 8.380 nan 0.000 0.618 372 T N -0.545 114.032 114.554 0.039 0.000 2.769 372 T HA 0.479 5.018 4.350 0.315 0.000 0.306 372 T C -2.401 172.309 174.700 0.017 0.000 1.400 372 T CA -0.599 61.513 62.100 0.021 0.000 1.007 372 T CB 1.093 69.974 68.868 0.021 0.000 1.392 372 T HN 0.652 nan 8.240 nan 0.000 0.500 373 D N 1.156 121.563 120.400 0.010 0.000 2.936 373 D HA 0.473 5.302 4.640 0.315 0.000 0.238 373 D C -1.106 175.203 176.300 0.016 0.000 1.248 373 D CA -0.662 53.348 54.000 0.016 0.000 0.903 373 D CB 1.403 42.212 40.800 0.015 0.000 1.544 373 D HN 0.398 nan 8.370 nan 0.000 0.543 374 K N 1.801 122.216 120.400 0.025 0.000 2.307 374 K HA 0.567 5.075 4.320 0.315 0.000 0.263 374 K C -0.941 175.680 176.600 0.036 0.000 0.973 374 K CA -0.940 55.364 56.287 0.029 0.000 0.846 374 K CB 1.399 33.917 32.500 0.030 0.000 1.100 374 K HN 0.715 nan 8.250 nan 0.000 0.438 375 I N 3.249 123.841 120.570 0.037 0.000 2.378 375 I HA 0.486 4.845 4.170 0.315 0.000 0.291 375 I C -1.203 174.952 176.117 0.064 0.000 0.992 375 I CA -0.320 61.006 61.300 0.043 0.000 1.154 375 I CB 1.034 39.049 38.000 0.025 0.000 1.315 375 I HN 0.592 nan 8.210 nan 0.000 0.448 376 N N 5.644 124.384 118.700 0.067 0.000 3.039 376 N HA 0.574 5.503 4.740 0.315 0.000 0.257 376 N C -1.904 173.653 175.510 0.078 0.000 1.497 376 N CA -0.522 52.576 53.050 0.081 0.000 0.861 376 N CB 2.285 40.813 38.487 0.069 0.000 1.479 376 N HN 0.670 nan 8.380 nan 0.000 0.547 377 L N -0.370 120.904 121.223 0.085 0.000 2.422 377 L HA 0.813 5.342 4.340 0.315 0.000 0.264 377 L C -1.151 175.770 176.870 0.084 0.000 0.984 377 L CA 0.151 55.042 54.840 0.085 0.000 0.819 377 L CB 2.188 44.314 42.059 0.112 0.000 1.330 377 L HN 0.622 nan 8.230 nan 0.000 0.410 378 T N 2.357 116.958 114.554 0.079 0.000 2.802 378 T HA 0.764 5.303 4.350 0.315 0.000 0.311 378 T C -0.011 174.743 174.700 0.091 0.000 1.405 378 T CA 0.078 62.231 62.100 0.088 0.000 1.016 378 T CB 1.671 70.587 68.868 0.080 0.000 1.352 378 T HN 0.800 nan 8.240 nan 0.000 0.498 379 A N 0.542 123.430 122.820 0.113 0.000 2.008 379 A HA 0.664 5.173 4.320 0.315 0.000 0.201 379 A C -1.890 175.767 177.584 0.122 0.000 1.794 379 A CA 0.035 52.149 52.037 0.128 0.000 0.952 379 A CB -1.330 17.778 19.000 0.181 0.000 1.147 379 A HN 0.617 nan 8.150 nan 0.000 0.589 380 P HA 0.402 nan 4.420 nan 0.000 0.275 380 P C -0.594 176.752 177.300 0.077 0.000 1.266 380 P CA -0.370 62.788 63.100 0.097 0.000 0.793 380 P CB 0.394 32.155 31.700 0.101 0.000 1.074 381 R N 0.126 120.661 120.500 0.059 0.000 2.473 381 R HA 0.474 5.003 4.340 0.315 0.000 0.303 381 R C 0.263 176.706 176.300 0.239 0.000 1.002 381 R CA 0.196 56.352 56.100 0.093 0.000 0.884 381 R CB 0.559 30.847 30.300 -0.020 0.000 1.173 381 R HN 0.837 nan 8.270 nan 0.000 0.464 382 G N 1.672 110.605 108.800 0.222 0.000 2.179 382 G HA2 -0.179 3.970 3.960 0.315 0.000 0.220 382 G HA3 -0.179 3.970 3.960 0.315 0.000 0.220 382 G C 0.029 175.023 174.900 0.157 0.000 0.990 382 G CA -0.196 45.046 45.100 0.237 0.000 0.646 382 G HN 0.971 nan 8.290 nan 0.000 0.517 383 G N -0.308 108.571 108.800 0.132 0.000 2.720 383 G HA2 0.662 4.811 3.960 0.315 0.000 0.295 383 G HA3 0.662 4.811 3.960 0.315 0.000 0.295 383 G C -1.318 173.631 174.900 0.081 0.000 1.437 383 G CA 0.301 45.457 45.100 0.094 0.000 0.886 383 G HN 0.898 nan 8.290 nan 0.000 0.509 384 D N 1.554 121.992 120.400 0.063 0.000 2.359 384 D HA 0.601 5.430 4.640 0.315 0.000 0.230 384 D C -1.042 175.293 176.300 0.058 0.000 1.118 384 D CA -1.083 52.953 54.000 0.060 0.000 0.844 384 D CB 2.093 42.923 40.800 0.050 0.000 1.059 384 D HN 0.281 nan 8.370 nan 0.000 0.493 385 P HA 0.459 nan 4.420 nan 0.000 0.318 385 P C -0.087 177.257 177.300 0.074 0.000 1.387 385 P CA -0.074 63.070 63.100 0.074 0.000 0.865 385 P CB 0.392 32.149 31.700 0.095 0.000 2.164 386 E N -2.349 117.908 120.200 0.094 0.000 2.101 386 E HA 0.181 4.720 4.350 0.315 0.000 0.121 386 E C -1.311 175.343 176.600 0.090 0.000 0.753 386 E CA 0.061 56.506 56.400 0.075 0.000 1.358 386 E CB -0.708 29.018 29.700 0.044 0.000 1.965 386 E HN 0.113 nan 8.360 nan 0.000 0.515 387 V N 0.072 120.083 119.914 0.162 0.000 3.001 387 V HA 0.767 5.076 4.120 0.315 0.000 0.314 387 V C -0.086 176.186 176.094 0.296 0.000 1.099 387 V CA -0.666 61.759 62.300 0.209 0.000 0.989 387 V CB 2.118 34.152 31.823 0.352 0.000 1.040 387 V HN 0.138 nan 8.190 nan 0.000 0.434 388 T N 1.392 116.058 114.554 0.187 0.000 2.912 388 T HA 0.628 5.167 4.350 0.315 0.000 0.326 388 T C -0.977 173.785 