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 2hpc_1_F DATA FIRST_RESID 92 DATA SEQUENCE EIMKYEASIL THDSSIRYLQ EIYNSNNQKI VNLKEKVAQL EAQCQEPCKD DATA SEQUENCE TVQIHDITGK DcQDIANKGA KQSGLYFIKP LKANQQFLVY cEIDGSGNGW DATA SEQUENCE TVFQKRLDGS VDFKKNWIQY KEGFGHLSPT GTTEFWLGNE KIHLISTQSA DATA SEQUENCE IPYALRVELE DWNGRTSTAD YAMFKVGPEA DKYRLTYAYF AGGDAGDAFD DATA SEQUENCE GFDFGDDPSD KFFTSHNGMQ FSTWDNDNDK FEGNcAEQDG SGWWMNKcHA DATA SEQUENCE GHLNGVYYQG GTYSKASTPN GYDNGIIWAT WKTRWYSMKK TTMKIIPFNR 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 92 E HA 0.000 nan 4.350 nan 0.000 0.291 92 E C 0.000 176.621 176.600 0.034 0.000 1.382 92 E CA 0.000 56.421 56.400 0.035 0.000 0.976 92 E CB 0.000 29.712 29.700 0.020 0.000 0.812 93 I N 1.997 122.574 120.570 0.011 0.000 2.227 93 I HA -0.230 3.940 4.170 0.000 0.000 0.250 93 I C 1.179 177.284 176.117 -0.020 0.000 1.087 93 I CA 1.078 62.373 61.300 -0.010 0.000 1.352 93 I CB -0.216 37.767 38.000 -0.028 0.000 1.043 93 I HN 0.417 nan 8.210 nan 0.000 0.425 94 M N 1.521 121.118 119.600 -0.004 0.000 3.447 94 M HA -0.053 4.428 4.480 0.000 0.000 0.217 94 M C 0.918 177.361 176.300 0.237 0.000 1.597 94 M CA 0.542 55.839 55.300 -0.006 0.000 1.695 94 M CB -0.970 31.721 32.600 0.153 0.000 1.196 94 M HN -0.018 nan 8.290 nan 0.000 0.538 95 K N 1.693 122.178 120.400 0.141 0.000 2.520 95 K HA 0.008 4.329 4.320 0.000 0.000 0.205 95 K C 0.930 177.671 176.600 0.236 0.000 1.035 95 K CA 0.249 56.632 56.287 0.161 0.000 1.188 95 K CB -0.307 32.234 32.500 0.068 0.000 0.894 95 K HN 0.385 nan 8.250 nan 0.000 0.497 96 Y N -0.612 119.676 120.300 -0.021 0.000 2.574 96 Y HA 0.097 4.647 4.550 0.000 0.000 0.294 96 Y C 0.222 176.099 175.900 -0.038 0.000 1.142 96 Y CA 0.169 58.251 58.100 -0.030 0.000 1.314 96 Y CB -1.107 37.335 38.460 -0.030 0.000 0.991 96 Y HN 0.146 nan 8.280 nan 0.000 0.555 97 E N 0.618 120.827 120.200 0.016 0.000 2.379 97 E HA 0.374 4.724 4.350 0.000 0.000 0.209 97 E C 0.837 177.423 176.600 -0.022 0.000 1.284 97 E CA 0.432 56.778 56.400 -0.091 0.000 1.333 97 E CB -0.178 29.459 29.700 -0.106 0.000 1.307 97 E HN 0.604 nan 8.360 nan 0.000 0.441 98 A N 0.114 122.940 122.820 0.011 0.000 2.726 98 A HA -0.014 4.306 4.320 0.000 0.000 0.192 98 A C 1.448 179.039 177.584 0.012 0.000 1.412 98 A CA -0.142 51.902 52.037 0.012 0.000 1.073 98 A CB 0.103 19.120 19.000 0.028 0.000 1.331 98 A HN 0.202 nan 8.150 nan 0.000 0.537 99 S N 0.535 116.250 115.700 0.026 0.000 2.701 99 S HA 0.176 4.646 4.470 0.000 0.000 0.220 99 S C 0.465 175.048 174.600 -0.028 0.000 0.954 99 S CA -0.031 58.181 58.200 0.021 0.000 0.936 99 S CB -0.638 62.602 63.200 0.067 0.000 0.777 99 S HN 0.250 nan 8.310 nan 0.000 0.518 100 I N 3.078 123.611 120.570 -0.062 0.000 2.268 100 I HA 0.201 4.371 4.170 0.000 0.000 0.298 100 I C 0.775 176.860 176.117 -0.053 0.000 1.185 100 I CA -0.105 61.115 61.300 -0.133 0.000 1.548 100 I CB -0.854 37.026 38.000 -0.200 0.000 1.492 100 I HN 0.419 nan 8.210 nan 0.000 0.711 101 L N 1.896 123.101 121.223 -0.029 0.000 2.556 101 L HA 0.016 4.356 4.340 0.000 0.000 0.226 101 L C 2.285 179.170 176.870 0.025 0.000 1.089 101 L CA 0.334 55.180 54.840 0.009 0.000 0.864 101 L CB -0.670 41.395 42.059 0.010 0.000 1.067 101 L HN 0.417 nan 8.230 nan 0.000 0.477 102 T N -2.324 112.225 114.554 -0.008 0.000 2.607 102 T HA -0.249 4.101 4.350 0.000 0.000 0.267 102 T C 0.864 175.649 174.700 0.142 0.000 1.049 102 T CA 1.092 63.208 62.100 0.027 0.000 1.162 102 T CB -0.912 67.931 68.868 -0.042 0.000 0.863 102 T HN 0.376 nan 8.240 nan 0.000 0.424 103 H N 1.972 121.042 119.070 0.001 0.000 3.157 103 H HA 0.363 4.919 4.556 0.000 0.000 0.260 103 H C 0.559 175.893 175.328 0.010 0.000 1.232 103 H CA -0.117 55.932 56.048 0.002 0.000 1.488 103 H CB 0.327 30.087 29.762 -0.003 0.000 1.548 103 H HN 0.513 nan 8.280 nan 0.000 0.487 104 D N 0.282 120.762 120.400 0.133 0.000 1.298 104 D HA -0.195 4.445 4.640 0.000 0.000 0.778 104 D C 1.753 178.101 176.300 0.081 0.000 0.730 104 D CA 0.810 54.861 54.000 0.084 0.000 0.714 104 D CB -0.764 40.077 40.800 0.068 0.000 3.060 104 D HN 0.315 nan 8.370 nan 0.000 0.233 105 S N -0.121 115.628 115.700 0.082 0.000 2.343 105 S HA -0.109 4.362 4.470 0.000 0.000 0.219 105 S C 1.999 176.666 174.600 0.112 0.000 1.033 105 S CA 2.708 60.961 58.200 0.087 0.000 1.014 105 S CB -0.703 62.540 63.200 0.072 0.000 0.915 105 S HN 0.335 nan 8.310 nan 0.000 0.435 106 S N 1.221 116.978 115.700 0.094 0.000 2.368 106 S HA -0.138 4.332 4.470 0.000 0.000 0.226 106 S C 1.776 176.441 174.600 0.109 0.000 1.044 106 S CA 1.672 59.914 58.200 0.070 0.000 1.062 106 S CB -0.689 62.535 63.200 0.040 0.000 0.931 106 S HN 0.670 nan 8.310 nan 0.000 0.440 107 I N 0.696 121.311 120.570 0.075 0.000 2.493 107 I HA -0.150 4.020 4.170 0.000 0.000 0.254 107 I C 2.212 178.384 176.117 0.091 0.000 1.160 107 I CA 1.319 62.657 61.300 0.064 0.000 1.445 107 I CB -0.119 37.898 38.000 0.028 0.000 1.086 107 I HN 0.211 nan 8.210 nan 0.000 0.433 108 R N -0.435 120.127 120.500 0.103 0.000 2.148 108 R HA -0.175 4.165 4.340 0.000 0.000 0.223 108 R C 2.212 178.584 176.300 0.120 0.000 1.088 108 R CA 1.434 57.590 56.100 0.093 0.000 0.985 108 R CB -0.440 29.907 30.300 0.080 0.000 0.880 108 R HN 0.482 nan 8.270 nan 0.000 0.451 109 Y N 1.642 121.958 120.300 0.026 0.000 2.145 109 Y HA -0.179 4.371 4.550 0.000 0.000 0.286 109 Y C 1.854 177.773 175.900 0.031 0.000 1.145 109 Y CA 1.466 59.582 58.100 0.026 0.000 1.148 109 Y CB -0.316 38.158 38.460 0.023 0.000 0.981 109 Y HN -0.098 nan 8.280 nan 0.000 0.507 110 L N -0.041 121.344 121.223 0.270 0.000 2.017 110 L HA -0.221 4.119 4.340 0.000 0.000 0.208 110 L C 2.588 179.496 176.870 0.064 0.000 1.073 110 L CA 1.734 56.663 54.840 0.150 0.000 0.745 110 L CB -0.899 41.259 42.059 0.164 0.000 0.894 110 L HN 0.228 nan 8.230 nan 0.000 0.432 111 Q N 0.768 120.612 119.800 0.074 0.000 2.173 111 Q HA -0.256 4.084 4.340 0.000 0.000 0.208 111 Q C 1.908 177.951 176.000 0.072 0.000 0.989 111 Q CA 1.870 57.727 55.803 0.089 0.000 0.872 111 Q CB -0.089 28.689 28.738 0.066 0.000 0.909 111 Q HN 0.475 nan 8.270 nan 0.000 0.420 112 E N -0.353 119.842 120.200 -0.009 0.000 2.017 112 E HA -0.181 4.169 4.350 0.000 0.000 0.193 112 E C 2.072 178.620 176.600 -0.086 0.000 0.997 112 E CA 1.491 57.852 56.400 -0.065 0.000 0.804 112 E CB -0.274 29.343 29.700 -0.137 0.000 0.757 112 E HN 0.437 nan 8.360 nan 0.000 0.448 113 I N 0.599 121.085 120.570 -0.140 0.000 2.118 113 I HA -0.341 3.830 4.170 0.000 0.000 0.241 113 I C 2.535 178.640 176.117 -0.020 0.000 1.070 113 I CA 1.476 62.711 61.300 -0.109 0.000 1.327 113 I CB -0.547 37.385 38.000 -0.113 0.000 1.034 113 I HN 0.182 nan 8.210 nan 0.000 0.405 114 Y N 2.409 122.674 120.300 -0.057 0.000 2.062 114 Y HA -0.384 4.166 4.550 0.000 0.000 0.276 114 Y C 2.214 178.094 175.900 -0.034 0.000 1.189 114 Y CA 2.155 60.235 58.100 -0.033 0.000 1.130 114 Y CB -0.999 37.449 38.460 -0.021 0.000 0.959 114 Y HN 0.267 nan 8.280 nan 0.000 0.499 115 N N -0.886 117.679 118.700 -0.225 0.000 2.058 115 N HA -0.236 4.504 4.740 0.000 0.000 0.191 115 N C 2.111 177.487 175.510 -0.224 0.000 1.037 115 N CA 1.247 54.124 53.050 -0.288 0.000 0.848 115 N CB -0.518 37.904 38.487 -0.108 0.000 1.021 115 N HN 0.344 nan 8.380 nan 0.000 0.422 116 S N 1.339 116.954 115.700 -0.143 0.000 2.368 116 S HA -0.212 4.258 4.470 0.000 0.000 0.226 116 S C 1.640 176.168 174.600 -0.120 0.000 1.044 116 S CA 1.746 59.877 58.200 -0.114 0.000 1.062 116 S CB -0.375 62.766 63.200 -0.099 0.000 0.931 116 S HN 0.270 nan 8.310 nan 0.000 0.440 117 N N 1.850 120.473 118.700 -0.129 0.000 2.120 117 N HA -0.015 4.725 4.740 0.000 0.000 0.188 117 N C 1.548 176.967 175.510 -0.152 0.000 1.024 117 N CA 1.350 54.334 53.050 -0.111 0.000 0.852 117 N CB -0.809 37.635 38.487 -0.071 0.000 1.003 117 N HN 0.390 nan 8.380 nan 0.000 0.424 118 N N 0.366 118.904 118.700 -0.270 0.000 2.149 118 N HA -0.149 4.591 4.740 0.000 0.000 0.188 118 N C 1.669 177.084 175.510 -0.160 0.000 1.019 118 N CA 0.872 53.764 53.050 -0.263 0.000 0.857 118 N CB -0.234 37.991 38.487 -0.437 0.000 0.997 118 N HN 0.272 nan 8.380 nan 0.000 0.426 119 Q N 0.877 120.591 119.800 -0.143 0.000 2.033 119 Q HA 0.109 4.449 4.340 0.000 0.000 0.196 119 Q C 1.648 177.605 176.000 -0.073 0.000 0.970 119 Q CA 1.415 57.161 55.803 -0.095 0.000 0.828 119 Q CB -0.031 28.657 28.738 -0.084 0.000 0.895 119 Q HN 0.189 nan 8.270 nan 0.000 0.440 120 K N -0.185 120.172 120.400 -0.072 0.000 2.160 120 K HA -0.154 4.166 4.320 0.000 0.000 0.206 120 K C 1.882 178.455 176.600 -0.047 0.000 1.047 120 K CA 1.440 57.695 56.287 -0.053 0.000 0.930 120 K CB -0.197 32.273 32.500 -0.050 0.000 0.720 120 K HN 0.297 nan 8.250 nan 0.000 0.450 121 I N 0.031 120.567 120.570 -0.056 0.000 2.353 121 I HA -0.220 3.950 4.170 0.000 0.000 0.248 121 I C 2.066 178.160 176.117 -0.039 0.000 1.119 121 I CA 0.660 61.933 61.300 -0.045 0.000 1.417 121 I CB -0.149 37.820 38.000 -0.050 0.000 1.078 121 I HN -0.072 nan 8.210 nan 0.000 0.421 122 V N 1.555 121.441 119.914 -0.047 0.000 2.287 122 V HA -0.298 3.822 4.120 0.000 0.000 0.248 122 V C 2.155 178.231 176.094 -0.030 0.000 1.053 122 V CA 2.005 64.282 62.300 -0.038 0.000 1.027 122 V CB -0.815 30.983 31.823 -0.042 0.000 0.646 122 V HN 0.488 nan 8.190 nan 0.000 0.447 123 N N -0.202 118.480 118.700 -0.031 0.000 2.244 123 N HA -0.067 4.673 4.740 0.000 0.000 0.183 123 N C 1.877 177.375 175.510 -0.021 0.000 1.016 123 N CA 1.066 54.101 53.050 -0.025 0.000 0.866 123 N CB -0.213 38.259 38.487 -0.025 0.000 0.980 123 N HN 0.388 nan 8.380 nan 0.000 0.430 124 L N 1.731 122.941 121.223 -0.022 0.000 1.989 124 L HA -0.183 4.157 4.340 0.000 0.000 0.211 124 L C 2.310 179.171 176.870 -0.015 0.000 1.071 124 L CA 1.444 56.273 54.840 -0.017 0.000 0.749 124 L CB -0.197 41.852 42.059 -0.017 0.000 0.890 124 L HN 0.133 nan 8.230 nan 0.000 0.431 125 K N -0.437 119.953 120.400 -0.016 0.000 2.074 125 K HA -0.287 4.033 4.320 0.000 0.000 0.209 125 K C 1.877 178.469 176.600 -0.013 0.000 1.048 125 K CA 1.826 58.104 56.287 -0.014 0.000 0.926 125 K CB -0.260 32.231 32.500 -0.015 0.000 0.713 125 K HN 0.386 nan 8.250 nan 0.000 0.444 126 E N 1.184 121.375 120.200 -0.015 0.000 2.418 126 E HA -0.170 4.180 4.350 0.000 0.000 0.197 126 E C 1.875 178.468 176.600 -0.012 0.000 1.026 126 E CA 0.835 57.227 56.400 -0.013 0.000 0.862 126 E CB 0.241 29.932 29.700 -0.015 0.000 0.799 126 E HN 0.180 nan 8.360 nan 0.000 0.518 127 K N -0.335 120.058 120.400 -0.012 0.000 2.168 127 K HA 0.009 4.330 4.320 0.000 0.000 0.201 127 K C 1.896 178.490 176.600 -0.010 0.000 1.049 127 K CA 0.575 56.855 56.287 -0.011 0.000 0.974 127 K CB 0.279 32.773 32.500 -0.011 0.000 0.792 