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 2aef_1_B DATA FIRST_RESID 116 DATA SEQUENCE RHVVICGWSE STLECLRELR GSEVFVLAED ENVRKKVLRS GANFVHGDPT DATA SEQUENCE RVSDLEKANV RGARAVIVDL ESDSETIHCI LGIRKIDESV RIIAEAERYE DATA SEQUENCE NIEQLRMAGA DQVISPFVIS GRLMSRSIDD GYEAMFVQDV LAEESTRRMV DATA SEQUENCE EVPIPEGSKL EGVSVLDADI HDVTGVIIIG VGRGDELIID PPRDYSFRAG DATA SEQUENCE DIILGIGKPE EIERLKNYI 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 116 R HA 0.000 nan 4.340 nan 0.000 0.208 116 R C 0.000 176.442 176.300 0.236 0.000 0.893 116 R CA 0.000 56.192 56.100 0.153 0.000 0.921 116 R CB 0.000 30.337 30.300 0.061 0.000 0.687 117 H N -0.961 118.171 119.070 0.102 0.000 3.016 117 H HA 0.841 5.407 4.556 0.018 0.000 0.362 117 H C -1.416 173.996 175.328 0.140 0.000 1.233 117 H CA -0.762 55.384 56.048 0.163 0.000 1.124 117 H CB 1.320 31.276 29.762 0.324 0.000 1.850 117 H HN 0.569 nan 8.280 nan 0.000 0.549 118 V N 1.517 121.543 119.914 0.187 0.000 2.628 118 V HA 0.395 4.526 4.120 0.019 0.000 0.306 118 V C -0.159 176.074 176.094 0.232 0.000 1.045 118 V CA -0.856 61.507 62.300 0.104 0.000 0.905 118 V CB 1.940 33.815 31.823 0.087 0.000 0.997 118 V HN 0.607 nan 8.190 nan 0.000 0.436 119 V N 5.260 125.270 119.914 0.159 0.000 2.495 119 V HA 0.541 4.672 4.120 0.019 0.000 0.298 119 V C -0.371 175.807 176.094 0.141 0.000 1.031 119 V CA -0.452 61.965 62.300 0.196 0.000 0.871 119 V CB 1.876 33.778 31.823 0.130 0.000 0.988 119 V HN 0.648 nan 8.190 nan 0.000 0.432 120 I N 3.552 124.222 120.570 0.167 0.000 2.378 120 I HA 0.412 4.593 4.170 0.019 0.000 0.291 120 I C -0.645 175.564 176.117 0.154 0.000 0.992 120 I CA -0.232 61.163 61.300 0.157 0.000 1.154 120 I CB 1.658 39.785 38.000 0.211 0.000 1.315 120 I HN 0.532 nan 8.210 nan 0.000 0.448 121 C N 5.392 124.765 119.300 0.122 0.000 2.264 121 C HA 0.825 5.297 4.460 0.019 0.000 0.324 121 C C 0.571 175.642 174.990 0.134 0.000 1.267 121 C CA -0.486 58.599 59.018 0.111 0.000 1.618 121 C CB -0.228 27.555 27.740 0.072 0.000 2.278 121 C HN 1.069 nan 8.230 nan 0.000 0.499 122 G N 3.254 112.165 108.800 0.184 0.000 2.784 122 G HA2 -0.050 3.921 3.960 0.019 0.000 0.686 122 G HA3 -0.050 3.921 3.960 0.019 0.000 0.686 122 G C -0.997 174.099 174.900 0.326 0.000 1.156 122 G CA -0.670 44.556 45.100 0.211 0.000 0.757 122 G HN 0.912 nan 8.290 nan 0.000 0.642 123 W N 3.970 125.331 121.300 0.102 0.000 2.411 123 W HA 0.652 5.322 4.660 0.016 0.000 0.317 123 W C 0.275 176.832 176.519 0.063 0.000 1.030 123 W CA -0.113 57.288 57.345 0.093 0.000 1.239 123 W CB 1.809 31.340 29.460 0.119 0.000 1.304 123 W HN 1.342 nan 8.180 nan 0.000 0.437 124 S N 2.873 118.318 115.700 -0.426 0.000 2.705 124 S HA 0.287 4.768 4.470 0.019 0.000 0.280 124 S C 0.451 174.749 174.600 -0.504 0.000 1.174 124 S CA -0.665 57.324 58.200 -0.352 0.000 0.823 124 S CB 2.154 65.262 63.200 -0.153 0.000 1.162 124 S HN 0.497 nan 8.310 nan 0.000 0.487 125 E N 1.083 121.100 120.200 -0.305 0.000 2.204 125 E HA -0.055 4.306 4.350 0.019 0.000 0.195 125 E C 1.812 178.267 176.600 -0.241 0.000 0.990 125 E CA 1.319 57.563 56.400 -0.259 0.000 0.821 125 E CB -0.360 29.256 29.700 -0.140 0.000 0.750 125 E HN 0.576 nan 8.360 nan 0.000 0.477 126 S N 0.171 115.744 115.700 -0.211 0.000 2.357 126 S HA -0.107 4.374 4.470 0.019 0.000 0.221 126 S C 2.206 176.697 174.600 -0.182 0.000 1.031 126 S CA 1.703 59.801 58.200 -0.169 0.000 0.982 126 S CB -0.298 62.818 63.200 -0.141 0.000 0.853 126 S HN 0.519 nan 8.310 nan 0.000 0.458 127 T N 0.776 115.193 114.554 -0.228 0.000 2.995 127 T HA 0.055 4.416 4.350 0.019 0.000 0.269 127 T C 1.736 176.258 174.700 -0.296 0.000 1.091 127 T CA 0.690 62.682 62.100 -0.180 0.000 1.128 127 T CB -0.384 68.450 68.868 -0.056 0.000 0.891 127 T HN 0.185 nan 8.240 nan 0.000 0.492 128 L N 1.707 122.555 121.223 -0.625 0.000 2.056 128 L HA 0.139 4.490 4.340 0.019 0.000 0.207 128 L C 2.493 179.257 176.870 -0.177 0.000 1.078 128 L CA 2.063 56.548 54.840 -0.592 0.000 0.749 128 L CB -1.067 40.581 42.059 -0.685 0.000 0.901 128 L HN 0.269 nan 8.230 nan 0.000 0.433 129 E N -0.935 119.165 120.200 -0.165 0.000 2.106 129 E HA -0.236 4.125 4.350 0.019 0.000 0.192 129 E C 2.347 178.920 176.600 -0.045 0.000 0.984 129 E CA 1.601 57.951 56.400 -0.083 0.000 0.806 129 E CB -0.896 28.752 29.700 -0.087 0.000 0.750 129 E HN 0.609 nan 8.360 nan 0.000 0.458 130 C N -0.241 119.031 119.300 -0.048 0.000 2.432 130 C HA -0.084 4.387 4.460 0.019 0.000 0.277 130 C C 2.561 177.571 174.990 0.033 0.000 1.249 130 C CA 1.085 60.099 59.018 -0.007 0.000 1.725 130 C CB -1.331 26.408 27.740 -0.001 0.000 2.028 130 C HN 0.622 nan 8.230 nan 0.000 0.477 131 L N 1.631 122.897 121.223 0.072 0.000 2.042 131 L HA -0.087 4.264 4.340 0.019 0.000 0.210 131 L C 2.715 179.635 176.870 0.084 0.000 1.076 131 L CA 1.908 56.821 54.840 0.122 0.000 0.749 131 L CB -0.992 41.218 42.059 0.253 0.000 0.893 131 L HN 0.339 nan 8.230 nan 0.000 0.432 132 R N -0.551 119.987 120.500 0.064 0.000 2.105 132 R HA -0.122 4.229 4.340 0.019 0.000 0.239 132 R C 1.887 178.202 176.300 0.026 0.000 1.135 132 R CA 1.326 57.452 56.100 0.043 0.000 0.967 132 R CB -0.341 29.975 30.300 0.026 0.000 0.861 132 R HN 0.416 nan 8.270 nan 0.000 0.442 133 E N 0.508 120.719 120.200 0.018 0.000 2.427 133 E HA -0.046 4.315 4.350 0.019 0.000 0.196 133 E C 1.163 177.772 176.600 0.015 0.000 1.028 133 E CA 0.651 57.056 56.400 0.009 0.000 0.864 133 E CB 0.259 29.958 29.700 -0.002 0.000 0.813 133 E HN 0.373 nan 8.360 nan 0.000 0.514 134 L N 1.888 123.127 121.223 0.027 0.000 2.791 134 L HA 0.161 4.513 4.340 0.019 0.000 0.239 134 L C 0.577 177.463 176.870 0.027 0.000 1.203 134 L CA -0.334 54.524 54.840 0.029 0.000 1.002 134 L CB 0.013 42.097 42.059 0.042 0.000 1.295 134 L HN -0.078 nan 8.230 nan 0.000 0.504 135 R N 0.224 120.737 120.500 0.023 0.000 2.538 135 R HA 0.227 4.578 4.340 0.019 0.000 0.282 135 R C 0.840 177.148 176.300 0.013 0.000 1.009 135 R CA 0.762 56.873 56.100 0.018 0.000 1.063 135 R CB -0.053 30.256 30.300 0.015 0.000 0.945 135 R HN 0.234 nan 8.270 nan 0.000 0.414 136 G N 1.152 109.957 108.800 0.009 0.000 2.176 136 G HA2 -0.312 3.660 3.960 0.019 0.000 0.232 136 G HA3 -0.312 3.660 3.960 0.019 0.000 0.232 136 G C -0.021 174.886 174.900 0.012 0.000 