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 3gnz_1_P DATA FIRST_RESID 1 DATA SEQUENCE AVINHDAVPV WPQPEPADAT QALAVRFKPQ LDVVNGcQPY PAVDPQGNTS DATA SEQUENCE GGLKPSXXQA AAcRDMSKAQ VYSRSGTYNG YYAIMYSWYM PKDSPSTGIG DATA SEQUENCE HRHDWENVVV WLDNAASANI VALSASAHSG YKKSFPADKS YLDGITAKIS DATA SEQUENCE YKSTWPLDHE LGFTTSAGKQ QPLIQWEQMT QAARDALEST DFGNANVPFK DATA SEQUENCE SNFQDKLVKA FFQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 V N 2.053 121.966 119.914 -0.001 0.000 2.432 2 V HA 0.507 4.638 4.120 0.018 0.000 0.271 2 V C 0.340 176.459 176.094 0.041 0.000 1.046 2 V CA 0.362 62.671 62.300 0.016 0.000 0.945 2 V CB 0.318 32.147 31.823 0.009 0.000 0.992 2 V HN 0.862 nan 8.190 nan 0.000 0.471 3 I N 1.618 122.226 120.570 0.063 0.000 3.067 3 I HA 0.596 4.777 4.170 0.018 0.000 0.312 3 I C 0.196 176.370 176.117 0.096 0.000 1.073 3 I CA -0.991 60.347 61.300 0.064 0.000 1.016 3 I CB 1.812 39.841 38.000 0.048 0.000 1.227 3 I HN 0.503 nan 8.210 nan 0.000 0.456 4 N N 2.289 121.037 118.700 0.080 0.000 2.407 4 N HA -0.120 4.631 4.740 0.018 0.000 0.250 4 N C 1.206 176.778 175.510 0.103 0.000 1.236 4 N CA 0.245 53.355 53.050 0.099 0.000 0.879 4 N CB 0.527 39.042 38.487 0.047 0.000 1.088 4 N HN 0.941 nan 8.380 nan 0.000 0.450 5 H N 2.374 121.511 119.070 0.112 0.000 2.456 5 H HA -0.084 4.483 4.556 0.018 0.000 0.296 5 H C -0.011 175.444 175.328 0.211 0.000 1.079 5 H CA 1.026 57.169 56.048 0.159 0.000 1.322 5 H CB 0.169 29.986 29.762 0.093 0.000 1.388 5 H HN 0.531 nan 8.280 nan 0.000 0.538 6 D N 0.530 120.569 120.400 -0.602 0.000 2.339 6 D HA 0.230 4.881 4.640 0.018 0.000 0.217 6 D C 1.500 177.746 176.300 -0.091 0.000 1.050 6 D CA 0.658 54.466 54.000 -0.320 0.000 0.856 6 D CB 0.301 40.869 40.800 -0.386 0.000 0.922 6 D HN 0.591 nan 8.370 nan 0.000 0.518 7 A N -0.165 122.630 122.820 -0.041 0.000 2.348 7 A HA 0.176 4.507 4.320 0.018 0.000 0.224 7 A C 0.721 178.321 177.584 0.027 0.000 1.227 7 A CA -0.075 51.960 52.037 -0.003 0.000 0.885 7 A CB 0.533 19.535 19.000 0.004 0.000 0.933 7 A HN -0.001 nan 8.150 nan 0.000 0.506 8 V N 2.752 122.705 119.914 0.065 0.000 2.389 8 V HA 0.229 4.360 4.120 0.018 0.000 0.264 8 V C -2.428 173.716 176.094 0.084 0.000 1.049 8 V CA -1.554 60.802 62.300 0.092 0.000 0.932 8 V CB 0.621 32.538 31.823 0.157 0.000 1.011 8 V HN 0.225 nan 8.190 nan 0.000 0.475 9 P HA 0.153 nan 4.420 nan 0.000 0.272 9 P C -0.177 177.164 177.300 0.067 0.000 1.223 9 P CA -0.240 62.873 63.100 0.022 0.000 0.784 9 P CB 0.543 32.222 31.700 -0.035 0.000 0.923 10 V N 3.115 123.063 119.914 0.057 0.000 2.599 10 V HA -0.076 4.055 4.120 0.018 0.000 0.300 10 V C 0.281 176.458 176.094 0.139 0.000 1.034 10 V CA 0.088 62.444 62.300 0.094 0.000 1.115 10 V CB -0.235 31.614 31.823 0.043 0.000 0.934 10 V HN 0.582 nan 8.190 nan 0.000 0.485 11 W N 8.042 129.346 121.300 0.007 0.000 2.387 11 W HA 0.363 5.036 4.660 0.021 0.000 0.310 11 W C -2.366 174.142 176.519 -0.017 0.000 1.181 11 W CA -2.984 54.365 57.345 0.008 0.000 1.333 11 W CB 0.827 30.307 29.460 0.033 0.000 1.286 11 W HN 0.446 nan 8.180 nan 0.000 0.455 12 P HA -0.056 nan 4.420 nan 0.000 0.269 12 P C -0.596 176.824 177.300 0.200 0.000 1.209 12 P CA 0.247 63.458 63.100 0.185 0.000 0.776 12 P CB 0.508 32.277 31.700 0.115 0.000 0.876 13 Q N 3.813 123.669 119.800 0.093 0.000 2.281 13 Q HA 0.167 4.518 4.340 0.018 0.000 0.267 13 Q C -1.884 174.151 176.000 0.059 0.000 1.053 13 Q CA -1.531 54.301 55.803 0.048 0.000 0.905 13 Q CB 0.057 28.805 28.738 0.017 0.000 1.195 13 Q HN 0.318 nan 8.270 nan 0.000 0.398 14 P HA 0.171 nan 4.420 nan 0.000 0.279 14 P C -0.814 176.505 177.300 0.032 0.000 1.276 14 P CA -0.420 62.715 63.100 0.058 0.000 0.801 14 P CB 0.744 32.486 31.700 0.071 0.000 1.127 15 E N 0.875 121.094 120.200 0.030 0.000 2.383 15 E HA 0.191 4.552 4.350 0.018 0.000 0.264 15 E C -1.851 174.761 176.600 0.020 0.000 1.050 15 E CA -1.476 54.937 56.400 0.022 0.000 0.896 15 E CB -0.438 29.274 29.700 0.020 0.000 0.982 15 E HN 0.375 nan 8.360 nan 0.000 0.424 16 P HA 0.132 nan 4.420 nan 0.000 0.282 16 P C -0.371 176.940 177.300 0.019 0.000 1.262 16 P CA -0.059 63.053 63.100 0.019 0.000 0.773 16 P CB 1.095 32.810 31.700 0.025 0.000 0.879 17 A N 3.348 126.179 122.820 0.018 0.000 2.195 17 A HA 0.126 4.457 4.320 0.018 0.000 0.210 17 A C 0.571 178.167 177.584 0.020 0.000 1.165 17 A CA 0.737 52.785 52.037 0.018 0.000 0.806 17 A CB -0.004 19.006 19.000 0.016 0.000 0.847 17 A HN 0.525 nan 8.150 nan 0.000 0.482 18 D N -3.175 117.240 120.400 0.024 0.000 2.626 18 D HA 0.455 5.106 4.640 0.018 0.000 0.278 18 D C 0.766 177.087 176.300 0.035 0.000 1.211 18 D CA 0.121 54.138 54.000 0.029 0.000 0.903 18 D CB 1.453 42.272 40.800 0.032 0.000 1.408 18 D HN -0.023 nan 8.370 nan 0.000 0.454 19 A N -0.030 122.811 122.820 0.036 0.000 1.933 19 A HA -0.125 4.206 4.320 0.018 0.000 0.218 19 A C 1.926 179.544 177.584 0.057 0.000 1.175 19 A CA 1.968 54.026 52.037 0.037 0.000 0.628 19 A CB -0.699 18.315 19.000 0.023 0.000 0.814 19 A HN 0.561 nan 8.150 nan 0.000 0.444 20 T N 0.190 114.791 114.554 0.080 0.000 2.652 20 T HA -0.206 4.155 4.350 0.018 0.000 0.267 20 T C 2.069 176.834 174.700 0.108 0.000 1.039 20 T CA 1.901 64.080 62.100 0.132 0.000 1.153 20 T CB -0.293 68.653 68.868 0.131 0.000 0.863 20 T HN 0.652 nan 8.240 nan 0.000 0.428 21 Q N 0.446 120.287 119.800 0.067 0.000 2.119 21 Q HA 0.048 4.399 4.340 0.018 0.000 0.201 21 Q C 2.686 178.723 176.000 0.063 0.000 0.972 21 Q CA 1.251 57.083 55.803 0.048 0.000 0.847 21 Q CB -0.280 28.472 28.738 0.024 0.000 0.903 21 Q HN 0.545 nan 8.270 nan 0.000 0.433 22 A N 0.611 123.468 122.820 0.062 0.000 1.930 22 A HA -0.162 4.169 4.320 0.018 0.000 0.217 22 A C 1.996 179.640 177.584 0.100 0.000 1.175 22 A CA 0.949 53.023 52.037 0.061 0.000 0.627 22 A CB -0.482 18.543 19.000 0.043 0.000 0.815 22 A HN 0.287 nan 8.150 nan 0.000 0.443 23 L N -0.313 120.993 121.223 0.137 0.000 2.046 23 L HA -0.094 4.257 4.340 0.018 0.000 0.208 23 L C 2.818 179.894 176.870 0.343 0.000 1.077 23 L CA 2.002 56.992 54.840 0.248 0.000 0.747 23 L CB -0.766 41.407 42.059 0.190 0.000 0.896 23 L HN 0.373 nan 8.230 nan 0.000 0.432 24 A N -1.620 121.344 122.820 0.240 0.000 1.930 24 A HA -0.122 4.209 4.320 0.018 0.000 0.217 24 A C 2.279 180.040 177.584 0.295 0.000 1.175 24 A CA 1.698 53.887 52.037 0.253 0.000 0.627 24 A CB -0.868 18.172 19.000 0.066 0.000 0.815 24 A HN 0.258 nan 8.150 nan 0.000 0.443 25 V N 0.016 120.031 119.914 0.167 0.000 2.343 25 V HA -0.250 3.881 4.120 0.018 0.000 0.247 25 V C 2.629 178.767 176.094 0.072 0.000 1.051 25 V CA 2.240 64.604 62.300 0.107 0.000 1.036 25 V CB -0.787 31.066 31.823 0.051 0.000 0.654 25 V HN 0.655 nan 8.190 nan 0.000 0.451 26 R N -0.549 119.980 120.500 0.049 0.000 2.091 26 R HA -0.148 4.203 4.340 0.018 0.000 0.238 26 R C 1.829 177.963 176.300 -0.276 0.000 1.136 26 R CA 1.871 57.887 56.100 -0.141 0.000 0.959 26 R CB -0.195 29.972 30.300 -0.221 0.000 0.856 26 R HN 0.487 nan 8.270 nan 0.000 0.437 27 F N 1.194 121.215 119.950 0.119 0.000 2.692 27 F HA 0.220 4.753 4.527 0.009 0.000 0.303 27 F C 0.297 176.060 175.800 -0.061 0.000 1.114 27 F CA -0.071 57.998 58.000 0.114 0.000 1.361 27 F CB 0.168 39.301 39.000 0.222 0.000 1.063 27 F HN -0.275 nan 8.300 nan 0.000 0.550 28 K N 2.561 122.942 120.400 -0.033 0.000 2.473 28 K HA -0.029 4.302 4.320 0.018 0.000 0.277 28 K C -2.290 174.126 176.600 -0.306 0.000 1.052 28 K CA -1.002 55.077 56.287 -0.347 0.000 1.114 28 K CB -0.030 32.406 32.500 -0.107 0.000 0.869 28 K HN -0.007 nan 8.250 nan 0.000 0.481 29 P HA 0.057 nan 4.420 nan 0.000 0.282 29 P C -1.345 175.982 177.300 0.045 0.000 1.287 29 P CA -0.663 62.386 63.100 -0.086 0.000 0.792 29 P CB 0.548 32.262 31.700 0.023 0.000 1.163 30 Q N -0.287 119.563 119.800 0.083 0.000 2.301 30 Q HA 0.738 5.089 4.340 0.018 0.000 0.267 30 Q C -1.501 174.525 176.000 0.043 0.000 1.035 30 Q CA -1.046 54.800 55.803 0.072 0.000 0.856 30 Q CB 1.461 30.224 28.738 0.042 0.000 1.337 30 Q HN 0.198 nan 8.270 nan 0.000 0.450 31 L N 1.809 123.009 121.223 -0.038 0.000 2.381 31 L HA 0.445 4.796 4.340 0.018 0.000 0.274 31 L C -1.702 175.080 176.870 -0.146 0.000 0.988 31 L CA -0.296 54.412 54.840 -0.221 0.000 0.824 31 L CB 1.979 43.690 42.059 -0.580 0.000 1.263 31 L HN 0.792 nan 8.230 nan 0.000 0.410 32 D N 3.871 124.205 120.400 -0.110 0.000 2.443 32 D HA 0.258 4.909 4.640 0.018 0.000 0.221 32 D C -0.874 175.404 176.300 -0.036 0.000 1.097 32 D CA -0.155 53.813 54.000 -0.052 0.000 0.865 32 D CB 1.112 41.902 40.800 -0.017 0.000 1.034 32 D HN 0.283 nan 8.370 nan 0.000 0.511 33 V N 5.481 125.381 119.914 -0.025 0.000 2.381 33 V HA 0.024 4.155 4.120 0.018 0.000 0.257 33 V C 1.530 177.668 176.094 0.074 0.000 1.057 33 V CA -0.230 62.107 62.300 0.061 0.000 1.013 33 V CB 0.928 32.769 31.823 0.029 0.000 1.069 33 V HN 0.481 nan 8.190 nan 0.000 0.484 34 V N 4.460 124.423 119.914 0.081 0.000 2.446 34 V HA 0.032 4.163 4.120 0.018 0.000 0.244 34 V C 0.778 176.907 176.094 0.059 0.000 1.039 34 V CA 1.484 63.811 62.300 0.044 0.000 1.045 34 V CB -0.432 31.396 31.823 0.009 0.000 0.681 34 V HN 1.074 nan 8.190 nan 0.000 0.459 35 N N -1.650 117.113 118.700 0.105 0.000 2.825 35 N HA 0.577 5.328 4.740 0.018 0.000 0.253 35 N C -0.160 175.528 175.510 0.297 0.000 1.426 35 N CA 0.217 53.348 53.050 0.135 0.000 0.851 35 N CB 1.188 39.712 38.487 0.061 0.000 1.470 35 N HN 0.448 nan 8.380 nan 0.000 0.517 36 G N -1.144 107.799 108.800 0.239 0.000 2.615 36 G HA2 -0.181 3.790 3.960 0.018 0.000 0.218 36 G HA3 -0.181 3.790 3.960 0.018 0.000 0.218 36 G C -0.627 174.340 174.900 0.111 0.000 1.339 36 G CA -0.445 44.772 45.100 0.195 0.000 0.884 36 G HN 1.042 nan 8.290 nan 0.000 0.559 37 c N 1.431 120.053 118.600 0.036 0.000 2.652 37 c HA 0.550 5.131 4.570 0.018 0.000 0.412 37 c C 1.004 175.089 174.090 -0.009 0.000 1.294 37 c CA -0.549 55.776 56.329 -0.008 0.000 2.127 37 c CB 0.787 43.220 42.510 -0.129 0.000 2.691 37 c HN 0.669 nan 8.230 nan 0.000 0.615 38 Q N 2.932 122.770 119.800 0.062 0.000 2.417 38 Q HA 0.260 4.611 4.340 0.018 0.000 0.241 38 Q C -2.065 173.982 176.000 0.079 0.000 1.008 38 Q CA -1.186 54.642 55.803 0.042 0.000 0.901 38 Q CB 0.073 28.867 28.738 0.094 0.000 1.259 38 Q HN 0.517 nan 8.270 nan 0.000 0.489 39 P HA 0.141 nan 4.420 nan 0.000 0.275 39 P C -1.150 176.303 177.300 0.255 0.000 1.228 39 P CA 0.214 63.376 63.100 0.103 0.000 0.786 39 P CB 0.452 32.250 31.700 0.163 0.000 0.927 40 Y N 1.495 121.863 120.300 0.113 0.000 2.633 40 Y HA 0.465 5.026 4.550 0.018 0.000 0.339 40 Y C -2.047 174.043 175.900 0.316 0.000 1.045 40 Y CA -2.527 55.701 58.100 0.212 0.000 1.098 40 Y CB 1.253 39.874 38.460 0.267 0.000 1.296 40 Y HN 0.245 nan 8.280 nan 0.000 0.494 41 P HA 0.259 nan 4.420 nan 0.000 0.280 41 P C -0.579 176.919 177.300 0.330 0.000 1.244 41 P CA 0.033 63.365 63.100 0.386 0.000 0.784 41 P CB 1.295 33.167 31.700 0.287 0.000 0.913 42 A N 3.139 126.112 122.820 0.256 0.000 2.115 42 A HA 0.325 4.656 4.320 0.018 0.000 0.211 42 A C 0.558 178.212 177.584 0.116 0.000 1.169 42 A CA 0.785 52.704 52.037 -0.196 0.000 0.787 42 A CB -0.117 18.590 19.000 -0.490 0.000 0.858 42 A HN 0.457 nan 8.150 nan 0.000 0.474 43 V N -1.149 118.943 119.914 0.297 0.000 3.012 43 V HA 0.619 4.750 4.120 0.018 0.000 0.307 43 V C -1.711 174.606 176.094 0.372 0.000 1.166 43 V CA -0.872 61.616 62.300 0.313 0.000 0.974 43 V CB 1.889 33.914 31.823 0.338 0.000 1.040 43 V HN 0.329 nan 8.190 nan 0.000 0.428 44 D N 1.814 122.351 120.400 0.228 0.000 2.449 44 D HA 0.647 5.298 4.640 0.018 0.000 0.250 44 D C -2.421 173.855 176.300 -0.041 0.000 1.050 44 D CA -2.478 51.559 54.000 0.062 0.000 1.024 44 D CB 1.722 42.510 40.800 -0.020 0.000 1.218 44 D HN 0.281 nan 8.370 nan 0.000 0.566 45 P HA -0.015 nan 4.420 nan 0.000 0.230 45 P C 0.524 177.761 177.300 -0.104 0.000 1.158 45 P CA 0.984 63.834 63.100 -0.416 0.000 0.769 45 P CB 0.213 31.483 31.700 -0.716 0.000 0.807 46 Q N -1.474 118.276 119.800 -0.084 0.000 2.403 46 Q HA 0.304 4.655 4.340 0.018 0.000 0.203 46 Q C 1.453 177.457 176.000 0.006 0.000 0.932 46 Q CA 0.753 56.535 55.803 -0.035 0.000 0.945 46 Q CB -0.614 28.098 28.738 -0.043 0.000 1.045 46 Q HN 0.175 nan 8.270 nan 0.000 0.511 47 G N 0.050 108.876 108.800 0.042 0.000 2.157 47 G HA2 -0.245 3.726 3.960 0.018 0.000 0.248 47 G HA3 -0.245 3.726 3.960 0.018 0.000 0.248 47 G C -0.121 174.811 174.900 0.053 0.000 0.979 47 G CA -0.171 44.965 45.100 0.060 0.000 0.650 47 G HN 0.284 nan 8.290 nan 0.000 0.529 48 N N 1.258 119.985 118.700 0.046 0.000 2.508 48 N HA 0.475 5.226 4.740 0.018 0.000 0.264 48 N C 0.575 176.133 175.510 0.080 0.000 1.216 48 N CA 1.161 54.238 53.050 0.045 0.000 0.943 48 N CB 1.139 39.645 38.487 0.033 0.000 1.113 48 N HN 0.652 nan 8.380 nan 0.000 0.447 49 T N -3.042 111.553 114.554 0.068 0.000 2.916 49 T HA 0.328 4.689 4.350 0.018 0.000 0.292 49 T C 0.067 174.834 174.700 0.111 0.000 1.055 49 T CA -0.931 61.230 62.100 0.102 0.000 1.009 49 T CB 1.599 70.498 68.868 0.050 0.000 1.118 49 T HN 0.246 nan 8.240 nan 0.000 0.497 50 S N 0.043 115.833 115.700 0.151 0.000 2.533 50 S HA 0.387 4.868 4.470 0.018 0.000 0.282 50 S C 1.623 176.422 174.600 0.332 0.000 1.304 50 S CA -0.086 58.247 58.200 0.222 0.000 1.063 50 S CB -0.127 63.194 63.200 0.203 0.000 0.881 50 S HN 1.034 nan 8.310 nan 0.000 0.493 51 G N 3.311 112.287 108.800 0.293 0.000 2.679 51 G HA2 0.390 4.361 3.960 0.018 0.000 0.212 51 G HA3 0.390 4.361 3.960 0.018 0.000 0.212 51 G C 0.992 176.051 174.900 0.265 0.000 1.137 51 G CA 0.320 45.589 45.100 0.282 0.000 0.787 51 G HN 1.495 nan 8.290 nan 0.000 0.534 52 G N -0.689 108.312 108.800 0.334 0.000 2.601 52 G HA2 -0.201 3.770 3.960 0.018 0.000 0.261 52 G HA3 -0.201 3.770 3.960 0.018 0.000 0.261 52 G C -0.378 174.425 174.900 -0.162 0.000 1.289 52 G CA 0.019 45.153 45.100 0.056 0.000 0.920 52 G HN 0.740 nan 8.290 nan 0.000 0.571 53 L N -0.310 120.744 121.223 -0.281 0.000 2.409 53 L HA 0.523 4.874 4.340 0.018 0.000 0.262 53 L C 0.476 177.231 176.870 -0.192 0.000 0.992 53 L CA -0.944 53.736 54.840 -0.267 0.000 0.817 53 L CB 2.266 44.101 42.059 -0.374 0.000 1.350 53 L HN 0.814 nan 8.230 nan 0.000 0.411 54 K N 3.454 123.776 120.400 -0.130 0.000 2.401 54 K HA 0.157 4.488 4.320 0.018 0.000 0.278 54 K C -1.599 174.947 176.600 -0.090 0.000 1.018 54 K CA -1.070 55.162 56.287 -0.091 0.000 0.981 54 K CB 1.058 33.523 32.500 -0.058 0.000 0.933 54 K HN 0.246 nan 8.250 nan 0.000 0.477 55 P HA -0.090 nan 4.420 nan 