127 K HN -0.042 nan 8.250 nan 0.000 0.463 128 V N 1.794 121.702 119.914 -0.009 0.000 2.546 128 V HA -0.245 3.875 4.120 0.000 0.000 0.254 128 V C 2.285 178.374 176.094 -0.008 0.000 1.076 128 V CA 1.997 64.293 62.300 -0.008 0.000 1.087 128 V CB -0.620 31.198 31.823 -0.008 0.000 0.674 128 V HN 0.478 nan 8.190 nan 0.000 0.470 129 A N -0.920 121.895 122.820 -0.008 0.000 2.016 129 A HA -0.206 4.114 4.320 0.000 0.000 0.217 129 A C 2.200 179.779 177.584 -0.008 0.000 1.162 129 A CA 1.527 53.559 52.037 -0.008 0.000 0.662 129 A CB -0.324 18.671 19.000 -0.008 0.000 0.812 129 A HN 0.585 nan 8.150 nan 0.000 0.450 130 Q N -0.890 118.905 119.800 -0.008 0.000 2.083 130 Q HA -0.091 4.249 4.340 0.000 0.000 0.198 130 Q C 1.879 177.875 176.000 -0.007 0.000 0.969 130 Q CA 1.269 57.067 55.803 -0.008 0.000 0.838 130 Q CB -0.222 28.511 28.738 -0.008 0.000 0.900 130 Q HN 0.511 nan 8.270 nan 0.000 0.436 131 L N 1.357 122.576 121.223 -0.007 0.000 1.932 131 L HA -0.232 4.109 4.340 0.000 0.000 0.217 131 L C 2.176 179.042 176.870 -0.007 0.000 1.077 131 L CA 2.605 57.441 54.840 -0.007 0.000 0.765 131 L CB -1.051 41.004 42.059 -0.006 0.000 0.888 131 L HN 0.422 nan 8.230 nan 0.000 0.433 132 E N -0.779 119.418 120.200 -0.007 0.000 2.245 132 E HA -0.388 3.962 4.350 0.000 0.000 0.217 132 E C 1.890 178.486 176.600 -0.007 0.000 1.069 132 E CA 1.938 58.334 56.400 -0.006 0.000 0.877 132 E CB -0.371 29.326 29.700 -0.006 0.000 0.757 132 E HN 0.646 nan 8.360 nan 0.000 0.464 133 A N 0.115 122.931 122.820 -0.007 0.000 2.019 133 A HA -0.164 4.157 4.320 0.000 0.000 0.219 133 A C 1.893 179.472 177.584 -0.008 0.000 1.164 133 A CA 1.328 53.361 52.037 -0.007 0.000 0.644 133 A CB -0.124 18.871 19.000 -0.008 0.000 0.805 133 A HN 0.285 nan 8.150 nan 0.000 0.449 134 Q N -1.562 118.233 119.800 -0.007 0.000 2.246 134 Q HA 0.138 4.478 4.340 0.000 0.000 0.202 134 Q C 0.439 176.435 176.000 -0.007 0.000 0.883 134 Q CA 0.223 56.021 55.803 -0.008 0.000 0.952 134 Q CB 0.126 28.860 28.738 -0.007 0.000 1.078 134 Q HN 0.676 nan 8.270 nan 0.000 0.493 135 C N 0.353 119.649 119.300 -0.007 0.000 3.255 135 C HA 0.218 4.678 4.460 0.000 0.000 0.282 135 C C 1.455 176.440 174.990 -0.008 0.000 1.441 135 C CA -0.401 58.613 59.018 -0.007 0.000 1.785 135 C CB 0.306 28.042 27.740 -0.006 0.000 2.583 135 C HN 0.298 nan 8.230 nan 0.000 0.615 136 Q N 1.181 120.976 119.800 -0.008 0.000 2.415 136 Q HA 0.185 4.525 4.340 0.000 0.000 0.206 136 Q C 0.524 176.518 176.000 -0.010 0.000 0.946 136 Q CA 0.822 56.620 55.803 -0.009 0.000 0.951 136 Q CB 0.171 28.903 28.738 -0.009 0.000 1.026 136 Q HN 0.648 nan 8.270 nan 0.000 0.510 137 E N 1.014 121.207 120.200 -0.010 0.000 2.243 137 E HA 0.484 4.834 4.350 0.000 0.000 0.260 137 E C -1.869 174.724 176.600 -0.011 0.000 0.985 137 E CA -1.716 54.677 56.400 -0.012 0.000 0.858 137 E CB 0.900 30.593 29.700 -0.012 0.000 1.210 137 E HN 0.013 nan 8.360 nan 0.000 0.411 138 P HA 0.429 nan 4.420 nan 0.000 0.307 138 P C -0.572 176.720 177.300 -0.013 0.000 1.307 138 P CA -0.531 62.562 63.100 -0.013 0.000 0.814 138 P CB 0.805 32.496 31.700 -0.014 0.000 1.311 139 C N 0.148 119.441 119.300 -0.013 0.000 2.644 139 C HA 0.252 4.712 4.460 0.000 0.000 0.417 139 C C 0.932 175.913 174.990 -0.016 0.000 1.304 139 C CA -0.044 58.966 59.018 -0.013 0.000 2.035 139 C CB -0.973 26.760 27.740 -0.012 0.000 2.673 139 C HN 0.471 nan 8.230 nan 0.000 0.602 140 K N 2.614 123.004 120.400 -0.017 0.000 2.315 140 K HA 0.081 4.401 4.320 0.000 0.000 0.291 140 K C 0.113 176.700 176.600 -0.022 0.000 1.074 140 K CA 0.276 56.551 56.287 -0.020 0.000 0.936 140 K CB -0.151 32.337 32.500 -0.020 0.000 1.049 140 K HN 0.612 nan 8.250 nan 0.000 0.471 141 D N 2.225 122.610 120.400 -0.025 0.000 2.455 141 D HA -0.064 4.576 4.640 0.000 0.000 0.241 141 D C 0.636 176.919 176.300 -0.029 0.000 1.138 141 D CA 0.398 54.383 54.000 -0.026 0.000 0.877 141 D CB 1.206 41.989 40.800 -0.029 0.000 1.187 141 D HN 0.722 nan 8.370 nan 0.000 0.451 142 T N -0.961 113.579 114.554 -0.025 0.000 3.067 142 T HA 0.015 4.365 4.350 0.000 0.000 0.257 142 T C 1.040 175.724 174.700 -0.026 0.000 1.105 142 T CA -0.047 62.040 62.100 -0.023 0.000 1.104 142 T CB -0.153 68.708 68.868 -0.013 0.000 0.925 142 T HN 0.209 nan 8.240 nan 0.000 0.498 143 V N 1.041 120.938 119.914 -0.029 0.000 2.299 143 V HA 0.461 4.581 4.120 0.000 0.000 0.255 143 V C -0.443 175.623 176.094 -0.046 0.000 1.100 143 V CA -1.061 61.222 62.300 -0.028 0.000 0.938 143 V CB -0.002 31.805 31.823 -0.026 0.000 1.139 143 V HN 0.202 nan 8.190 nan 0.000 0.490 144 Q N 4.260 124.012 119.800 -0.080 0.000 2.243 144 Q HA 0.577 4.917 4.340 0.000 0.000 0.252 144 Q C -0.514 175.389 176.000 -0.161 0.000 0.909 144 Q CA -0.354 55.366 55.803 -0.139 0.000 0.922 144 Q CB 2.935 31.538 28.738 -0.224 0.000 1.215 144 Q HN 0.804 nan 8.270 nan 0.000 0.427 145 I N 3.367 123.868 120.570 -0.114 0.000 2.307 145 I HA 0.115 4.285 4.170 0.000 0.000 0.289 145 I C -0.124 175.913 176.117 -0.134 0.000 1.021 145 I CA -0.695 60.580 61.300 -0.042 0.000 1.224 145 I CB 0.489 38.587 38.000 0.163 0.000 1.376 145 I HN 0.470 nan 8.210 nan 0.000 0.470 146 H N 4.136 123.035 119.070 -0.285 0.000 3.016 146 H HA -0.070 4.486 4.556 0.000 0.000 0.345 146 H C 0.510 175.769 175.328 -0.115 0.000 1.066 146 H CA 0.520 56.406 56.048 -0.270 0.000 1.390 146 H CB 0.499 29.933 29.762 -0.547 0.000 1.344 146 H HN 0.519 nan 8.280 nan 0.000 0.605 147 D N 1.257 121.683 120.400 0.043 0.000 2.178 147 D HA -0.027 4.613 4.640 0.000 0.000 0.202 147 D C 0.083 176.428 176.300 0.075 0.000 0.974 147 D CA 0.709 54.721 54.000 0.020 0.000 0.841 147 D CB -0.009 40.790 40.800 -0.002 0.000 0.953 147 D HN 0.360 nan 8.370 nan 0.000 0.478 148 I N 0.409 121.078 120.570 0.166 0.000 2.692 148 I HA 0.126 4.296 4.170 0.000 0.000 0.284 148 I C 1.418 177.668 176.117 0.222 0.000 1.159 148 I CA -0.036 61.369 61.300 0.175 0.000 1.423 148 I CB 0.762 38.881 38.000 0.199 0.000 1.380 148 I HN -0.059 nan 8.210 nan 0.000 0.580 149 T N 1.299 115.922 114.554 0.115 0.000 2.664 149 T HA 0.981 5.331 4.350 0.000 0.000 0.232 149 T C 0.243 174.955 174.700 0.020 0.000 0.958 149 T CA -0.165 61.992 62.100 0.094 0.000 1.095 149 T CB 1.039 69.938 68.868 0.052 0.000 1.938 149 T HN 1.246 nan 8.240 nan 0.000 0.536 150 G N -0.380 108.415 108.800 -0.008 0.000 2.357 150 G HA2 0.203 4.164 3.960 0.000 0.000 0.289 150 G HA3 0.203 4.164 3.960 0.000 0.000 0.289 150 G C -0.241 174.632 174.900 -0.045 0.000 1.302 150 G CA -0.102 44.976 45.100 -0.037 0.000 0.936 150 G HN 0.670 nan 8.290 nan 0.000 0.513 151 K N -0.044 120.333 120.400 -0.038 0.000 2.211 151 K HA 0.213 4.533 4.320 0.000 0.000 0.201 151 K C 0.443 177.037 176.600 -0.010 0.000 1.052 151 K CA 1.433 57.707 56.287 -0.022 0.000 0.973 151 K CB 0.152 32.653 32.500 0.002 0.000 0.766 151 K HN 0.735 nan 8.250 nan 0.000 0.466 152 D N -2.639 117.754 120.400 -0.011 0.000 2.769 152 D HA -0.001 4.639 4.640 0.000 0.000 0.309 152 D C 0.558 176.832 176.300 -0.044 0.000 1.315 152 D CA -0.658 53.346 54.000 0.007 0.000 0.780 152 D CB 0.213 41.085 40.800 0.120 0.000 1.312 152 D HN -0.156 nan 8.370 nan 0.000 0.437 153 c N -0.376 118.196 118.600 -0.047 0.000 2.401 153 c HA -0.156 4.414 4.570 0.000 0.000 0.276 153 c C 2.475 176.461 174.090 -0.173 0.000 1.233 153 c CA 1.744 57.990 56.329 -0.139 0.000 1.753 153 c CB -1.178 41.281 42.510 -0.084 0.000 2.029 153 c HN 0.678 nan 8.230 nan 0.000 0.478 154 Q N 1.374 121.097 119.800 -0.128 0.000 2.119 154 Q HA -0.141 4.199 4.340 0.000 0.000 0.201 154 Q C 1.441 177.354 176.000 -0.144 0.000 0.972 154 Q CA 1.881 57.583 55.803 -0.168 0.000 0.847 154 Q CB -0.645 27.982 28.738 -0.186 0.000 0.903 154 Q HN 0.690 nan 8.270 nan 0.000 0.433 155 D N -1.179 119.156 120.400 -0.108 0.000 2.379 155 D HA -0.034 4.606 4.640 0.000 0.000 0.243 155 D C 0.902 177.138 176.300 -0.108 0.000 1.088 155 D CA 0.531 54.475 54.000 -0.094 0.000 0.925 155 D CB -0.015 40.748 40.800 -0.062 0.000 0.888 155 D HN 0.449 nan 8.370 nan 0.000 0.529 156 I N -0.996 119.482 120.570 -0.154 0.000 3.673 156 I HA 0.152 4.323 4.170 0.000 0.000 0.281 156 I C 2.215 178.222 176.117 -0.184 0.000 1.182 156 I CA 0.326 61.511 61.300 -0.191 0.000 1.391 156 I CB -0.252 37.541 38.000 -0.345 0.000 1.383 156 I HN -0.009 nan 8.210 nan 0.000 0.456 157 A N 1.008 123.707 122.820 -0.201 0.000 1.978 157 A HA -0.124 4.196 4.320 0.000 0.000 0.220 157 A C 1.068 178.582 177.584 -0.116 0.000 1.170 157 A CA 1.608 53.549 52.037 -0.160 0.000 0.636 157 A CB -0.557 18.346 19.000 -0.162 0.000 0.810 157 A HN 0.413 nan 8.150 nan 0.000 0.448 158 N N -0.449 118.181 118.700 -0.116 0.000 2.994 158 N HA 0.267 5.008 4.740 0.000 0.000 0.306 158 N C 0.038 175.501 175.510 -0.078 0.000 1.348 158 N CA 0.241 53.235 53.050 -0.093 0.000 1.109 158 N CB 0.473 38.900 38.487 -0.100 0.000 1.415 158 N HN 0.612 nan 8.380 nan 0.000 0.529 159 K N -0.639 119.719 120.400 -0.069 0.000 2.829 159 K HA 0.169 4.489 4.320 0.000 0.000 0.136 159 K C 0.208 176.785 176.600 -0.038 0.000 1.130 159 K CA 0.255 56.511 56.287 -0.051 0.000 1.121 159 K CB -0.374 32.093 32.500 -0.055 0.000 0.891 159 K HN 0.328 nan 8.250 nan 0.000 0.398 160 G N 0.977 109.752 108.800 -0.041 0.000 2.451 160 G HA2 0.240 4.200 3.960 0.000 0.000 0.208 160 G HA3 0.240 4.200 3.960 0.000 0.000 0.208 160 G C -0.497 174.383 174.900 -0.035 0.000 1.248 160 G CA -0.252 44.834 45.100 -0.024 0.000 0.989 160 G HN 1.304 nan 8.290 nan 0.000 0.559 161 A N -1.603 121.215 122.820 -0.003 0.000 2.202 161 A HA 0.375 4.695 4.320 0.000 0.000 0.597 161 A C 0.676 178.234 177.584 -0.043 0.000 0.318 161 A CA 1.866 53.899 52.037 -0.007 0.000 0.265 161 A CB -1.012 17.948 19.000 -0.067 0.000 3.467 161 A HN 2.620 nan 8.150 nan 0.000 0.477 162 K N 1.112 121.504 120.400 -0.013 0.000 2.521 162 K HA 0.218 4.538 4.320 0.000 0.000 0.213 162 K C 0.471 177.067 176.600 -0.007 0.000 1.223 162 K CA 1.132 57.407 56.287 -0.019 0.000 1.013 162 K CB 0.435 32.934 32.500 -0.002 0.000 1.017 162 K HN 0.779 nan 8.250 nan 0.000 0.591 163 Q N 1.360 121.160 119.800 0.000 0.000 2.274 163 Q HA 0.341 4.682 4.340 0.000 0.000 0.256 163 Q C -0.783 175.206 176.000 -0.018 0.000 0.927 163 Q CA -0.492 55.316 55.803 0.008 0.000 0.939 163 Q CB 1.616 30.392 28.738 0.063 0.000 1.201 163 Q HN 0.183 nan 8.270 nan 0.000 0.426 164 S N 1.045 116.750 115.700 0.007 0.000 2.572 164 S HA 0.631 5.101 4.470 0.000 0.000 0.279 164 S C 0.369 174.963 174.600 -0.011 0.000 1.341 164 S CA -0.001 58.179 58.200 -0.034 0.000 1.043 164 S CB 1.070 64.280 63.200 0.018 0.000 0.887 164 S HN 0.901 nan 8.310 nan 0.000 0.516 165 G N 0.505 109.217 108.800 -0.146 0.000 2.368 165 G HA2 0.271 4.231 3.960 0.000 0.000 0.269 165 G HA3 