0.986 136 G CA 0.235 45.339 45.100 0.008 0.000 0.643 136 G HN 0.885 nan 8.290 nan 0.000 0.522 137 S N -0.314 115.396 115.700 0.015 0.000 2.578 137 S HA 0.611 5.092 4.470 0.019 0.000 0.301 137 S C -0.158 174.452 174.600 0.017 0.000 1.091 137 S CA -0.047 58.169 58.200 0.025 0.000 1.032 137 S CB 1.838 65.059 63.200 0.035 0.000 1.064 137 S HN 0.407 nan 8.310 nan 0.000 0.508 138 E N 2.390 122.611 120.200 0.035 0.000 2.259 138 E HA 0.481 4.842 4.350 0.019 0.000 0.281 138 E C -1.290 175.327 176.600 0.028 0.000 1.037 138 E CA -0.392 56.007 56.400 -0.002 0.000 0.854 138 E CB 0.748 30.477 29.700 0.049 0.000 1.051 138 E HN 0.466 nan 8.360 nan 0.000 0.409 139 V N 5.132 124.983 119.914 -0.106 0.000 2.789 139 V HA 0.438 4.569 4.120 0.019 0.000 0.311 139 V C -1.010 174.945 176.094 -0.231 0.000 1.073 139 V CA -0.804 61.485 62.300 -0.018 0.000 0.921 139 V CB 1.619 33.467 31.823 0.042 0.000 1.009 139 V HN 0.540 nan 8.190 nan 0.000 0.426 140 F N 2.177 122.184 119.950 0.095 0.000 2.467 140 F HA 0.680 5.217 4.527 0.017 0.000 0.336 140 F C -0.067 175.771 175.800 0.064 0.000 1.123 140 F CA -0.827 57.209 58.000 0.059 0.000 0.964 140 F CB 2.076 41.104 39.000 0.046 0.000 1.136 140 F HN 0.140 nan 8.300 nan 0.000 0.447 141 V N 5.017 125.040 119.914 0.183 0.000 2.384 141 V HA 0.394 4.525 4.120 0.019 0.000 0.287 141 V C -0.818 175.281 176.094 0.007 0.000 1.020 141 V CA -0.700 61.702 62.300 0.169 0.000 0.850 141 V CB 1.681 33.641 31.823 0.228 0.000 0.987 141 V HN 0.513 nan 8.190 nan 0.000 0.436 142 L N 5.628 126.867 121.223 0.027 0.000 2.280 142 L HA 0.924 5.275 4.340 0.019 0.000 0.287 142 L C -0.019 176.858 176.870 0.013 0.000 1.023 142 L CA 0.108 54.897 54.840 -0.086 0.000 0.819 142 L CB 0.889 42.928 42.059 -0.033 0.000 1.212 142 L HN 0.799 nan 8.230 nan 0.000 0.420 143 A N 3.790 126.598 122.820 -0.020 0.000 2.606 143 A HA 0.527 4.858 4.320 0.019 0.000 0.293 143 A C 0.207 177.923 177.584 0.221 0.000 1.082 143 A CA -0.500 51.649 52.037 0.186 0.000 0.685 143 A CB 1.011 20.246 19.000 0.392 0.000 1.284 143 A HN 0.739 nan 8.150 nan 0.000 0.408 144 E N 0.067 120.387 120.200 0.201 0.000 2.371 144 E HA -0.066 4.295 4.350 0.019 0.000 0.194 144 E C -0.532 176.311 176.600 0.406 0.000 1.012 144 E CA 0.360 56.870 56.400 0.185 0.000 0.860 144 E CB 0.277 30.036 29.700 0.097 0.000 0.811 144 E HN 0.586 nan 8.360 nan 0.000 0.502 145 D N 1.157 121.771 120.400 0.358 0.000 2.380 145 D HA -0.019 4.633 4.640 0.019 0.000 0.230 145 D C 0.722 177.136 176.300 0.189 0.000 1.154 145 D CA -0.045 54.105 54.000 0.250 0.000 0.859 145 D CB 1.216 42.118 40.800 0.170 0.000 1.045 145 D HN -0.155 nan 8.370 nan 0.000 0.495 146 E N 3.312 123.496 120.200 -0.027 0.000 2.338 146 E HA -0.207 4.155 4.350 0.019 0.000 0.197 146 E C 1.176 177.603 176.600 -0.288 0.000 1.007 146 E CA 1.082 57.294 56.400 -0.313 0.000 0.849 146 E CB -0.196 29.116 29.700 -0.647 0.000 0.774 146 E HN 0.553 nan 8.360 nan 0.000 0.506 147 N N -0.249 118.338 118.700 -0.189 0.000 2.550 147 N HA -0.124 4.627 4.740 0.019 0.000 0.186 147 N C 1.325 176.670 175.510 -0.275 0.000 1.110 147 N CA 1.196 54.134 53.050 -0.188 0.000 0.912 147 N CB -0.162 38.272 38.487 -0.088 0.000 0.968 147 N HN 0.213 nan 8.380 nan 0.000 0.448 148 V N -3.738 115.909 119.914 -0.444 0.000 3.647 148 V HA 0.281 4.413 4.120 0.019 0.000 0.279 148 V C 2.164 177.696 176.094 -0.936 0.000 1.314 148 V CA -0.053 61.884 62.300 -0.605 0.000 1.125 148 V CB -0.705 30.712 31.823 -0.676 0.000 0.907 148 V HN 0.150 nan 8.190 nan 0.000 0.434 149 R N 1.539 121.416 120.500 -1.037 0.000 2.091 149 R HA -0.175 4.177 4.340 0.019 0.000 0.238 149 R C 2.396 178.402 176.300 -0.490 0.000 1.136 149 R CA 2.588 58.113 56.100 -0.959 0.000 0.959 149 R CB -0.372 29.573 30.300 -0.592 0.000 0.856 149 R HN 0.600 nan 8.270 nan 0.000 0.437 150 K N 1.547 121.741 120.400 -0.343 0.000 1.985 150 K HA -0.203 4.129 4.320 0.019 0.000 0.210 150 K C 2.002 178.485 176.600 -0.195 0.000 1.047 150 K CA 1.876 58.038 56.287 -0.209 0.000 0.932 150 K CB -0.762 31.649 32.500 -0.148 0.000 0.716 150 K HN 0.374 nan 8.250 nan 0.000 0.439 151 K N 0.103 120.378 120.400 -0.209 0.000 2.103 151 K HA -0.101 4.230 4.320 0.019 0.000 0.207 151 K C 2.137 178.626 176.600 -0.185 0.000 1.048 151 K CA 1.416 57.629 56.287 -0.123 0.000 0.930 151 K CB -0.369 32.116 32.500 -0.025 0.000 0.716 151 K HN 0.180 nan 8.250 nan 0.000 0.444 152 V N 1.600 121.245 119.914 -0.449 0.000 2.295 152 V HA -0.257 3.874 4.120 0.019 0.000 0.246 152 V C 2.272 178.246 176.094 -0.200 0.000 1.049 152 V CA 1.597 63.606 62.300 -0.485 0.000 1.024 152 V CB -0.347 31.094 31.823 -0.637 0.000 0.648 152 V HN 0.323 nan 8.190 nan 0.000 0.447 153 L N -0.523 120.595 121.223 -0.175 0.000 2.027 153 L HA -0.159 4.192 4.340 0.019 0.000 0.206 153 L C 2.781 179.612 176.870 -0.066 0.000 1.074 153 L CA 1.681 56.462 54.840 -0.098 0.000 0.745 153 L CB -0.661 41.344 42.059 -0.090 0.000 0.898 153 L HN 0.232 nan 8.230 nan 0.000 0.433 154 R N -0.341 120.121 120.500 -0.064 0.000 2.127 154 R HA -0.100 4.251 4.340 0.019 0.000 0.238 154 R C 2.171 178.469 176.300 -0.003 0.000 1.134 154 R CA 1.406 57.488 56.100 -0.030 0.000 0.975 154 R CB -0.404 29.882 30.300 -0.023 0.000 0.865 154 R HN 0.212 nan 8.270 nan 0.000 0.447 155 S N -0.224 115.482 115.700 0.011 0.000 2.603 155 S HA 0.079 4.560 4.470 0.019 0.000 0.229 155 S C 0.831 175.459 174.600 0.046 0.000 0.972 155 S CA 0.725 58.963 58.200 0.064 0.000 0.935 155 S CB 0.488 63.787 63.200 0.166 0.000 0.769 155 S HN 0.675 nan 8.310 nan 0.000 0.536 156 G N 0.939 109.742 108.800 0.006 0.000 2.452 156 G HA2 0.157 4.128 3.960 0.019 0.000 0.275 156 G HA3 0.157 4.128 3.960 0.019 0.000 0.275 156 G C -0.212 174.674 174.900 -0.023 0.000 1.131 156 G CA -0.102 44.993 45.100 -0.008 0.000 1.031 156 G HN 0.923 nan 8.290 nan 0.000 0.511 157 A N -0.368 122.421 122.820 -0.053 0.000 2.566 157 A HA 0.779 5.110 4.320 0.019 0.000 0.290 157 A C -0.481 177.027 177.584 -0.126 0.000 1.071 157 A CA -0.477 51.503 52.037 -0.095 0.000 0.658 157 A CB 0.713 19.698 19.000 -0.026 0.000 1.285 157 A HN 0.515 nan 8.150 nan 0.000 0.427 158 N N -0.124 118.434 118.700 -0.235 0.000 2.456 158 N HA 0.550 5.301 4.740 0.019 0.000 0.288 158 N C -1.567 173.948 175.510 0.008 0.000 