174.700 0.104 0.000 1.080 388 T CA 0.017 62.267 62.100 0.251 0.000 1.000 388 T CB 0.050 69.051 68.868 0.221 0.000 1.008 388 T HN 0.300 nan 8.240 nan 0.000 0.473 389 F N 2.908 122.941 119.950 0.139 0.000 2.388 389 F HA 0.540 5.259 4.527 0.320 0.000 0.358 389 F C 0.349 176.002 175.800 -0.246 0.000 1.122 389 F CA -1.182 56.804 58.000 -0.022 0.000 1.056 389 F CB 1.609 40.685 39.000 0.127 0.000 1.155 389 F HN 0.404 nan 8.300 nan 0.000 0.461 390 M N 4.069 123.254 119.600 -0.691 0.000 2.359 390 M HA 0.372 5.041 4.480 0.315 0.000 0.322 390 M C -1.011 175.057 176.300 -0.386 0.000 1.166 390 M CA -0.443 54.291 55.300 -0.942 0.000 1.067 390 M CB 1.583 33.139 32.600 -1.740 0.000 1.523 390 M HN 0.765 nan 8.290 nan 0.000 0.467 391 W N 2.738 123.721 121.300 -0.529 0.000 2.703 391 W HA 0.708 5.557 4.660 0.316 0.000 0.359 391 W C -1.789 174.509 176.519 -0.369 0.000 1.168 391 W CA -0.215 56.811 57.345 -0.531 0.000 1.177 391 W CB 1.314 30.379 29.460 -0.659 0.000 1.434 391 W HN 0.589 nan 8.180 nan 0.000 0.618 392 T N 3.008 116.816 114.554 -1.244 0.000 3.041 392 T HA 0.265 4.804 4.350 0.315 0.000 0.321 392 T C -1.709 172.174 174.700 -1.362 0.000 1.184 392 T CA -0.760 60.611 62.100 -1.214 0.000 1.050 392 T CB 1.277 69.841 68.868 -0.507 0.000 1.159 392 T HN 0.481 nan 8.240 nan 0.000 0.469 393 N N 0.652 118.639 118.700 -1.188 0.000 2.284 393 N HA 0.748 5.677 4.740 0.315 0.000 0.300 393 N C -1.482 173.843 175.510 -0.310 0.000 1.047 393 N CA -0.615 52.041 53.050 -0.657 0.000 0.821 393 N CB 0.953 39.077 38.487 -0.604 0.000 1.337 393 N HN 0.875 nan 8.380 nan 0.000 0.482 394 c N 2.022 120.489 118.600 -0.222 0.000 3.178 394 c HA 0.515 5.274 4.570 0.315 0.000 0.428 394 c C 0.167 174.189 174.090 -0.115 0.000 0.967 394 c CA -1.032 55.217 56.329 -0.132 0.000 1.205 394 c CB 0.693 43.129 42.510 -0.124 0.000 1.584 394 c HN 1.117 nan 8.230 nan 0.000 0.591 395 R N 1.415 121.866 120.500 -0.082 0.000 3.936 395 R HA -0.008 4.521 4.340 0.315 0.000 0.366 395 R C 1.120 177.392 176.300 -0.047 0.000 1.158 395 R CA 2.613 58.682 56.100 -0.051 0.000 0.969 395 R CB -1.585 28.691 30.300 -0.040 0.000 1.504 395 R HN 3.029 nan 8.270 nan 0.000 0.538 396 G N -1.693 107.046 108.800 -0.101 0.000 2.527 396 G HA2 -0.328 3.821 3.960 0.315 0.000 0.218 396 G HA3 -0.328 3.821 3.960 0.315 0.000 0.218 396 G C -0.179 174.658 174.900 -0.106 0.000 1.177 396 G CA 0.155 45.209 45.100 -0.077 0.000 0.695 396 G HN 0.465 nan 8.290 nan 0.000 0.517 397 E N 0.610 120.793 120.200 -0.029 0.000 2.324 397 E HA 0.382 4.921 4.350 0.315 0.000 0.271 397 E C -0.645 176.008 176.600 0.088 0.000 1.028 397 E CA -0.403 56.055 56.400 0.096 0.000 0.890 397 E CB 0.265 30.019 29.700 0.091 0.000 1.004 397 E HN 0.252 nan 8.360 nan 0.000 0.431 398 F N 4.053 124.160 119.950 0.261 0.000 2.605 398 F HA 0.142 4.858 4.527 0.315 0.000 0.352 398 F C 0.029 176.075 175.800 0.410 0.000 1.236 398 F CA -0.400 57.865 58.000 0.442 0.000 1.267 398 F CB -0.344 38.765 39.000 0.182 0.000 1.632 398 F HN 0.194 nan 8.300 nan 0.000 0.639 399 L N 1.843 123.329 121.223 0.438 0.000 2.331 399 L HA 0.277 4.806 4.340 0.315 0.000 0.278 399 L C -0.451 176.574 176.870 0.259 0.000 1.106 399 L CA -0.455 54.533 54.840 0.248 0.000 0.824 399 L CB 0.047 42.127 42.059 0.035 0.000 1.142 399 L HN 0.271 nan 8.230 nan 0.000 0.443 400 Y N 1.355 121.756 120.300 0.168 0.000 2.387 400 Y HA 0.511 5.250 4.550 0.314 0.000 0.330 400 Y C -0.041 175.889 175.900 0.050 0.000 1.133 400 Y CA -0.289 57.916 58.100 0.175 0.000 1.152 400 Y CB 1.813 40.387 38.460 0.190 0.000 1.215 400 Y HN 0.566 nan 8.280 nan 0.000 0.466 401 c N 2.863 121.557 118.600 0.156 0.000 2.431 401 c HA 0.299 5.058 4.570 0.315 0.000 0.321 401 c C 0.186 174.084 174.090 -0.320 0.000 1.202 401 c CA -1.676 54.595 56.329 -0.096 0.000 1.398 401 c CB 1.148 43.513 42.510 -0.241 0.000 2.047 401 c HN 0.773 nan 8.230 nan 0.000 0.465 402 K N 2.210 122.350 120.400 -0.433 0.000 3.192 402 K HA 0.177 4.686 4.320 0.315 0.000 0.269 402 K C 0.133 176.428 176.600 -0.509 0.000 1.270 402 K CA 0.012 55.822 56.287 -0.794 0.000 1.249 402 K CB 0.025 32.265 32.500 -0.432 0.000 1.528 402 K HN 0.689 nan 8.250 nan 0.000 0.360 403 M N 1.488 120.794 119.600 -0.490 0.000 2.251 403 M HA -0.019 4.650 4.480 0.315 0.000 0.346 403 M C 0.410 176.588 176.300 -0.203 0.000 1.499 403 M CA 0.567 55.679 55.300 -0.314 0.000 1.128 403 M CB 0.236 32.535 32.600 -0.502 0.000 1.809 403 M HN 0.301 nan 8.290 nan 0.000 0.464 404 N N 2.240 120.872 118.700 -0.114 0.000 