0.271 4.231 3.960 0.000 0.000 0.269 165 G C -1.911 173.006 174.900 0.030 0.000 1.291 165 G CA -1.128 43.979 45.100 0.011 0.000 0.903 165 G HN 0.629 nan 8.290 nan 0.000 0.483 166 L N 0.443 121.715 121.223 0.083 0.000 2.307 166 L HA 0.742 5.082 4.340 0.000 0.000 0.282 166 L C -0.819 176.022 176.870 -0.048 0.000 1.051 166 L CA -0.682 54.221 54.840 0.105 0.000 0.804 166 L CB 1.195 43.303 42.059 0.080 0.000 1.197 166 L HN 0.545 nan 8.230 nan 0.000 0.431 167 Y N 1.228 121.576 120.300 0.080 0.000 2.615 167 Y HA 0.500 5.050 4.550 0.000 0.000 0.341 167 Y C -0.441 175.520 175.900 0.102 0.000 1.089 167 Y CA -0.812 57.371 58.100 0.138 0.000 1.049 167 Y CB 1.744 40.236 38.460 0.054 0.000 1.296 167 Y HN 0.241 nan 8.280 nan 0.000 0.470 168 F N 2.369 122.408 119.950 0.149 0.000 2.403 168 F HA 0.749 5.276 4.527 0.000 0.000 0.326 168 F C 0.081 175.855 175.800 -0.043 0.000 1.081 168 F CA -0.707 57.311 58.000 0.030 0.000 1.041 168 F CB 1.355 40.357 39.000 0.004 0.000 1.234 168 F HN 0.297 nan 8.300 nan 0.000 0.503 169 I N -0.634 119.884 120.570 -0.088 0.000 2.984 169 I HA 0.488 4.658 4.170 0.000 0.000 0.303 169 I C -1.621 174.244 176.117 -0.419 0.000 1.381 169 I CA -1.047 60.125 61.300 -0.214 0.000 0.988 169 I CB 2.469 40.327 38.000 -0.237 0.000 1.307 169 I HN 0.516 nan 8.210 nan 0.000 0.460 170 K N 4.106 124.350 120.400 -0.259 0.000 2.752 170 K HA 0.520 4.840 4.320 0.000 0.000 0.199 170 K C -2.730 173.798 176.600 -0.120 0.000 1.069 170 K CA -1.392 54.767 56.287 -0.213 0.000 1.033 170 K CB 1.172 33.617 32.500 -0.090 0.000 1.229 170 K HN 0.397 nan 8.250 nan 0.000 0.572 171 P HA -0.157 nan 4.420 nan 0.000 0.267 171 P C 0.870 178.169 177.300 -0.002 0.000 1.175 171 P CA 0.301 63.389 63.100 -0.019 0.000 0.763 171 P CB 0.589 32.313 31.700 0.041 0.000 0.795 172 L N 1.696 122.924 121.223 0.008 0.000 2.230 172 L HA -0.251 4.089 4.340 0.000 0.000 0.217 172 L C 1.699 178.574 176.870 0.008 0.000 1.090 172 L CA 1.773 56.616 54.840 0.006 0.000 0.771 172 L CB -0.467 41.598 42.059 0.010 0.000 0.892 172 L HN 0.541 nan 8.230 nan 0.000 0.438 173 K N -1.966 118.442 120.400 0.014 0.000 2.592 173 K HA 0.418 4.738 4.320 0.000 0.000 0.203 173 K C 0.079 176.705 176.600 0.044 0.000 1.070 173 K CA -0.089 56.211 56.287 0.022 0.000 1.062 173 K CB 0.652 33.159 32.500 0.012 0.000 0.814 173 K HN 0.015 nan 8.250 nan 0.000 0.502 174 A N 1.293 124.147 122.820 0.056 0.000 2.257 174 A HA 0.396 4.716 4.320 0.000 0.000 0.289 174 A C -0.028 177.605 177.584 0.081 0.000 1.095 174 A CA -0.439 51.656 52.037 0.096 0.000 0.836 174 A CB 0.426 19.513 19.000 0.144 0.000 1.111 174 A HN 0.253 nan 8.150 nan 0.000 0.497 175 N N -0.545 118.217 118.700 0.103 0.000 2.171 175 N HA 0.198 4.938 4.740 0.000 0.000 0.209 175 N C 0.048 175.607 175.510 0.082 0.000 1.036 175 N CA 0.794 53.894 53.050 0.084 0.000 1.042 175 N CB -0.563 37.977 38.487 0.088 0.000 1.280 175 N HN 0.769 nan 8.380 nan 0.000 0.548 176 Q N 0.992 120.854 119.800 0.103 0.000 2.317 176 Q HA 0.212 4.552 4.340 0.000 0.000 0.229 176 Q C 0.021 176.094 176.000 0.122 0.000 0.984 176 Q CA -0.625 55.240 55.803 0.104 0.000 0.911 176 Q CB 0.199 29.006 28.738 0.114 0.000 1.217 176 Q HN 0.321 nan 8.270 nan 0.000 0.501 177 Q N 0.583 120.444 119.800 0.101 0.000 2.397 177 Q HA 0.464 4.805 4.340 0.000 0.000 0.193 177 Q C -0.709 175.363 176.000 0.119 0.000 1.083 177 Q CA -0.443 55.367 55.803 0.012 0.000 1.108 177 Q CB 0.440 29.232 28.738 0.090 0.000 1.172 177 Q HN 0.752 nan 8.270 nan 0.000 0.617 178 F N -2.863 117.121 119.950 0.057 0.000 2.672 178 F HA 0.455 4.982 4.527 0.000 0.000 0.311 178 F C -1.623 173.961 175.800 -0.359 0.000 1.113 178 F CA -1.585 56.328 58.000 -0.144 0.000 0.996 178 F CB 0.757 39.709 39.000 -0.079 0.000 1.286 178 F HN 0.431 nan 8.300 nan 0.000 0.441 179 L N 4.794 125.762 121.223 -0.426 0.000 2.416 179 L HA 0.715 5.055 4.340 0.000 0.000 0.272 179 L C -0.443 176.413 176.870 -0.023 0.000 1.161 179 L CA -0.025 54.520 54.840 -0.491 0.000 0.845 179 L CB 1.121 42.785 42.059 -0.657 0.000 1.119 179 L HN 0.890 nan 8.230 nan 0.000 0.464 180 V N 2.811 122.761 119.914 0.059 0.000 3.147 180 V HA 0.464 4.585 4.120 0.000 0.000 0.306 180 V C -1.351 174.872 176.094 0.215 0.000 1.209 180 V CA -1.021 61.385 62.300 0.177 0.000 1.023 180 V CB 1.400 33.389 31.823 0.275 0.000 1.059 180 V HN 0.723 nan 8.190 nan 0.000 0.435 181 Y N 2.175 122.551 120.300 0.126 0.000 2.336 181 Y HA 0.661 5.211 4.550 0.000 0.000 0.335 181 Y C 0.019 176.041 175.900 0.204 0.000 1.046 181 Y CA -0.424 57.764 58.100 0.146 0.000 1.198 181 Y CB 0.787 39.316 38.460 0.114 0.000 1.182 181 Y HN 0.945 nan 8.280 nan 0.000 0.502 182 c N 6.922 125.332 118.600 -0.317 0.000 2.281 182 c HA 0.272 4.842 4.570 0.000 0.000 0.325 182 c C -0.062 173.739 174.090 -0.482 0.000 1.282 182 c CA -0.907 55.257 56.329 -0.274 0.000 1.640 182 c CB -0.055 42.260 42.510 -0.326 0.000 2.288 182 c HN 0.825 nan 8.230 nan 0.000 0.507 183 E N 3.688 123.786 120.200 -0.170 0.000 2.089 183 E HA 0.515 4.865 4.350 0.000 0.000 0.284 183 E C -0.973 175.669 176.600 0.069 0.000 1.023 183 E CA -0.068 56.324 56.400 -0.013 0.000 0.819 183 E CB 0.506 30.338 29.700 0.220 0.000 1.076 183 E HN 0.634 nan 8.360 nan 0.000 0.396 184 I N 4.916 125.486 120.570 0.000 0.000 2.465 184 I HA 0.234 4.404 4.170 0.000 0.000 0.291 184 I C -0.128 176.011 176.117 0.037 0.000 1.014 184 I CA -0.892 60.405 61.300 -0.006 0.000 1.093 184 I CB 1.597 39.542 38.000 -0.092 0.000 1.267 184 I HN 0.578 nan 8.210 nan 0.000 0.431 185 D N 4.047 124.477 120.400 0.049 0.000 2.506 185 D HA 0.230 4.870 4.640 0.000 0.000 0.254 185 D C 0.525 176.837 176.300 0.020 0.000 1.089 185 D CA -0.689 53.342 54.000 0.053 0.000 1.050 185 D CB 1.609 42.462 40.800 0.089 0.000 1.221 185 D HN 0.556 nan 8.370 nan 0.000 0.589 186 G N -1.171 107.643 108.800 0.023 0.000 3.471 186 G HA2 0.247 4.208 3.960 0.000 0.000 0.254 186 G HA3 0.247 4.208 3.960 0.000 0.000 0.254 186 G C 0.429 175.330 174.900 0.003 0.000 1.199 186 G CA -0.110 44.996 45.100 0.010 0.000 1.683 186 G HN 0.360 nan 8.290 nan 0.000 0.625 187 S N -0.743 114.954 115.700 -0.005 0.000 2.800 187 S HA 0.366 4.836 4.470 0.000 0.000 0.266 187 S C 1.265 175.840 174.600 -0.042 0.000 1.029 187 S CA 1.074 59.264 58.200 -0.016 0.000 1.302 187 S CB -0.107 63.092 63.200 -0.002 0.000 1.212 187 S HN 1.528 nan 8.310 nan 0.000 0.683 188 G N 2.183 110.951 108.800 -0.053 0.000 2.255 188 G HA2 -0.183 3.778 3.960 0.000 0.000 0.239 188 G HA3 -0.183 3.778 3.960 0.000 0.000 0.239 188 G C -0.751 174.069 174.900 -0.134 0.000 1.083 188 G CA -0.098 44.950 45.100 -0.086 0.000 0.826 188 G HN 0.537 nan 8.290 nan 0.000 0.493 189 N N 0.302 118.916 118.700 -0.144 0.000 2.518 189 N HA 0.550 5.290 4.740 0.000 0.000 0.254 189 N C 0.449 175.790 175.510 -0.280 0.000 0.979 189 N CA 0.245 53.126 53.050 -0.283 0.000 0.930 189 N CB 1.812 40.115 38.487 -0.306 0.000 1.152 189 N HN 0.457 nan 8.380 nan 0.000 0.505 190 G N 1.487 110.105 108.800 -0.303 0.000 2.915 190 G HA2 0.097 4.057 3.960 0.000 0.000 0.298 190 G HA3 0.097 4.057 3.960 0.000 0.000 0.298 190 G C -0.666 174.137 174.900 -0.163 0.000 0.837 190 G CA -0.587 44.383 45.100 -0.217 0.000 1.752 190 G HN 0.523 nan 8.290 nan 0.000 0.526 191 W N 1.465 122.730 121.300 -0.060 0.000 2.381 191 W HA 0.327 4.987 4.660 0.000 0.000 0.321 191 W C 0.967 177.481 176.519 -0.008 0.000 1.407 191 W CA -0.337 56.999 57.345 -0.015 0.000 1.274 191 W CB 1.216 30.680 29.460 0.007 0.000 1.310 191 W HN 0.264 nan 8.180 nan 0.000 0.551 192 T N 4.272 119.012 114.554 0.310 0.000 2.753 192 T HA 0.394 4.744 4.350 0.000 0.000 0.297 192 T C -0.627 174.226 174.700 0.254 0.000 0.981 192 T CA -0.612 61.611 62.100 0.205 0.000 0.956 192 T CB 0.063 68.994 68.868 0.105 0.000 0.936 192 T HN 0.127 nan 8.240 nan 0.000 0.463 193 V N 8.708 128.828 119.914 0.344 0.000 2.406 193 V HA 0.356 4.476 4.120 0.000 0.000 0.272 193 V C 0.707 177.082 176.094 0.469 0.000 1.043 193 V CA -0.377 62.176 62.300 0.421 0.000 0.915 193 V CB 0.396 32.556 31.823 0.562 0.000 0.988 193 V HN 0.973 nan 8.190 nan 0.000 0.466 194 F N 1.499 121.422 119.950 -0.045 0.000 2.706 194 F HA 0.543 5.070 4.527 0.000 0.000 0.308 194 F C 0.508 175.911 175.800 -0.661 0.000 1.095 194 F CA -0.265 57.584 58.000 -0.252 0.000 1.244 194 F CB 0.714 39.527 39.000 -0.312 0.000 1.063 194 F HN 0.440 nan 8.300 nan 0.000 0.582 195 Q N 2.428 121.765 119.800 -0.771 0.000 2.327 195 Q HA 0.399 4.739 4.340 0.000 0.000 0.265 195 Q C -1.935 173.700 176.000 -0.609 0.000 0.993 195 Q CA -0.396 54.872 55.803 -0.891 0.000 0.885 195 Q CB 3.173 31.511 28.738 -0.667 0.000 1.379 195 Q HN 0.498 nan 8.270 nan 0.000 0.408 196 K N 2.099 122.146 120.400 -0.588 0.000 2.556 196 K HA 0.643 4.963 4.320 0.000 0.000 0.274 196 K C -1.459 175.125 176.600 -0.028 0.000 0.966 196 K CA -0.596 55.574 56.287 -0.194 0.000 0.865 196 K CB 1.477 33.976 32.500 -0.002 0.000 1.444 196 K HN 0.498 nan 8.250 nan 0.000 0.433 197 R N 2.581 123.073 120.500 -0.014 0.000 2.668 197 R HA 0.433 4.773 4.340 0.000 0.000 0.272 197 R C -0.683 175.617 176.300 0.000 0.000 1.019 197 R CA -0.709 55.404 56.100 0.021 0.000 0.894 197 R CB 1.227 31.532 30.300 0.008 0.000 1.228 197 R HN 0.599 nan 8.270 nan 0.000 0.460 198 L N -1.503 119.702 121.223 -0.030 0.000 4.379 198 L HA 0.245 4.585 4.340 0.000 0.000 0.437 198 L C 0.457 177.240 176.870 -0.146 0.000 0.984 198 L CA 0.400 55.197 54.840 -0.072 0.000 1.693 198 L CB -0.265 41.752 42.059 -0.071 0.000 1.966 198 L HN 0.679 nan 8.230 nan 0.000 0.629 199 D N -0.860 119.357 120.400 -0.304 0.000 2.410 199 D HA 0.373 5.013 4.640 0.000 0.000 0.275 199 D C 1.419 177.241 176.300 -0.796 0.000 1.152 199 D CA 0.613 54.380 54.000 -0.389 0.000 0.825 199 D CB 0.471 41.164 40.800 -0.178 0.000 1.312 199 D HN 0.291 nan 8.370 nan 0.000 0.532 200 G N 0.810 108.985 108.800 -1.042 0.000 2.176 200 G HA2 -0.321 3.639 3.960 0.000 0.000 0.252 200 G HA3 -0.321 3.639 3.960 0.000 0.000 0.252 200 G C 1.048 175.761 174.900 -0.313 0.000 1.024 200 G CA 0.774 45.325 45.100 -0.914 0.000 0.755 200 G HN 0.875 nan 8.290 nan 0.000 0.507 201 S N -1.988 113.590 115.700 -0.203 0.000 2.561 201 S HA 0.437 4.908 4.470 0.000 0.000 0.225 201 S C 0.814 175.367 174.600 -0.078 0.000 0.977 201 S CA 0.873 59.004 58.200 -0.115 0.000 0.926 201 S CB 0.378 63.520 63.200 -0.097 0.000 0.769 201 S HN 1.222 nan 8.310 nan 0.000 0.533 202 V N 0.808 120.709 119.914 -0.021 0.000 2.914 202 V HA 0.528 4.649 4.120 0.000 0.000 0.314 202 V C -0.947 175.172 176.094 0.043 0.000 1.084 202 V CA -1.184 61.100 62.300 -0.026 0.000 0.963 202 V CB 1.820 33.622 31.823 -0.035 0.000 1.025 202 V HN 0.128 nan 8.190 nan 0.000 0.432 203 D N 0.895 121.229 120.400 -0.109 0.000 2.274 203 D HA 0.404 5.044 4.640 0.000 0.000 0.239 203 D C -0.058 176.077 176.300 -0.274 0.000 1.104 203 D CA -0.331 53.617 54.000 -0.087 0.000 0.840 203 D CB 1.342 42.059 40.800 -0.138 0.000 1.100 203 D HN 0.374 nan 8.370 nan 0.000 0.477 204 F N 1.865 121.742 119.950 -0.121 0.000 2.797 204 F HA 0.134 4.661 4.527 0.000 0.000 0.302 204 F C 2.096 177.859 175.800 -0.062 0.000 1.130 204 F CA -0.040 57.910 58.000 -0.084 0.000 1.387 204 F CB 0.176 39.244 39.000 0.114 0.000 1.107 204 F HN 0.207 nan 8.300 nan 0.000 0.577 205 K N 1.670 122.090 120.400 0.032 0.000 2.743 205 K HA -0.028 4.292 4.320 0.000 0.000 0.219 205 K C 0.251 176.855 176.600 0.006 0.000 1.003 205 K CA 0.217 56.539 56.287 0.058 0.000 1.156 205 K CB -0.405 32.086 32.500 -0.015 0.000 0.932 205 K HN 0.128 nan 8.250 nan 0.000 0.490 206 K N 1.413 121.704 120.400 -0.181 0.000 2.138 206 K HA 0.016 4.337 4.320 0.000 0.000 0.251 206 K C 0.745 177.430 176.600 0.141 0.000 1.015 206 K CA -0.323 55.784 56.287 -0.300 0.000 0.917 206 K CB 0.382 32.241 32.500 -1.068 0.000 1.021 206 K HN 0.239 nan 8.250 nan 0.000 0.485 207 N N -0.334 118.501 118.700 0.224 0.000 2.547 207 N HA 0.005 4.745 4.740 0.000 0.000 0.301 207 N C 0.927 176.647 175.510 0.349 0.000 1.328 207 N CA -0.341 52.919 53.050 0.351 0.000 0.932 207 N CB -0.303 38.363 38.487 0.298 0.000 1.104 207 N HN 0.724 nan 8.380 nan 0.000 0.548 208 W N -0.105 121.245 121.300 0.083 0.000 2.409 208 W HA 0.106 4.766 4.660 0.000 0.000 0.299 208 W C 1.361 177.972 176.519 0.153 0.000 1.203 208 W CA 0.738 58.171 57.345 0.147 0.000 1.298 208 W CB -0.175 29.300 29.460 0.025 0.000 1.127 208 W HN 0.362 nan 8.180 nan 0.000 0.528 209 I N 1.091 121.738 120.570 0.130 0.000 2.353 209 I HA -0.316 3.854 4.170 0.000 0.000 0.248 209 I C 2.401 178.498 176.117 -0.033 0.000 1.119 209 I CA 1.318 62.636 61.300 0.030 0.000 1.417 209 I CB -0.531 37.543 38.000 0.124 0.000 1.078 209 I HN 0.025 nan 8.210 nan 0.000 0.421 210 Q N -0.457 119.346 119.800 0.005 0.000 2.230 210 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 210 Q C 1.852 177.897 176.000 0.074 0.000 0.963 210 Q CA 1.252 57.053 55.803 -0.003 0.000 0.866 210 Q CB -0.080 28.570 28.738 -0.146 0.000 0.931 210 Q HN 0.477 nan 8.270 nan 0.000 0.452 211 Y N 1.110 121.422 120.300 0.020 0.000 2.395 211 Y HA -0.063 4.488 4.550 0.000 0.000 0.293 211 Y C 2.259 178.026 175.900 -0.221 0.000 1.123 211 Y CA 0.798 58.898 58.100 0.000 0.000 1.227 211 Y CB 0.214 38.622 38.460 -0.087 0.000 1.012 211 Y HN -0.022 nan 8.280 nan 0.000 0.552 212 K N 0.239 120.438 120.400 -0.335 0.000 2.005 212 K HA -0.114 4.206 4.320 0.000 0.000 0.206 212 K C 1.582 178.032 176.600 -0.250 0.000 1.044 212 K CA 1.478 57.477 56.287 -0.480 0.000 0.942 212 K CB 0.018 32.233 32.500 -0.476 0.000 0.727 212 K HN 0.065 nan 8.250 nan 0.000 0.439 213 E N 0.507 120.626 120.200 -0.135 0.000 2.338 213 E HA 0.024 4.374 4.350 0.000 0.000 0.197 213 E C 0.941 177.492 176.600 -0.081 0.000 1.007 213 E CA 0.857 57.206 56.400 -0.085 0.000 0.849 213 E CB -0.167 29.516 29.700 -0.028 0.000 0.774 213 E HN 0.572 nan 8.360 nan 0.000 0.506 214 G N 1.266 110.045 108.800 -0.034 0.000 2.746 214 G HA2 -0.023 3.938 3.960 0.000 0.000 0.685 214 G HA3 -0.023 3.938 3.960 0.000 0.000 0.685 214 G C -0.499 174.439 174.900 0.064 0.000 1.350 214 G CA -0.423 44.642 45.100 -0.058 0.000 0.837 214 G HN 0.260 nan 8.290 nan 0.000 0.564 215 F N -2.427 117.515 119.950 -0.012 0.000 2.842 215 F HA 0.854 5.381 4.527 0.000 0.000 0.319 215 F C 0.603 176.396 175.800 -0.012 0.000 1.159 215 F CA 0.285 58.248 58.000 -0.061 0.000 0.902 215 F CB 0.810 39.692 39.000 -0.196 0.000 1.311 215 F HN 2.600 nan 8.300 nan 0.000 0.453 216 G N 0.457 109.404 108.800 0.246 0.000 2.447 216 G HA2 0.216 4.176 3.960 0.000 0.000 0.220 216 G HA3 0.216 4.176 3.960 0.000 0.000 0.220 216 G C -1.910 173.103 174.900 0.188 0.000 1.261 216 G CA -0.421 44.747 45.100 0.113 0.000 1.000 216 G HN 1.342 nan 8.290 nan 0.000 0.515 217 H N -1.603 117.476 119.070 0.014 0.000 2.949 217 H HA 0.747 5.303 4.556 0.000 0.000 0.356 217 H C -0.559 174.557 175.328 -0.353 0.000 1.212 217 H CA -0.984 54.995 56.048 -0.115 0.000 1.136 217 H CB 2.046 31.764 29.762 -0.073 0.000 1.869 217 H HN 0.462 nan 8.280 nan 0.000 0.556 218 L N 1.489 122.586 121.223 -0.210 0.000 2.386 218 L HA 0.473 4.813 4.340 0.000 0.000 0.271 218 L C -0.526 176.233 176.870 -0.185 0.000 0.993 218 L CA -0.583 54.029 54.840 -0.380 0.000 0.819 218 L CB 2.013 43.875 42.059 -0.327 0.000 1.294 218 L HN 0.673 nan 8.230 nan 0.000 0.414 219 S N 0.768 116.367 115.700 -0.168 0.000 2.667 219 S HA 0.626 5.096 4.470 0.000 0.000 0.292 219 S C -2.601 172.034 174.600 0.059 0.000 1.126 219 S CA -1.412 56.753 58.200 -0.059 0.000 0.881 219 S CB 2.159 65.316 63.200 -0.071 0.000 1.132 219 S HN 0.328 nan 8.310 nan 0.000 0.492 220 P HA 0.225 nan 4.420 nan 0.000 0.249 220 P C 0.415 177.866 177.300 0.251 0.000 1.229 220 P CA 0.424 63.639 63.100 0.191 0.000 0.788 220 P CB -0.010 31.754 31.700 0.107 0.000 1.072 221 T N -3.268 111.372 114.554 0.142 0.000 3.043 221 T HA 0.355 4.705 4.350 0.000 0.000 0.272 221 T C 1.251 175.922 174.700 -0.048 0.000 0.990 221 T CA 0.255 62.420 62.100 0.108 0.000 0.897 221 T CB 0.259 69.156 68.868 0.047 0.000 1.111 221 T HN 0.122 nan 8.240 nan 0.000 0.529 222 G N 2.376 110.973 108.800 -0.337 0.000 2.198 222 G HA2 -0.246 3.714 3.960 0.000 0.000 0.257 222 G HA3 -0.246 3.714 3.960 0.000 0.000 0.257 222 G C 0.096 174.827 174.900 -0.281 0.000 1.042 222 G CA 0.181 44.855 45.100 -0.710 0.000 0.791 222 G HN 0.489 nan 8.290 nan 0.000 0.502 223 T N 0.880 115.336 114.554 -0.164 0.000 3.262 223 T HA 0.584 4.934 4.350 0.000 0.000 0.374 223 T C 0.027 174.696 174.700 -0.052 0.000 1.504 223 T CA 0.567 62.620 62.100 -0.078 0.000 1.158 223 T CB 1.207 70.047 68.868 -0.046 0.000 1.157 223 T HN 1.060 nan 8.240 nan 0.000 0.644 224 T N 2.715 117.263 114.554 -0.011 0.000 4.374 224 T HA 0.067 4.417 4.350 0.000 0.000 0.374 224 T C -1.062 173.779 174.700 0.236 0.000 0.869 224 T CA -0.755 61.370 62.100 0.042 0.000 0.976 224 T CB 0.465 69.310 68.868 -0.039 0.000 1.201 224 T HN 0.494 nan 8.240 nan 0.000 0.452 225 E N 4.207 124.527 120.200 0.201 0.000 2.413 225 E HA 0.531 4.881 4.350 0.000 0.000 0.263 225 E C -0.193 176.676 176.600 0.449 0.000 1.015 225 E CA -0.131 56.461 56.400 0.321 0.000 0.916 225 E CB 0.503 30.372 29.700 0.281 0.000 0.947 225 E HN 0.551 nan 8.360 nan 0.000 0.440 226 F N -1.177 118.837 119.950 0.107 0.000 2.858 226 F HA 0.487 5.014 4.527 0.000 0.000 0.319 226 F C -1.942 173.805 175.800 -0.089 0.000 1.166 226 F CA -1.597 56.359 58.000 -0.074 0.000 0.899 226 F CB 1.165 40.113 39.000 -0.086 0.000 1.332 226 F HN 0.553 nan 8.300 nan 0.000 0.461 227 W N 4.744 125.636 121.300 -0.679 0.000 2.563 227 W HA 0.358 5.018 4.660 0.000 0.000 0.301 227 W C -0.250 175.976 176.519 -0.489 0.000 1.006 227 W CA -0.828 56.047 57.345 -0.783 0.000 1.382 227 W CB 1.818 30.445 29.460 -1.389 0.000 1.262 227 W HN 0.892 nan 8.180 nan 0.000 0.403 228 L N 4.681 125.574 121.223 -0.550 0.000 2.270 228 L HA -0.049 4.292 4.340 0.000 0.000 0.217 228 L C 0.964 177.538 176.870 -0.493 0.000 1.107 228 L CA 2.457 57.130 54.840 -0.279 0.000 0.772 228 L CB -0.307 41.701 42.059 -0.086 0.000 0.902 228 L HN 0.639 nan 8.230 nan 0.000 0.439 229 G N -1.729 106.539 108.800 -0.888 0.000 2.885 229 G HA2 -0.214 3.746 3.960 0.000 0.000 0.685 229 G HA3 -0.214 3.746 3.960 0.000 0.000 0.685 229 G C -0.222 174.371 174.900 -0.513 0.000 1.216 229 G CA -0.053 44.714 45.100 -0.555 0.000 0.790 229 G HN 0.271 nan 8.290 nan 0.000 0.631 230 N N 0.272 118.727 118.700 -0.408 0.000 2.051 230 N HA -0.123 4.617 4.740 0.000 0.000 0.192 230 N C 1.970 177.159 175.510 -0.534 0.000 1.049 230 N CA 1.189 53.882 53.050 -0.596 0.000 0.845 230 N CB -0.074 37.660 38.487 -1.256 0.000 1.031 230 N HN 0.660 nan 8.380 nan 0.000 0.425 231 E N 1.714 121.535 120.200 -0.632 0.000 2.301 231 E HA -0.209 4.141 4.350 0.000 0.000 0.202 231 E C 1.547 178.135 176.600 -0.021 0.000 1.017 231 E CA 1.466 57.803 56.400 -0.105 0.000 0.831 231 E CB 0.051 29.715 29.700 -0.059 0.000 0.742 231 E HN 0.231 nan 8.360 nan 0.000 0.491 232 K N -0.611 119.670 120.400 -0.198 0.000 2.054 232 K HA 0.105 4.425 4.320 0.000 0.000 0.207 232 K C 2.092 178.625 176.600 -0.110 0.000 1.031 232 K CA 0.983 57.106 56.287 -0.274 0.000 0.952 232 K CB -0.204 31.914 32.500 -0.636 0.000 0.775 232 K HN 0.089 nan 8.250 nan 0.000 0.447 233 I N 1.137 121.630 120.570 -0.128 0.000 2.290 233 I HA -0.369 3.801 4.170 0.000 0.000 0.253 233 I C 2.300 178.414 176.117 -0.005 0.000 1.112 233 I CA 1.403 62.667 61.300 -0.059 0.000 1.377 233 I CB -0.593 37.450 38.000 0.072 0.000 1.060 233 I HN 0.339 nan 8.210 nan 0.000 0.428 234 H N 1.779 120.837 119.070 -0.020 0.000 2.446 234 H HA -0.198 4.358 4.556 0.000 0.000 0.296 234 H C 2.132 177.442 175.328 -0.030 0.000 1.047 234 H CA 2.217 58.275 56.048 0.018 0.000 1.156 234 H CB -0.687 29.158 29.762 0.137 0.000 1.405 234 H HN 0.149 nan 8.280 nan 0.000 0.588 235 L N -0.311 120.890 121.223 -0.035 0.000 2.113 235 L HA -0.288 4.052 4.340 0.000 0.000 0.221 235 L C 2.817 179.641 176.870 -0.078 0.000 1.084 235 L CA 1.952 56.749 54.840 -0.071 0.000 0.787 235 L CB -0.708 41.413 42.059 0.103 0.000 0.893 235 L HN 0.391 nan 8.230 nan 0.000 0.440 236 I N -1.266 119.258 120.570 -0.077 0.000 2.439 236 I HA -0.195 3.975 4.170 0.000 0.000 0.251 236 I C 2.409 178.230 176.117 -0.493 0.000 1.139 236 I CA 0.954 62.133 61.300 -0.201 0.000 1.438 236 I CB -0.167 37.713 38.000 -0.200 0.000 1.085 236 I HN 0.164 nan 8.210 nan 0.000 0.427 237 S N -0.377 115.080 115.700 -0.405 0.000 2.388 237 S HA -0.057 4.413 4.470 0.000 0.000 0.223 237 S C 1.380 175.894 174.600 -0.143 0.000 1.034 237 S CA 1.345 59.303 58.200 -0.404 0.000 0.963 237 S CB -0.139 62.803 63.200 -0.430 0.000 0.827 237 S HN 0.556 nan 8.310 nan 0.000 0.481 238 T N 2.200 116.635 114.554 -0.198 0.000 3.368 238 T HA 0.426 4.777 4.350 0.000 0.000 0.321 238 T C -0.650 173.987 174.700 -0.106 0.000 1.830 238 T CA -0.849 61.162 62.100 -0.149 0.000 1.494 238 T CB -0.237 68.471 68.868 -0.266 0.000 1.045 238 T HN 0.353 nan 8.240 nan 0.000 0.729 239 Q N 0.829 120.635 119.800 0.009 0.000 2.341 239 Q HA 0.597 4.937 4.340 0.000 0.000 0.268 239 Q C -0.219 175.800 176.000 0.033 0.000 1.013 239 Q CA -1.018 54.798 55.803 0.022 0.000 0.798 239 Q CB 1.606 30.381 28.738 0.062 0.000 1.253 239 Q HN 0.310 nan 8.270 nan 0.000 0.457 240 S N 2.628 118.331 115.700 0.006 0.000 4.344 240 S HA -0.210 4.260 4.470 0.000 0.000 0.220 240 S C 0.398 174.999 174.600 0.002 0.000 0.655 240 S CA 0.382 58.583 58.200 0.002 0.000 1.293 