0.000 0.230 55 P C 0.408 177.672 177.300 -0.060 0.000 1.158 55 P CA 0.438 63.492 63.100 -0.077 0.000 0.769 55 P CB 0.242 31.886 31.700 -0.092 0.000 0.807 60 A N 0.097 122.926 122.820 0.015 0.000 2.603 60 A HA 0.706 5.037 4.320 0.018 0.000 0.277 60 A C 1.824 179.417 177.584 0.015 0.000 1.158 60 A CA 1.411 53.452 52.037 0.008 0.000 0.962 60 A CB 0.055 19.075 19.000 0.033 0.000 1.189 60 A HN 2.089 nan 8.150 nan 0.000 0.552 61 A N 0.206 123.037 122.820 0.018 0.000 2.024 61 A HA 0.121 4.452 4.320 0.018 0.000 0.220 61 A C 2.110 179.718 177.584 0.039 0.000 1.164 61 A CA 1.884 53.939 52.037 0.030 0.000 0.643 61 A CB -0.474 18.541 19.000 0.025 0.000 0.806 61 A HN 1.214 nan 8.150 nan 0.000 0.451 62 A N -1.266 121.562 122.820 0.013 0.000 2.238 62 A HA 0.192 4.523 4.320 0.018 0.000 0.208 62 A C 1.280 178.869 177.584 0.008 0.000 1.177 62 A CA 1.005 53.050 52.037 0.013 0.000 0.804 62 A CB -1.011 17.964 19.000 -0.042 0.000 0.823 62 A HN 1.201 nan 8.150 nan 0.000 0.482 63 c N -2.935 115.670 118.600 0.008 0.000 3.074 63 c HA 0.637 5.218 4.570 0.018 0.000 0.224 63 c C 0.702 174.931 174.090 0.231 0.000 1.988 63 c CA -0.683 55.655 56.329 0.015 0.000 1.470 63 c CB -1.362 40.994 42.510 -0.256 0.000 2.762 63 c HN 0.414 nan 8.230 nan 0.000 0.502 64 R N 0.212 120.851 120.500 0.231 0.000 2.543 64 R HA 0.147 4.498 4.340 0.018 0.000 0.323 64 R C -0.220 176.161 176.300 0.134 0.000 1.002 64 R CA -0.251 55.946 56.100 0.161 0.000 1.106 64 R CB 0.099 30.456 30.300 0.094 0.000 1.280 64 R HN 0.486 nan 8.270 nan 0.000 0.549 65 D N 1.273 121.780 120.400 0.180 0.000 2.342 65 D HA -0.011 4.640 4.640 0.018 0.000 0.260 65 D C 1.246 177.490 176.300 -0.092 0.000 1.278 65 D CA 0.116 54.136 54.000 0.033 0.000 0.910 65 D CB 0.916 41.739 40.800 0.037 0.000 1.079 65 D HN -0.104 nan 8.370 nan 0.000 0.496 66 M N 2.319 121.891 119.600 -0.048 0.000 2.374 66 M HA -0.136 4.355 4.480 0.018 0.000 0.264 66 M C 2.030 178.277 176.300 -0.089 0.000 1.067 66 M CA 0.672 55.937 55.300 -0.059 0.000 1.103 66 M CB -1.145 31.440 32.600 -0.025 0.000 1.402 66 M HN 0.461 nan 8.290 nan 0.000 0.444 67 S N -0.360 115.284 115.700 -0.093 0.000 2.481 67 S HA -0.047 4.434 4.470 0.018 0.000 0.231 67 S C 1.516 176.037 174.600 -0.132 0.000 0.996 67 S CA 0.618 58.766 58.200 -0.086 0.000 0.942 67 S CB -0.145 63.020 63.200 -0.059 0.000 0.768 67 S HN 0.285 nan 8.310 nan 0.000 0.520 68 K N 1.844 122.089 120.400 -0.258 0.000 2.417 68 K HA 0.417 4.748 4.320 0.018 0.000 0.196 68 K C 0.641 177.089 176.600 -0.254 0.000 1.023 68 K CA 0.305 56.378 56.287 -0.356 0.000 1.122 68 K CB -0.321 31.665 32.500 -0.857 0.000 0.850 68 K HN 0.523 nan 8.250 nan 0.000 0.521 69 A N 1.648 124.376 122.820 -0.154 0.000 2.540 69 A HA 0.122 4.453 4.320 0.018 0.000 0.239 69 A C 0.068 177.643 177.584 -0.015 0.000 1.061 69 A CA 0.443 52.446 52.037 -0.057 0.000 0.758 69 A CB 0.128 19.113 19.000 -0.026 0.000 0.991 69 A HN 0.298 nan 8.150 nan 0.000 0.502 70 Q N 0.802 120.617 119.800 0.025 0.000 2.426 70 Q HA 0.598 4.949 4.340 0.018 0.000 0.278 70 Q C -1.809 174.139 176.000 -0.087 0.000 1.007 70 Q CA -0.387 55.377 55.803 -0.066 0.000 0.850 70 Q CB 2.202 30.887 28.738 -0.088 0.000 1.427 70 Q HN 1.130 nan 8.270 nan 0.000 0.391 71 V N 3.714 123.456 119.914 -0.287 0.000 2.962 71 V HA 0.707 4.838 4.120 0.018 0.000 0.313 71 V C -1.773 173.945 176.094 -0.626 0.000 1.099 71 V CA -0.402 61.645 62.300 -0.421 0.000 0.971 71 V CB 1.833 33.473 31.823 -0.304 0.000 1.028 71 V HN 0.858 nan 8.190 nan 0.000 0.430 72 Y N 2.921 123.059 120.300 -0.269 0.000 2.549 72 Y HA 0.808 5.368 4.550 0.018 0.000 0.339 72 Y C 0.448 176.045 175.900 -0.504 0.000 1.053 72 Y CA -0.141 57.741 58.100 -0.364 0.000 1.105 72 Y CB 2.336 40.551 38.460 -0.407 0.000 1.258 72 Y HN 0.777 nan 8.280 nan 0.000 0.478 73 S N 1.687 117.126 115.700 -0.434 0.000 2.579 73 S HA 0.815 5.296 4.470 0.018 0.000 0.272 73 S C -1.431 172.802 174.600 -0.611 0.000 1.141 73 S CA -1.075 56.769 58.200 -0.594 0.000 0.843 73 S CB 2.739 65.564 63.200 -0.626 0.000 1.122 73 S HN 0.785 nan 8.310 nan 0.000 0.468 74 R N 0.561 120.683 120.500 -0.630 0.000 2.651 74 R HA 0.670 5.021 4.340 0.018 0.000 0.278 74 R C -1.532 174.483 176.300 -0.475 0.000 1.010 74 R CA -0.329 55.393 56.100 -0.630 0.000 0.896 74 R CB 2.172 31.811 30.300 -1.101 0.000 1.211 74 R HN 0.796 nan 8.270 nan 0.000 0.456 75 S N 0.726 116.228 115.700 -0.331 0.000 2.537 75 S HA 0.882 5.363 4.470 0.018 0.000 0.301 75 S C -0.530 174.016 174.600 -0.089 0.000 1.092 75 S CA -0.390 57.691 58.200 -0.198 0.000 1.048 75 S CB 1.930 65.046 63.200 -0.141 0.000 1.053 75 S HN 0.834 nan 8.310 nan 0.000 0.501 76 G N 0.226 108.920 108.800 -0.176 0.000 2.650 76 G HA2 0.649 4.620 3.960 0.018 0.000 0.310 76 G HA3 0.649 4.620 3.960 0.018 0.000 0.310 76 G C -1.380 173.336 174.900 -0.306 0.000 1.270 76 G CA -0.387 44.656 45.100 -0.095 0.000 0.810 76 G HN 0.721 nan 8.290 nan 0.000 0.493 77 T N -1.404 113.085 114.554 -0.108 0.000 2.900 77 T HA 0.689 5.050 4.350 0.018 0.000 0.303 77 T C -2.203 172.578 174.700 0.134 0.000 1.142 77 T CA -0.495 61.607 62.100 0.003 0.000 1.007 77 T CB 1.529 70.421 68.868 0.040 0.000 1.156 77 T HN 1.036 nan 8.240 nan 0.000 0.490 78 Y N 3.547 123.900 120.300 0.087 0.000 2.436 78 Y HA 0.369 4.931 4.550 0.020 0.000 0.327 78 Y C 0.238 176.112 175.900 -0.043 0.000 1.138 78 Y CA -0.717 57.383 58.100 -0.001 0.000 1.042 78 Y CB 1.213 39.681 38.460 0.014 0.000 1.302 78 Y HN 0.804 nan 8.280 nan 0.000 0.439 79 N N 3.840 121.961 118.700 -0.966 0.000 2.725 79 N HA -0.199 4.552 4.740 0.018 0.000 0.249 79 N C 0.756 176.088 175.510 -0.297 0.000 1.103 79 N CA 2.091 54.626 53.050 -0.859 0.000 0.707 79 N CB -1.154 36.423 38.487 -1.517 0.000 1.043 79 N HN 1.608 nan 8.380 nan 0.000 0.553 80 G N -2.550 106.132 108.800 -0.197 0.000 2.162 80 G HA2 -0.358 3.613 3.960 0.018 0.000 0.260 80 G HA3 -0.358 3.613 3.960 0.018 0.000 0.260 80 G C -0.112 174.641 174.900 -0.244 0.000 0.976 80 G CA 0.717 45.700 45.100 -0.195 0.000 0.655 80 G HN 0.500 nan 8.290 nan 0.000 0.533 81 Y N -1.178 119.204 120.300 0.138 0.000 2.457 81 Y HA 0.640 5.203 4.550 0.022 0.000 0.333 81 Y C 0.238 176.372 175.900 0.390 0.000 1.119 81 Y CA -1.307 57.002 58.100 0.348 0.000 1.143 81 Y CB 1.182 39.980 38.460 0.563 0.000 1.230 81 Y HN 0.159 nan 8.280 nan 0.000 0.469 82 Y N 1.742 122.286 120.300 0.405 0.000 2.326 82 Y HA 0.671 5.239 4.550 0.030 0.000 0.337 82 Y C -0.557 175.441 175.900 0.164 0.000 1.023 82 Y CA -0.892 57.338 58.100 0.217 0.000 1.143 82 Y CB 0.629 39.154 38.460 0.109 0.000 1.183 82 Y HN 0.636 nan 8.280 nan 0.000 0.485 83 A N 7.398 130.019 122.820 -0.331 0.000 2.343 83 A HA 0.734 5.065 4.320 0.018 0.000 0.316 83 A C -1.380 175.935 177.584 -0.449 0.000 1.104 83 A CA -0.741 50.989 52.037 -0.512 0.000 0.768 83 A CB 0.544 19.032 19.000 -0.853 0.000 1.213 83 A HN 0.760 nan 8.150 nan 0.000 0.456 84 I N 2.966 123.333 120.570 -0.339 0.000 2.382 84 I HA 0.308 4.489 4.170 0.018 0.000 0.285 84 I C -0.045 175.826 176.117 -0.409 0.000 1.007 84 I CA -0.107 60.994 61.300 -0.332 0.000 1.142 84 I CB 1.672 39.540 38.000 -0.220 0.000 1.289 84 I HN 0.746 nan 8.210 nan 0.000 0.453 85 M N 6.780 126.163 119.600 -0.363 0.000 2.144 85 M HA 0.411 