2.631 404 N HA 0.062 4.991 4.740 0.315 0.000 0.255 404 N C 0.839 176.268 175.510 -0.135 0.000 1.037 404 N CA 0.573 53.525 53.050 -0.162 0.000 0.919 404 N CB -0.103 38.195 38.487 -0.315 0.000 1.708 404 N HN 0.719 nan 8.380 nan 0.000 0.530 405 W N 1.685 122.939 121.300 -0.076 0.000 2.342 405 W HA -0.049 4.820 4.660 0.349 0.000 0.297 405 W C 2.055 178.431 176.519 -0.239 0.000 1.213 405 W CA 0.573 57.829 57.345 -0.148 0.000 1.251 405 W CB -0.596 28.816 29.460 -0.080 0.000 1.136 405 W HN 0.040 nan 8.180 nan 0.000 0.526 406 F N 0.127 120.070 119.950 -0.011 0.000 2.202 406 F HA -0.152 4.572 4.527 0.328 0.000 0.301 406 F C 1.242 177.017 175.800 -0.042 0.000 1.082 406 F CA 1.399 59.387 58.000 -0.019 0.000 1.313 406 F CB -0.093 38.857 39.000 -0.084 0.000 1.024 406 F HN -0.286 nan 8.300 nan 0.000 0.495 407 L N 0.485 121.778 121.223 0.117 0.000 3.094 407 L HA 0.140 4.669 4.340 0.315 0.000 0.254 407 L C 1.343 178.082 176.870 -0.219 0.000 1.298 407 L CA -0.068 54.838 54.840 0.110 0.000 1.050 407 L CB -0.453 41.807 42.059 0.335 0.000 1.420 407 L HN 0.132 nan 8.230 nan 0.000 0.548 408 N N 0.539 118.836 118.700 -0.671 0.000 2.463 408 N HA -0.089 4.840 4.740 0.315 0.000 0.181 408 N C -0.038 175.283 175.510 -0.315 0.000 1.078 408 N CA -0.082 52.660 53.050 -0.512 0.000 0.902 408 N CB 0.225 38.378 38.487 -0.557 0.000 0.970 408 N HN 0.305 nan 8.380 nan 0.000 0.451 409 W N 2.423 123.784 121.300 0.101 0.000 2.381 409 W HA 0.236 5.054 4.660 0.264 0.000 0.321 409 W C 0.496 177.049 176.519 0.056 0.000 1.407 409 W CA -0.994 56.395 57.345 0.073 0.000 1.274 409 W CB 0.082 29.585 29.460 0.071 0.000 1.310 409 W HN -0.250 nan 8.180 nan 0.000 0.551 410 V N 0.635 120.697 119.914 0.245 0.000 2.483 410 V HA 0.641 4.950 4.120 0.315 0.000 0.295 410 V C -0.383 175.789 176.094 0.130 0.000 1.035 410 V CA -1.269 61.121 62.300 0.150 0.000 0.896 410 V CB 1.643 33.525 31.823 0.098 0.000 0.986 410 V HN 0.604 nan 8.190 nan 0.000 0.447 411 E N 2.511 122.764 120.200 0.087 0.000 2.275 411 E HA 0.662 5.201 4.350 0.315 0.000 0.270 411 E C -1.650 174.966 176.600 0.027 0.000 0.882 411 E CA -0.475 55.956 56.400 0.050 0.000 0.758 411 E CB 2.338 32.059 29.700 0.036 0.000 1.195 411 E HN 0.976 nan 8.360 nan 0.000 0.419 412 D N 0.055 120.461 120.400 0.011 0.000 2.559 412 D HA 0.285 5.114 4.640 0.315 0.000 0.250 412 D C 0.479 176.771 176.300 -0.014 0.000 1.135 412 D CA -0.810 53.192 54.000 0.003 0.000 0.955 412 D CB 1.476 42.283 40.800 0.011 0.000 1.442 412 D HN 0.223 nan 8.370 nan 0.000 0.471 413 R N -0.129 120.363 120.500 -0.014 0.000 2.064 413 R HA -0.010 4.519 4.340 0.315 0.000 0.228 413 R C -0.592 175.692 176.300 -0.026 0.000 1.144 413 R CA 1.304 57.389 56.100 -0.025 0.000 0.932 413 R CB 0.052 30.339 30.300 -0.020 0.000 0.833 413 R HN 0.439 nan 8.270 nan 0.000 0.429 414 D N -0.121 120.270 120.400 -0.015 0.000 2.469 414 D HA 0.273 5.102 4.640 0.315 0.000 0.251 414 D C -1.229 175.066 176.300 -0.009 0.000 1.173 414 D CA -0.386 53.605 54.000 -0.015 0.000 0.882 414 D CB 2.356 43.149 40.800 -0.012 0.000 1.129 414 D HN -0.063 nan 8.370 nan 0.000 0.549 415 V N 1.025 120.932 119.914 -0.011 0.000 3.302 415 V HA 0.803 5.112 4.120 0.315 0.000 0.304 415 V C 0.170 176.261 176.094 -0.005 0.000 1.209 415 V CA -0.695 61.602 62.300 -0.005 0.000 1.032 415 V CB 2.094 33.915 31.823 -0.004 0.000 1.219 415 V HN 0.699 nan 8.190 nan 0.000 0.469 416 T N -1.749 112.804 114.554 -0.001 0.000 2.942 416 T HA 0.453 4.992 4.350 0.315 0.000 0.327 416 T C -0.519 174.183 174.700 0.003 0.000 1.360 416 T CA -0.597 61.502 62.100 -0.001 0.000 1.055 416 T CB 1.466 70.334 68.868 0.000 0.000 1.261 416 T HN 0.612 nan 8.240 nan 0.000 0.485 417 N N -0.459 118.242 118.700 0.001 0.000 2.167 417 N HA 0.038 4.967 4.740 0.315 0.000 0.234 417 N C 1.377 176.887 175.510 0.001 0.000 1.312 417 N CA -0.134 52.919 53.050 0.004 0.000 0.861 417 N CB 0.773 39.264 38.487 0.006 0.000 1.217 417 N HN 0.644 nan 8.380 nan 0.000 0.504 418 Q N 1.806 121.605 119.800 -0.000 0.000 1.942 418 Q HA 0.005 4.533 4.340 0.315 0.000 0.203 418 Q C 1.588 177.588 176.000 -0.000 0.000 0.987 418 Q CA 1.796 57.598 55.803 -0.001 0.000 0.844 418 Q CB 0.055 28.792 28.738 -0.001 0.000 0.911 418 Q HN 0.137 nan 8.270 nan 0.000 0.423 419 R N 0.090 120.591 120.500 0.002 0.000 2.240 419 R HA 0.178 4.707 4.340 0.315 0.000 0.203 419 R C -1.159 175.144 176.300 0.004 0.000 1.011 419 R CA -0.158 55.944 56.100 0.003 0.000 1.007 419 R CB -0.954 29.348 30.300 0.004 0.000 0.911 