240 S CB -1.104 62.095 63.200 -0.002 0.000 2.077 240 S HN 1.602 nan 8.310 nan 0.000 0.348 241 A N 5.100 127.922 122.820 0.003 0.000 1.690 241 A HA -0.069 4.251 4.320 0.000 0.000 0.343 241 A C 0.414 177.991 177.584 -0.011 0.000 0.798 241 A CA 1.742 53.781 52.037 0.003 0.000 1.556 241 A CB -1.090 17.910 19.000 0.000 0.000 0.630 241 A HN 1.161 nan 8.150 nan 0.000 0.184 242 I N 3.905 124.470 120.570 -0.008 0.000 2.841 242 I HA 0.402 4.572 4.170 0.000 0.000 0.298 242 I C -2.361 173.721 176.117 -0.059 0.000 1.304 242 I CA -2.030 59.223 61.300 -0.078 0.000 1.019 242 I CB 2.735 40.626 38.000 -0.182 0.000 1.282 242 I HN 0.452 nan 8.210 nan 0.000 0.432 243 P HA 0.196 nan 4.420 nan 0.000 0.274 243 P C -1.452 175.847 177.300 -0.002 0.000 1.470 243 P CA 0.078 63.217 63.100 0.065 0.000 1.001 243 P CB -0.133 31.673 31.700 0.176 0.000 1.332 244 Y N 2.134 122.484 120.300 0.083 0.000 2.341 244 Y HA 0.449 4.999 4.550 0.000 0.000 0.340 244 Y C 0.766 176.699 175.900 0.055 0.000 0.997 244 Y CA -0.741 57.400 58.100 0.069 0.000 1.149 244 Y CB 1.491 39.987 38.460 0.061 0.000 1.171 244 Y HN 0.407 nan 8.280 nan 0.000 0.494 245 A N 5.434 128.362 122.820 0.180 0.000 2.276 245 A HA 0.496 4.817 4.320 0.000 0.000 0.316 245 A C -0.825 176.824 177.584 0.110 0.000 1.229 245 A CA -0.564 51.461 52.037 -0.021 0.000 0.851 245 A CB 0.531 19.352 19.000 -0.298 0.000 1.165 245 A HN 0.765 nan 8.150 nan 0.000 0.513 246 L N 2.198 123.444 121.223 0.038 0.000 2.505 246 L HA 0.769 5.110 4.340 0.000 0.000 0.226 246 L C 0.543 177.369 176.870 -0.074 0.000 1.211 246 L CA 0.169 54.892 54.840 -0.195 0.000 0.828 246 L CB 0.446 42.120 42.059 -0.642 0.000 1.331 246 L HN 0.890 nan 8.230 nan 0.000 0.513 247 R N -0.392 120.030 120.500 -0.131 0.000 2.824 247 R HA 0.619 4.959 4.340 0.000 0.000 0.267 247 R C -2.371 173.790 176.300 -0.233 0.000 1.035 247 R CA -0.638 55.359 56.100 -0.173 0.000 0.887 247 R CB 0.992 31.173 30.300 -0.199 0.000 1.262 247 R HN 0.419 nan 8.270 nan 0.000 0.487 248 V N 2.068 121.779 119.914 -0.338 0.000 2.851 248 V HA 0.440 4.560 4.120 0.000 0.000 0.307 248 V C -1.079 174.749 176.094 -0.443 0.000 1.129 248 V CA -0.772 61.278 62.300 -0.417 0.000 0.932 248 V CB 2.153 33.569 31.823 -0.679 0.000 1.024 248 V HN 0.748 nan 8.190 nan 0.000 0.426 249 E N 4.143 124.116 120.200 -0.377 0.000 2.267 249 E HA 0.444 4.795 4.350 0.000 0.000 0.248 249 E C -1.501 174.921 176.600 -0.296 0.000 0.899 249 E CA -0.781 55.413 56.400 -0.343 0.000 0.764 249 E CB 1.870 31.398 29.700 -0.285 0.000 1.227 249 E HN 0.293 nan 8.360 nan 0.000 0.421 250 L N 2.139 123.165 121.223 -0.328 0.000 2.350 250 L HA 0.388 4.728 4.340 0.000 0.000 0.275 250 L C 0.283 177.121 176.870 -0.054 0.000 1.099 250 L CA 0.013 54.759 54.840 -0.157 0.000 0.808 250 L CB 0.709 42.754 42.059 -0.023 0.000 1.149 250 L HN 0.593 nan 8.230 nan 0.000 0.442 251 E N 1.218 121.427 120.200 0.014 0.000 2.216 251 E HA 0.305 4.655 4.350 0.000 0.000 0.260 251 E C -1.318 175.304 176.600 0.037 0.000 0.880 251 E CA -0.660 55.753 56.400 0.022 0.000 0.765 251 E CB 1.411 31.057 29.700 -0.090 0.000 1.174 251 E HN 0.704 nan 8.360 nan 0.000 0.417 252 D N 1.886 122.415 120.400 0.215 0.000 2.312 252 D HA 0.114 4.754 4.640 0.000 0.000 0.248 252 D C -0.276 176.113 176.300 0.148 0.000 1.086 252 D CA -0.556 53.585 54.000 0.235 0.000 0.948 252 D CB 0.476 41.493 40.800 0.362 0.000 1.162 252 D HN 0.402 nan 8.370 nan 0.000 0.446 253 W N 0.616 122.018 121.300 0.170 0.000 3.310 253 W HA 0.233 4.893 4.660 0.000 0.000 0.395 253 W C 0.435 177.027 176.519 0.122 0.000 1.059 253 W CA -0.421 57.003 57.345 0.133 0.000 1.845 253 W CB -0.749 28.791 29.460 0.134 0.000 0.908 253 W HN 0.324 nan 8.180 nan 0.000 0.798 254 N N -0.929 117.939 118.700 0.280 0.000 2.606 254 N HA 0.288 5.028 4.740 0.000 0.000 0.208 254 N C 1.620 177.219 175.510 0.149 0.000 1.046 254 N CA 1.399 54.567 53.050 0.196 0.000 0.891 254 N CB 0.358 38.948 38.487 0.171 0.000 1.344 254 N HN 0.262 nan 8.380 nan 0.000 0.437 255 G N 0.631 109.515 108.800 0.140 0.000 3.400 255 G HA2 -0.081 3.879 3.960 0.000 0.000 0.111 255 G HA3 -0.081 3.879 3.960 0.000 0.000 0.111 255 G C -0.181 174.774 174.900 0.093 0.000 2.370 255 G CA -0.533 44.627 45.100 0.099 0.000 1.153 255 G HN 0.153 nan 8.290 nan 0.000 0.329 256 R N 1.064 121.630 120.500 0.110 0.000 2.840 256 R HA 0.576 4.916 4.340 0.000 0.000 0.282 256 R C 0.723 177.099 176.300 0.126 0.000 1.133 256 R CA 0.996 57.154 56.100 0.096 0.000 1.208 256 R CB 0.235 30.596 30.300 0.102 0.000 1.160 256 R HN 0.657 nan 8.270 nan 0.000 0.576 257 T N -3.275 111.310 114.554 0.052 0.000 2.654 257 T HA 0.579 4.929 4.350 0.000 0.000 0.289 257 T C -0.423 174.118 174.700 -0.264 0.000 1.062 257 T CA -0.813 61.270 62.100 -0.030 0.000 1.041 257 T CB 1.438 70.255 68.868 -0.085 0.000 1.417 257 T HN 0.620 nan 8.240 nan 0.000 0.510 258 S N -0.644 114.711 115.700 -0.574 0.000 2.874 258 S HA 0.941 5.411 4.470 0.000 0.000 0.318 258 S C -0.399 173.885 174.600 -0.526 0.000 1.109 258 S CA -0.232 57.519 58.200 -0.749 0.000 0.878 258 S CB 1.399 63.634 63.200 -1.608 0.000 1.307 258 S HN 1.502 nan 8.310 nan 0.000 0.592 259 T N -1.682 112.583 114.554 -0.482 0.000 2.686 259 T HA 0.633 4.983 4.350 0.000 0.000 0.308 259 T C -2.212 172.309 174.700 -0.299 0.000 1.667 259 T CA -0.046 61.823 62.100 -0.386 0.000 0.987 259 T CB 0.764 69.451 68.868 -0.302 0.000 1.652 259 T HN 2.210 nan 8.240 nan 0.000 0.496 260 A N 2.331 124.973 122.820 -0.298 0.000 2.534 260 A HA 0.608 4.928 4.320 0.000 0.000 0.300 260 A C -1.264 176.146 177.584 -0.291 0.000 1.054 260 A CA -0.672 51.257 52.037 -0.179 0.000 0.858 260 A CB 0.873 19.870 19.000 -0.005 0.000 1.333 260 A HN 0.809 nan 8.150 nan 0.000 0.391 261 D N 0.128 120.285 120.400 -0.405 0.000 2.560 261 D HA 0.866 5.506 4.640 0.000 0.000 0.277 261 D C -0.409 175.564 176.300 -0.544 0.000 1.194 261 D CA 0.292 54.070 54.000 -0.370 0.000 1.092 261 D CB 0.351 40.951 40.800 -0.334 0.000 1.169 261 D HN 0.505 nan 8.370 nan 0.000 0.607 262 Y N -1.404 118.701 120.300 -0.325 0.000 2.955 262 Y HA 0.579 5.129 4.550 0.000 0.000 0.330 262 Y C -1.344 174.231 175.900 -0.542 0.000 1.480 262 Y CA -1.061 56.811 58.100 -0.380 0.000 1.096 262 Y CB 1.031 39.339 38.460 -0.254 0.000 1.828 262 Y HN 0.462 nan 8.280 nan 0.000 0.428 263 A N 0.196 122.858 122.820 -0.263 0.000 2.574 263 A HA 0.678 4.998 4.320 0.000 0.000 0.297 263 A C -1.044 176.503 177.584 -0.062 0.000 1.062 263 A CA -0.621 51.147 52.037 -0.449 0.000 0.686 263 A CB 1.123 19.580 19.000 -0.905 0.000 1.285 263 A HN 0.810 nan 8.150 nan 0.000 0.403 264 M N 0.055 119.662 119.600 0.012 0.000 2.393 264 M HA -0.166 4.314 4.480 0.000 0.000 0.201 264 M C -0.340 176.050 176.300 0.150 0.000 0.403 264 M CA 0.588 55.956 55.300 0.112 0.000 0.471 264 M CB -1.898 30.777 32.600 0.125 0.000 1.669 264 M HN 0.931 nan 8.290 nan 0.000 0.864 265 F N 1.944 121.929 119.950 0.059 0.000 2.506 265 F HA 0.462 4.989 4.527 0.000 0.000 0.371 265 F C 0.318 176.132 175.800 0.022 0.000 1.078 265 F CA 0.074 58.105 58.000 0.053 0.000 1.195 265 F CB 0.325 39.353 39.000 0.047 0.000 1.099 265 F HN 0.140 nan 8.300 nan 0.000 0.548 266 K N 6.139 126.077 120.400 -0.770 0.000 2.615 266 K HA 0.398 4.718 4.320 0.000 0.000 0.249 266 K C -1.533 174.692 176.600 -0.625 0.000 0.977 266 K CA -0.903 55.002 56.287 -0.638 0.000 0.833 266 K CB 2.233 34.583 32.500 -0.250 0.000 1.208 266 K HN 0.335 nan 8.250 nan 0.000 0.443 267 V N 2.424 122.008 119.914 -0.550 0.000 2.498 267 V HA 0.270 4.390 4.120 0.000 0.000 0.279 267 V C 0.994 177.165 176.094 0.130 0.000 1.048 267 V CA -0.317 61.888 62.300 -0.158 0.000 0.967 267 V CB 1.238 33.110 31.823 0.082 0.000 0.988 267 V HN 0.914 nan 8.190 nan 0.000 0.473 268 G N 6.248 115.085 108.800 0.063 0.000 2.651 268 G HA2 0.413 4.373 3.960 0.000 0.000 0.260 268 G HA3 0.413 4.373 3.960 0.000 0.000 0.260 268 G C -2.500 172.166 174.900 -0.391 0.000 1.216 268 G CA -0.852 44.252 45.100 0.006 0.000 0.913 268 G HN 0.597 nan 8.290 nan 0.000 0.535 269 P HA 0.166 nan 4.420 nan 0.000 0.281 269 P C 0.446 177.233 177.300 -0.855 0.000 1.249 269 P CA -0.363 62.102 63.100 -1.058 0.000 0.810 269 P CB 2.010 33.390 31.700 -0.535 0.000 1.008 270 E N 2.378 121.976 120.200 -1.004 0.000 2.236 270 E HA -0.314 4.037 4.350 0.000 0.000 0.205 270 E C 1.707 178.168 176.600 -0.232 0.000 1.028 270 E CA 2.050 58.063 56.400 -0.644 0.000 0.827 270 E CB -0.404 29.300 29.700 0.007 0.000 0.735 270 E HN 0.516 nan 8.360 nan 0.000 0.470 271 A N 0.632 123.338 122.820 -0.191 0.000 1.902 271 A HA -0.195 4.125 4.320 0.000 0.000 0.217 271 A C 1.767 179.283 177.584 -0.113 0.000 1.181 271 A CA 1.784 53.757 52.037 -0.108 0.000 0.623 271 A CB -0.223 18.731 19.000 -0.077 0.000 0.818 271 A HN 0.340 nan 8.150 nan 0.000 0.443 272 D N -1.282 119.030 120.400 -0.146 0.000 2.738 272 D HA 0.247 4.887 4.640 0.000 0.000 0.246 272 D C 0.360 176.599 176.300 -0.100 0.000 1.270 272 D CA -0.137 53.804 54.000 -0.099 0.000 0.833 272 D CB -0.059 40.691 40.800 -0.082 0.000 1.040 272 D HN 0.125 nan 8.370 nan 0.000 0.487 273 K N -0.588 119.738 120.400 -0.123 0.000 1.979 273 K HA -0.298 4.022 4.320 0.000 0.000 0.143 273 K C -0.417 175.962 176.600 -0.367 0.000 1.185 273 K CA 1.291 57.587 56.287 0.016 0.000 0.336 273 K CB -1.427 31.214 32.500 0.234 0.000 0.680 273 K HN 0.327 nan 8.250 nan 0.000 0.783 274 Y N 0.767 121.251 120.300 0.307 0.000 2.810 274 Y HA 0.273 4.824 4.550 0.000 0.000 0.255 274 Y C 0.412 176.532 175.900 0.367 0.000 0.979 274 Y CA -0.382 57.844 58.100 0.210 0.000 1.106 274 Y CB 0.693 39.176 38.460 0.039 0.000 1.209 274 Y HN 0.263 nan 8.280 nan 0.000 0.646 275 R N 2.434 123.088 120.500 0.257 0.000 2.549 275 R HA -0.008 4.332 4.340 0.000 0.000 0.336 275 R C 0.029 176.280 176.300 -0.082 0.000 0.891 275 R CA 0.100 56.279 56.100 0.132 0.000 1.102 275 R CB -0.048 30.261 30.300 0.015 0.000 0.899 275 R HN 0.578 nan 8.270 nan 0.000 0.407 276 L N 4.769 125.750 121.223 -0.405 0.000 2.452 276 L HA 0.258 4.598 4.340 0.000 0.000 0.267 276 L C -0.385 176.156 176.870 -0.549 0.000 1.188 276 L CA 0.258 54.646 54.840 -0.754 0.000 0.821 276 L CB 0.967 42.007 42.059 -1.697 0.000 1.102 276 L HN 0.938 nan 8.230 nan 0.000 0.470 277 T N 0.466 114.716 114.554 -0.506 0.000 2.830 277 T HA 0.587 4.937 4.350 0.000 0.000 0.322 277 T C -0.834 173.650 174.700 -0.361 0.000 1.501 277 T CA -0.187 61.613 62.100 -0.499 0.000 1.036 277 T CB 1.598 70.295 68.868 -0.285 0.000 1.379 277 T HN 0.849 nan 8.240 nan 0.000 0.493 278 Y N -1.258 118.992 120.300 -0.083 0.000 2.338 278 Y HA 0.897 5.447 4.550 0.000 0.000 0.235 278 Y C 0.688 176.632 175.900 0.072 0.000 1.814 278 Y CA -0.360 57.737 58.100 -0.005 0.000 1.013 