4.902 4.480 0.018 0.000 0.356 85 M C -1.647 174.354 176.300 -0.498 0.000 1.217 85 M CA -0.110 55.038 55.300 -0.253 0.000 1.087 85 M CB 0.663 33.278 32.600 0.025 0.000 1.609 85 M HN 0.399 nan 8.290 nan 0.000 0.467 86 Y N 2.361 122.567 120.300 -0.156 0.000 2.360 86 Y HA 0.510 5.070 4.550 0.015 0.000 0.337 86 Y C -0.126 175.502 175.900 -0.454 0.000 1.039 86 Y CA -0.438 57.446 58.100 -0.360 0.000 1.109 86 Y CB 2.053 40.274 38.460 -0.397 0.000 1.201 86 Y HN 0.591 nan 8.280 nan 0.000 0.458 87 S N 2.687 118.149 115.700 -0.396 0.000 2.541 87 S HA 0.496 4.977 4.470 0.018 0.000 0.280 87 S C -1.646 172.907 174.600 -0.078 0.000 1.112 87 S CA -0.968 57.196 58.200 -0.060 0.000 0.925 87 S CB 1.399 64.817 63.200 0.363 0.000 1.067 87 S HN 0.529 nan 8.310 nan 0.000 0.479 88 W N 1.997 123.549 121.300 0.420 0.000 2.736 88 W HA 0.416 5.087 4.660 0.018 0.000 0.335 88 W C -1.018 175.556 176.519 0.092 0.000 1.059 88 W CA -0.783 56.710 57.345 0.246 0.000 1.226 88 W CB 1.386 30.847 29.460 0.001 0.000 1.416 88 W HN 0.714 nan 8.180 nan 0.000 0.505 89 Y N 3.092 123.348 120.300 -0.073 0.000 2.341 89 Y HA 0.546 5.106 4.550 0.018 0.000 0.337 89 Y C -0.907 174.830 175.900 -0.271 0.000 1.014 89 Y CA -0.702 56.993 58.100 -0.676 0.000 1.111 89 Y CB 1.196 38.965 38.460 -1.151 0.000 1.194 89 Y HN 0.301 nan 8.280 nan 0.000 0.462 90 M N 7.984 126.931 119.600 -1.089 0.000 2.528 90 M HA 0.422 4.913 4.480 0.018 0.000 0.321 90 M C -1.974 173.620 176.300 -1.176 0.000 1.153 90 M CA -2.608 52.194 55.300 -0.830 0.000 0.951 90 M CB 1.947 34.242 32.600 -0.508 0.000 1.705 90 M HN 0.372 nan 8.290 nan 0.000 0.451 91 P HA -0.092 nan 4.420 nan 0.000 0.222 91 P C -1.068 176.004 177.300 -0.379 0.000 1.147 91 P CA 1.156 63.952 63.100 -0.507 0.000 0.790 91 P CB 0.098 31.454 31.700 -0.573 0.000 0.780 92 K N -2.553 117.640 120.400 -0.345 0.000 2.575 92 K HA 0.387 4.718 4.320 0.018 0.000 0.279 92 K C -1.577 174.942 176.600 -0.135 0.000 0.969 92 K CA -0.956 55.212 56.287 -0.198 0.000 0.868 92 K CB 0.979 33.377 32.500 -0.170 0.000 1.457 92 K HN -0.394 nan 8.250 nan 0.000 0.426 93 D N 1.206 121.595 120.400 -0.018 0.000 2.380 93 D HA 0.157 4.808 4.640 0.018 0.000 0.230 93 D C -0.994 175.347 176.300 0.068 0.000 1.154 93 D CA -0.083 53.946 54.000 0.048 0.000 0.859 93 D CB 1.088 41.994 40.800 0.177 0.000 1.045 93 D HN 0.490 nan 8.370 nan 0.000 0.495 94 S N 6.118 121.857 115.700 0.065 0.000 2.512 94 S HA 0.334 4.815 4.470 0.018 0.000 0.291 94 S C -2.269 172.465 174.600 0.224 0.000 1.151 94 S CA -1.052 57.206 58.200 0.096 0.000 1.120 94 S CB 1.244 64.471 63.200 0.044 0.000 1.029 94 S HN 0.476 nan 8.310 nan 0.000 0.485 95 P HA 0.215 nan 4.420 nan 0.000 0.276 95 P C 0.759 178.088 177.300 0.047 0.000 1.261 95 P CA -0.482 62.641 63.100 0.038 0.000 0.800 95 P CB 0.790 32.479 31.700 -0.018 0.000 1.066 96 S N -0.413 115.303 115.700 0.027 0.000 2.399 96 S HA -0.042 4.439 4.470 0.018 0.000 0.231 96 S C 0.901 175.693 174.600 0.320 0.000 1.022 96 S CA 1.151 59.433 58.200 0.137 0.000 0.983 96 S CB -1.305 61.979 63.200 0.139 0.000 0.803 96 S HN 0.765 nan 8.310 nan 0.000 0.480 97 T N -1.936 112.847 114.554 0.382 0.000 2.912 97 T HA 0.691 5.053 4.350 0.018 0.000 0.299 97 T C 0.048 174.731 174.700 -0.030 0.000 1.052 97 T CA -0.255 62.212 62.100 0.613 0.000 0.996 97 T CB 1.477 70.966 68.868 1.034 0.000 1.070 97 T HN 1.408 nan 8.240 nan 0.000 0.465 98 G N 1.297 110.119 108.800 0.036 0.000 2.592 98 G HA2 -0.063 3.908 3.960 0.018 0.000 0.684 98 G HA3 -0.063 3.908 3.960 0.018 0.000 0.684 98 G C 0.255 175.126 174.900 -0.048 0.000 1.291 98 G CA -0.316 44.744 45.100 -0.066 0.000 0.891 98 G HN 0.898 nan 8.290 nan 0.000 0.544 99 I N 1.519 122.034 120.570 -0.093 0.000 2.235 99 I HA 0.344 4.525 4.170 0.018 0.000 0.241 99 I C 2.114 178.146 176.117 -0.142 0.000 1.085 99 I CA 1.929 63.166 61.300 -0.106 0.000 1.378 99 I CB -0.839 37.086 38.000 -0.127 0.000 1.076 99 I HN 2.088 nan 8.210 nan 0.000 0.415 100 G N 0.412 109.066 108.800 -0.243 0.000 2.615 100 G HA2 -0.137 3.834 3.960 0.018 0.000 0.218 100 G HA3 -0.137 3.834 3.960 0.018 0.000 0.218 100 G C -0.573 174.003 174.900 -0.539 0.000 1.339 100 G CA -0.633 44.311 45.100 -0.260 0.000 0.884 100 G HN 0.386 nan 8.290 nan 0.000 0.559 101 H N -0.446 118.625 119.070 0.001 0.000 2.996 101 H HA 0.495 5.062 4.556 0.019 0.000 0.368 101 H C 0.328 175.634 175.328 -0.036 0.000 1.185 101 H CA -0.621 55.429 56.048 0.003 0.000 1.160 101 H CB 1.797 31.585 29.762 0.044 0.000 1.820 101 H HN 0.757 nan 8.280 nan 0.000 0.547 102 R N 2.106 122.638 120.500 0.054 0.000 2.537 102 R HA 0.057 4.408 4.340 0.018 0.000 0.280 102 R C -0.595 175.676 176.300 -0.048 0.000 1.058 102 R CA 0.224 56.247 56.100 -0.129 0.000 1.057 102 R CB 0.024 30.189 30.300 -0.226 0.000 0.973 102 R HN 0.766 nan 8.270 nan 0.000 0.438 103 H N 0.126 119.238 119.070 0.069 0.000 4.632 103 H HA -0.187 4.380 4.556 0.018 0.000 0.265 103 H C -1.329 173.957 175.328 -0.070 0.000 0.564 103 H CA 0.796 56.877 56.048 0.054 0.000 0.711 103 H CB -0.313 29.679 29.762 0.384 0.000 0.989 103 H HN 0.763 nan 8.280 nan 0.000 0.308 104 D N 0.619 120.911 120.400 -0.179 0.000 2.927 104 D HA 0.423 5.074 4.640 0.018 0.000 0.219 104 D C -1.303 174.873 176.300 -0.207 0.000 1.248 104 D CA -0.305 53.638 54.000 -0.095 0.000 0.861 104 D CB 1.069 41.825 40.800 -0.074 0.000 1.677 104 D HN 0.347 nan 8.370 nan 0.000 0.511 105 W N 2.471 123.798 121.300 0.045 0.000 2.781 105 W HA 0.451 5.122 4.660 0.018 0.000 0.333 105 W C -0.059 176.523 176.519 0.106 0.000 1.047 105 W CA -0.537 56.853 57.345 0.074 0.000 1.236 105 W CB 1.815 31.269 29.460 -0.011 0.000 1.394 105 W HN 0.017 nan 8.180 nan 0.000 0.466 106 E N 1.938 122.425 120.200 0.478 0.000 2.416 106 E HA 0.412 4.773 4.350 0.018 0.000 0.273 106 E C -1.135 175.752 176.600 0.478 0.000 0.935 106 E CA -1.167 55.465 56.400 0.386 0.000 0.784 106 E CB 2.557 32.462 29.700 0.342 0.000 1.301 106 E HN 0.603 nan 8.360 nan 0.000 0.454 107 N N -1.964 116.970 118.700 0.390 0.000 2.484 107 N HA 0.547 5.298 4.740 0.018 0.000 0.269 107 N C -1.744 174.028 175.510 0.437 0.000 1.237 107 N CA -0.722 52.568 53.050 0.399 0.000 0.838 107 N CB 1.563 40.243 38.487 0.321 0.000 1.593 107 N HN 0.115 nan 8.380 nan 0.000 0.485 108 V N 0.905 121.074 119.914 0.424 0.000 2.656 108 V HA 0.555 4.686 4.120 0.018 0.000 0.307 108 V C -0.608 175.663 176.094 0.295 0.000 1.051 108 V CA -0.796 61.759 62.300 0.425 0.000 0.893 108 V CB 1.786 33.907 31.823 0.496 0.000 0.999 108 V HN 0.620 nan 8.190 nan 0.000 0.426 109 V N 4.893 124.927 119.914 0.199 0.000 2.398 109 V HA 0.417 4.548 4.120 0.018 0.000 0.286 109 V C -0.116 175.942 176.094 -0.061 0.000 1.026 109 V CA -0.613 61.627 62.300 -0.100 0.000 0.868 109 V CB 1.818 33.373 31.823 -0.446 0.000 0.982 109 V HN 0.613 nan 8.190 nan 0.000 0.443 110 V N 4.599 124.479 119.914 -0.056 0.000 2.364 110 V HA 0.337 4.468 4.120 0.018 0.000 0.272 110 V C -0.648 175.364 176.094 -0.136 0.000 1.036 110 V CA -0.547 61.772 62.300 0.031 0.000 0.880 110 V CB 0.926 32.857 31.823 0.179 0.000 0.991 110 V HN 0.879 nan 8.190 nan 0.000 0.460 111 W N 5.731 127.063 121.300 0.052 0.000 2.361 111 W HA 0.689 5.354 4.660 0.009 0.000 0.309 111 W C -0.271 176.279 176.519 