1.059 158 N CA -0.135 52.808 53.050 -0.179 0.000 0.946 158 N CB 1.204 39.434 38.487 -0.427 0.000 1.150 158 N HN 0.501 nan 8.380 nan 0.000 0.479 159 F N 3.457 123.364 119.950 -0.070 0.000 2.411 159 F HA 0.384 4.921 4.527 0.016 0.000 0.352 159 F C -0.784 175.040 175.800 0.039 0.000 1.123 159 F CA -0.678 57.298 58.000 -0.040 0.000 1.044 159 F CB 0.746 39.676 39.000 -0.117 0.000 1.135 159 F HN 0.065 nan 8.300 nan 0.000 0.461 160 V N 6.105 125.621 119.914 -0.664 0.000 2.370 160 V HA 0.153 4.285 4.120 0.019 0.000 0.283 160 V C -0.582 175.031 176.094 -0.801 0.000 1.023 160 V CA -0.739 61.272 62.300 -0.483 0.000 0.857 160 V CB 0.848 32.553 31.823 -0.196 0.000 0.985 160 V HN 0.670 nan 8.190 nan 0.000 0.443 161 H N 3.675 122.394 119.070 -0.585 0.000 2.800 161 H HA 0.676 5.242 4.556 0.016 0.000 0.291 161 H C 0.250 175.477 175.328 -0.168 0.000 1.076 161 H CA 0.715 56.565 56.048 -0.331 0.000 1.452 161 H CB 0.690 30.458 29.762 0.010 0.000 1.461 161 H HN 0.891 nan 8.280 nan 0.000 0.488 162 G N 3.332 111.920 108.800 -0.352 0.000 2.340 162 G HA2 0.161 4.132 3.960 0.019 0.000 0.299 162 G HA3 0.161 4.132 3.960 0.019 0.000 0.299 162 G C -1.625 173.170 174.900 -0.175 0.000 1.291 162 G CA -0.817 44.102 45.100 -0.301 0.000 0.841 162 G HN 0.564 nan 8.290 nan 0.000 0.500 163 D N 0.031 120.357 120.400 -0.123 0.000 2.373 163 D HA 0.538 5.189 4.640 0.019 0.000 0.227 163 D C -1.535 174.744 176.300 -0.035 0.000 1.091 163 D CA -2.226 51.736 54.000 -0.062 0.000 0.840 163 D CB 2.168 42.932 40.800 -0.061 0.000 1.060 163 D HN -0.059 nan 8.370 nan 0.000 0.502 164 P HA -0.053 nan 4.420 nan 0.000 0.228 164 P C 0.837 178.148 177.300 0.018 0.000 1.151 164 P CA 1.059 64.166 63.100 0.012 0.000 0.770 164 P CB 0.195 31.919 31.700 0.041 0.000 0.786 165 T N -4.977 109.585 114.554 0.014 0.000 3.122 165 T HA 0.170 4.531 4.350 0.019 0.000 0.250 165 T C 0.654 175.344 174.700 -0.017 0.000 1.067 165 T CA -0.330 61.780 62.100 0.017 0.000 0.966 165 T CB -0.145 68.735 68.868 0.019 0.000 1.002 165 T HN -0.066 nan 8.240 nan 0.000 0.542 166 R N 0.810 121.295 120.500 -0.025 0.000 2.310 166 R HA 0.516 4.867 4.340 0.019 0.000 0.324 166 R C 0.843 177.123 176.300 -0.032 0.000 0.955 166 R CA -0.396 55.683 56.100 -0.036 0.000 0.830 166 R CB 1.172 31.444 30.300 -0.047 0.000 1.154 166 R HN 0.009 nan 8.270 nan 0.000 0.458 167 V N 2.649 122.546 119.914 -0.028 0.000 2.278 167 V HA -0.346 3.785 4.120 0.019 0.000 0.251 167 V C 2.247 178.321 176.094 -0.034 0.000 1.062 167 V CA 2.520 64.804 62.300 -0.026 0.000 1.038 167 V CB -0.547 31.263 31.823 -0.022 0.000 0.646 167 V HN 0.955 nan 8.190 nan 0.000 0.447 168 S N 0.397 116.075 115.700 -0.037 0.000 2.370 168 S HA -0.277 4.205 4.470 0.019 0.000 0.226 168 S C 1.574 176.143 174.600 -0.051 0.000 1.033 168 S CA 1.950 60.125 58.200 -0.042 0.000 1.011 168 S CB -0.623 62.553 63.200 -0.040 0.000 0.852 168 S HN 0.622 nan 8.310 nan 0.000 0.457 169 D N 1.579 121.945 120.400 -0.056 0.000 2.194 169 D HA 0.146 4.797 4.640 0.019 0.000 0.204 169 D C 1.897 178.158 176.300 -0.065 0.000 0.964 169 D CA 0.651 54.609 54.000 -0.069 0.000 0.846 169 D CB -0.398 40.354 40.800 -0.079 0.000 0.962 169 D HN 0.365 nan 8.370 nan 0.000 0.490 170 L N 0.616 121.809 121.223 -0.049 0.000 2.141 170 L HA -0.102 4.249 4.340 0.019 0.000 0.209 170 L C 2.171 179.008 176.870 -0.055 0.000 1.094 170 L CA 1.092 55.907 54.840 -0.041 0.000 0.763 170 L CB -0.227 41.818 42.059 -0.025 0.000 0.908 170 L HN 0.013 nan 8.230 nan 0.000 0.437 171 E N -0.046 120.120 120.200 -0.056 0.000 2.106 171 E HA -0.250 4.112 4.350 0.019 0.000 0.192 171 E C 2.082 178.627 176.600 -0.092 0.000 0.984 171 E CA 0.858 57.220 56.400 -0.064 0.000 0.806 171 E CB 0.030 29.700 29.700 -0.051 0.000 0.750 171 E HN 0.316 nan 8.360 nan 0.000 0.458 172 K N 0.731 121.077 120.400 -0.091 0.000 2.211 172 K HA -0.043 4.288 4.320 0.019 0.000 0.203 172 K C 1.677 178.184 176.600 -0.155 0.000 1.050 172 K CA 0.968 57.191 56.287 -0.107 0.000 0.945 172 K CB 0.041 32.492 32.500 -0.083 0.000 0.732 172 K HN 0.032 nan 8.250 nan 0.000 0.451 173 A N 1.248 123.980 122.820 -0.147 0.000 2.259 173 A HA 0.033 4.364 4.320 0.019 0.000 0.208 173 A C -0.270 177.107 177.584 -0.345 0.000 1.201 173 A CA 0.155 52.086 52.037 -0.176 0.000 0.824 173 A CB -0.250 18.711 19.000 -0.065 0.000 0.838 173 A HN 0.566 nan 8.150 nan 0.000 0.485 174 N N -1.285 117.225 118.700 -0.315 0.000 2.780 174 N HA -0.144 4.607 4.740 0.019 0.000 0.247 174 N C 0.725 176.219 175.510 -0.028 0.000 1.076 174 N CA 0.803 53.682 53.050 -0.285 0.000 0.688 174 N CB -1.758 36.280 38.487 -0.748 0.000 0.957 174 N HN 0.249 nan 8.380 nan 0.000 0.551 175 V N 0.035 119.925 119.914 -0.040 0.000 2.358 175 V HA -0.143 3.988 4.120 0.019 0.000 0.246 175 V C 1.648 177.737 176.094 -0.008 0.000 1.047 175 V CA 1.431 63.724 62.300 -0.012 0.000 1.035 175 V CB -0.154 31.657 31.823 -0.021 0.000 0.658 175 V HN 0.438 nan 8.190 nan 0.000 0.452 176 R N 0.420 120.915 120.500 -0.009 0.000 2.473 176 R HA 0.240 4.591 4.340 0.019 0.000 0.315 176 R C 1.159 177.469 176.300 0.016 0.000 0.972 176 R CA 0.973 57.070 56.100 -0.006 0.000 1.047 176 R CB -0.268 30.025 30.300 -0.013 0.000 0.932 176 R HN 0.524 nan 8.270 nan 0.000 0.411 177 G N 2.215 111.010 108.800 -0.009 0.000 2.179 177 G HA2 -0.329 3.642 3.960 0.019 0.000 0.260 177 G HA3 -0.329 3.642 3.960 0.019 0.000 0.260 177 G C 0.194 175.034 174.900 -0.100 0.000 0.977 177 G CA 0.075 45.168 45.100 -0.011 0.000 0.641 177 G HN 0.944 nan 8.290 nan 0.000 0.533 178 A N -0.196 122.500 122.820 -0.206 0.000 2.406 178 A HA 0.666 4.997 4.320 0.019 0.000 0.243 178 A C 1.436 178.850 177.584 -0.282 0.000 1.082 178 A CA 1.113 52.837 52.037 -0.522 0.000 0.786 178 A CB 0.177 18.954 19.000 -0.371 0.000 1.029 178 A HN 0.652 nan 8.150 nan 0.000 0.495 179 R N 0.166 120.498 120.500 -0.279 0.000 2.115 179 R HA 0.175 4.527 4.340 0.019 0.000 0.230 179 R C 0.419 176.670 176.300 -0.082 0.000 1.111 179 R CA 1.489 57.514 56.100 -0.124 0.000 0.976 179 R CB -0.129 30.123 30.300 -0.080 0.000 0.870 179 R HN 1.052 nan 8.270 nan 0.000 0.445 180 A N -1.001 121.767 122.820 -0.086 0.000 2.567 180 A HA 0.486 4.817 4.320 0.019 0.000 0.291 180 A C -1.722 175.847 177.584 -0.025 0.000 1.048 180 A CA -0.746 51.266 52.037 -0.042 0.000 0.661 180 A CB 1.644 20.633 19.000 -0.019 0.000 1.288 180 A HN -0.035 nan 8.150 nan 0.000 0.424 181 V N 1.461 121.371 119.914 -0.007 0.000 2.531 181 V HA 0.509 4.640 4.120 0.019 0.000 0.301 181 V C -0.571 175.536 176.094 0.022 0.000 1.034 181 V CA -0.202 62.107 62.300 0.015 0.000 0.865 181 V CB 1.495 33.324 31.823 0.010 0.000 0.995 181 V HN 0.685 nan 8.190 nan 0.000 0.424 182 I N 4.837 125.430 120.570 0.039 0.000 2.354 182 I HA 0.553 4.734 4.170 0.019 0.000 0.292 182 I C -0.689 175.454 176.117 0.044 0.000 0.989 182 I CA -0.725 60.596 61.300 0.035 0.000 1.188 182 I CB 1.923 39.948 38.000 0.042 0.000 1.342 182 I HN 0.290 nan 8.210 nan 0.000 0.457 183 V N 4.695 124.627 119.914 0.029 0.000 2.487 183 V HA 0.437 4.568 4.120 0.019 0.000 0.298 183 V C -0.944 175.164 176.094 0.023 0.000 1.028 183 V CA -0.405 61.915 62.300 0.034 0.000 0.860 183 V CB 1.913 33.752 31.823 0.026 0.000 0.991 183 V HN 0.720 nan 8.190 nan 0.000 0.427 184 D N 4.247 124.668 120.400 0.035 0.000 2.411 184 D HA 0.383 5.034 4.640 0.019 0.000 0.239 184 D C -0.864 175.462 176.300 0.043 0.000 1.307 184 D CA -0.197 53.815 54.000 0.020 0.000 0.930 184 D CB 0.668 41.463 40.800 -0.008 0.000 1.395 184 D HN 0.380 nan 8.370 nan 0.000 0.536 185 L N 1.798 123.049 121.223 0.046 0.000 2.416 185 L HA 0.541 4.892 4.340 0.019 0.000 0.262 185 L C 2.219 179.123 176.870 0.057 0.000 1.093 185 L CA -0.295 54.583 54.840 0.062 0.000 0.801 185 L CB 0.943 43.041 42.059 0.065 0.000 1.191 185 L HN 0.467 nan 8.230 nan 0.000 0.459 186 E N 0.876 121.116 120.200 0.067 0.000 2.136 186 E HA -0.202 4.159 4.350 0.019 0.000 0.202 186 E C 1.096 177.731 176.600 0.059 0.000 1.019 186 E CA 1.851 58.289 56.400 0.063 0.000 0.819 186 E CB -0.085 29.655 29.700 0.067 0.000 0.739 186 E HN 0.552 nan 8.360 nan 0.000 0.458 187 S N -1.253 114.479 115.700 0.054 0.000 2.566 187 S HA 0.406 4.887 4.470 0.019 0.000 0.298 187 S C 0.009 174.627 174.600 0.030 0.000 1.083 187 S CA -0.132 58.095 58.200 0.045 0.000 0.978 187 S CB 1.867 65.094 63.200 0.044 0.000 1.073 187 S HN 0.186 nan 8.310 nan 0.000 0.491 188 D N 1.960 122.372 120.400 0.020 0.000 2.178 188 D HA -0.077 4.574 4.640 0.019 0.000 0.201 188 D C 2.101 178.377 176.300 -0.040 0.000 0.980 188 D CA 1.798 55.795 54.000 -0.004 0.000 0.842 188 D CB -0.271 40.528 40.800 -0.003 0.000 0.948 188 D HN 0.624 nan 8.370 nan 0.000 0.472 189 S N 0.404 116.080 115.700 -0.041 0.000 2.368 189 S HA -0.130 4.351 4.470 0.019 0.000 0.224 189 S C 1.802 176.338 174.600 -0.106 0.000 1.029 189 S CA 0.730 58.864 58.200 -0.110 0.000 0.988 189 S CB -0.339 62.832 63.200 -0.049 0.000 0.838 189 S HN 0.300 nan 8.310 nan 0.000 0.462 190 E N 0.970 121.186 120.200 0.027 0.000 2.106 190 E HA -0.068 4.293 4.350 0.019 0.000 0.192 190 E C 2.135 178.775 176.600 0.066 0.000 0.984 190 E CA 1.459 57.922 56.400 0.104 0.000 0.806 190 E CB -0.499 29.258 29.700 0.093 0.000 0.750 190 E HN 0.552 nan 8.360 nan 0.000 0.458 191 T N 1.687 116.254 114.554 0.022 0.000 2.708 191 T HA -0.136 4.226 4.350 0.019 0.000 0.266 191 T C 1.996 176.692 174.700 -0.006 0.000 1.037 191 T CA 0.940 63.048 62.100 0.014 0.000 1.146 191 T CB -0.190 68.680 68.868 0.003 0.000 0.865 191 T HN 0.111 nan 8.240 nan 0.000 0.435 192 I N 0.336 120.868 120.570 -0.064 0.000 2.226 192 I HA -0.206 3.975 4.170 0.019 0.000 0.245 192 I C 2.563 178.649 176.117 -0.051 0.000 1.100 192 I CA 1.227 62.471 61.300 -0.094 0.000 1.374 192 I CB -0.413 37.480 38.000 -0.179 0.000 1.057 192 I HN 0.307 nan 8.210 nan 0.000 0.413 193 H N -0.436 118.636 119.070 0.003 0.000 2.387 193 H HA -0.192 4.374 4.556 0.016 0.000 0.299 193 H C 2.448 177.776 175.328 0.001 0.000 1.090 193 H CA 1.621 57.670 56.048 0.002 0.000 1.332 193 H CB -0.590 29.174 29.762 0.004 0.000 1.386 193 H HN 0.467 nan 8.280 nan 0.000 0.516 194 C N 0.651 120.027 119.300 0.126 0.000 2.446 194 C HA -0.061 4.411 4.460 0.019 0.000 0.277 194 C C 2.844 177.861 174.990 0.045 0.000 1.275 194 C CA 0.319 59.379 59.018 0.070 0.000 1.727 194 C CB -1.332 26.442 27.740 0.056 0.000 2.010 194 C HN 0.417 nan 8.230 nan 0.000 0.486 195 I N 0.821 121.411 120.570 0.034 0.000 2.226 195 I HA -0.205 3.976 4.170 0.019 0.000 0.245 195 I C 2.515 178.644 176.117 0.021 0.000 1.100 195 I CA 1.593 62.904 61.300 0.018 0.000 1.374 195 I CB -0.493 37.509 38.000 0.003 0.000 1.057 195 I HN 0.351 nan 8.210 nan 0.000 0.413 196 L N 0.508 121.751 121.223 0.034 0.000 2.079 196 L HA -0.165 4.186 4.340 0.019 0.000 0.210 196 L C 2.699 179.587 176.870 0.029 0.000 1.081 196 L CA 1.618 56.480 54.840 0.036 0.000 0.752 196 L CB -1.196 40.901 42.059 0.064 0.000 0.896 196 L HN 0.345 nan 8.230 nan 0.000 0.433 197 G N 0.274 109.094 108.800 0.034 0.000 2.418 197 G HA2 -0.209 3.762 3.960 0.019 0.000 0.217 197 G HA3 -0.209 3.762 3.960 0.019 0.000 0.217 197 G C 1.582 176.486 174.900 0.007 0.000 1.158 197 G CA 0.659 45.769 45.100 0.017 0.000 0.771 197 G HN 0.299 nan 8.290 nan 0.000 0.545 198 I N 0.091 120.666 120.570 0.009 0.000 2.315 198 I HA -0.101 4.081 4.170 0.019 0.000 0.248 198 I C 2.811 178.927 176.117 -0.002 0.000 1.117 198 I CA 0.611 61.911 61.300 0.001 0.000 1.404 198 I CB -0.111 37.891 38.000 0.003 0.000 1.071 198 I HN -0.025 nan 8.210 nan 0.000 0.419 199 R N 1.216 121.717 120.500 0.001 0.000 2.193 199 R HA -0.097 4.254 4.340 0.019 0.000 0.229 199 R C 1.986 178.285 176.300 -0.002 0.000 1.110 199 R CA 0.969 57.068 56.100 -0.001 0.000 0.988 199 R CB -0.491 29.810 30.300 0.001 0.000 0.871 199 R HN 0.431 nan 8.270 nan 0.000 0.458 200 K N -0.117 120.282 120.400 -0.001 0.000 2.217 200 K HA 0.051 4.383 4.320 0.019 0.000 0.202 200 K C 1.911 178.507 176.600 -0.007 0.000 1.051 200 K CA 0.817 57.102 56.287 -0.004 0.000 0.952 200 K CB 0.129 32.627 32.500 -0.004 0.000 0.736 200 K HN 0.154 nan 8.250 nan 0.000 0.453 201 I N -0.419 120.146 120.570 -0.009 0.000 2.810 201 I HA -0.018 4.164 4.170 0.019 0.000 0.262 201 I C 0.415 176.525 176.117 -0.012 0.000 1.131 201 I CA 0.408 61.701 61.300 -0.012 0.000 1.453 201 I CB 0.430 38.421 38.000 -0.016 0.000 1.161 201 I HN -0.001 nan 8.210 nan 0.000 0.444 202 D N 0.864 121.258 120.400 -0.011 0.000 2.478 202 D HA 0.134 4.785 4.640 0.019 0.000 0.240 202 D C -0.038 176.256 176.300 -0.010 0.000 1.364 202 D