419 R HN 0.378 nan 8.270 nan 0.000 0.468 420 P HA -0.094 nan 4.420 nan 0.000 0.273 420 P C -0.481 176.823 177.300 0.006 0.000 1.252 420 P CA 0.120 63.225 63.100 0.009 0.000 0.809 420 P CB 0.466 32.173 31.700 0.013 0.000 1.017 421 K N 0.958 121.364 120.400 0.009 0.000 2.118 421 K HA 0.247 4.756 4.320 0.315 0.000 0.267 421 K C -0.393 176.203 176.600 -0.007 0.000 0.991 421 K CA -0.385 55.904 56.287 0.004 0.000 0.916 421 K CB 0.726 33.234 32.500 0.013 0.000 1.041 421 K HN 0.479 nan 8.250 nan 0.000 0.455 422 E N 4.100 124.283 120.200 -0.028 0.000 2.263 422 E HA 0.302 4.841 4.350 0.315 0.000 0.268 422 E C -1.458 175.084 176.600 -0.096 0.000 0.884 422 E CA -0.713 55.643 56.400 -0.074 0.000 0.766 422 E CB 1.289 30.930 29.700 -0.098 0.000 1.196 422 E HN 0.555 nan 8.360 nan 0.000 0.416 423 R N 2.292 122.719 120.500 -0.122 0.000 2.808 423 R HA 0.399 4.928 4.340 0.315 0.000 0.272 423 R C -0.763 175.426 176.300 -0.185 0.000 0.995 423 R CA -1.043 54.993 56.100 -0.107 0.000 0.917 423 R CB 1.297 31.587 30.300 -0.015 0.000 1.217 423 R HN 0.482 nan 8.270 nan 0.000 0.471 424 H N 2.333 121.387 119.070 -0.027 0.000 2.788 424 H HA 0.266 4.821 4.556 -0.002 0.000 0.254 424 H C -0.351 174.910 175.328 -0.112 0.000 1.541 424 H CA -0.216 55.801 56.048 -0.051 0.000 1.295 424 H CB 0.186 29.925 29.762 -0.039 0.000 1.592 424 H HN 0.071 nan 8.280 nan 0.000 0.545 425 R N 1.991 122.471 120.500 -0.032 0.000 2.598 425 R HA 0.553 5.082 4.340 0.315 0.000 0.279 425 R C 0.575 176.745 176.300 -0.216 0.000 0.984 425 R CA -0.559 55.391 56.100 -0.249 0.000 0.999 425 R CB 1.982 32.034 30.300 -0.413 0.000 1.114 425 R HN 0.567 nan 8.270 nan 0.000 0.493 426 R N 0.669 120.959 120.500 -0.350 0.000 2.947 426 R HA 0.521 5.050 4.340 0.315 0.000 0.253 426 R C -0.436 175.615 176.300 -0.416 0.000 1.208 426 R CA -1.018 54.902 56.100 -0.299 0.000 1.012 426 R CB 1.528 31.684 30.300 -0.239 0.000 1.267 426 R HN 0.516 nan 8.270 nan 0.000 0.473 427 N N -0.325 118.068 118.700 -0.512 0.000 2.277 427 N HA 0.453 5.382 4.740 0.315 0.000 0.286 427 N C -1.596 173.468 175.510 -0.742 0.000 1.140 427 N CA -0.275 52.514 53.050 -0.435 0.000 0.799 427 N CB 2.362 40.742 38.487 -0.179 0.000 1.596 427 N HN 0.385 nan 8.380 nan 0.000 0.473 428 Y N -1.104 119.247 120.300 0.085 0.000 3.008 428 Y HA 0.520 5.267 4.550 0.329 0.000 0.306 428 Y C -0.697 175.313 175.900 0.183 0.000 1.643 428 Y CA -0.806 57.330 58.100 0.060 0.000 1.087 428 Y CB 0.807 39.181 38.460 -0.143 0.000 1.760 428 Y HN 0.074 nan 8.280 nan 0.000 0.438 429 V N 1.076 121.174 119.914 0.307 0.000 2.569 429 V HA 0.415 4.724 4.120 0.315 0.000 0.301 429 V C -2.771 173.440 176.094 0.194 0.000 1.044 429 V CA -1.838 60.576 62.300 0.190 0.000 0.874 429 V CB 1.949 33.801 31.823 0.049 0.000 1.002 429 V HN 0.515 nan 8.190 nan 0.000 0.424 430 P HA 0.250 nan 4.420 nan 0.000 0.219 430 P C -0.197 176.993 177.300 -0.184 0.000 1.832 430 P CA -0.227 62.951 63.100 0.129 0.000 1.014 430 P CB -0.000 31.838 31.700 0.230 0.000 1.939 431 c N 2.240 120.565 118.600 -0.459 0.000 2.527 431 c HA 0.318 5.077 4.570 0.315 0.000 0.396 431 c C 0.709 174.551 174.090 -0.414 0.000 1.289 431 c CA -0.167 55.959 56.329 -0.338 0.000 2.047 431 c CB -0.795 41.520 42.510 -0.324 0.000 2.568 431 c HN 0.504 nan 8.230 nan 0.000 0.573 432 H N 2.832 121.781 119.070 -0.201 0.000 2.800 432 H HA 0.322 5.066 4.556 0.314 0.000 0.322 432 H C -0.148 175.177 175.328 -0.005 0.000 0.979 432 H CA -0.293 55.659 56.048 -0.161 0.000 1.277 432 H CB 1.103 30.798 29.762 -0.112 0.000 1.484 432 H HN 0.636 nan 8.280 nan 0.000 0.512 433 I N 3.542 124.086 120.570 -0.042 0.000 2.906 433 I HA -0.132 4.227 4.170 0.315 0.000 0.302 433 I C 0.531 176.732 176.117 0.139 0.000 1.220 433 I CA 0.720 62.075 61.300 0.091 0.000 1.441 433 I CB 0.106 38.125 38.000 0.032 0.000 1.336 433 I HN 0.299 nan 8.210 nan 0.000 0.565 434 R N 5.396 126.032 120.500 0.228 0.000 2.629 434 R HA 0.189 4.718 4.340 0.315 0.000 0.277 434 R C 0.410 176.768 176.300 0.098 0.000 1.637 434 R CA -0.598 55.535 56.100 0.055 0.000 1.663 434 R CB 0.956 31.088 30.300 -0.280 0.000 1.228 434 R HN 0.626 nan 8.270 nan 0.000 0.632 435 Q N 0.485 120.343 119.800 0.098 0.000 2.077 435 Q HA -0.071 4.458 4.340 0.315 0.000 0.206 435 Q C 0.414 176.390 176.000 -0.041 0.000 0.989 435 Q CA 1.421 57.271 55.803 0.079 0.000 0.853 435 Q CB -0.163 28.619 28.738 0.073 0.000 0.907 435 Q HN 0.413 nan 8.270 nan 0.000 0.418 436 I N 1.155 121.679 120.570 -0.076 0.000 2.406 436 I HA 0.001 