0.053 0.000 1.122 111 W CA -0.396 57.000 57.345 0.086 0.000 1.208 111 W CB 0.987 30.483 29.460 0.059 0.000 1.246 111 W HN 0.338 nan 8.180 nan 0.000 0.490 112 L N 3.564 125.002 121.223 0.359 0.000 2.330 112 L HA 0.331 4.682 4.340 0.018 0.000 0.271 112 L C 1.207 178.319 176.870 0.403 0.000 1.013 112 L CA -0.907 54.070 54.840 0.229 0.000 0.816 112 L CB 1.566 43.645 42.059 0.033 0.000 1.287 112 L HN 0.478 nan 8.230 nan 0.000 0.435 113 D N 0.976 121.550 120.400 0.290 0.000 2.104 113 D HA -0.141 4.510 4.640 0.018 0.000 0.194 113 D C 0.173 176.550 176.300 0.128 0.000 0.994 113 D CA 1.451 55.603 54.000 0.253 0.000 0.830 113 D CB -0.338 40.560 40.800 0.164 0.000 0.959 113 D HN 0.734 nan 8.370 nan 0.000 0.452 114 N N -2.987 115.763 118.700 0.084 0.000 3.046 114 N HA 0.466 5.217 4.740 0.018 0.000 0.243 114 N C -0.007 175.422 175.510 -0.135 0.000 1.452 114 N CA -0.289 52.774 53.050 0.023 0.000 0.882 114 N CB 1.042 39.528 38.487 -0.001 0.000 1.425 114 N HN -0.031 nan 8.380 nan 0.000 0.517 115 A N -0.535 122.119 122.820 -0.277 0.000 2.067 115 A HA 0.252 4.583 4.320 0.018 0.000 0.219 115 A C 1.868 179.330 177.584 -0.202 0.000 1.158 115 A CA 1.859 53.607 52.037 -0.482 0.000 0.661 115 A CB -1.225 17.481 19.000 -0.491 0.000 0.801 115 A HN 0.828 nan 8.150 nan 0.000 0.452 116 A N 0.048 122.809 122.820 -0.098 0.000 1.862 116 A HA 0.073 4.404 4.320 0.018 0.000 0.211 116 A C 2.483 180.065 177.584 -0.005 0.000 1.220 116 A CA 1.670 53.685 52.037 -0.037 0.000 0.616 116 A CB -0.936 18.051 19.000 -0.020 0.000 0.878 116 A HN 0.830 nan 8.150 nan 0.000 0.453 117 S N -0.441 115.261 115.700 0.003 0.000 2.383 117 S HA 0.214 4.695 4.470 0.018 0.000 0.227 117 S C 1.340 175.976 174.600 0.060 0.000 1.026 117 S CA 1.312 59.531 58.200 0.032 0.000 0.981 117 S CB -0.746 62.475 63.200 0.034 0.000 0.818 117 S HN 2.052 nan 8.310 nan 0.000 0.472 118 A N 1.307 124.149 122.820 0.037 0.000 2.745 118 A HA -0.162 4.169 4.320 0.018 0.000 0.296 118 A C -0.017 177.647 177.584 0.132 0.000 1.500 118 A CA 0.596 52.669 52.037 0.061 0.000 0.766 118 A CB -2.451 16.667 19.000 0.197 0.000 1.030 118 A HN 0.639 nan 8.150 nan 0.000 0.489 119 N N -0.035 118.721 118.700 0.095 0.000 2.472 119 N HA 0.422 5.173 4.740 0.018 0.000 0.277 119 N C 0.150 175.712 175.510 0.087 0.000 1.081 119 N CA -0.170 52.947 53.050 0.112 0.000 0.973 119 N CB 0.784 39.330 38.487 0.098 0.000 1.105 119 N HN 0.540 nan 8.380 nan 0.000 0.470 120 I N 2.259 122.888 120.570 0.098 0.000 2.505 120 I HA -0.086 4.095 4.170 0.018 0.000 0.287 120 I C 1.779 177.931 176.117 0.058 0.000 1.104 120 I CA -0.210 61.132 61.300 0.070 0.000 1.387 120 I CB 0.548 38.616 38.000 0.114 0.000 1.404 120 I HN 0.398 nan 8.210 nan 0.000 0.528 121 V N 3.498 123.439 119.914 0.045 0.000 3.125 121 V HA 0.550 4.681 4.120 0.018 0.000 0.249 121 V C 0.722 176.686 176.094 -0.217 0.000 1.113 121 V CA 0.683 62.953 62.300 -0.050 0.000 1.106 121 V CB -0.133 31.679 31.823 -0.020 0.000 0.768 121 V HN 0.766 nan 8.190 nan 0.000 0.468 122 A N -0.248 122.450 122.820 -0.204 0.000 2.586 122 A HA 0.794 5.125 4.320 0.018 0.000 0.291 122 A C -1.538 176.109 177.584 0.105 0.000 1.062 122 A CA -0.641 51.257 52.037 -0.233 0.000 0.666 122 A CB 1.176 19.596 19.000 -0.966 0.000 1.281 122 A HN 0.302 nan 8.150 nan 0.000 0.421 123 L N 0.653 121.947 121.223 0.118 0.000 2.370 123 L HA 0.760 5.111 4.340 0.018 0.000 0.266 123 L C -0.204 176.946 176.870 0.467 0.000 1.002 123 L CA -0.646 54.359 54.840 0.275 0.000 0.818 123 L CB 2.494 44.604 42.059 0.085 0.000 1.325 123 L HN 0.658 nan 8.230 nan 0.000 0.418 124 S N 1.063 117.118 115.700 0.591 0.000 2.526 124 S HA 0.862 5.343 4.470 0.018 0.000 0.293 124 S C -0.779 174.183 174.600 0.603 0.000 1.092 124 S CA -0.673 57.898 58.200 0.619 0.000 0.980 124 S CB 2.129 65.569 63.200 0.401 0.000 1.048 124 S HN 0.694 nan 8.310 nan 0.000 0.483 125 A N 2.011 125.115 122.820 0.474 0.000 2.359 125 A HA 0.732 5.063 4.320 0.018 0.000 0.303 125 A C 0.019 177.677 177.584 0.124 0.000 1.066 125 A CA -0.832 51.312 52.037 0.178 0.000 0.730 125 A CB 0.935 19.677 19.000 -0.430 0.000 1.211 125 A HN 0.923 nan 8.150 nan 0.000 0.439 126 S N 1.330 117.044 115.700 0.023 0.000 2.533 126 S HA 0.594 5.075 4.470 0.018 0.000 0.282 126 S C 0.093 174.547 174.600 -0.244 0.000 1.304 126 S CA 0.209 58.195 58.200 -0.356 0.000 1.063 126 S CB 1.048 64.058 63.200 -0.316 0.000 0.881 126 S HN 2.094 nan 8.310 nan 0.000 0.493 127 A N 3.575 126.222 122.820 -0.287 0.000 2.530 127 A HA 0.617 4.948 4.320 0.018 0.000 0.279 127 A C 0.317 177.752 177.584 -0.248 0.000 1.109 127 A CA -0.753 51.095 52.037 -0.316 0.000 0.763 127 A CB 0.037 18.924 19.000 -0.189 0.000 1.257 127 A HN 1.028 nan 8.150 nan 0.000 0.424 128 H N 0.823 119.849 119.070 -0.073 0.000 1.452 128 H HA -0.284 4.283 4.556 0.019 0.000 0.090 128 H C 1.905 177.187 175.328 -0.077 0.000 0.648 128 H CA 1.943 57.956 56.048 -0.060 0.000 1.901 128 H CB -1.564 28.168 29.762 -0.050 0.000 2.257 128 H HN 1.309 nan 8.280 nan 0.000 0.961 129 S N 1.722 117.472 115.700 0.084 0.000 2.593 129 S HA 0.343 4.824 4.470 0.018 0.000 0.217 129 S C 0.933 175.526 174.600 -0.011 0.000 0.966 129 S CA 0.825 59.035 58.200 0.017 0.000 0.914 129 S CB 0.415 63.632 63.200 0.029 0.000 0.776 129 S HN 0.870 nan 8.310 nan 0.000 0.523 130 G N -0.626 108.152 108.800 -0.036 0.000 3.135 130 G HA2 0.640 4.611 3.960 0.018 0.000 0.278 130 G HA3 0.640 4.611 3.960 0.018 0.000 0.278 130 G C -1.938 172.877 174.900 -0.142 0.000 1.302 130 G CA -0.941 44.153 45.100 -0.009 0.000 0.880 130 G HN 0.260 nan 8.290 nan 0.000 0.574 131 Y N 0.337 120.686 120.300 0.080 0.000 2.391 131 Y HA 0.460 5.022 4.550 0.021 0.000 0.341 131 Y C 0.504 176.469 175.900 0.108 0.000 0.965 131 Y CA -0.712 57.446 58.100 0.098 0.000 1.067 131 Y CB 2.302 40.852 38.460 0.149 0.000 1.199 131 Y HN 0.231 nan 8.280 nan 0.000 0.450 132 K N 3.406 123.940 120.400 0.224 0.000 2.270 132 K HA 0.382 4.713 4.320 0.018 0.000 0.276 132 K C -0.920 175.954 176.600 0.457 0.000 1.023 132 K CA -0.410 56.015 56.287 0.231 0.000 0.955 132 K CB 0.700 33.200 32.500 -0.001 0.000 0.975 132 K HN 0.512 nan 8.250 nan 0.000 0.471 133 K N 0.870 121.560 120.400 0.483 0.000 2.443 133 K HA 0.219 4.550 4.320 0.018 0.000 0.252 133 K C -1.164 175.631 176.600 0.326 0.000 0.933 133 K CA -0.547 55.998 56.287 0.430 0.000 0.792 133 K CB 2.192 34.848 32.500 0.260 0.000 1.185 133 K HN 0.350 nan 8.250 nan 0.000 0.425 134 S N 4.035 119.794 115.700 0.099 0.000 2.594 134 S HA 0.550 5.031 4.470 0.018 0.000 0.322 134 S C -1.574 173.023 174.600 -0.005 0.000 1.085 134 S CA -0.615 57.539 58.200 -0.076 0.000 1.116 134 S CB -0.022 62.889 63.200 -0.481 0.000 0.979 134 S HN 0.551 nan 8.310 nan 0.000 0.465 135 F N 5.655 125.514 119.950 -0.152 0.000 2.585 135 F HA 0.590 5.123 4.527 0.011 0.000 0.319 135 F C -2.438 173.267 175.800 -0.158 0.000 1.165 135 F CA -1.675 56.181 58.000 -0.240 0.000 0.949 135 F CB 1.066 39.897 39.000 -0.282 0.000 1.218 135 F HN 0.428 nan 8.300 nan 0.000 0.453 136 P HA 0.263 nan 4.420 nan 0.000 0.269 136 P C -0.977 176.198 177.300 -0.209 0.000 1.217 136 P CA -0.404 62.425 63.100 -0.451 0.000 0.783 136 P CB 0.568 32.029 31.700 -0.398 0.000 0.898 137 A N 1.569 124.311 122.820 -0.129 0.000 2.522 137 A HA 0.038 4.369 4.320 0.018 0.000 0.256 137 A C 0.460 177.968 177.584 -0.128 0.000 1.086 137 A CA -0.057 51.917 52.037 -0.104 0.000 0.763 137 A CB -0.479 18.494 19.000 -0.044 0.000 1.024 137 A HN 0.564 nan 8.150 nan 0.000 0.502 138 D N 2.366 122.663 120.400 -0.171 0.000 2.401 138 D HA 0.045 4.696 4.640 0.018 0.000 0.254 138 D C 0.941 177.082 176.300 -0.265 0.000 1.192 138 D CA 0.265 54.084 54.000 -0.301 0.000 0.885 138 D CB 0.692 41.131 40.800 -0.601 0.000 1.147 138 D HN 0.555 nan 8.370 nan 0.000 0.478 139 K N 1.238 121.524 120.400 -0.191 0.000 2.362 139 K HA -0.106 4.225 4.320 0.018 0.000 0.200 139 K C 1.914 178.446 176.600 -0.113 0.000 1.046 139 K CA 0.841 57.062 56.287 -0.108 0.000 0.952 139 K CB 0.146 32.600 32.500 -0.075 0.000 0.753 139 K HN 0.416 nan 8.250 nan 0.000 0.466 140 S N -0.202 115.358 115.700 -0.234 0.000 2.474 140 S HA -0.121 4.360 4.470 0.018 0.000 0.235 140 S C 1.191 175.778 174.600 -0.022 0.000 0.997 140 S CA 0.613 58.707 58.200 -0.178 0.000 0.949 140 S CB -0.220 62.830 63.200 -0.252 0.000 0.766 140 S HN 0.239 nan 8.310 nan 0.000 0.517 141 Y N 1.299 121.606 120.300 0.011 0.000 2.468 141 Y HA 0.552 5.112 4.550 0.017 0.000 0.268 141 Y C 0.381 176.311 175.900 0.050 0.000 1.177 141 Y CA -1.380 56.745 58.100 0.041 0.000 1.265 141 Y CB -0.310 38.148 38.460 -0.002 0.000 1.103 141 Y HN 0.228 nan 8.280 nan 0.000 0.522 142 L N 0.661 121.976 121.223 0.153 0.000 2.356 142 L HA 0.343 4.694 4.340 0.018 0.000 0.277 142 L C -0.629 176.289 176.870 0.080 0.000 0.996 142 L CA -0.796 54.114 54.840 0.116 0.000 0.822 142 L CB 1.760 43.873 42.059 0.089 0.000 1.256 142 L HN -0.182 nan 8.230 nan 0.000 0.413 143 D N 2.829 123.275 120.400 0.076 0.000 2.485 143 D HA 0.448 5.099 4.640 0.018 0.000 0.221 143 D C 0.847 177.168 176.300 0.034 0.000 1.112 143 D CA 0.786 54.815 54.000 0.048 0.000 0.911 143 D CB 0.869 41.696 40.800 0.045 0.000 1.019 143 D HN 0.727 nan 8.370 nan 0.000 0.516 144 G N 4.102 112.919 108.800 0.028 0.000 2.675 144 G HA2 -0.332 3.639 3.960 0.018 0.000 0.312 144 G HA3 -0.332 3.639 3.960 0.018 0.000 0.312 144 G C 0.998 175.924 174.900 0.043 0.000 1.186 144 G CA 0.685 45.797 45.100 0.020 0.000 0.965 144 G HN 0.870 nan 8.290 nan 0.000 0.548 145 I N -1.006 119.579 120.570 0.025 0.000 3.974 145 I HA 0.467 4.648 4.170 0.018 0.000 0.334 145 I C 0.292 176.475 176.117 0.111 0.000 1.437 145 I CA 0.246 61.597 61.300 0.085 0.000 1.113 145 I CB 0.668 38.647 38.000 -0.036 0.000 1.063 145 I HN 0.183 nan 8.210 nan 0.000 0.400 146 T N 3.129 117.720 114.554 0.063 0.000 2.762 146 T HA 0.627 4.988 4.350 0.018 0.000 0.303 146 T C 0.527 175.291 174.700 0.107 0.000 0.977 146 T CA -0.334 61.804 62.100 0.063 0.000 0.961 146 T CB 1.077 69.956 68.868 0.020 0.000 0.944 146 T HN 0.384 nan 8.240 nan 0.000 0.481 147 A N 4.351 127.256 122.820 0.142 0.000 2.477 147 A HA 0.330 4.661 4.320 0.018 0.000 0.246 147 A C 0.350 178.033 177.584 0.165 0.000 1.078 147 A CA -0.222 51.923 52.037 0.181 0.000 0.770 147 A CB 0.188 19.326 19.000 0.229 0.000 1.011 147 A HN 0.768 nan 8.150 nan 0.000 0.494 148 K N 2.562 123.074 120.400 0.186 0.000 2.316 148 K HA 0.475 4.806 4.320 0.018 0.000 0.267 148 K C -0.983 175.701 176.600 0.140 0.000 1.025 148 K CA -0.331 56.043 56.287 0.145 0.000 0.896 148 K CB 1.054 33.642 32.500 0.146 0.000 1.124 148 K HN 0.502 nan 8.250 nan 0.000 0.451 149 I N 1.956 122.575 120.570 0.081 0.000 2.603 149 I HA 0.249 4.430 4.170 0.018 0.000 0.300 149 I C 0.504 176.582 176.117 -0.066 0.000 1.017 149 I CA -0.729 60.583 61.300 0.021 0.000 1.098 149 I CB 1.682 39.708 38.000 0.044 0.000 1.279 149 I HN 0.573 nan 8.210 nan 0.000 0.437 150 S N 4.921 120.569 115.700 -0.087 0.000 2.578 150 S HA 0.652 5.133 4.470 0.018 0.000 0.301 150 S C -1.097 173.478 174.600 -0.041 0.000 1.091 150 S CA -0.654 57.505 58.200 -0.068 0.000 1.032 150 S CB 2.020 65.186 63.200 -0.057 0.000 1.064 150 S HN 0.536 nan 8.310 nan 0.000 0.508 151 Y N 1.441 121.649 120.300 -0.153 0.000 2.326 151 Y HA 0.673 5.234 4.550 0.018 0.000 0.329 151 Y C -0.558 175.367 175.900 0.042 0.000 0.973 151 Y CA -0.434 57.611 58.100 -0.092 0.000 1.162 151 Y CB 0.952 39.302 38.460 -0.182 0.000 1.147 151 Y HN 0.979 nan 8.280 nan 0.000 0.456 152 K N 3.754 124.000 120.400 -0.257 0.000 2.562 152 K HA 0.528 4.859 4.320 0.018 0.000 0.267 152 K C -1.654 174.616 176.600 -0.550 0.000 0.938 152 K CA -0.705 55.418 56.287 -0.274 0.000 0.840 152 K CB 1.708 34.117 32.500 -0.152 0.000 1.390 152 K HN 0.645 nan 8.250 nan 0.000 0.428 153 S N 0.948 116.195 115.700 -0.756 0.000 2.472 153 S HA 0.569 5.050 4.470 0.018 0.000 0.303 153 S C -0.801 173.644 174.600 -0.259 0.000 1.099 153 S CA -0.498 57.328 58.200 -0.623 0.000 1.077 153 S CB 1.718 64.390 63.200 -0.879 0.000 1.031 153 S HN 0.442 nan 8.310 nan 0.000 0.487 154 T N 3.715 118.186 114.554 -0.139 0.000 2.824 154 T HA 0.312 4.673 4.350 0.018 0.000 0.282 154 T C -0.434 174.287 174.700 0.036 0.000 0.993 154 T CA -0.484 61.604 62.100 -0.020 0.000 0.967 154 T CB 0.604 69.466 68.868 -0.010 0.000 0.960 154 T HN 0.749 nan 8.240 nan 0.000 0.441 155 W N 6.125 127.379 121.300 -0.078 0.000 2.391 155 W HA 0.053 4.723 4.660 0.018 0.000 0.339 155 W C -1.841 174.646 176.519 -0.053 0.000 1.252 155 W CA -0.952 56.357 57.345 -0.061 0.000 1.304 155 W CB 0.607 30.038 29.460 -0.049 0.000 1.179 155 W HN 0.472 nan 8.180 nan 0.000 0.567 156 P HA 0.184 nan 4.420 nan 0.000 0.262 156 P C -0.294 176.644 177.300 -0.604 0.000 1.651 156 P CA 0.239 62.678 63.100 -1.102 0.000 1.119 156 P CB 0.123 31.232 31.700 -0.985 0.000 1.552 157 L N 0.334 121.358 121.223 -0.333 0.000 2.387 157 L HA 0.352 4.703 4.340 0.018 0.000 0.266 157 L C 1.087 177.877 176.870 -0.132 0.000 1.059 157 L CA -1.042 53.672 54.840 -0.209 0.000 0.801 157 L CB 0.620 42.595 42.059 -0.139 0.000 1.223 157 L HN -0.053 nan 8.230 nan 0.000 0.456 158 D N -1.541 118.852 120.400 -0.012 0.000 2.376 158 D HA 0.068 4.719 4.640 0.018 0.000 0.268 158 D C -0.120 176.169 176.300 -0.019 0.000 1.252 158 D CA -0.093 53.928 54.000 0.036 0.000 1.041 158 D CB 0.061 40.958 40.800 0.162 0.000 1.109 158 D HN 0.331 nan 8.370 nan 0.000 0.552 159 H N -1.463 117.552 119.070 -0.091 0.000 2.679 159 H HA 0.394 4.961 4.556 0.018 0.000 0.369 159 H C 0.136 175.278 175.328 -0.309 0.000 1.178 159 H CA 0.172 56.041 56.048 -0.299 0.000 1.419 159 H CB 0.631 30.050 29.762 -0.571 0.000 1.458 159 H HN 0.447 nan 8.280 nan 0.000 0.605 160 E N 1.559 121.603 120.200 -0.259 0.000 2.412 160 E HA 0.387 4.748 4.350 0.018 0.000 0.279 160 E C -1.404 175.098 176.600 -0.163 0.000 0.984 160 E CA -0.865 55.354 56.400 -0.302 0.000 0.788 160 E CB 1.618 31.034 29.700 -0.473 0.000 1.277 160 E HN 0.285 nan 8.360 nan 0.000 0.455 161 L N 0.394 121.549 121.223 -0.113 0.000 2.439 161 L HA 0.796 5.147 4.340 0.018 0.000 0.259 161 L C 0.563 177.297 176.870 -0.226 0.000 1.129 161 L CA -0.294 54.488 54.840 -0.096 0.000 0.803 161 L CB 1.193 43.242 42.059 -0.017 0.000 1.161 161 L HN 0.865 nan 8.230 nan 0.000 0.462 162 G N -0.214 108.411 108.800 -0.292 0.000 2.608 162 G HA2 0.533 4.504 3.960 0.018 0.000 0.291 162 G HA3 0.533 4.504 3.960 0.018 0.000 0.291 162 G C -1.674 172.913 174.900 -0.522 0.000 1.425 162 G