CA -0.087 53.906 54.000 -0.012 0.000 0.987 202 D CB 1.350 42.140 40.800 -0.016 0.000 1.328 202 D HN 0.118 nan 8.370 nan 0.000 0.584 203 E N 0.680 120.875 120.200 -0.008 0.000 2.502 203 E HA -0.008 4.353 4.350 0.019 0.000 0.194 203 E C 1.206 177.801 176.600 -0.007 0.000 1.062 203 E CA 0.278 56.674 56.400 -0.007 0.000 0.867 203 E CB 0.497 30.194 29.700 -0.005 0.000 0.888 203 E HN 0.376 nan 8.360 nan 0.000 0.510 204 S N -0.597 115.097 115.700 -0.009 0.000 2.524 204 S HA 0.071 4.552 4.470 0.019 0.000 0.222 204 S C 0.837 175.428 174.600 -0.014 0.000 1.040 204 S CA -0.474 57.720 58.200 -0.010 0.000 0.915 204 S CB 0.234 63.428 63.200 -0.009 0.000 0.831 204 S HN 0.059 nan 8.310 nan 0.000 0.492 205 V N 3.541 123.444 119.914 -0.018 0.000 2.788 205 V HA 0.188 4.319 4.120 0.019 0.000 0.307 205 V C 0.561 176.643 176.094 -0.020 0.000 1.069 205 V CA -0.222 62.062 62.300 -0.026 0.000 1.173 205 V CB 0.437 32.239 31.823 -0.034 0.000 0.925 205 V HN 0.556 nan 8.190 nan 0.000 0.492 206 R N 5.584 126.071 120.500 -0.021 0.000 2.442 206 R HA 0.382 4.733 4.340 0.019 0.000 0.291 206 R C -0.671 175.621 176.300 -0.012 0.000 1.069 206 R CA -0.163 55.929 56.100 -0.014 0.000 1.022 206 R CB 0.313 30.605 30.300 -0.013 0.000 0.976 206 R HN 0.757 nan 8.270 nan 0.000 0.443 207 I N 6.179 126.744 120.570 -0.008 0.000 2.389 207 I HA 0.273 4.454 4.170 0.019 0.000 0.288 207 I C -0.786 175.328 176.117 -0.005 0.000 0.999 207 I CA -0.864 60.433 61.300 -0.005 0.000 1.129 207 I CB 1.804 39.802 38.000 -0.004 0.000 1.288 207 I HN 0.510 nan 8.210 nan 0.000 0.444 208 I N 6.212 126.781 120.570 -0.002 0.000 2.389 208 I HA 0.636 4.817 4.170 0.019 0.000 0.288 208 I C 0.050 176.164 176.117 -0.006 0.000 0.999 208 I CA -0.041 61.256 61.300 -0.005 0.000 1.129 208 I CB 1.774 39.771 38.000 -0.004 0.000 1.288 208 I HN 0.571 nan 8.210 nan 0.000 0.444 209 A N 4.864 127.677 122.820 -0.012 0.000 2.401 209 A HA 0.725 5.057 4.320 0.019 0.000 0.310 209 A C -0.746 176.823 177.584 -0.026 0.000 1.075 209 A CA -0.629 51.400 52.037 -0.014 0.000 0.746 209 A CB 1.342 20.334 19.000 -0.012 0.000 1.277 209 A HN 0.672 nan 8.150 nan 0.000 0.425 210 E N 1.142 121.324 120.200 -0.030 0.000 2.216 210 E HA 0.596 4.957 4.350 0.019 0.000 0.279 210 E C -0.329 176.249 176.600 -0.038 0.000 0.997 210 E CA -0.561 55.808 56.400 -0.051 0.000 0.817 210 E CB 1.268 30.924 29.700 -0.073 0.000 1.096 210 E HN 0.813 nan 8.360 nan 0.000 0.393 211 A N 4.251 127.047 122.820 -0.040 0.000 2.288 211 A HA 0.246 4.577 4.320 0.019 0.000 0.320 211 A C 0.391 177.989 177.584 0.023 0.000 1.217 211 A CA -0.609 51.423 52.037 -0.009 0.000 0.840 211 A CB 1.000 19.993 19.000 -0.013 0.000 1.179 211 A HN 0.790 nan 8.150 nan 0.000 0.504 212 E N 1.495 121.742 120.200 0.080 0.000 2.170 212 E HA -0.006 4.355 4.350 0.019 0.000 0.191 212 E C 0.149 176.923 176.600 0.291 0.000 0.981 212 E CA 0.962 57.489 56.400 0.212 0.000 0.830 212 E CB 0.186 29.997 29.700 0.185 0.000 0.775 212 E HN 0.670 nan 8.360 nan 0.000 0.470 213 R N -0.340 120.262 120.500 0.169 0.000 2.628 213 R HA 0.202 4.553 4.340 0.019 0.000 0.288 213 R C 0.295 176.683 176.300 0.146 0.000 0.980 213 R CA -0.497 55.703 56.100 0.167 0.000 0.891 213 R CB 1.136 31.499 30.300 0.105 0.000 1.188 213 R HN -0.057 nan 8.270 nan 0.000 0.450 214 Y N 2.866 123.208 120.300 0.069 0.000 2.193 214 Y HA -0.284 4.275 4.550 0.016 0.000 0.285 214 Y C 1.551 177.468 175.900 0.028 0.000 1.166 214 Y CA 2.490 60.617 58.100 0.046 0.000 1.181 214 Y CB 0.233 38.718 38.460 0.042 0.000 0.976 214 Y HN 0.695 nan 8.280 nan 0.000 0.520 215 E N -0.967 119.272 120.200 0.065 0.000 2.510 215 E HA -0.138 4.224 4.350 0.019 0.000 0.202 215 E C 0.950 177.502 176.600 -0.079 0.000 1.072 215 E CA 1.297 57.688 56.400 -0.015 0.000 0.883 215 E CB -0.282 29.455 29.700 0.061 0.000 0.818 215 E HN 0.436 nan 8.360 nan 0.000 0.548 216 N N -0.010 118.637 118.700 -0.089 0.000 2.184 216 N HA 0.207 4.958 4.740 0.019 0.000 0.206 216 N C 1.214 176.659 175.510 -0.109 0.000 1.151 216 N CA -0.003 53.000 53.050 -0.079 0.000 0.878 216 N CB 0.314 38.777 38.487 -0.039 0.000 1.014 216 N HN 0.210 nan 8.380 nan 0.000 0.512 217 I N 1.244 121.709 120.570 -0.175 0.000 2.118 217 I HA -0.291 3.890 4.170 0.019 0.000 0.241 217 I C 2.423 178.461 176.117 -0.132 0.000 1.070 217 I CA 1.456 62.655 61.300 -0.167 0.000 1.327 217 I CB -0.019 37.824 38.000 -0.262 0.000 1.034 217 I HN 0.031 nan 8.210 nan 0.000 0.405 218 E N 0.612 120.723 120.200 -0.148 0.000 2.153 218 E HA -0.221 4.141 4.350 0.019 0.000 0.194 218 E C 2.156 178.713 176.600 -0.072 0.000 0.988 218 E CA 1.231 57.572 56.400 -0.099 0.000 0.811 218 E CB -0.044 29.599 29.700 -0.094 0.000 0.746 218 E HN 0.347 nan 8.360 nan 0.000 0.466 219 Q N -0.338 119.417 119.800 -0.075 0.000 2.084 219 Q HA -0.128 4.223 4.340 0.019 0.000 0.202 219 Q C 2.221 178.186 176.000 -0.058 0.000 0.978 219 Q CA 0.994 56.759 55.803 -0.063 0.000 0.844 219 Q CB -0.299 28.399 28.738 -0.067 0.000 0.898 219 Q HN 0.312 nan 8.270 nan 0.000 0.426 220 L N 0.330 121.517 121.223 -0.060 0.000 2.093 220 L HA -0.143 4.208 4.340 0.019 0.000 0.208 220 L C 2.482 179.328 176.870 -0.039 0.000 1.085 220 L CA 1.499 56.310 54.840 -0.049 0.000 0.755 220 L CB -0.402 41.630 42.059 -0.046 0.000 0.904 220 L HN 0.096 nan 8.230 nan 0.000 0.435 221 R N -1.130 119.344 120.500 -0.042 0.000 2.081 221 R HA -0.123 4.229 4.340 0.019 0.000 0.235 221 R C 2.270 178.554 176.300 -0.027 0.000 1.131 221 R CA 1.520 57.601 56.100 -0.033 0.000 0.960 221 R CB -0.400 29.879 30.300 -0.036 0.000 0.856 221 R HN 0.312 nan 8.270 nan 0.000 0.436 222 M N 0.015 119.597 119.600 -0.030 0.000 2.117 222 M HA -0.134 4.357 4.480 0.019 0.000 0.262 222 M C 2.467 178.756 176.300 -0.019 0.000 1.065 222 M CA 1.750 57.036 55.300 -0.023 0.000 1.114 222 M CB -0.260 32.324 32.600 -0.026 0.000 1.361 222 M HN 0.231 nan 8.290 nan 0.000 0.408 223 A N -0.511 122.295 122.820 -0.023 0.000 2.019 223 A HA 0.082 4.414 4.320 0.019 0.000 0.219 223 A C 1.924 179.503 177.584 -0.009 0.000 1.164 223 A CA 1.748 53.776 52.037 -0.016 0.000 0.644 223 A CB -0.648 18.338 19.000 -0.024 0.000 0.805 223 A HN 0.659 nan 8.150 nan 0.000 0.449 224 G N -3.288 105.505 108.800 -0.012 0.000 2.902 224 G HA2 0.304 4.276 3.960 0.019 0.000 