4.360 4.170 0.315 0.000 0.293 436 I C -0.286 175.717 176.117 -0.190 0.000 1.101 436 I CA 0.365 61.578 61.300 -0.144 0.000 1.334 436 I CB 0.250 38.178 38.000 -0.120 0.000 1.421 436 I HN 0.084 nan 8.210 nan 0.000 0.513 437 I N 7.467 127.902 120.570 -0.226 0.000 2.243 437 I HA 0.090 4.449 4.170 0.315 0.000 0.297 437 I C 0.326 176.274 176.117 -0.282 0.000 1.161 437 I CA -0.201 60.960 61.300 -0.232 0.000 1.298 437 I CB -0.639 37.287 38.000 -0.124 0.000 1.475 437 I HN 0.514 nan 8.210 nan 0.000 0.561 438 N N 4.748 123.210 118.700 -0.396 0.000 2.412 438 N HA 0.042 4.971 4.740 0.315 0.000 0.258 438 N C -0.064 175.291 175.510 -0.258 0.000 1.236 438 N CA 0.495 53.342 53.050 -0.339 0.000 0.882 438 N CB 0.785 39.034 38.487 -0.397 0.000 1.066 438 N HN 0.415 nan 8.380 nan 0.000 0.465 439 T N 1.562 116.022 114.554 -0.157 0.000 2.867 439 T HA 0.229 4.768 4.350 0.315 0.000 0.282 439 T C 1.234 175.928 174.700 -0.011 0.000 1.000 439 T CA -0.779 61.278 62.100 -0.072 0.000 1.042 439 T CB 0.922 69.665 68.868 -0.209 0.000 0.973 439 T HN 0.668 nan 8.240 nan 0.000 0.465 440 W N 2.595 123.868 121.300 -0.045 0.000 2.424 440 W HA -0.071 4.779 4.660 0.317 0.000 0.323 440 W C 1.968 178.508 176.519 0.035 0.000 1.175 440 W CA 1.314 58.622 57.345 -0.062 0.000 1.312 440 W CB -1.038 28.377 29.460 -0.075 0.000 1.186 440 W HN 0.927 nan 8.180 nan 0.000 0.463 441 H N 0.518 119.305 119.070 -0.472 0.000 2.568 441 H HA 0.219 4.965 4.556 0.316 0.000 0.281 441 H C -0.111 175.046 175.328 -0.286 0.000 1.028 441 H CA 0.867 56.726 56.048 -0.315 0.000 1.199 441 H CB -0.365 29.157 29.762 -0.400 0.000 1.352 441 H HN 0.213 nan 8.280 nan 0.000 0.605 442 K N 0.571 120.930 120.400 -0.069 0.000 2.609 442 K HA 0.137 4.646 4.320 0.315 0.000 0.261 442 K C -1.365 175.191 176.600 -0.074 0.000 0.945 442 K CA -0.483 55.759 56.287 -0.075 0.000 0.898 442 K CB 1.907 34.322 32.500 -0.142 0.000 1.349 442 K HN -0.026 nan 8.250 nan 0.000 0.420 443 V N 3.879 123.767 119.914 -0.043 0.000 2.220 443 V HA 0.237 4.546 4.120 0.315 0.000 0.236 443 V C 0.814 176.857 176.094 -0.085 0.000 1.314 443 V CA 0.857 63.116 62.300 -0.069 0.000 1.349 443 V CB -0.797 30.995 31.823 -0.052 0.000 1.428 443 V HN 0.771 nan 8.190 nan 0.000 0.495 444 G N 3.222 111.951 108.800 -0.119 0.000 3.251 444 G HA2 0.781 4.930 3.960 0.315 0.000 0.248 444 G HA3 0.781 4.930 3.960 0.315 0.000 0.248 444 G C -0.983 173.810 174.900 -0.179 0.000 1.320 444 G CA -0.853 44.165 45.100 -0.137 0.000 0.982 444 G HN 0.435 nan 8.290 nan 0.000 0.575 445 K N -0.332 119.939 120.400 -0.216 0.000 2.527 445 K HA 0.449 4.958 4.320 0.315 0.000 0.260 445 K C -1.139 175.237 176.600 -0.373 0.000 0.937 445 K CA -0.818 55.314 56.287 -0.259 0.000 0.826 445 K CB 2.371 34.738 32.500 -0.221 0.000 1.359 445 K HN 0.520 nan 8.250 nan 0.000 0.434 446 N N 0.031 118.493 118.700 -0.397 0.000 3.229 446 N HA 0.639 5.568 4.740 0.315 0.000 0.315 446 N C -1.605 173.619 175.510 -0.477 0.000 1.520 446 N CA -0.647 52.063 53.050 -0.567 0.000 0.769 446 N CB 1.866 39.954 38.487 -0.665 0.000 1.766 446 N HN 0.237 nan 8.380 nan 0.000 0.618 447 V N -0.765 118.766 119.914 -0.639 0.000 3.300 447 V HA 0.555 4.864 4.120 0.315 0.000 0.289 447 V C -1.991 173.618 176.094 -0.808 0.000 1.533 447 V CA -0.426 61.567 62.300 -0.512 0.000 1.059 447 V CB 2.204 33.829 31.823 -0.331 0.000 1.161 447 V HN 0.758 nan 8.190 nan 0.000 0.462 448 Y N 1.284 121.483 120.300 -0.167 0.000 2.840 448 Y HA 0.648 5.386 4.550 0.314 0.000 0.324 448 Y C -0.705 175.209 175.900 0.024 0.000 1.378 448 Y CA -1.112 56.925 58.100 -0.105 0.000 1.077 448 Y CB 2.232 40.533 38.460 -0.263 0.000 1.361 448 Y HN 0.434 nan 8.280 nan 0.000 0.459 449 L N 3.500 124.944 121.223 0.367 0.000 2.495 449 L HA 0.402 4.931 4.340 0.315 0.000 0.248 449 L C -2.721 174.265 176.870 0.194 0.000 1.229 449 L CA -1.399 53.574 54.840 0.222 0.000 0.942 449 L CB 0.491 42.659 42.059 0.181 0.000 1.242 449 L HN 0.272 nan 8.230 nan 0.000 0.484 450 P HA 0.587 nan 4.420 nan 0.000 0.293 450 P C -2.420 174.952 177.300 0.121 0.000 1.291 450 P CA -1.190 62.017 63.100 0.179 0.000 0.867 450 P CB 0.850 32.685 31.700 0.224 0.000 1.074 451 P HA 0.418 nan 4.420 nan 0.000 0.293 451 P C -0.443 176.895 177.300 0.064 0.000 1.298 451 P CA -0.300 62.845 63.100 0.074 0.000 0.757 451 P CB 1.158 32.899 31.700 0.067 0.000 1.262 452 R N -1.845 118.684 120.500 0.050 0.000 2.728 452 R HA 0.245 4.774 4.340 0.315 0.000 0.274 452 R C -1.048 175.270 176.300 0.029 0.000 1.030 452 R CA -0.512 