CA -0.670 44.156 45.100 -0.457 0.000 0.787 162 G HN 0.258 nan 8.290 nan 0.000 0.484 163 F N 0.159 119.942 119.950 -0.279 0.000 2.385 163 F HA 0.700 5.239 4.527 0.021 0.000 0.336 163 F C 0.903 176.411 175.800 -0.488 0.000 1.100 163 F CA -0.443 57.214 58.000 -0.572 0.000 1.116 163 F CB 2.432 40.628 39.000 -1.340 0.000 1.166 163 F HN 0.455 nan 8.300 nan 0.000 0.511 164 T N -0.564 113.942 114.554 -0.081 0.000 2.900 164 T HA 0.253 4.614 4.350 0.018 0.000 0.303 164 T C 0.643 175.499 174.700 0.261 0.000 1.142 164 T CA -0.241 61.913 62.100 0.089 0.000 1.007 164 T CB 1.465 70.361 68.868 0.047 0.000 1.156 164 T HN 0.767 nan 8.240 nan 0.000 0.490 165 T N 0.284 114.993 114.554 0.259 0.000 3.088 165 T HA 0.195 4.556 4.350 0.018 0.000 0.259 165 T C 0.848 175.621 174.700 0.123 0.000 1.122 165 T CA 0.065 62.288 62.100 0.204 0.000 1.095 165 T CB -0.077 68.880 68.868 0.150 0.000 0.930 165 T HN 0.386 nan 8.240 nan 0.000 0.508 166 S N 2.072 117.830 115.700 0.098 0.000 2.549 166 S HA 0.617 5.098 4.470 0.018 0.000 0.279 166 S C 0.645 175.279 174.600 0.057 0.000 1.321 166 S CA -0.639 57.599 58.200 0.063 0.000 1.054 166 S CB 0.646 63.873 63.200 0.046 0.000 0.899 166 S HN 0.767 nan 8.310 nan 0.000 0.497 167 A N 2.741 125.588 122.820 0.044 0.000 2.520 167 A HA 0.556 4.887 4.320 0.018 0.000 0.235 167 A C 0.835 178.433 177.584 0.024 0.000 1.065 167 A CA 0.256 52.314 52.037 0.035 0.000 0.764 167 A CB -0.216 18.800 19.000 0.027 0.000 1.002 167 A HN 0.932 nan 8.150 nan 0.000 0.502 168 G N 0.882 109.694 108.800 0.020 0.000 3.105 168 G HA2 0.616 4.587 3.960 0.018 0.000 0.277 168 G HA3 0.616 4.587 3.960 0.018 0.000 0.277 168 G C -0.968 173.934 174.900 0.004 0.000 1.375 168 G CA -0.677 44.425 45.100 0.003 0.000 0.962 168 G HN 0.583 nan 8.290 nan 0.000 0.541 169 K N 0.041 120.438 120.400 -0.006 0.000 2.166 169 K HA 0.496 4.827 4.320 0.018 0.000 0.245 169 K C -0.304 176.312 176.600 0.026 0.000 0.967 169 K CA -0.463 55.827 56.287 0.004 0.000 0.863 169 K CB 2.014 34.510 32.500 -0.005 0.000 1.107 169 K HN 0.589 nan 8.250 nan 0.000 0.436 170 Q N 1.107 120.927 119.800 0.034 0.000 2.297 170 Q HA 0.401 4.752 4.340 0.018 0.000 0.269 170 Q C -0.810 175.226 176.000 0.059 0.000 1.051 170 Q CA -0.965 54.873 55.803 0.057 0.000 0.869 170 Q CB 1.951 30.707 28.738 0.031 0.000 1.346 170 Q HN 0.306 nan 8.270 nan 0.000 0.457 171 Q N 0.207 120.054 119.800 0.080 0.000 2.451 171 Q HA 0.448 4.799 4.340 0.018 0.000 0.281 171 Q C -2.607 173.402 176.000 0.015 0.000 1.099 171 Q CA -2.081 53.756 55.803 0.057 0.000 0.806 171 Q CB 1.356 30.162 28.738 0.113 0.000 1.419 171 Q HN 0.273 nan 8.270 nan 0.000 0.427 172 P HA 0.018 nan 4.420 nan 0.000 0.267 172 P C -1.196 176.061 177.300 -0.072 0.000 1.209 172 P CA -0.264 62.825 63.100 -0.019 0.000 0.763 172 P CB 0.346 32.046 31.700 -0.000 0.000 0.816 173 L N 5.815 126.996 121.223 -0.069 0.000 2.264 173 L HA 0.546 4.897 4.340 0.018 0.000 0.289 173 L C -0.776 175.996 176.870 -0.163 0.000 1.044 173 L CA -0.508 54.260 54.840 -0.120 0.000 0.807 173 L CB 0.540 42.577 42.059 -0.036 0.000 1.192 173 L HN 0.191 nan 8.230 nan 0.000 0.425 174 I N 4.253 124.651 120.570 -0.287 0.000 2.406 174 I HA 0.399 4.580 4.170 0.018 0.000 0.290 174 I C -0.481 175.460 176.117 -0.292 0.000 0.999 174 I CA -0.054 61.024 61.300 -0.370 0.000 1.124 174 I CB 1.580 39.167 38.000 -0.689 0.000 1.289 174 I HN 0.704 nan 8.210 nan 0.000 0.441 175 Q N 6.314 125.961 119.800 -0.254 0.000 2.230 175 Q HA 0.089 4.440 4.340 0.018 0.000 0.248 175 Q C 0.508 176.416 176.000 -0.154 0.000 0.915 175 Q CA -0.473 55.215 55.803 -0.190 0.000 0.900 175 Q CB 1.448 30.104 28.738 -0.137 0.000 1.229 175 Q HN 0.839 nan 8.270 nan 0.000 0.439 176 W N 2.756 123.865 121.300 -0.320 0.000 2.305 176 W HA -0.286 4.384 4.660 0.017 0.000 0.308 176 W C 0.415 176.824 176.519 -0.184 0.000 1.226 176 W CA 2.229 59.436 57.345 -0.230 0.000 1.253 176 W CB 0.300 29.610 29.460 -0.250 0.000 1.146 176 W HN 0.794 nan 8.180 nan 0.000 0.507 177 E N -0.086 120.106 120.200 -0.013 0.000 2.338 177 E HA -0.201 4.160 4.350 0.018 0.000 0.197 177 E C 1.946 178.475 176.600 -0.120 0.000 1.007 177 E CA 1.265 57.627 56.400 -0.063 0.000 0.849 177 E CB -0.427 29.273 29.700 -0.001 0.000 0.774 177 E HN 0.482 nan 8.360 nan 0.000 0.506 178 Q N -0.708 118.999 119.800 -0.156 0.000 2.319 178 Q HA 0.227 4.578 4.340 0.018 0.000 0.209 178 Q C 0.222 176.122 176.000 -0.167 0.000 0.884 178 Q CA -0.181 55.541 55.803 -0.135 0.000 0.938 178 Q CB 0.431 29.088 28.738 -0.136 0.000 1.098 178 Q HN 0.275 nan 8.270 nan 0.000 0.517 179 M N 1.202 120.624 119.600 -0.296 0.000 2.198 179 M HA 0.068 4.559 4.480 0.018 0.000 0.315 179 M C 0.711 177.000 176.300 -0.017 0.000 1.134 179 M CA 0.007 55.140 55.300 -0.278 0.000 1.171 179 M CB 0.642 32.982 32.600 -0.432 0.000 1.413 179 M HN 0.063 nan 8.290 nan 0.000 0.467 180 T N -1.256 113.444 114.554 0.244 0.000 2.856 180 T HA 0.020 4.381 4.350 0.018 0.000 0.306 180 T C 0.632 175.319 174.700 -0.022 0.000 1.062 180 T CA -0.642 61.531 62.100 0.122 0.000 1.083 180 T CB 0.925 69.891 68.868 0.164 0.000 0.984 180 T HN 0.680 nan 8.240 nan 0.000 0.542 181 Q N 1.320 121.089 119.800 -0.051 0.000 2.124 181 Q HA 0.012 4.363 4.340 0.018 0.000 0.202 181 Q C 2.381 178.340 176.000 -0.068 0.000 0.977 181 Q CA 2.063 57.808 55.803 -0.096 0.000 0.850 181 Q CB -1.089 27.609 28.738 -0.066 0.000 0.901 181 Q HN 0.934 nan 8.270 nan 0.000 0.429 182 A N 0.047 122.857 122.820 -0.015 0.000 1.933 182 A HA -0.078 4.253 4.320 0.018 0.000 0.218 182 A C 2.244 179.840 177.584 0.021 0.000 1.175 182 A CA 1.875 53.913 52.037 0.002 0.000 0.628 182 A CB -1.039 17.968 19.000 0.013 0.000 0.814 182 A HN 0.490 nan 8.150 nan 0.000 0.444 183 A N -0.378 122.481 122.820 0.065 0.000 1.898 183 A HA -0.104 4.227 4.320 0.018 0.000 0.216 183 A C 2.241 179.803 177.584 -0.037 0.000 1.181 183 A CA 1.333 53.438 52.037 0.113 0.000 0.620 183 A CB -0.439 18.764 19.000 0.338 0.000 0.819 183 A HN 0.527 nan 8.150 nan 0.000 0.442 184 R N -0.230 120.121 120.500 -0.248 0.000 2.091 184 R HA -0.137 4.214 4.340 0.018 0.000 0.238 184 R C 1.636 177.854 176.300 -0.136 0.000 1.136 184 R CA 1.568 57.359 56.100 -0.516 0.000 0.959 184 R CB -0.446 29.303 30.300 -0.918 0.000 0.856 184 R HN 0.474 nan 8.270 nan 0.000 0.437 185 D N 0.450 120.802 120.400 -0.080 0.000 2.117 185 D HA -0.134 4.517 4.640 0.018 0.000 0.197 185 D C 1.795 178.105 176.300 0.016 0.000 0.987 185 D CA 1.578 55.571 54.000 -0.011 0.000 0.829 185 D CB -0.257 40.533 40.800 -0.016 0.000 0.961 185 D HN 0.250 nan 8.370 nan 0.000 0.460 186 A N 0.567 123.400 122.820 0.021 0.000 1.898 186 A HA -0.088 4.243 4.320 0.018 0.000 0.216 186 A C 2.388 180.011 177.584 0.066 0.000 1.181 186 A CA 0.780 52.839 52.037 0.036 0.000 0.620 186 A CB -0.727 18.305 19.000 0.054 0.000 0.819 186 A HN 0.204 nan 8.150 nan 0.000 0.442 187 L N -0.849 120.431 121.223 0.095 0.000 2.141 187 L HA -0.172 4.179 4.340 0.018 0.000 0.209 187 L C 2.600 179.491 176.870 0.034 0.000 1.094 187 L CA 1.603 56.500 54.840 0.095 0.000 0.763 187 L CB -0.337 41.779 42.059 0.095 0.000 0.908 187 L HN 0.495 nan 8.230 nan 0.000 0.437 188 E N 0.291 120.537 120.200 0.076 0.000 2.107 188 E HA -0.175 4.186 4.350 0.018 0.000 