278 Y CB -0.140 38.286 38.460 -0.057 0.000 3.775 278 Y HN 1.086 nan 8.280 nan 0.000 0.265 279 A N -0.955 122.320 122.820 0.758 0.000 1.626 279 A HA 0.512 4.833 4.320 0.000 0.000 0.201 279 A C -1.130 176.841 177.584 0.645 0.000 1.920 279 A CA 0.709 53.083 52.037 0.562 0.000 1.499 279 A CB 0.395 19.643 19.000 0.413 0.000 1.498 279 A HN 1.312 nan 8.150 nan 0.000 0.333 280 Y N -2.997 117.516 120.300 0.355 0.000 2.393 280 Y HA 0.577 5.127 4.550 0.000 0.000 0.320 280 Y C -0.844 175.095 175.900 0.066 0.000 1.241 280 Y CA -1.808 56.436 58.100 0.239 0.000 1.122 280 Y CB -0.338 38.230 38.460 0.179 0.000 1.322 280 Y HN 0.509 nan 8.280 nan 0.000 0.441 281 F N 3.896 123.813 119.950 -0.055 0.000 2.623 281 F HA 0.311 4.838 4.527 0.000 0.000 0.381 281 F C 0.586 176.315 175.800 -0.119 0.000 1.081 281 F CA 0.956 58.732 58.000 -0.373 0.000 1.293 281 F CB 0.857 39.756 39.000 -0.168 0.000 1.006 281 F HN 0.817 nan 8.300 nan 0.000 0.578 282 A N 5.128 127.504 122.820 -0.741 0.000 2.637 282 A HA 0.601 4.921 4.320 0.000 0.000 0.293 282 A C 0.632 177.798 177.584 -0.695 0.000 1.216 282 A CA 0.217 51.965 52.037 -0.481 0.000 0.956 282 A CB -0.989 17.761 19.000 -0.417 0.000 1.174 282 A HN 1.999 nan 8.150 nan 0.000 0.525 283 G N -1.576 106.323 108.800 -1.501 0.000 2.692 283 G HA2 0.522 4.483 3.960 0.000 0.000 0.686 283 G HA3 0.522 4.483 3.960 0.000 0.000 0.686 283 G C 0.141 174.541 174.900 -0.833 0.000 1.243 283 G CA -0.306 44.158 45.100 -1.060 0.000 0.782 283 G HN 2.353 nan 8.290 nan 0.000 0.625 284 G N 0.560 109.172 108.800 -0.312 0.000 2.088 284 G HA2 0.562 4.522 3.960 0.000 0.000 0.222 284 G HA3 0.562 4.522 3.960 0.000 0.000 0.222 284 G C 0.103 175.027 174.900 0.040 0.000 1.690 284 G CA 0.525 45.546 45.100 -0.132 0.000 0.923 284 G HN 1.871 nan 8.290 nan 0.000 0.730 285 D N 0.740 121.106 120.400 -0.057 0.000 2.489 285 D HA 0.208 4.848 4.640 0.000 0.000 0.265 285 D C 1.060 177.258 176.300 -0.170 0.000 1.305 285 D CA 0.877 54.841 54.000 -0.060 0.000 0.963 285 D CB 0.346 41.099 40.800 -0.080 0.000 0.984 285 D HN 0.668 nan 8.370 nan 0.000 0.492 286 A N -0.224 122.521 122.820 -0.125 0.000 1.878 286 A HA 0.678 4.999 4.320 0.000 0.000 0.188 286 A C 1.023 178.664 177.584 0.095 0.000 2.104 286 A CA 0.471 52.378 52.037 -0.216 0.000 1.140 286 A CB 0.749 19.566 19.000 -0.305 0.000 1.057 286 A HN 0.643 nan 8.150 nan 0.000 0.646 287 G N -0.013 108.897 108.800 0.183 0.000 2.277 287 G HA2 0.335 4.295 3.960 0.000 0.000 0.272 287 G HA3 0.335 4.295 3.960 0.000 0.000 0.272 287 G C -1.800 173.023 174.900 -0.128 0.000 1.692 287 G CA -0.097 44.958 45.100 -0.075 0.000 0.926 287 G HN 0.333 nan 8.290 nan 0.000 0.720 288 D N 1.333 121.291 120.400 -0.736 0.000 2.357 288 D HA 0.399 5.039 4.640 0.000 0.000 0.265 288 D C 1.242 177.408 176.300 -0.224 0.000 1.334 288 D CA 0.674 54.419 54.000 -0.425 0.000 0.984 288 D CB 0.930 41.334 40.800 -0.661 0.000 1.077 288 D HN 0.688 nan 8.370 nan 0.000 0.514 289 A N 4.135 126.778 122.820 -0.296 0.000 2.140 289 A HA 0.009 4.329 4.320 0.000 0.000 0.209 289 A C 1.436 179.034 177.584 0.024 0.000 1.181 289 A CA -0.169 51.579 52.037 -0.483 0.000 0.824 289 A CB -0.168 18.035 19.000 -1.329 0.000 0.879 289 A HN 0.488 nan 8.150 nan 0.000 0.480 290 F N 0.740 120.786 119.950 0.160 0.000 2.664 290 F HA -0.006 4.521 4.527 0.000 0.000 0.297 290 F C 0.971 177.074 175.800 0.506 0.000 1.164 290 F CA 0.817 59.138 58.000 0.536 0.000 1.472 290 F CB -0.398 38.953 39.000 0.584 0.000 1.108 290 F HN 0.277 nan 8.300 nan 0.000 0.596 291 D N -0.353 120.337 120.400 0.484 0.000 2.559 291 D HA 0.388 5.028 4.640 0.000 0.000 0.234 291 D C 0.592 176.986 176.300 0.156 0.000 1.226 291 D CA 0.680 54.867 54.000 0.311 0.000 0.830 291 D CB 0.014 40.992 40.800 0.298 0.000 1.028 291 D HN 0.229 nan 8.370 nan 0.000 0.492 292 G N 0.367 109.247 108.800 0.134 0.000 2.707 292 G HA2 0.005 3.965 3.960 0.000 0.000 0.686 292 G HA3 0.005 3.965 3.960 0.000 0.000 0.686 292 G C -1.116 173.829 174.900 0.075 0.000 1.315 292 G CA -0.576 44.553 45.100 0.049 0.000 0.832 292 G HN 0.202 nan 8.290 nan 0.000 0.573 293 F N 0.333 120.122 119.950 -0.268 0.000 2.641 293 F HA 0.664 5.191 4.527 0.000 0.000 0.308 293 F C -1.222 174.230 175.800 -0.581 0.000 1.105 293 F CA -1.820 55.911 58.000 -0.449 0.000 0.964 293 F CB 2.321 40.942 39.000 -0.631 0.000 1.294 293 F HN 0.469 nan 8.300 nan 0.000 0.442 294 D N 4.434 124.328 120.400 -0.843 0.000 2.518 294 D HA 0.285 4.925 4.640 0.000 0.000 0.230 294 D C 0.650 176.231 176.300 -1.198 0.000 1.138 294 D CA 0.028 53.556 54.000 -0.787 0.000 0.964 294 D CB -0.014 40.619 40.800 -0.278 0.000 1.011 294 D HN 0.322 nan 8.370 nan 0.000 0.517 295 F N 1.091 120.453 119.950 -0.981 0.000 2.307 295 F HA 0.063 4.591 4.527 0.000 0.000 0.301 295 F C 2.384 177.987 175.800 -0.329 0.000 1.076 295 F CA 0.994 58.571 58.000 -0.705 0.000 1.383 295 F CB -0.180 38.581 39.000 -0.398 0.000 1.055 295 F HN 0.524 nan 8.300 nan 0.000 0.526 296 G N -0.670 108.063 108.800 -0.112 0.000 2.201 296 G HA2 -0.246 3.714 3.960 0.000 0.000 0.212 296 G HA3 -0.246 3.714 3.960 0.000 0.000 0.212 296 G C -0.161 174.740 174.900 0.003 0.000 0.994 296 G CA -0.031 45.044 45.100 -0.042 0.000 0.644 296 G HN 0.327 nan 8.290 nan 0.000 0.508 297 D N 1.900 122.321 120.400 0.036 0.000 2.713 297 D HA 0.497 5.137 4.640 0.000 0.000 0.229 297 D C 0.106 176.422 176.300 0.027 0.000 1.136 297 D CA 1.065 55.084 54.000 0.033 0.000 1.010 297 D CB 0.336 41.155 40.800 0.032 0.000 1.084 297 D HN 0.559 nan 8.370 nan 0.000 0.495 298 D N 0.061 120.471 120.400 0.017 0.000 9.738 298 D HA -0.122 4.518 4.640 0.000 0.000 0.279 298 D C -2.136 174.185 176.300 0.035 0.000 2.740 298 D CA -0.661 53.354 54.000 0.024 0.000 2.592 298 D CB 0.100 40.914 40.800 0.024 0.000 1.035 298 D HN 0.070 nan 8.370 nan 0.000 0.752 299 P HA -0.090 nan 4.420 nan 0.000 0.216 299 P C 0.447 177.797 177.300 0.084 0.000 1.153 299 P CA 1.252 64.376 63.100 0.039 0.000 0.858 299 P CB 0.126 31.846 31.700 0.033 0.000 0.789 300 S N 0.014 115.796 115.700 0.136 0.000 3.844 300 S HA -0.011 4.459 4.470 0.000 0.000 0.193 300 S C 0.481 175.294 174.600 0.355 0.000 1.255 300 S CA 0.512 58.880 58.200 0.280 0.000 1.028 300 S CB -0.955 62.458 63.200 0.354 0.000 1.436 300 S HN 0.153 nan 8.310 nan 0.000 0.442 301 D N 0.969 121.492 120.400 0.205 0.000 2.626 301 D HA 0.104 4.745 4.640 0.000 0.000 0.274 301 D C 1.781 178.129 176.300 0.079 0.000 1.045 301 D CA 0.307 54.393 54.000 0.143 0.000 0.925 301 D CB 0.056 40.864 40.800 0.015 0.000 1.260 301 D HN 0.263 nan 8.370 nan 0.000 0.490 302 K N 0.149 120.568 120.400 0.031 0.000 1.984 302 K HA -0.129 4.192 4.320 0.000 0.000 0.209 302 K C 1.977 178.601 176.600 0.041 0.000 1.046 302 K CA 0.902 57.200 56.287 0.019 0.000 0.934 302 K CB -0.363 32.161 32.500 0.039 0.000 0.717 302 K HN 0.041 nan 8.250 nan 0.000 0.438 303 F N 0.645 120.560 119.950 -0.059 0.000 2.271 303 F HA -0.220 4.307 4.527 0.000 0.000 0.302 303 F C 1.183 176.822 175.800 -0.268 0.000 1.063 303 F CA 1.411 59.304 58.000 -0.178 0.000 1.362 303 F CB -0.082 38.747 39.000 -0.286 0.000 1.060 303 F HN 0.059 nan 8.300 nan 0.000 0.521 304 F N -0.304 119.520 119.950 -0.210 0.000 2.343 304 F HA 0.059 4.586 4.527 0.000 0.000 0.286 304 F C 2.425 178.090 175.800 -0.225 0.000 1.057 304 F CA 1.352 59.190 58.000 -0.270 0.000 1.365 304 F CB -1.103 37.838 39.000 -0.099 0.000 1.114 304 F HN -0.123 nan 8.300 nan 0.000 0.545 305 T N -2.191 112.389 114.554 0.043 0.000 3.439 305 T HA 0.074 4.424 4.350 0.000 0.000 0.251 305 T C 0.666 175.257 174.700 -0.182 0.000 1.108 305 T CA 0.031 62.116 62.100 -0.025 0.000 0.982 305 T CB -0.625 68.310 68.868 0.111 0.000 1.024 305 T HN 0.032 nan 8.240 nan 0.000 0.573 306 S N -0.037 115.542 115.700 -0.202 0.000 2.562 306 S HA 0.339 4.809 4.470 0.000 0.000 0.275 306 S C 0.493 174.936 174.600 -0.262 0.000 1.281 306 S CA -0.573 57.536 58.200 -0.153 0.000 1.045 306 S CB 0.640 63.757 63.200 -0.139 0.000 0.962 306 S HN 0.571 nan 8.310 nan 0.000 0.503 307 H N 2.327 121.453 119.070 0.094 0.000 2.422 307 H HA 0.272 4.828 4.556 0.000 0.000 0.303 307 H C 0.665 175.832 175.328 -0.269 0.000 1.033 307 H CA 0.199 56.207 56.048 -0.065 0.000 1.335 307 H CB -0.347 29.269 29.762 -0.243 0.000 1.458 307 H HN 0.613 nan 8.280 nan 0.000 0.556 308 N N 1.197 119.804 118.700 -0.155 0.000 2.131 308 N HA -0.075 4.666 4.740 0.000 0.000 0.276 308 N C 1.258 176.563 175.510 -0.341 0.000 1.295 308 N CA 1.514 54.254 53.050 -0.517 0.000 0.818 308 N CB 0.111 38.340 38.487 -0.430 0.000 1.049 308 N HN 0.719 nan 8.380 nan 0.000 0.484 309 G N 2.734 111.302 108.800 -0.387 0.000 2.217 309 G HA2 -0.253 3.708 3.960 0.000 0.000 0.246 309 G HA3 -0.253 3.708 3.960 0.000 0.000 0.246 309 G C 0.072 174.886 174.900 -0.144 0.000 0.990 309 G CA 0.301 45.267 45.100 -0.224 0.000 0.627 309 G HN 0.588 nan 8.290 nan 0.000 0.522 310 M N 2.161 121.677 119.600 -0.139 0.000 2.227 310 M HA 0.277 4.757 4.480 0.000 0.000 0.349 310 M C 1.188 177.559 176.300 0.118 0.000 1.443 310 M CA 0.008 55.309 55.300 0.002 0.000 1.110 310 M CB 0.373 33.021 32.600 0.078 0.000 1.773 310 M HN 0.404 nan 8.290 nan 0.000 0.463 311 Q N 1.239 121.133 119.800 0.157 0.000 2.841 311 Q HA 0.192 4.533 4.340 0.000 0.000 0.198 311 Q C -0.774 175.519 176.000 0.488 0.000 1.135 311 Q CA 0.287 56.249 55.803 0.265 0.000 1.167 311 Q CB 0.509 29.346 28.738 0.164 0.000 1.288 311 Q HN 0.562 nan 8.270 nan 0.000 0.670 312 F N -0.053 120.120 119.950 0.372 0.000 2.480 312 F HA 0.333 4.860 4.527 0.000 0.000 0.329 312 F C -0.784 175.155 175.800 0.232 0.000 1.091 312 F CA -0.238 57.909 58.000 0.244 0.000 0.972 312 F CB 1.451 40.575 39.000 0.208 0.000 1.150 312 F HN 0.339 nan 8.300 nan 0.000 0.467 313 S N 2.008 117.522 115.700 -0.311 0.000 2.570 313 S HA 0.792 5.262 4.470 0.000 0.000 0.286 313 S C -0.844 173.617 174.600 -0.231 0.000 1.099 313 S CA -0.863 57.273 58.200 -0.105 0.000 0.913 313 S CB 1.835 65.008 63.200 -0.045 0.000 1.085 313 S HN 0.759 nan 8.310 nan 0.000 0.480 314 T N -1.187 113.378 114.554 0.019 0.000 2.903 314 T HA 0.441 4.791 4.350 0.000 0.000 0.299 314 T C 1.121 175.832 174.700 0.019 0.000 1.093 314 T CA -1.144 61.001 62.100 0.074 0.000 1.002 314 T CB 0.917 69.933 68.868 0.247 0.000 1.127 314 T HN 0.913 nan 8.240 nan 0.000 0.488 315 W N 2.686 124.051 121.300 0.109 0.000 2.279 315 W HA -0.240 4.420 4.660 0.000 0.000 0.298 315 W C 0.237 176.797 176.519 0.069 0.000 1.228 315 W CA 2.163 59.556 57.345 0.081 0.000 1.230 315 W CB -1.081 28.427 29.460 0.080 0.000 1.138 315 W HN 0.798 nan 8.180 nan 0.000 0.532 316 D N -0.511 119.276 120.400 -1.021 0.000 2.363 316 D HA 0.047 4.687 4.640 0.000 0.000 0.214 316 D C -0.486 175.537 176.300 -0.461 0.000 1.093 316 D CA -0.169 53.267 54.000 -0.941 0.000 0.837 316 D CB -0.943 38.904 40.800 -1.589 0.000 0.948 316 D HN 0.191 nan 8.370 nan 0.000 0.507 317 N N 0.850 119.371 118.700 -0.298 0.000 2.727 317 N HA 0.048 4.788 4.740 0.000 0.000 0.252 317 N C -1.652 173.762 175.510 -0.160 0.000 1.283 317 N CA -0.376 52.502 53.050 -0.287 0.000 0.782 317 N CB 0.857 39.111 38.487 -0.388 0.000 1.199 317 N HN -0.124 nan 8.380 nan 0.000 0.520 318 D N 1.014 121.332 120.400 -0.136 0.000 2.346 318 D HA 0.134 4.774 4.640 0.000 0.000 0.260 318 D C -0.202 176.057 176.300 -0.068 0.000 1.252 318 D CA 0.456 54.411 54.000 -0.075 0.000 0.895 318 D CB 0.471 41.231 40.800 -0.067 0.000 1.097 318 D HN 0.516 nan 8.370 nan 0.000 0.489 319 N N 1.993 120.677 118.700 -0.028 0.000 2.143 319 N HA 0.042 4.782 4.740 0.000 0.000 0.229 319 N C -0.576 174.955 175.510 0.034 0.000 1.294 319 N CA -0.499 52.549 53.050 -0.002 0.000 0.883 319 N CB 0.629 39.132 38.487 0.026 0.000 1.148 319 N HN 0.412 nan 8.380 nan 0.000 0.511 320 D N 0.164 120.588 120.400 0.040 0.000 2.356 320 D HA 0.085 4.725 4.640 0.000 0.000 0.258 320 D C 0.776 177.118 176.300 0.070 0.000 1.279 320 D CA -0.050 53.993 54.000 0.073 0.000 1.016 320 D CB 0.883 41.738 40.800 0.092 0.000 1.107 320 D HN -0.230 nan 8.370 nan 0.000 0.544 321 K N -1.436 119.031 120.400 0.112 0.000 2.353 321 K HA 0.102 4.422 4.320 0.000 0.000 0.195 321 K C -0.077 176.628 176.600 0.175 0.000 1.031 321 K CA -0.429 55.941 56.287 0.139 0.000 1.079 321 K CB -0.016 32.598 32.500 0.189 0.000 0.857 321 K HN 0.393 nan 8.250 nan 0.000 0.535 322 F N 3.294 123.237 119.950 -0.012 0.000 2.411 322 F HA 0.090 4.617 4.527 0.000 0.000 0.350 322 F C 1.155 176.925 175.800 -0.050 0.000 1.114 322 F CA -1.523 56.437 58.000 -0.067 0.000 1.135 322 F CB 0.973 39.888 39.000 -0.142 0.000 1.120 322 F HN 0.088 nan 8.300 nan 0.000 0.495 323 E N 2.854 122.656 120.200 -0.663 0.000 2.492 323 E HA -0.024 4.326 4.350 0.000 0.000 0.204 323 E C 1.203 177.273 176.600 -0.883 0.000 1.073 323 E CA 0.884 56.907 56.400 -0.629 0.000 0.887 323 E CB -0.281 29.202 29.700 -0.361 0.000 0.813 323 E HN 0.764 nan 8.360 nan 0.000 0.562 324 G N 1.480 109.241 108.800 -1.733 0.000 3.142 324 G HA2 -0.009 3.951 3.960 0.000 0.000 0.178 324 G HA3 -0.009 3.951 3.960 0.000 0.000 0.178 324 G C -0.033 174.657 174.900 -0.351 0.000 1.941 324 G CA 0.018 44.572 45.100 -0.909 0.000 0.902 324 G HN 0.352 nan 8.290 nan 0.000 0.517 325 N N -2.018 116.628 118.700 -0.091 0.000 3.409 325 N HA 0.021 4.761 4.740 0.000 0.000 0.169 325 N C 0.812 176.377 175.510 0.092 0.000 1.443 325 N CA -0.341 52.716 53.050 0.012 0.000 0.933 325 N CB -0.360 38.146 38.487 0.032 0.000 1.669 325 N HN 0.255 nan 8.380 nan 0.000 0.640 326 c N 0.610 119.280 118.600 0.117 0.000 2.326 326 c HA -0.316 4.254 4.570 0.000 0.000 0.269 326 c C 2.969 177.122 174.090 0.105 0.000 1.140 326 c CA 1.880 58.252 56.329 0.071 0.000 1.798 326 c CB -1.491 41.049 42.510 0.051 0.000 2.053 326 c HN 0.861 nan 8.230 nan 0.000 0.438 327 A N -0.072 122.819 122.820 0.118 0.000 1.915 327 A HA -0.339 3.981 4.320 0.000 0.000 0.220 327 A C 2.129 179.852 177.584 0.232 0.000 1.198 327 A CA 2.561 54.693 52.037 0.157 0.000 0.647 327 A CB -0.777 18.286 19.000 0.104 0.000 0.825 327 A HN 0.814 nan 8.150 nan 0.000 0.456 328 E N -0.598 119.743 120.200 0.235 0.000 2.051 328 E HA -0.112 4.238 4.350 0.000 0.000 0.189 328 E C 1.387 178.097 176.600 0.183 0.000 0.979 328 E CA 0.577 57.132 56.400 0.258 0.000 0.803 328 E CB -0.140 29.725 29.700 0.274 0.000 0.761 328 E HN 0.720 nan 8.360 nan 0.000 0.451 329 Q N 0.234 120.133 119.800 0.164 0.000 2.294 329 Q HA -0.021 4.319 4.340 0.000 0.000 0.222 329 Q C -0.359 175.759 176.000 0.196 0.000 0.903 329 Q CA 0.251 56.157 55.803 0.172 0.000 0.966 329 Q CB 0.325 29.154 28.738 0.151 0.000 1.091 329 Q HN 0.287 nan 8.270 nan 0.000 0.438 330 D N -1.482 119.050 120.400 0.219 0.000 2.411 330 D HA 0.043 4.683 4.640 0.000 0.000 0.374 330 D C 0.319 176.775 176.300 0.260 0.000 1.187 330 D CA 0.461 54.642 54.000 0.300 0.000 0.928 330 D CB 0.972 42.007 40.800 0.391 0.000 1.402 330 D HN 0.331 nan 8.370 nan 0.000 0.478 331 G N 2.433 111.351 108.800 0.197 0.000 2.370 331 G HA2 -0.119 3.841 3.960 0.000 0.000 0.295 331 G HA3 -0.119 3.841 3.960 0.000 0.000 0.295 331 G C 0.228 175.234 174.900 0.178 0.000 1.045 331 G CA 1.149 46.335 45.100 0.143 0.000 1.199 331 G HN 0.644 nan 8.290 nan 0.000 0.513 332 S N -1.239 114.614 115.700 0.255 0.000 2.761 332 S HA 0.915 5.385 4.470 0.000 0.000 0.290 332 S C -0.157 174.605 174.600 0.270 0.000 1.222 332 S CA 0.224 58.597 58.200 0.287 0.000 0.954 332 S CB 1.336 64.660 63.200 0.206 0.000 1.281 332 S HN 2.042 nan 8.310 nan 0.000 0.527 333 G N -0.033 108.793 108.800 0.043 0.000 2.731 333 G HA2 0.628 4.588 3.960 0.000 0.000 0.298 333 G HA3 0.628 4.588 3.960 0.000 0.000 0.298 333 G C -1.639 172.718 174.900 -0.905 0.000 1.424 333 G CA -0.434 44.322 45.100 -0.573 0.000 1.029 333 G HN 1.009 nan 8.290 nan 0.000 0.518 334 W N 2.590 122.873 121.300 -1.693 0.000 3.073 334 W HA 0.253 4.913 4.660 0.000 0.000 0.347 334 W C -1.551 174.246 176.519 -1.203 0.000 1.059 334 W CA -1.334 55.122 57.345 -1.481 0.000 1.075 334 W CB 0.679 29.885 29.460 -0.423 0.000 1.467 334 W HN 0.531 nan 8.180 nan 0.000 0.555 335 W N 5.307 126.217 121.300 -0.650 0.000 2.481 335 W HA 0.329 4.990 4.660 0.000 0.000 0.320 335 W C 0.006 176.629 176.519 0.174 0.000 1.209 335 W CA -0.205 57.036 57.345 -0.174 0.000 1.400 335 W CB 0.006 29.363 29.460 -0.172 0.000 1.361 335 W HN -0.108 nan 8.180 nan 0.000 0.456 336 M N 2.377 122.161 119.600 0.306 0.000 2.578 336 M HA 0.264 4.744 4.480 0.000 0.000 0.321 336 M C 0.456 176.860 176.300 0.173 0.000 1.182 336 M CA -0.523 54.956 55.300 0.298 0.000 0.965 336 M CB 1.979 34.703 32.600 0.207 0.000 1.694 336 M HN 0.331 nan 8.290 nan 0.000 0.461 337 N N 1.408 120.182 118.700 0.123 0.000 1.968 337 N HA 0.308 5.048 4.740 0.000 0.000 0.151 337 N C -0.593 174.980 175.510 0.105 0.000 1.344 337 N CA 0.120 53.218 53.050 0.079 0.000 1.057 337 N CB 0.761 39.247 38.487 -0.003 0.000 1.232 337 N HN 0.583 nan 8.380 nan 0.000 0.355 338 K N 0.404 120.853 120.400 0.082 0.000 3.253 338 K HA 0.414 4.734 4.320 0.000 0.000 0.174 338 K C -0.650 175.810 176.600 -0.232 0.000 1.071 338 K CA -0.169 56.079 56.287 -0.065 0.000 0.836 338 K CB -0.330 32.071 32.500 -0.165 0.000 0.922 338 K HN 0.328 nan 8.250 nan 0.000 0.565 339 c N -0.134 118.312 118.600 -0.257 0.000 2.544 339 c HA 0.380 4.950 4.570 0.000 0.000 0.475 339 c C -0.343 173.680 174.090 -0.112 0.000 1.360 339 c CA -0.039 56.158 56.329 -0.221 0.000 2.555 339 c CB -0.086 42.166 42.510 -0.430 0.000 3.012 339 c HN 0.885 nan 8.230 nan 0.000 0.552 340 H N -2.255 116.797 119.070 -0.030 0.000 3.005 340 H HA 0.576 5.132 4.556 0.000 0.000 0.311 340 H C -0.596 174.852 175.328 0.201 0.000 1.366 340 H CA -0.140 55.945 56.048 0.061 0.000 1.210 340 H CB 0.489 30.332 29.762 0.135 0.000 1.894 340 H HN -0.053 nan 8.280 nan 0.000 0.520 341 A N 0.924 124.082 122.820 0.563 0.000 2.545 341 A HA 0.663 4.983 4.320 0.000 0.000 0.263 341 A C 0.592 178.383 177.584 0.346 0.000 1.202 341 A CA 0.315 52.660 52.037 0.514 0.000 0.959 341 A CB -0.111 19.064 19.000 0.292 0.000 1.124 341 A HN 1.254 nan 8.150 nan 0.000 0.543 342 G N -0.736 108.345 108.800 0.468 0.000 2.704 342 G HA2 0.500 4.460 3.960 0.000 0.000 0.280 342 G HA3 0.500 4.460 3.960 0.000 0.000 0.280 342 G C -1.402 173.392 174.900 -0.177 0.000 1.499 342 G CA -0.200 44.998 45.100 0.163 0.000 1.146 342 G HN 0.327 nan 8.290 nan 0.000 0.558 343 H N 3.871 122.593 119.070 -0.580 0.000 2.716 343 H HA 0.259 4.815 4.556 0.000 0.000 0.260 343 H C 0.195 175.006 175.328 -0.862 0.000 1.280 343 H CA -0.645 54.717 56.048 -1.143 0.000 1.506 343 H CB 0.949 30.072 29.762 -1.065 0.000 1.514 343 H HN 0.312 nan 8.280 nan 0.000 0.502 344 L N 3.195 123.791 121.223 -1.044 0.000 2.737 344 L HA 0.150 4.490 4.340 0.000 0.000 0.236 344 L C 0.213 176.862 176.870 -0.369 0.000 1.219 344 L CA 0.227 54.818 54.840 -0.414 0.000 1.021 344 L CB -0.133 41.967 42.059 0.068 0.000 1.291 344 L HN 0.536 nan 8.230 nan 0.000 0.470 345 N N -0.281 118.090 118.700 -0.547 0.000 2.217 345 N HA 0.107 4.847 4.740 0.000 0.000 0.239 345 N C 0.567 175.768 175.510 -0.515 0.000 1.330 345 N CA -0.044 52.768 53.050 -0.396 0.000 0.838 345 N CB 1.136 39.681 38.487 0.097 0.000 1.287 345 N HN 0.148 nan 8.380 nan 0.000 0.498 346 G N 0.155 108.455 108.800 -0.833 0.000 2.569 346 G HA2 0.311 4.271 3.960 0.000 0.000 0.249 346 G HA3 0.311 4.271 3.960 0.000 0.000 0.249 346 G C 0.286 174.971 174.900 -0.358 0.000 1.216 346 G CA -0.202 44.426 45.100 -0.786 0.000 0.845 346 G HN -0.008 nan 8.290 nan 0.000 0.568 347 V N 1.219 121.013 119.914 -0.200 0.000 2.720 347 V HA -0.088 4.032 4.120 0.000 0.000 0.307 347 V C 0.268 176.171 176.094 -0.318 0.000 1.071 347 V CA 0.230 62.402 62.300 -0.212 0.000 1.199 347 V CB 0.220 31.878 31.823 -0.275 0.000 0.900 347 V HN 0.567 nan 8.190 nan 0.000 0.494 348 Y N 5.836 125.926 120.300 -0.349 0.000 2.442 348 Y HA 0.300 4.850 4.550 0.000 0.000 0.330 348 Y C -0.381 175.249 175.900 -0.450 0.000 1.129 348 Y CA -0.028 57.910 58.100 -0.269 0.000 1.365 348 Y CB 0.393 38.771 38.460 -0.137 0.000 1.233 348 Y HN 0.559 nan 8.280 nan 0.000 0.529 349 Y N 4.306 124.327 120.300 -0.466 0.000 2.350 349 Y HA 0.259 4.809 4.550 0.000 0.000 0.338 349 Y C -0.066 175.727 175.900 -0.179 0.000 0.961 349 Y CA -0.993 56.947 58.100 -0.268 0.000 1.100 349 Y CB 1.468 39.683 38.460 -0.408 0.000 1.179 349 Y HN 0.544 nan 8.280 nan 0.000 0.454 350 Q N 1.260 121.108 119.800 0.079 0.000 2.392 350 Q HA 0.399 4.739 4.340 0.000 0.000 0.262 350 Q C 1.244 176.928 176.000 -0.527 0.000 1.003 350 Q CA 1.441 57.226 55.803 -0.030 0.000 0.888 350 Q CB 0.779 29.534 28.738 0.029 0.000 1.260 350 Q HN 0.943 nan 8.270 nan 0.000 0.435 351 G N 1.895 109.752 108.800 -1.571 0.000 2.322 351 G HA2 -0.355 3.605 3.960 0.000 0.000 0.264 351 G HA3 -0.355 3.605 3.960 0.000 0.000 0.264 351 G C 0.974 175.089 174.900 -1.308 0.000 0.992 351 G CA 0.847 45.034 45.100 -1.522 0.000 0.624 351 G HN 1.812 nan 8.290 nan 0.000 0.543 352 G N -1.272 107.098 108.800 -0.717 0.000 3.444 352 G HA2 -0.117 3.843 3.960 0.000 0.000 0.222 352 G HA3 -0.117 3.843 3.960 0.000 0.000 0.222 352 G C 1.177 176.165 174.900 0.147 0.000 1.358 352 G CA 1.664 46.651 45.100 -0.189 0.000 0.880 352 G HN 2.367 nan 8.290 nan 0.000 0.555 353 T N 1.371 116.118 114.554 0.322 0.000 3.058 353 T HA 0.455 4.806 4.350 0.000 0.000 0.249 353 T C 0.207 175.035 174.700 0.214 0.000 0.949 353 T CA 0.456 62.758 62.100 0.337 0.000 1.204 353 T CB -0.492 68.447 68.868 