55.611 56.100 0.038 0.000 0.876 452 R CB 1.326 31.651 30.300 0.042 0.000 1.259 452 R HN 0.449 nan 8.270 nan 0.000 0.468 453 E N 0.584 120.796 120.200 0.020 0.000 3.582 453 E HA 0.185 4.724 4.350 0.315 0.000 0.217 453 E C 0.540 177.148 176.600 0.013 0.000 1.092 453 E CA 0.270 56.679 56.400 0.015 0.000 1.365 453 E CB 1.044 30.748 29.700 0.007 0.000 1.278 453 E HN 0.935 nan 8.360 nan 0.000 0.439 454 G N 2.357 111.168 108.800 0.019 0.000 2.740 454 G HA2 -0.404 3.745 3.960 0.315 0.000 0.365 454 G HA3 -0.404 3.745 3.960 0.315 0.000 0.365 454 G C 0.608 175.518 174.900 0.017 0.000 1.135 454 G CA 0.795 45.906 45.100 0.019 0.000 0.948 454 G HN 0.520 nan 8.290 nan 0.000 0.629 455 D N 1.859 122.266 120.400 0.012 0.000 2.671 455 D HA 0.307 5.136 4.640 0.315 0.000 0.228 455 D C 0.752 177.053 176.300 0.002 0.000 1.102 455 D CA -0.127 53.879 54.000 0.010 0.000 1.044 455 D CB -0.665 40.139 40.800 0.007 0.000 1.113 455 D HN 0.531 nan 8.370 nan 0.000 0.480 456 L N 1.617 122.843 121.223 0.004 0.000 2.349 456 L HA 0.439 4.968 4.340 0.315 0.000 0.275 456 L C -0.016 176.849 176.870 -0.007 0.000 1.115 456 L CA -0.184 54.652 54.840 -0.007 0.000 0.820 456 L CB 1.534 43.589 42.059 -0.008 0.000 1.135 456 L HN 0.064 nan 8.230 nan 0.000 0.445 457 T N 2.270 116.809 114.554 -0.024 0.000 3.064 457 T HA 0.302 4.841 4.350 0.315 0.000 0.367 457 T C -0.076 174.592 174.700 -0.053 0.000 1.202 457 T CA -0.514 61.569 62.100 -0.028 0.000 1.133 457 T CB -0.184 68.652 68.868 -0.052 0.000 1.074 457 T HN 0.794 nan 8.240 nan 0.000 0.519 458 c N 4.635 123.206 118.600 -0.048 0.000 2.523 458 c HA 0.351 5.110 4.570 0.315 0.000 0.406 458 c C 0.851 174.873 174.090 -0.114 0.000 1.449 458 c CA 0.306 56.584 56.329 -0.085 0.000 1.588 458 c CB -1.565 40.889 42.510 -0.095 0.000 2.514 458 c HN 0.955 nan 8.230 nan 0.000 0.606 459 N N 1.758 120.369 118.700 -0.149 0.000 2.292 459 N HA 0.658 5.587 4.740 0.315 0.000 0.303 459 N C -1.377 173.958 175.510 -0.291 0.000 1.140 459 N CA -0.238 52.697 53.050 -0.191 0.000 0.788 459 N CB 1.904 40.294 38.487 -0.161 0.000 1.361 459 N HN 0.658 nan 8.380 nan 0.000 0.489 460 S N -0.369 115.102 115.700 -0.381 0.000 2.543 460 S HA 0.314 4.973 4.470 0.315 0.000 0.271 460 S C -0.986 173.287 174.600 -0.545 0.000 1.148 460 S CA -0.779 56.998 58.200 -0.705 0.000 0.914 460 S CB 1.328 63.773 63.200 -1.258 0.000 1.096 460 S HN 0.623 nan 8.310 nan 0.000 0.471 461 T N 1.540 115.783 114.554 -0.519 0.000 2.904 461 T HA 0.692 5.231 4.350 0.315 0.000 0.290 461 T C -0.062 174.587 174.700 -0.084 0.000 1.018 461 T CA -0.328 61.648 62.100 -0.206 0.000 1.075 461 T CB 0.159 68.986 68.868 -0.069 0.000 0.986 461 T HN 0.491 nan 8.240 nan 0.000 0.523 462 V N 2.394 122.369 119.914 0.101 0.000 3.158 462 V HA 0.901 5.210 4.120 0.315 0.000 0.315 462 V C 0.716 176.976 176.094 0.277 0.000 1.148 462 V CA -0.527 61.934 62.300 0.268 0.000 1.042 462 V CB 1.218 33.170 31.823 0.217 0.000 1.101 462 V HN 1.093 nan 8.190 nan 0.000 0.448 463 T N -0.870 113.885 114.554 0.335 0.000 4.065 463 T HA -0.098 4.440 4.350 0.315 0.000 0.219 463 T C 0.593 175.490 174.700 0.328 0.000 0.826 463 T CA 0.295 62.566 62.100 0.285 0.000 1.418 463 T CB -1.039 67.969 68.868 0.234 0.000 0.662 463 T HN 0.738 nan 8.240 nan 0.000 0.319 464 S N 2.964 118.851 115.700 0.311 0.000 3.911 464 S HA 0.326 4.985 4.470 0.315 0.000 0.188 464 S C 0.194 174.983 174.600 0.315 0.000 1.147 464 S CA -0.072 58.283 58.200 0.257 0.000 0.961 464 S CB -0.892 62.407 63.200 0.165 0.000 1.582 464 S HN 0.449 nan 8.310 nan 0.000 0.458 465 L N 4.901 126.360 121.223 0.394 0.000 2.455 465 L HA 0.351 4.880 4.340 0.315 0.000 0.272 465 L C 0.032 177.043 176.870 0.235 0.000 1.174 465 L CA -0.248 54.883 54.840 0.486 0.000 0.869 465 L CB 0.248 42.610 42.059 0.506 0.000 1.130 465 L HN 0.448 nan 8.230 nan 0.000 0.474 466 I N 3.809 124.453 120.570 0.124 0.000 3.067 466 I HA 0.957 5.316 4.170 0.315 0.000 0.312 466 I C -0.956 175.118 176.117 -0.072 0.000 1.073 466 I CA -0.490 60.819 61.300 0.016 0.000 1.016 466 I CB 1.713 39.702 38.000 -0.017 0.000 1.227 466 I HN 0.770 nan 8.210 nan 0.000 0.456 467 A N 2.935 125.710 122.820 -0.074 0.000 2.586 467 A HA 0.500 5.009 4.320 0.315 0.000 0.291 467 A C -1.633 175.896 177.584 -0.092 0.000 1.062 467 A CA -0.668 51.303 52.037 -0.110 0.000 0.666 467 A CB 1.165 20.101 19.000 -0.106 0.000 1.281 467 A HN 0.828 nan 8.150 nan 0.000 0.421 468 N N 1.613 120.261 118.700 -0.087 0.000 2.841 468 N HA 0.272 5.201 4.740 0.315 0.000 