0.191 188 E C 2.170 178.768 176.600 -0.004 0.000 0.982 188 E CA 1.606 58.025 56.400 0.033 0.000 0.809 188 E CB 0.054 29.804 29.700 0.083 0.000 0.756 188 E HN 0.413 nan 8.360 nan 0.000 0.459 189 S N -1.663 114.036 115.700 -0.000 0.000 2.503 189 S HA 0.130 4.611 4.470 0.018 0.000 0.215 189 S C 0.776 175.343 174.600 -0.055 0.000 1.003 189 S CA -0.111 58.076 58.200 -0.023 0.000 0.910 189 S CB -0.116 63.073 63.200 -0.019 0.000 0.790 189 S HN 0.047 nan 8.310 nan 0.000 0.514 190 T N 3.563 118.070 114.554 -0.079 0.000 2.884 190 T HA 0.223 4.584 4.350 0.018 0.000 0.298 190 T C -0.643 173.900 174.700 -0.262 0.000 0.998 190 T CA -0.092 61.871 62.100 -0.228 0.000 1.124 190 T CB 0.837 69.468 68.868 -0.395 0.000 0.931 190 T HN 0.208 nan 8.240 nan 0.000 0.531 191 D N 1.821 122.058 120.400 -0.272 0.000 2.336 191 D HA 0.139 4.790 4.640 0.018 0.000 0.249 191 D C -0.314 175.813 176.300 -0.288 0.000 1.213 191 D CA -0.552 53.346 54.000 -0.169 0.000 0.870 191 D CB 0.157 40.908 40.800 -0.082 0.000 1.076 191 D HN 0.402 nan 8.370 nan 0.000 0.483 192 F N 2.367 122.300 119.950 -0.028 0.000 2.660 192 F HA 0.268 4.806 4.527 0.019 0.000 0.297 192 F C 1.914 177.806 175.800 0.154 0.000 1.132 192 F CA 0.243 58.194 58.000 -0.081 0.000 1.372 192 F CB 0.208 39.221 39.000 0.020 0.000 1.003 192 F HN 0.626 nan 8.300 nan 0.000 0.524 193 G N 1.141 110.085 108.800 0.240 0.000 2.574 193 G HA2 -0.419 3.552 3.960 0.018 0.000 0.301 193 G HA3 -0.419 3.552 3.960 0.018 0.000 0.301 193 G C 1.334 176.336 174.900 0.170 0.000 1.166 193 G CA 0.568 45.796 45.100 0.214 0.000 0.971 193 G HN 0.341 nan 8.290 nan 0.000 0.542 194 N N 2.122 120.914 118.700 0.154 0.000 2.381 194 N HA 0.196 4.947 4.740 0.018 0.000 0.182 194 N C 1.138 176.686 175.510 0.064 0.000 1.025 194 N CA 0.789 53.850 53.050 0.019 0.000 0.888 194 N CB -0.063 38.289 38.487 -0.224 0.000 0.965 194 N HN 0.855 nan 8.380 nan 0.000 0.438 195 A N 0.660 123.606 122.820 0.209 0.000 2.294 195 A HA 0.525 4.856 4.320 0.018 0.000 0.330 195 A C -0.415 177.333 177.584 0.273 0.000 1.133 195 A CA -0.517 51.686 52.037 0.276 0.000 0.836 195 A CB 0.825 20.075 19.000 0.416 0.000 1.190 195 A HN 0.126 nan 8.150 nan 0.000 0.492 196 N N 0.361 119.162 118.700 0.168 0.000 2.310 196 N HA 0.285 5.036 4.740 0.018 0.000 0.292 196 N C -1.228 174.008 175.510 -0.457 0.000 1.049 196 N CA -0.477 52.538 53.050 -0.059 0.000 0.849 196 N CB 2.067 40.518 38.487 -0.061 0.000 1.532 196 N HN 0.331 nan 8.380 nan 0.000 0.479 197 V N 3.835 123.205 119.914 -0.906 0.000 2.509 197 V HA 0.039 4.170 4.120 0.018 0.000 0.297 197 V C -1.118 174.434 176.094 -0.903 0.000 1.014 197 V CA -0.214 61.159 62.300 -1.545 0.000 1.127 197 V CB 0.576 31.548 31.823 -1.419 0.000 0.925 197 V HN 0.620 nan 8.190 nan 0.000 0.480 198 P HA 0.103 nan 4.420 nan 0.000 0.261 198 P C 0.280 177.489 177.300 -0.151 0.000 1.268 198 P CA 0.288 63.236 63.100 -0.253 0.000 0.833 198 P CB 0.113 31.819 31.700 0.010 0.000 1.231 199 F N -0.873 118.837 119.950 -0.400 0.000 2.764 199 F HA 0.454 4.993 4.527 0.019 0.000 0.310 199 F C 0.828 176.071 175.800 -0.928 0.000 1.124 199 F CA -1.207 56.477 58.000 -0.527 0.000 1.252 199 F CB -0.367 38.257 39.000 -0.627 0.000 1.010 199 F HN -0.268 nan 8.300 nan 0.000 0.518 200 K N 0.377 120.278 120.400 -0.832 0.000 2.711 200 K HA 0.372 4.703 4.320 0.018 0.000 0.305 200 K C 1.484 177.839 176.600 -0.409 0.000 0.974 200 K CA 0.264 56.111 56.287 -0.733 0.000 1.394 200 K CB -0.653 31.567 32.500 -0.467 0.000 1.670 200 K HN 0.014 nan 8.250 nan 0.000 0.748 201 S N 0.397 115.973 115.700 -0.208 0.000 2.507 201 S HA -0.133 4.348 4.470 0.018 0.000 0.235 201 S C 1.177 175.724 174.600 -0.088 0.000 0.988 201 S CA 0.953 59.091 58.200 -0.103 0.000 0.944 201 S CB -0.941 62.230 63.200 -0.048 0.000 0.762 201 S HN 0.669 nan 8.310 nan 0.000 0.526 202 N N 0.992 119.620 118.700 -0.119 0.000 2.461 202 N HA 0.033 4.784 4.740 0.018 0.000 0.188 202 N C 0.943 176.414 175.510 -0.065 0.000 1.134 202 N CA -0.125 52.868 53.050 -0.094 0.000 0.878 202 N CB -1.100 37.320 38.487 -0.111 0.000 0.972 202 N HN 0.538 nan 8.380 nan 0.000 0.456 203 F N 1.175 120.981 119.950 -0.241 0.000 2.065 203 F HA -0.295 4.241 4.527 0.016 0.000 0.298 203 F C 2.495 178.180 175.800 -0.190 0.000 1.112 203 F CA 1.524 59.381 58.000 -0.239 0.000 1.212 203 F CB 0.076 38.887 39.000 -0.316 0.000 0.975 203 F HN 0.104 nan 8.300 nan 0.000 0.476 204 Q N 0.766 120.404 119.800 -0.271 0.000 2.124 204 Q HA -0.201 4.150 4.340 0.018 0.000 0.202 204 Q C 1.685 177.474 176.000 -0.351 0.000 0.977 204 Q CA 2.111 57.691 55.803 -0.371 0.000 0.850 204 Q CB -0.495 28.126 28.738 -0.194 0.000 0.901 204 Q HN 0.407 nan 8.270 nan 0.000 0.429 205 D N -0.439 119.825 120.400 -0.227 0.000 2.144 205 D HA -0.138 4.513 4.640 0.018 0.000 0.199 205 D C 1.571 177.769 176.300 -0.170 0.000 0.984 205 D CA 0.892 54.782 54.000 -0.183 0.000 0.834 205 D CB 0.056 40.791 40.800 -0.109 0.000 0.955 205 D HN 0.164 nan 8.370 nan 0.000 0.465 206 K N 0.480 120.788 120.400 -0.153 0.000 2.057 206 K HA -0.023 4.308 4.320 0.018 0.000 0.206 206 K C 2.383 178.870 176.600 -0.189 0.000 1.050 206 K CA 0.279 56.529 56.287 -0.062 0.000 0.935 206 K CB -0.497 32.011 32.500 0.013 0.000 0.715 206 K HN 0.260 nan 8.250 nan 0.000 0.439 207 L N 0.766 121.759 121.223 -0.383 0.000 2.042 207 L HA -0.188 4.163 4.340 0.018 0.000 0.210 207 L C 2.471 179.171 176.870 -0.283 0.000 1.076 207 L CA 0.905 55.540 54.840 -0.341 0.000 0.749 207 L CB -0.697 41.062 42.059 -0.499 0.000 0.893 207 L HN -0.099 nan 8.230 nan 0.000 0.432 208 V N 0.184 119.759 119.914 -0.564 0.000 2.332 208 V HA -0.330 3.801 4.120 0.018 0.000 0.248 208 V C 2.575 178.552 176.094 -0.195 0.000 1.055 208 V CA 2.072 63.994 62.300 -0.630 0.000 1.038 208 V CB -0.545 30.956 31.823 -0.537 0.000 0.651 208 V HN 0.456 nan 8.190 nan 0.000 0.450 209 K N 0.136 120.475 120.400 -0.103 0.000 2.148 209 K HA -0.086 4.245 4.320 0.018 0.000 0.204 209 K C 2.015 178.621 176.600 0.010 0.000 1.050 209 K CA 1.340 57.653 56.287 0.043 0.000 0.942 209 K CB -0.219 32.389 32.500 0.180 0.000 0.724 209 K HN 0.446 nan 8.250 nan 0.000 0.446 210 A N 0.560 123.228 122.820 -0.254 0.000 2.119 210 A HA 0.034 4.365 4.320 0.018 0.000 0.216 210 A C 0.667 178.298 177.584 0.079 0.000 1.152 210 A CA -0.171 51.575 52.037 -0.486 0.000 0.708 210 A CB -0.399 18.145 19.000 -0.761 0.000 0.805 210 A HN 0.383 nan 8.150 nan 0.000 0.460 211 F N 0.744 120.635 119.950 -0.100 0.000 2.595 211 F HA 0.207 4.741 4.527 0.013 0.000 0.359 211 F C 0.635 176.135 175.800 -0.499 0.000 1.147 211 F CA -0.190 57.500 58.000 -0.517 0.000 1.341 211 F CB 0.478 39.222 39.000 -0.426 0.000 1.104 211 F HN 0.331 nan 8.300 nan 0.000 0.603 212 F N 2.774 121.744 119.950 -1.633 0.000 2.873 212 F HA 0.315 4.851 4.527 0.014 0.000 0.289 212 F C 0.729 175.897 175.800 -1.054 0.000 1.206 212 F CA -0.986 56.314 58.000 -1.167 0.000 1.401 212 F CB -1.330 36.874 39.000 -1.325 0.000 0.996 212 F HN 0.353 nan 8.300 nan 0.000 0.511 213 Q N 0.000 119.329 119.800 -0.784 0.000 2.315 213 Q HA 0.000 4.351 4.340 0.018 0.000 0.214 213 Q CA 0.000 55.596 55.803 -0.344 0.000 1.022 213 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 213 Q HN 0.000 nan 8.270 nan 0.000 0.481