0.215 224 G HA3 0.304 4.276 3.960 0.019 0.000 0.215 224 G C 0.318 175.213 174.900 -0.010 0.000 0.976 224 G CA 0.023 45.118 45.100 -0.009 0.000 0.794 224 G HN 1.333 nan 8.290 nan 0.000 0.557 225 A N 0.861 123.673 122.820 -0.013 0.000 2.524 225 A HA 0.478 4.809 4.320 0.019 0.000 0.250 225 A C 1.098 178.674 177.584 -0.013 0.000 1.078 225 A CA 0.949 52.978 52.037 -0.013 0.000 0.761 225 A CB 0.226 19.215 19.000 -0.018 0.000 1.012 225 A HN 0.197 nan 8.150 nan 0.000 0.500 226 D N 0.413 120.807 120.400 -0.010 0.000 2.289 226 D HA 0.004 4.656 4.640 0.019 0.000 0.207 226 D C 0.603 176.898 176.300 -0.008 0.000 0.966 226 D CA 1.145 55.140 54.000 -0.008 0.000 0.868 226 D CB 0.420 41.217 40.800 -0.006 0.000 0.943 226 D HN 0.739 nan 8.370 nan 0.000 0.514 227 Q N 0.464 120.258 119.800 -0.010 0.000 2.309 227 Q HA 0.392 4.744 4.340 0.019 0.000 0.273 227 Q C -2.022 173.968 176.000 -0.016 0.000 1.040 227 Q CA -0.466 55.331 55.803 -0.011 0.000 0.834 227 Q CB 2.700 31.433 28.738 -0.008 0.000 1.345 227 Q HN -0.219 nan 8.270 nan 0.000 0.414 228 V N 4.972 124.875 119.914 -0.018 0.000 2.487 228 V HA 0.535 4.666 4.120 0.019 0.000 0.298 228 V C -0.437 175.643 176.094 -0.022 0.000 1.028 228 V CA -0.570 61.715 62.300 -0.024 0.000 0.860 228 V CB 1.794 33.597 31.823 -0.033 0.000 0.991 228 V HN 0.703 nan 8.190 nan 0.000 0.427 229 I N 3.200 123.751 120.570 -0.031 0.000 2.354 229 I HA 0.411 4.592 4.170 0.019 0.000 0.292 229 I C 0.060 176.144 176.117 -0.055 0.000 0.989 229 I CA -0.038 61.238 61.300 -0.039 0.000 1.188 229 I CB 1.941 39.910 38.000 -0.051 0.000 1.342 229 I HN 0.515 nan 8.210 nan 0.000 0.457 230 S N 8.344 124.020 115.700 -0.040 0.000 2.505 230 S HA 0.247 4.728 4.470 0.019 0.000 0.280 230 S C -1.498 173.042 174.600 -0.101 0.000 1.197 230 S CA -1.123 57.051 58.200 -0.043 0.000 1.138 230 S CB 0.901 64.136 63.200 0.057 0.000 1.010 230 S HN 0.512 nan 8.310 nan 0.000 0.480 231 P HA -0.175 nan 4.420 nan 0.000 0.216 231 P C 0.957 178.089 177.300 -0.278 0.000 1.153 231 P CA 1.525 64.408 63.100 -0.362 0.000 0.858 231 P CB -0.052 31.267 31.700 -0.634 0.000 0.789 232 F N -0.708 119.254 119.950 0.021 0.000 2.325 232 F HA -0.084 4.452 4.527 0.016 0.000 0.299 232 F C 2.548 178.360 175.800 0.021 0.000 1.090 232 F CA 0.212 58.223 58.000 0.019 0.000 1.392 232 F CB -0.905 38.109 39.000 0.022 0.000 1.053 232 F HN -0.278 nan 8.300 nan 0.000 0.521 233 V N 0.598 120.613 119.914 0.169 0.000 2.307 233 V HA -0.276 3.855 4.120 0.019 0.000 0.245 233 V C 2.196 178.332 176.094 0.071 0.000 1.045 233 V CA 1.668 64.035 62.300 0.112 0.000 1.024 233 V CB -0.427 31.469 31.823 0.123 0.000 0.651 233 V HN 0.285 nan 8.190 nan 0.000 0.449 234 I N -0.152 120.446 120.570 0.047 0.000 2.226 234 I HA -0.235 3.946 4.170 0.019 0.000 0.245 234 I C 2.723 178.866 176.117 0.042 0.000 1.100 234 I CA 1.802 63.121 61.300 0.032 0.000 1.374 234 I CB -0.452 37.551 38.000 0.005 0.000 1.057 234 I HN 0.310 nan 8.210 nan 0.000 0.413 235 S N 0.742 116.478 115.700 0.059 0.000 2.368 235 S HA -0.145 4.336 4.470 0.019 0.000 0.225 235 S C 2.142 176.784 174.600 0.070 0.000 1.030 235 S CA 1.699 59.944 58.200 0.075 0.000 0.999 235 S CB -0.678 62.602 63.200 0.133 0.000 0.844 235 S HN 0.555 nan 8.310 nan 0.000 0.459 236 G N 1.001 109.849 108.800 0.080 0.000 2.422 236 G HA2 -0.162 3.810 3.960 0.019 0.000 0.218 236 G HA3 -0.162 3.810 3.960 0.019 0.000 0.218 236 G C 1.628 176.546 174.900 0.029 0.000 1.146 236 G CA 0.472 45.601 45.100 0.049 0.000 0.769 236 G HN 0.515 nan 8.290 nan 0.000 0.547 237 R N -0.320 120.198 120.500 0.031 0.000 2.075 237 R HA 0.125 4.476 4.340 0.019 0.000 0.232 237 R C 2.599 178.914 176.300 0.025 0.000 1.126 237 R CA 0.786 56.900 56.100 0.022 0.000 0.963 237 R CB -0.401 29.914 30.300 0.025 0.000 0.858 237 R HN 0.315 nan 8.270 nan 0.000 0.435 238 L N 0.070 121.312 121.223 0.033 0.000 2.141 238 L HA -0.157 4.194 4.340 0.019 0.000 0.209 238 L C 2.463 179.346 176.870 0.023 0.000 1.094 238 L CA 1.167 56.026 54.840 0.033 0.000 0.763 238 L CB -0.302 41.780 42.059 0.037 0.000 0.908 238 L HN 0.264 nan 8.230 nan 0.000 0.437 239 M N -0.321 119.292 119.600 0.022 0.000 2.117 239 M HA -0.202 4.289 4.480 0.019 0.000 0.262 239 M C 2.612 178.915 176.300 0.006 0.000 1.065 239 M CA 2.225 57.533 55.300 0.012 0.000 1.114 239 M CB -0.372 32.237 32.600 0.014 0.000 1.361 239 M HN 0.379 nan 8.290 nan 0.000 0.408 240 S N -0.071 115.633 115.700 0.007 0.000 2.419 240 S HA -0.068 4.413 4.470 0.019 0.000 0.233 240 S C 1.756 176.358 174.600 0.004 0.000 1.016 240 S CA 0.702 58.904 58.200 0.002 0.000 0.974 240 S CB -0.304 62.896 63.200 0.000 0.000 0.786 240 S HN 0.381 nan 8.310 nan 0.000 0.492 241 R N 1.044 121.550 120.500 0.009 0.000 2.317 241 R HA 0.337 4.688 4.340 0.019 0.000 0.208 241 R C 0.712 177.017 176.300 0.008 0.000 0.914 241 R CA 0.301 56.408 56.100 0.013 0.000 1.060 241 R CB -0.532 29.782 30.300 0.023 0.000 1.015 241 R HN 0.446 nan 8.270 nan 0.000 0.498 242 S N 0.610 116.309 115.700 -0.001 0.000 2.602 242 S HA 0.185 4.666 4.470 0.019 0.000 0.240 242 S C 1.447 176.032 174.600 -0.025 0.000 0.992 242 S CA -0.358 57.832 58.200 -0.018 0.000 0.971 242 S CB 0.217 63.407 63.200 -0.018 0.000 0.855 242 S HN 0.042 nan 8.310 nan 0.000 0.481 243 I N 2.050 122.611 120.570 -0.015 0.000 2.493 243 I HA -0.080 4.102 4.170 0.019 0.000 0.254 243 I C 1.281 177.386 176.117 -0.020 0.000 1.160 243 I CA 1.358 62.648 61.300 -0.016 0.000 1.445 243 I CB -0.680 37.314 38.000 -0.009 0.000 1.086 243 I HN 0.211 nan 8.210 nan 0.000 0.433 244 D N -0.130 120.257 120.400 -0.021 0.000 2.463 244 D HA 0.066 4.717 4.640 0.019 0.000 0.237 244 D C 0.325 176.594 176.300 -0.051 0.000 1.013 244 D CA 0.537 54.524 54.000 -0.022 0.000 0.910 244 D CB 0.710 41.509 40.800 -0.001 0.000 1.080 244 D HN 0.473 nan 8.370 nan 0.000 0.498 245 D N -2.409 117.941 120.400 -0.084 0.000 2.692 245 D HA 0.435 5.086 4.640 0.019 0.000 0.303 245 D C 0.258 176.416 176.300 -0.236 0.000 1.278 245 D CA -0.950 52.921 54.000 -0.215 0.000 0.852 245 D CB 0.868 41.491 40.800 -0.295 0.000 1.375 245 D HN -0.126 nan 8.370 nan 0.000 0.453 246 G N -1.311 107.255 108.800 -0.390 0.000 3.690 246 G HA2 0.124 4.095 3.960 0.019 0.000 0.283 246 G HA3 0.124 4.095 3.960 0.019 0.000 0.283 246 G C -0.039 174.772 174.900 -0.148 0.000 1.057 246 G CA -0.403 44.568 45.100 -0.216 0.000 0.821 246 G HN 0.451 nan 8.290 nan 0.000 0.526 247 Y N 0.590 120.910 120.300 0.033 0.000 2.224 247 Y HA -0.122 4.440 4.550 0.019 0.000 0.289 247 Y C 2.707 178.655 175.900 0.081 0.000 1.146 247 Y CA 1.340 59.469 58.100 0.049 0.000 1.182 247 Y CB 0.220 38.695 38.460 0.025 0.000 0.983 247 Y HN 0.282 nan 8.280 nan 0.000 0.524 248 E N 0.094 120.411 120.200 0.195 0.000 2.072 248 E HA -0.172 4.189 4.350 0.019 0.000 0.191 248 E C 2.426 179.143 176.600 0.194 0.000 0.985 248 E CA 0.807 57.309 56.400 0.169 0.000 0.801 248 E CB -0.218 29.540 29.700 0.096 0.000 0.750 248 E HN 0.473 nan 8.360 nan 0.000 0.452 249 A N 1.372 124.263 122.820 0.120 0.000 1.930 249 A HA -0.166 4.166 4.320 0.019 0.000 0.217 249 A C 2.123 179.763 177.584 0.094 0.000 1.175 249 A CA 1.171 53.261 52.037 0.089 0.000 0.627 249 A CB -0.444 18.581 19.000 0.042 0.000 0.815 249 A HN 0.200 nan 8.150 nan 0.000 0.443 250 M N -1.690 117.978 119.600 0.112 0.000 2.086 250 M HA -0.126 4.365 4.480 0.019 0.000 0.261 250 M C 2.025 178.403 176.300 0.130 0.000 1.067 250 M CA 2.176 57.542 55.300 0.109 0.000 1.116 250 M CB -0.266 32.421 32.600 0.145 0.000 1.348 250 M HN 0.515 nan 8.290 nan 0.000 0.407 251 F N 0.309 120.294 119.950 0.058 0.000 2.075 251 F HA -0.203 4.335 4.527 0.019 0.000 0.297 251 F C 1.819 177.635 175.800 0.027 0.000 1.113 251 F CA 1.927 59.953 58.000 0.043 0.000 1.218 251 F CB -0.687 38.340 39.000 0.044 0.000 0.984 251 F HN -0.079 nan 8.300 nan 0.000 0.472 252 V N 0.541 120.481 119.914 0.043 0.000 2.295 252 V HA -0.332 3.799 4.120 0.019 0.000 0.246 252 V C 2.429 178.441 176.094 -0.136 0.000 1.049 252 V CA 2.358 64.611 62.300 -0.079 0.000 1.024 252 V CB -0.908 30.962 31.823 0.078 0.000 0.648 252 V HN 0.427 nan 8.190 nan 0.000 0.447 253 Q N -0.655 119.106 119.800 -0.065 0.000 2.119 253 Q HA -0.215 4.136 4.340 0.019 0.000 0.201 253 Q C 2.045 177.989 176.000 -0.094 0.000 0.972 253 Q CA 1.706 57.471 55.803 -0.062 0.000 0.847 253 Q CB -0.127 28.596 28.738 -0.026 0.000 0.903 253 Q HN 0.663 nan 8.270 nan 0.000 0.433 254 D N -0.388 119.942 120.400 -0.117 0.000 2.103 254 D HA -0.129 4.522 4.640 0.019 0.000 0.199 254 D C 1.945 178.140 176.300 -0.175 0.000 0.978 254 D CA 1.372 55.301 54.000 -0.118 0.000 0.829 254 D CB -0.220 40.531 40.800 -0.082 0.000 0.981 254 D HN 0.242 nan 8.370 nan 0.000 0.464 255 V N -0.679 119.040 119.914 -0.326 0.000 2.913 255 V HA -0.075 4.056 4.120 0.019 0.000 0.260 255 V C 2.013 177.988 176.094 -0.198 0.000 1.098 255 V CA 1.073 63.181 62.300 -0.320 0.000 1.121 255 V CB -0.902 30.574 31.823 -0.578 0.000 0.714 255 V HN 0.107 nan 8.190 nan 0.000 0.487 256 L N 0.737 121.858 121.223 -0.170 0.000 2.591 256 L HA 0.465 4.816 4.340 0.019 0.000 0.228 256 L C 1.428 178.254 176.870 -0.073 0.000 1.133 256 L CA 0.392 55.169 54.840 -0.104 0.000 0.880 256 L CB -0.325 41.681 42.059 -0.088 0.000 1.033 256 L HN 0.390 nan 8.230 nan 0.000 0.450 257 A N -0.019 122.757 122.820 -0.074 0.000 2.289 257 A HA 0.490 4.821 4.320 0.019 0.000 0.298 257 A C 1.125 178.685 177.584 -0.039 0.000 1.208 257 A CA 0.313 52.320 52.037 -0.050 0.000 0.845 257 A CB 0.576 19.549 19.000 -0.046 0.000 1.125 257 A HN 0.325 nan 8.150 nan 0.000 0.517 258 E N 1.866 122.050 120.200 -0.027 0.000 2.204 258 E HA -0.188 4.173 4.350 0.019 0.000 0.195 258 E C 1.426 178.017 176.600 -0.015 0.000 0.990 258 E CA 1.490 57.879 56.400 -0.018 0.000 0.821 258 E CB -0.510 29.184 29.700 -0.010 0.000 0.750 258 E HN 0.879 nan 8.360 nan 0.000 0.477 259 E N 0.613 120.804 120.200 -0.015 0.000 2.481 259 E HA 0.038 4.399 4.350 0.019 0.000 0.195 259 E C 0.403 176.996 176.600 -0.013 0.000 1.047 259 E CA 0.293 56.687 56.400 -0.011 0.000 0.867 259 E CB -0.238 29.456 29.700 -0.008 0.000 0.858 259 E HN 0.267 nan 8.360 nan 0.000 0.513 260 S N 1.529 117.216 115.700 -0.020 0.000 2.560 260 S HA -0.004 4.477 4.470 0.019 0.000 0.284 260 S C 1.073 175.665 174.600 -0.013 0.000 1.327 260 S CA 0.454 58.641 58.200 -0.021 0.000 1.055 260 S CB 1.383 64.559 63.200 -0.038 0.000 0.868 260 S HN 0.394 nan 8.310 nan 0.000 0.506 261 T N 2.291 116.842 114.554 -0.006 0.000 2.684 261 T HA -0.126 4.236 4.350 0.019 0.000 0.267 261 T C 0.744 175.445 174.700 0.002 0.000 1.036 261 T CA 1.301 63.401 62.100 0.001 0.000 1.148 261 T CB -0.019 68.853 68.868 0.006 0.000 0.863 261 T HN 0.497 nan 8.240 nan 0.000 0.436 262 R N 1.406 121.907 120.500 0.002 0.000 2.388 262 R HA 0.458 4.809 4.340 0.019 0.000 0.314 262 R C -0.465 175.826 176.300 -0.015 0.000 0.959 262 R CA -0.784 55.321 56.100 0.008 0.000 0.851 262 R CB 0.810 31.127 30.300 0.028 0.000 1.168 262 R HN 0.500 nan 8.270 nan 0.000 0.472 263 R N 2.823 123.312 120.500 -0.019 0.000 2.930 263 R HA 0.466 4.817 4.340 0.019 0.000 0.257 263 R C -0.874 175.405 176.300 -0.034 0.000 1.107 263 R CA -1.046 55.026 56.100 -0.048 0.000 0.999 263 R CB 1.304 31.578 30.300 -0.043 0.000 1.209 263 R HN 0.336 nan 8.270 nan 0.000 0.486 264 M N 2.389 121.955 119.600 -0.056 0.000 2.180 264 M HA 0.311 4.802 4.480 0.019 0.000 0.358 264 M C -0.843 175.451 176.300 -0.012 0.000 1.233 264 M CA -0.643 54.640 55.300 -0.027 0.000 1.114 264 M CB 1.268 33.840 32.600 -0.047 0.000 1.594 264 M HN 0.602 nan 8.290 nan 0.000 0.467 265 V N 1.855 121.774 119.914 0.007 0.000 3.001 265 V HA 0.656 4.788 4.120 0.019 0.000 0.314 265 V C -1.008 175.096 176.094 0.017 0.000 1.099 265 V CA -0.828 61.478 62.300 0.010 0.000 0.989 265 V CB 2.034 33.864 31.823 0.013 0.000 1.040 265 V HN 0.894 nan 8.190 nan 0.000 0.434 266 E N 1.550 121.759 120.200 0.014 0.000 2.129 266 E HA 0.643 5.004 4.350 0.019 0.000 0.268 266 E C -1.551 175.059 176.600 0.016 0.000 0.900 266 E CA -0.579 55.832 56.400 0.019 0.000 0.755 266 E CB 2.281 31.990 29.700 0.016 0.000 1.117 266 E HN 0.632 nan 8.360 nan 0.000 0.410 267 V N 5.920 125.844 119.914 0.018 0.000 2.407 267 V HA 0.326 4.458 4.120 0.019 0.000 0.291 267 V C -2.175 173.922 176.094 0.004 0.000 1.018 267 V CA -1.823 60.482 62.300 0.008 0.000 0.842 267 V CB 1.609 33.435 31.823 0.004 0.000 0.996 267 V HN 0.566 nan 8.190 nan 0.000 0.426 268 P HA 0.386 nan 4.420 nan 0.000 0.284 268 P C -0.551 176.741 177.300 -0.014 0.000 1.253 268 P CA -0.317 62.786 