0.257 468 N C -1.091 174.376 175.510 -0.071 0.000 1.396 468 N CA -0.171 52.837 53.050 -0.070 0.000 0.823 468 N CB 0.176 38.645 38.487 -0.030 0.000 1.162 468 N HN 0.622 nan 8.380 nan 0.000 0.503 469 I N 1.503 122.000 120.570 -0.122 0.000 2.598 469 I HA -0.020 4.339 4.170 0.315 0.000 0.284 469 I C 0.060 176.150 176.117 -0.045 0.000 1.140 469 I CA 0.471 61.703 61.300 -0.113 0.000 1.420 469 I CB 0.478 38.351 38.000 -0.212 0.000 1.387 469 I HN 0.171 nan 8.210 nan 0.000 0.553 470 D N 8.112 128.531 120.400 0.032 0.000 2.472 470 D HA 0.089 4.918 4.640 0.315 0.000 0.234 470 D C -0.073 176.346 176.300 0.198 0.000 1.088 470 D CA -0.235 53.828 54.000 0.105 0.000 0.882 470 D CB 1.080 41.930 40.800 0.085 0.000 1.037 470 D HN 0.640 nan 8.370 nan 0.000 0.520 471 W N 3.100 124.388 121.300 -0.019 0.000 2.764 471 W HA 0.174 5.023 4.660 0.314 0.000 0.427 471 W C -0.735 175.791 176.519 0.011 0.000 0.896 471 W CA -0.870 56.468 57.345 -0.012 0.000 2.307 471 W CB -1.083 28.356 29.460 -0.036 0.000 1.192 471 W HN -0.172 nan 8.180 nan 0.000 0.731 472 T N 2.453 117.076 114.554 0.114 0.000 2.940 472 T HA -0.095 4.444 4.350 0.315 0.000 0.309 472 T C 0.230 174.884 174.700 -0.078 0.000 1.056 472 T CA 0.263 62.372 62.100 0.014 0.000 1.137 472 T CB 0.843 69.754 68.868 0.071 0.000 0.976 472 T HN 0.070 nan 8.240 nan 0.000 0.547 473 D N 1.365 121.692 120.400 -0.122 0.000 2.730 473 D HA 0.190 5.019 4.640 0.315 0.000 0.225 473 D C 0.901 177.149 176.300 -0.087 0.000 1.107 473 D CA 2.177 56.091 54.000 -0.144 0.000 0.837 473 D CB 0.080 40.819 40.800 -0.101 0.000 1.171 473 D HN 0.867 nan 8.370 nan 0.000 0.498 474 G N 3.651 112.391 108.800 -0.100 0.000 2.253 474 G HA2 -0.191 3.958 3.960 0.315 0.000 0.190 474 G HA3 -0.191 3.958 3.960 0.315 0.000 0.190 474 G C -0.533 174.337 174.900 -0.050 0.000 1.274 474 G CA -0.444 44.623 45.100 -0.056 0.000 1.275 474 G HN 0.505 nan 8.290 nan 0.000 0.518 475 N N 2.161 120.849 118.700 -0.020 0.000 3.025 475 N HA 0.404 5.333 4.740 0.315 0.000 0.315 475 N C -0.594 174.926 175.510 0.017 0.000 1.511 475 N CA 0.086 53.135 53.050 -0.003 0.000 1.097 475 N CB 1.001 39.492 38.487 0.007 0.000 1.395 475 N HN 0.541 nan 8.380 nan 0.000 0.511 476 Q N -0.263 119.548 119.800 0.019 0.000 2.327 476 Q HA 0.475 5.004 4.340 0.315 0.000 0.270 476 Q C -0.700 175.372 176.000 0.119 0.000 1.022 476 Q CA -0.426 55.412 55.803 0.059 0.000 0.773 476 Q CB 1.850 30.622 28.738 0.057 0.000 1.251 476 Q HN 0.013 nan 8.270 nan 0.000 0.457 477 T N 1.674 116.300 114.554 0.120 0.000 3.418 477 T HA 0.178 4.717 4.350 0.315 0.000 0.315 477 T C -0.706 174.044 174.700 0.084 0.000 1.447 477 T CA -0.488 61.702 62.100 0.148 0.000 1.641 477 T CB -0.029 68.922 68.868 0.139 0.000 0.904 477 T HN 0.393 nan 8.240 nan 0.000 0.640 478 N N 3.530 122.279 118.700 0.081 0.000 2.500 478 N HA 0.296 5.225 4.740 0.315 0.000 0.236 478 N C -0.083 175.440 175.510 0.022 0.000 1.022 478 N CA -0.238 52.845 53.050 0.054 0.000 0.935 478 N CB 0.571 39.097 38.487 0.064 0.000 1.147 478 N HN 0.503 nan 8.380 nan 0.000 0.512 479 I N 2.034 122.611 120.570 0.011 0.000 2.779 479 I HA 0.012 4.371 4.170 0.315 0.000 0.285 479 I C 1.114 177.221 176.117 -0.016 0.000 1.134 479 I CA 0.277 61.567 61.300 -0.017 0.000 1.398 479 I CB 1.011 39.008 38.000 -0.005 0.000 1.404 479 I HN 0.486 nan 8.210 nan 0.000 0.587 480 T N 3.421 117.940 114.554 -0.057 0.000 2.442 480 T HA 0.480 5.019 4.350 0.315 0.000 0.196 480 T C -0.032 174.552 174.700 -0.194 0.000 0.744 480 T CA -0.598 61.464 62.100 -0.064 0.000 1.320 480 T CB 0.912 69.769 68.868 -0.018 0.000 1.899 480 T HN 0.506 nan 8.240 nan 0.000 0.464 481 M N 1.132 120.605 119.600 -0.211 0.000 5.884 481 M HA 0.148 4.817 4.480 0.315 0.000 0.696 481 M C -0.771 175.379 176.300 -0.250 0.000 2.464 481 M CA -0.184 54.852 55.300 -0.441 0.000 0.210 481 M CB -0.289 31.726 32.600 -0.975 0.000 1.441 481 M HN 0.500 nan 8.290 nan 0.000 0.739 482 S N 0.393 116.057 115.700 -0.059 0.000 2.512 482 S HA 0.906 5.565 4.470 0.315 0.000 0.291 482 S C -0.067 174.590 174.600 0.095 0.000 1.151 482 S CA 0.115 58.350 58.200 0.058 0.000 1.120 482 S CB 0.803 64.219 63.200 0.359 0.000 1.029 482 S HN 0.665 nan 8.310 nan 0.000 0.485 483 A N 3.106 125.941 122.820 0.025 0.000 2.414 483 A HA 0.771 5.279 4.320 0.315 0.000 0.286 483 A C -0.598 177.023 177.584 0.061 0.000 1.073 483 A CA -0.771 51.299 52.037 0.056 0.000 0.727 483 A CB 1.156 20.162 19.000 0.010 0.000 1.215 483 A HN 0.648 nan 8.150 nan 0.000 0.430 484 E N 1.154 