0.118 0.000 0.963 353 T HN 1.349 nan 8.240 nan 0.000 0.634 354 Y N 1.244 121.529 120.300 -0.024 0.000 2.488 354 Y HA 0.775 5.325 4.550 0.000 0.000 0.325 354 Y C 0.023 175.887 175.900 -0.060 0.000 1.204 354 Y CA -2.334 55.688 58.100 -0.129 0.000 1.229 354 Y CB 0.840 38.959 38.460 -0.568 0.000 1.274 354 Y HN 0.570 nan 8.280 nan 0.000 0.493 355 S N 1.105 116.682 115.700 -0.204 0.000 2.648 355 S HA 0.319 4.790 4.470 0.000 0.000 0.305 355 S C 0.644 175.037 174.600 -0.346 0.000 1.094 355 S CA -1.033 56.914 58.200 -0.420 0.000 0.983 355 S CB 1.878 64.890 63.200 -0.315 0.000 1.101 355 S HN 0.856 nan 8.310 nan 0.000 0.514 356 K N 0.297 120.395 120.400 -0.503 0.000 2.442 356 K HA -0.126 4.194 4.320 0.000 0.000 0.199 356 K C 1.699 178.246 176.600 -0.089 0.000 1.044 356 K CA 1.118 57.313 56.287 -0.153 0.000 0.941 356 K CB -0.919 31.453 32.500 -0.215 0.000 0.759 356 K HN 0.716 nan 8.250 nan 0.000 0.472 357 A N 0.967 123.714 122.820 -0.122 0.000 1.829 357 A HA -0.167 4.153 4.320 0.000 0.000 0.216 357 A C 2.239 179.842 177.584 0.031 0.000 1.207 357 A CA 2.234 54.239 52.037 -0.054 0.000 0.622 357 A CB -1.033 17.930 19.000 -0.062 0.000 0.846 357 A HN 0.424 nan 8.150 nan 0.000 0.447 358 S N 0.123 115.880 115.700 0.095 0.000 2.392 358 S HA -0.126 4.344 4.470 0.000 0.000 0.232 358 S C 1.288 176.023 174.600 0.225 0.000 1.041 358 S CA 1.268 59.584 58.200 0.193 0.000 1.026 358 S CB -1.299 62.110 63.200 0.349 0.000 0.845 358 S HN 0.958 nan 8.310 nan 0.000 0.465 359 T N 1.447 116.142 114.554 0.235 0.000 2.849 359 T HA 0.045 4.395 4.350 0.000 0.000 0.289 359 T C -1.729 173.063 174.700 0.153 0.000 1.010 359 T CA -1.004 61.242 62.100 0.243 0.000 1.161 359 T CB 0.395 69.390 68.868 0.211 0.000 0.989 359 T HN 0.031 nan 8.240 nan 0.000 0.523 360 P HA -0.037 nan 4.420 nan 0.000 0.214 360 P C 0.892 178.244 177.300 0.086 0.000 1.163 360 P CA 1.079 64.244 63.100 0.110 0.000 0.883 360 P CB 0.036 31.806 31.700 0.117 0.000 0.788 361 N N -2.401 116.371 118.700 0.120 0.000 2.236 361 N HA 0.248 4.988 4.740 0.000 0.000 0.196 361 N C 0.945 176.403 175.510 -0.086 0.000 1.114 361 N CA 0.794 53.901 53.050 0.095 0.000 0.859 361 N CB 0.048 38.689 38.487 0.258 0.000 0.982 361 N HN 0.126 nan 8.380 nan 0.000 0.493 362 G N -0.444 108.314 108.800 -0.070 0.000 2.141 362 G HA2 -0.282 3.678 3.960 0.000 0.000 0.242 362 G HA3 -0.282 3.678 3.960 0.000 0.000 0.242 362 G C -0.695 174.047 174.900 -0.264 0.000 0.982 362 G CA -0.118 44.864 45.100 -0.198 0.000 0.662 362 G HN 0.317 nan 8.290 nan 0.000 0.527 363 Y N 1.526 121.871 120.300 0.076 0.000 2.364 363 Y HA 0.424 4.974 4.550 0.000 0.000 0.340 363 Y C 0.451 176.393 175.900 0.070 0.000 0.975 363 Y CA -1.382 56.732 58.100 0.023 0.000 1.089 363 Y CB 1.143 39.587 38.460 -0.026 0.000 1.192 363 Y HN 0.270 nan 8.280 nan 0.000 0.454 364 D N 1.576 122.043 120.400 0.113 0.000 2.570 364 D HA -0.122 4.518 4.640 0.000 0.000 0.243 364 D C -0.074 176.421 176.300 0.324 0.000 1.171 364 D CA 0.334 54.377 54.000 0.072 0.000 0.879 364 D CB 0.141 40.716 40.800 -0.375 0.000 1.143 364 D HN 0.932 nan 8.370 nan 0.000 0.511 365 N N 1.203 120.181 118.700 0.463 0.000 2.299 365 N HA 0.210 4.951 4.740 0.000 0.000 0.246 365 N C 0.679 176.361 175.510 0.287 0.000 1.254 365 N CA -0.936 52.401 53.050 0.478 0.000 0.879 365 N CB 0.804 39.532 38.487 0.401 0.000 1.214 365 N HN 0.356 nan 8.380 nan 0.000 0.510 366 G N 0.675 109.584 108.800 0.183 0.000 2.588 366 G HA2 0.326 4.287 3.960 0.000 0.000 0.278 366 G HA3 0.326 4.287 3.960 0.000 0.000 0.278 366 G C 0.119 174.909 174.900 -0.182 0.000 1.307 366 G CA -0.822 44.191 45.100 -0.144 0.000 1.016 366 G HN 0.294 nan 8.290 nan 0.000 0.503 367 I N 1.548 121.975 120.570 -0.238 0.000 2.270 367 I HA 0.138 4.308 4.170 0.000 0.000 0.294 367 I C 0.486 176.525 176.117 -0.130 0.000 1.164 367 I CA 0.176 61.312 61.300 -0.273 0.000 1.680 367 I CB -0.998 36.827 38.000 -0.293 0.000 1.494 367 I HN 0.253 nan 8.210 nan 0.000 0.767 368 I N 0.579 121.120 120.570 -0.049 0.000 2.783 368 I HA 0.486 4.656 4.170 0.000 0.000 0.312 368 I C -0.585 175.658 176.117 0.210 0.000 0.988 368 I CA -0.552 60.806 61.300 0.098 0.000 1.182 368 I CB 2.175 40.261 38.000 0.143 0.000 1.368 368 I HN 0.494 nan 8.210 nan 0.000 0.511 369 W N 4.103 125.450 121.300 0.078 0.000 2.362 369 W HA 0.437 5.098 4.660 0.000 0.000 0.286 369 W C 0.229 176.834 176.519 0.143 0.000 1.036 369 W CA -0.352 57.050 57.345 0.095 0.000 1.236 369 W CB 1.698 31.212 29.460 0.090 0.000 1.142 369 W HN 0.929 nan 8.180 nan 0.000 0.317 370 A N 2.191 124.961 122.820 -0.083 0.000 1.896 370 A HA -0.325 3.996 4.320 0.000 0.000 0.220 370 A C 1.892 179.245 177.584 -0.384 0.000 1.206 370 A CA 3.124 55.122 52.037 -0.065 0.000 0.647 370 A CB -1.244 17.831 19.000 0.125 0.000 0.828 370 A HN 0.707 nan 8.150 nan 0.000 0.455 371 T N -5.866 108.323 114.554 -0.607 0.000 3.309 371 T HA -0.098 4.252 4.350 0.000 0.000 0.265 371 T C 0.761 175.441 174.700 -0.034 0.000 1.194 371 T CA 1.431 63.226 62.100 -0.508 0.000 1.037 371 T CB -0.324 68.277 68.868 -0.446 0.000 0.917 371 T HN 0.755 nan 8.240 nan 0.000 0.558 372 W N 0.440 121.688 121.300 -0.086 0.000 3.900 372 W HA 0.419 5.079 4.660 0.000 0.000 0.186 372 W C -0.517 176.060 176.519 0.097 0.000 1.082 372 W CA -0.322 57.062 57.345 0.065 0.000 1.537 372 W CB 0.901 30.488 29.460 0.212 0.000 0.639 372 W HN -0.163 nan 8.180 nan 0.000 0.912 373 K N 0.221 120.639 120.400 0.030 0.000 2.466 373 K HA 0.342 4.662 4.320 0.000 0.000 0.260 373 K C 0.338 177.003 176.600 0.109 0.000 1.011 373 K CA 0.058 56.307 56.287 -0.064 0.000 0.871 373 K CB 0.875 33.369 32.500 -0.011 0.000 1.404 373 K HN -0.100 nan 8.250 nan 0.000 0.450 374 T N -1.539 113.081 114.554 0.111 0.000 2.576 374 T HA -0.073 4.277 4.350 0.000 0.000 0.351 374 T C 1.104 175.917 174.700 0.188 0.000 1.066 374 T CA 0.475 62.687 62.100 0.187 0.000 1.046 374 T CB 0.464 69.447 68.868 0.192 0.000 0.999 374 T HN 0.719 nan 8.240 nan 0.000 0.544 375 R N -0.774 119.740 120.500 0.024 0.000 2.300 375 R HA 0.115 4.455 4.340 0.000 0.000 0.199 375 R C 0.057 176.048 176.300 -0.515 0.000 0.920 375 R CA -0.190 55.728 56.100 -0.303 0.000 1.046 375 R CB 0.330 30.124 30.300 -0.843 0.000 0.984 375 R HN 0.763 nan 8.270 nan 0.000 0.493 376 W N 0.866 122.133 121.300 -0.055 0.000 1.817 376 W HA 0.246 4.906 4.660 0.000 0.000 0.289 376 W C -1.355 175.223 176.519 0.098 0.000 0.841 376 W CA -0.712 56.421 57.345 -0.353 0.000 2.216 376 W CB 0.303 29.471 29.460 -0.486 0.000 2.396 376 W HN -0.009 nan 8.180 nan 0.000 0.421 377 Y N 0.990 121.498 120.300 0.346 0.000 2.283 377 Y HA 0.212 4.762 4.550 0.000 0.000 0.329 377 Y C -0.193 175.834 175.900 0.212 0.000 1.181 377 Y CA -0.895 57.364 58.100 0.263 0.000 1.283 377 Y CB 0.277 38.807 38.460 0.118 0.000 1.186 377 Y HN -0.092 nan 8.280 nan 0.000 0.436 378 S N 4.877 120.496 115.700 -0.134 0.000 2.624 378 S HA 0.684 5.154 4.470 0.000 0.000 0.263 378 S C -0.073 174.273 174.600 -0.423 0.000 1.287 378 S CA -0.485 57.554 58.200 -0.268 0.000 0.990 378 S CB 0.354 63.382 63.200 -0.288 0.000 0.950 378 S HN 0.557 nan 8.310 nan 0.000 0.561 379 M N 2.413 121.830 119.600 -0.305 0.000 2.528 379 M HA 0.394 4.874 4.480 0.000 0.000 0.318 379 M C 1.041 177.157 176.300 -0.306 0.000 1.195 379 M CA -0.428 54.715 55.300 -0.263 0.000 1.000 379 M CB 1.084 33.614 32.600 -0.117 0.000 1.615 379 M HN 0.861 nan 8.290 nan 0.000 0.469 380 K N 0.969 121.110 120.400 -0.432 0.000 2.186 380 K HA 0.063 4.383 4.320 0.000 0.000 0.202 380 K C -0.230 176.217 176.600 -0.255 0.000 1.052 380 K CA 1.192 57.071 56.287 -0.680 0.000 0.965 380 K CB 0.628 32.239 32.500 -1.481 0.000 0.746 380 K HN 0.500 nan 8.250 nan 0.000 0.457 381 K N 0.851 121.135 120.400 -0.194 0.000 2.581 381 K HA 0.110 4.430 4.320 0.000 0.000 0.249 381 K C -1.532 175.002 176.600 -0.110 0.000 0.966 381 K CA -0.500 55.719 56.287 -0.114 0.000 0.811 381 K CB 2.160 34.585 32.500 -0.126 0.000 1.223 381 K HN 0.076 nan 8.250 nan 0.000 0.438 382 T N -0.826 113.666 114.554 -0.102 0.000 2.841 382 T HA 0.449 4.799 4.350 0.000 0.000 0.285 382 T C -0.440 174.183 174.700 -0.128 0.000 0.991 382 T CA -0.662 61.360 62.100 -0.130 0.000 0.966 382 T CB 1.421 70.213 68.868 -0.125 0.000 0.962 382 T HN 0.497 nan 8.240 nan 0.000 0.438 383 T N 2.787 117.251 114.554 -0.151 0.000 2.963 383 T HA 0.518 4.868 4.350 0.000 0.000 0.328 383 T C -0.201 174.425 174.700 -0.125 0.000 1.048 383 T CA -0.855 61.166 62.100 -0.131 0.000 1.033 383 T CB 0.340 69.143 68.868 -0.109 0.000 1.010 383 T HN 0.721 nan 8.240 nan 0.000 0.469 384 M N 5.015 124.575 119.600 -0.066 0.000 2.094 384 M HA 0.357 4.837 4.480 0.000 0.000 0.348 384 M C -0.039 176.475 176.300 0.358 0.000 1.267 384 M CA -0.456 54.907 55.300 0.106 0.000 1.125 384 M CB 0.734 33.427 32.600 0.155 0.000 1.527 384 M HN 0.625 nan 8.290 nan 0.000 0.447 385 K N 4.859 125.324 120.400 0.108 0.000 2.502 385 K HA 0.639 4.959 4.320 0.000 0.000 0.254 385 K C -0.537 176.145 176.600 0.136 0.000 0.947 385 K CA -0.744 55.611 56.287 0.112 0.000 0.834 385 K CB 1.520 34.004 32.500 -0.026 0.000 1.112 385 K HN 0.749 nan 8.250 nan 0.000 0.427 386 I N 0.572 121.178 120.570 0.060 0.000 3.468 386 I HA 0.605 4.776 4.170 0.000 0.000 0.276 386 I C -0.062 176.298 176.117 0.405 0.000 1.182 386 I CA -1.040 60.349 61.300 0.149 0.000 0.881 386 I CB 0.657 38.601 38.000 -0.094 0.000 1.609 386 I HN 0.845 nan 8.210 nan 0.000 0.780 387 I N -0.161 120.618 120.570 0.349 0.000 2.624 387 I HA 0.252 4.423 4.170 0.000 0.000 0.296 387 I C -2.940 173.285 176.117 0.181 0.000 1.792 387 I CA -1.455 59.929 61.300 0.140 0.000 0.970 387 I CB 2.513 40.161 38.000 -0.586 0.000 1.502 387 I HN 0.381 nan 8.210 nan 0.000 0.549 388 P HA 0.113 nan 4.420 nan 0.000 0.270 388 P C 0.266 177.474 177.300 -0.153 0.000 1.242 388 P CA 0.055 62.837 63.100 -0.530 0.000 0.768 388 P CB 0.125 31.489 31.700 -0.559 0.000 0.820 389 F N 5.581 125.397 119.950 -0.222 0.000 2.451 389 F HA -0.327 4.200 4.527 0.000 0.000 0.311 389 F C 1.307 177.014 175.800 -0.154 0.000 1.385 389 F CA 1.999 59.918 58.000 -0.134 0.000 1.281 389 F CB -1.409 37.541 39.000 -0.083 0.000 0.869 389 F HN 0.549 nan 8.300 nan 0.000 0.620 390 N N 2.103 120.664 118.700 -0.231 0.000 2.882 390 N HA -0.296 4.445 4.740 0.000 0.000 0.281 390 N C 0.055 175.441 175.510 -0.207 0.000 0.990 390 N CA 1.134 53.979 53.050 -0.343 0.000 0.871 390 N CB -0.900 37.440 38.487 -0.245 0.000 0.923 390 N HN 0.717 nan 8.380 nan 0.000 0.596 391 R N 0.000 120.417 120.500 -0.138 0.000 2.786 391 R HA 0.000 4.340 4.340 0.000 0.000 0.208 391 R CA 0.000 56.044 56.100 -0.093 0.000 0.921 391 R CB 0.000 30.208 30.300 -0.153 0.000 0.687 391 R HN 0.000 nan 8.270 nan 0.000 0.535