121.432 120.200 0.130 0.000 2.573 484 E HA 0.545 5.084 4.350 0.315 0.000 0.218 484 E C 1.254 177.942 176.600 0.147 0.000 0.777 484 E CA -0.561 55.934 56.400 0.157 0.000 0.970 484 E CB -0.125 29.723 29.700 0.247 0.000 1.666 484 E HN 0.191 nan 8.360 nan 0.000 0.384 485 V N 0.725 120.748 119.914 0.182 0.000 2.313 485 V HA -0.385 3.923 4.120 0.315 0.000 0.261 485 V C 2.011 178.198 176.094 0.155 0.000 1.096 485 V CA 2.736 65.128 62.300 0.153 0.000 1.090 485 V CB -0.921 31.053 31.823 0.252 0.000 0.683 485 V HN 0.730 nan 8.190 nan 0.000 0.452 486 A N -1.337 121.646 122.820 0.272 0.000 2.019 486 A HA -0.228 4.281 4.320 0.315 0.000 0.219 486 A C 2.108 179.835 177.584 0.238 0.000 1.164 486 A CA 1.912 54.202 52.037 0.422 0.000 0.644 486 A CB -0.401 18.872 19.000 0.455 0.000 0.805 486 A HN 0.601 nan 8.150 nan 0.000 0.449 487 E N -0.823 119.437 120.200 0.100 0.000 2.158 487 E HA -0.041 4.498 4.350 0.315 0.000 0.191 487 E C 1.770 178.351 176.600 -0.031 0.000 0.982 487 E CA 0.522 56.935 56.400 0.022 0.000 0.823 487 E CB -0.206 29.496 29.700 0.003 0.000 0.766 487 E HN 0.478 nan 8.360 nan 0.000 0.468 488 L N 0.014 121.169 121.223 -0.114 0.000 1.997 488 L HA -0.271 4.258 4.340 0.315 0.000 0.216 488 L C 1.629 178.363 176.870 -0.227 0.000 1.074 488 L CA 1.996 56.661 54.840 -0.293 0.000 0.763 488 L CB -0.761 40.946 42.059 -0.586 0.000 0.890 488 L HN 0.305 nan 8.230 nan 0.000 0.434 489 Y N -1.417 118.942 120.300 0.097 0.000 2.397 489 Y HA 0.052 4.792 4.550 0.316 0.000 0.292 489 Y C 2.587 178.524 175.900 0.061 0.000 1.115 489 Y CA 0.483 58.634 58.100 0.084 0.000 1.208 489 Y CB -0.213 38.309 38.460 0.104 0.000 1.046 489 Y HN 0.094 nan 8.280 nan 0.000 0.552 490 R N 0.685 121.296 120.500 0.185 0.000 2.355 490 R HA -0.160 4.369 4.340 0.315 0.000 0.219 490 R C 1.539 177.805 176.300 -0.057 0.000 1.107 490 R CA 0.662 56.789 56.100 0.045 0.000 1.021 490 R CB -0.286 30.015 30.300 0.001 0.000 0.852 490 R HN 0.405 nan 8.270 nan 0.000 0.475 491 L N -0.575 120.641 121.223 -0.011 0.000 2.202 491 L HA -0.046 4.483 4.340 0.315 0.000 0.205 491 L C 1.818 178.671 176.870 -0.028 0.000 1.083 491 L CA 1.266 56.083 54.840 -0.038 0.000 0.790 491 L CB 0.088 42.138 42.059 -0.016 0.000 0.942 491 L HN 0.168 nan 8.230 nan 0.000 0.452 492 E N -0.661 119.558 120.200 0.032 0.000 2.099 492 E HA -0.037 4.502 4.350 0.315 0.000 0.191 492 E C 1.943 178.549 176.600 0.010 0.000 0.962 492 E CA 0.520 56.941 56.400 0.034 0.000 0.826 492 E CB 0.139 29.892 29.700 0.088 0.000 0.788 492 E HN 0.328 nan 8.360 nan 0.000 0.461 493 L N -0.811 120.431 121.223 0.033 0.000 1.890 493 L HA 0.131 4.660 4.340 0.315 0.000 0.219 493 L C 1.980 178.850 176.870 0.001 0.000 1.104 493 L CA 1.458 56.317 54.840 0.032 0.000 0.792 493 L CB -0.560 41.542 42.059 0.073 0.000 0.887 493 L HN 0.299 nan 8.230 nan 0.000 0.432 494 G N -1.843 106.948 108.800 -0.015 0.000 4.073 494 G HA2 0.062 4.211 3.960 0.315 0.000 0.183 494 G HA3 0.062 4.211 3.960 0.315 0.000 0.183 494 G C -1.051 173.799 174.900 -0.082 0.000 0.873 494 G CA 0.022 45.089 45.100 -0.055 0.000 0.937 494 G HN 0.462 nan 8.290 nan 0.000 0.344 495 D N 0.076 120.513 120.400 0.063 0.000 2.937 495 D HA 0.443 5.271 4.640 0.315 0.000 0.215 495 D C -0.632 175.764 176.300 0.160 0.000 1.274 495 D CA -0.691 53.354 54.000 0.076 0.000 0.869 495 D CB 1.448 42.338 40.800 0.149 0.000 1.675 495 D HN 0.325 nan 8.370 nan 0.000 0.538 496 Y N 0.340 120.692 120.300 0.087 0.000 2.457 496 Y HA 0.549 5.288 4.550 0.315 0.000 0.341 496 Y C -0.632 175.317 175.900 0.083 0.000 1.240 496 Y CA -0.810 57.348 58.100 0.097 0.000 1.437 496 Y CB 0.565 39.107 38.460 0.136 0.000 1.328 496 Y HN 0.258 nan 8.280 nan 0.000 0.588 497 K N 4.945 125.584 120.400 0.398 0.000 2.668 497 K HA 0.414 4.923 4.320 0.315 0.000 0.246 497 K C -1.116 175.428 176.600 -0.093 0.000 0.976 497 K CA -0.507 55.916 56.287 0.228 0.000 0.902 497 K CB 1.258 33.852 32.500 0.157 0.000 1.172 497 K HN 0.598 nan 8.250 nan 0.000 0.452 498 L N 0.641 121.670 121.223 -0.322 0.000 2.926 498 L HA 0.700 5.229 4.340 0.315 0.000 0.183 498 L C 0.412 177.166 176.870 -0.192 0.000 1.766 498 L CA -0.825 53.778 54.840 -0.396 0.000 2.062 498 L CB -0.188 41.598 42.059 -0.454 0.000 2.755 498 L HN 0.288 nan 8.230 nan 0.000 0.584 499 V N 0.000 119.869 119.914 -0.076 0.000 2.409 499 V HA 0.000 4.309 4.120 0.315 0.000 0.244 499 V CA 0.000 62.344 62.300 0.073 0.000 1.235 499 V CB 0.000 31.829 31.823 0.011 0.000 1.184 499 V HN 0.000 nan 8.190 nan 0.000 0.556