63.100 0.005 0.000 0.800 268 P CB 1.520 33.225 31.700 0.009 0.000 0.961 269 I N 5.339 125.901 120.570 -0.013 0.000 2.322 269 I HA 0.172 4.353 4.170 0.019 0.000 0.292 269 I C -1.560 174.544 176.117 -0.022 0.000 1.060 269 I CA -2.203 59.072 61.300 -0.041 0.000 1.309 269 I CB 0.904 38.884 38.000 -0.034 0.000 1.415 269 I HN 0.172 nan 8.210 nan 0.000 0.492 270 P HA 0.144 nan 4.420 nan 0.000 0.274 270 P C -0.207 177.080 177.300 -0.021 0.000 1.237 270 P CA -0.218 62.869 63.100 -0.022 0.000 0.793 270 P CB 0.509 32.194 31.700 -0.026 0.000 0.977 271 E N 0.263 120.455 120.200 -0.012 0.000 2.415 271 E HA 0.348 4.710 4.350 0.019 0.000 0.263 271 E C 1.316 177.905 176.600 -0.017 0.000 0.995 271 E CA 0.118 56.512 56.400 -0.010 0.000 0.915 271 E CB -1.179 28.517 29.700 -0.006 0.000 0.951 271 E HN 0.868 nan 8.360 nan 0.000 0.449 272 G N 1.561 110.350 108.800 -0.019 0.000 2.141 272 G HA2 -0.220 3.751 3.960 0.019 0.000 0.242 272 G HA3 -0.220 3.751 3.960 0.019 0.000 0.242 272 G C 0.797 175.674 174.900 -0.038 0.000 0.982 272 G CA 0.863 45.949 45.100 -0.023 0.000 0.662 272 G HN 1.643 nan 8.290 nan 0.000 0.527 273 S N -0.214 115.457 115.700 -0.049 0.000 2.560 273 S HA 0.311 4.792 4.470 0.019 0.000 0.284 273 S C 1.817 176.360 174.600 -0.095 0.000 1.327 273 S CA 0.737 58.888 58.200 -0.083 0.000 1.055 273 S CB 0.584 63.723 63.200 -0.102 0.000 0.868 273 S HN 0.403 nan 8.310 nan 0.000 0.506 274 K N 3.221 123.541 120.400 -0.134 0.000 2.281 274 K HA -0.025 4.306 4.320 0.019 0.000 0.203 274 K C 1.250 177.764 176.600 -0.144 0.000 1.046 274 K CA 1.134 57.339 56.287 -0.137 0.000 0.938 274 K CB -0.246 32.145 32.500 -0.182 0.000 0.737 274 K HN 0.623 nan 8.250 nan 0.000 0.458 275 L N 0.626 121.739 121.223 -0.183 0.000 2.592 275 L HA 0.081 4.433 4.340 0.019 0.000 0.227 275 L C 0.755 177.629 176.870 0.006 0.000 1.127 275 L CA -0.158 54.603 54.840 -0.130 0.000 0.884 275 L CB -0.074 41.798 42.059 -0.313 0.000 1.065 275 L HN 0.087 nan 8.230 nan 0.000 0.457 276 E N 1.616 121.808 120.200 -0.013 0.000 2.498 276 E HA 0.029 4.390 4.350 0.019 0.000 0.252 276 E C 1.137 177.761 176.600 0.040 0.000 1.025 276 E CA 0.943 57.359 56.400 0.026 0.000 0.938 276 E CB 0.611 30.310 29.700 -0.001 0.000 0.947 276 E HN 0.399 nan 8.360 nan 0.000 0.478 277 G N 3.005 111.841 108.800 0.059 0.000 2.184 277 G HA2 -0.271 3.700 3.960 0.019 0.000 0.264 277 G HA3 -0.271 3.700 3.960 0.019 0.000 0.264 277 G C 0.286 175.209 174.900 0.040 0.000 0.975 277 G CA 0.335 45.448 45.100 0.023 0.000 0.642 277 G HN 0.457 nan 8.290 nan 0.000 0.536 278 V N 1.928 121.910 119.914 0.113 0.000 2.509 278 V HA 0.607 4.738 4.120 0.019 0.000 0.284 278 V C 1.201 177.398 176.094 0.171 0.000 1.047 278 V CA 0.009 62.392 62.300 0.138 0.000 0.952 278 V CB 1.597 33.514 31.823 0.156 0.000 0.988 278 V HN 0.906 nan 8.190 nan 0.000 0.469 279 S N 3.668 119.420 115.700 0.086 0.000 2.593 279 S HA 0.230 4.711 4.470 0.019 0.000 0.269 279 S C 1.103 175.765 174.600 0.104 0.000 1.334 279 S CA -0.548 57.664 58.200 0.020 0.000 1.015 279 S CB 1.394 64.603 63.200 0.014 0.000 0.912 279 S HN 0.370 nan 8.310 nan 0.000 0.541 280 V N 1.910 121.827 119.914 0.003 0.000 2.287 280 V HA -0.170 3.961 4.120 0.019 0.000 0.248 280 V C 2.378 178.575 176.094 0.172 0.000 1.053 280 V CA 2.120 64.495 62.300 0.124 0.000 1.027 280 V CB -1.157 30.682 31.823 0.026 0.000 0.646 280 V HN 0.857 nan 8.190 nan 0.000 0.447 281 L N 0.470 121.755 121.223 0.102 0.000 1.990 281 L HA -0.222 4.130 4.340 0.019 0.000 0.213 281 L C 2.168 179.107 176.870 0.114 0.000 1.072 281 L CA 2.265 57.161 54.840 0.092 0.000 0.755 281 L CB -1.057 41.037 42.059 0.059 0.000 0.889 281 L HN 0.336 nan 8.230 nan 0.000 0.432 282 D N -0.443 120.028 120.400 0.118 0.000 2.178 282 D HA -0.116 4.535 4.640 0.019 0.000 0.202 282 D C 2.097 178.505 176.300 0.180 0.000 0.974 282 D CA 1.342 55.417 54.000 0.125 0.000 0.841 282 D CB 0.041 40.903 40.800 0.103 0.000 0.953 282 D HN 0.544 nan 8.370 nan 0.000 0.478 283 A N 0.887 123.857 122.820 0.250 0.000 1.969 283 A HA -0.172 4.159 4.320 0.019 0.000 0.218 283 A C 0.964 178.735 177.584 0.311 0.000 1.169 283 A CA 1.164 53.398 52.037 0.329 0.000 0.635 283 A CB -0.192 19.070 19.000 0.436 0.000 0.810 283 A HN 0.139 nan 8.150 nan 0.000 0.445 284 D N -1.293 119.240 120.400 0.222 0.000 2.692 284 D HA -0.184 4.467 4.640 0.019 0.000 0.233 284 D C 0.630 176.992 176.300 0.104 0.000 1.172 284 D CA 0.874 54.959 54.000 0.142 0.000 0.636 284 D CB -1.580 39.275 40.800 0.092 0.000 1.028 284 D HN 0.553 nan 8.370 nan 0.000 0.419 285 I N -0.682 119.992 120.570 0.174 0.000 2.151 285 I HA -0.342 3.839 4.170 0.019 0.000 0.243 285 I C 2.236 178.381 176.117 0.048 0.000 1.080 285 I CA 1.552 62.922 61.300 0.115 0.000 1.339 285 I CB -0.394 37.723 38.000 0.196 0.000 1.039 285 I HN 0.316 nan 8.210 nan 0.000 0.409 286 H N 1.276 120.357 119.070 0.019 0.000 2.319 286 H HA -0.207 4.360 4.556 0.019 0.000 0.299 286 H C 1.811 177.120 175.328 -0.032 0.000 1.092 286 H CA 2.130 58.177 56.048 -0.001 0.000 1.302 286 H CB -0.169 29.602 29.762 0.015 0.000 1.373 286 H HN 0.229 nan 8.280 nan 0.000 0.497 287 D N -0.717 119.621 120.400 -0.105 0.000 2.144 287 D HA -0.108 4.543 4.640 0.019 0.000 0.200 287 D C 2.399 178.582 176.300 -0.195 0.000 0.978 287 D CA 1.115 55.018 54.000 -0.162 0.000 0.833 287 D CB -0.179 40.589 40.800 -0.053 0.000 0.961 287 D HN 0.279 nan 8.370 nan 0.000 0.470 288 V N 0.544 120.327 119.914 -0.217 0.000 2.379 288 V HA -0.145 3.986 4.120 0.019 0.000 0.245 288 V C 2.476 178.382 176.094 -0.312 0.000 1.044 288 V CA 2.146 64.251 62.300 -0.326 0.000 1.036 288 V CB -0.492 30.955 31.823 -0.626 0.000 0.664 288 V HN 0.378 nan 8.190 nan 0.000 0.453 289 T N -4.158 110.236 114.554 -0.266 0.000 3.000 289 T HA 0.377 4.739 4.350 0.019 0.000 0.248 289 T C 1.592 176.203 174.700 -0.150 0.000 1.034 289 T CA 1.151 63.144 62.100 -0.179 0.000 1.060 289 T CB 1.015 69.818 68.868 -0.107 0.000 0.983 289 T HN 0.913 nan 8.240 nan 0.000 0.482 290 G N 0.917 109.578 108.800 -0.231 0.000 2.194 290 G HA2 -0.205 3.766 3.960 0.019 0.000 0.236 290 G HA3 -0.205 3.766 3.960 0.019 0.000 0.236 290 G C 0.036 174.904 174.900 -0.054 0.000 0.987 290 G CA -0.071 44.867 45.100 -0.271 0.000 0.635 290 G HN 0.738 nan 8.290 nan 0.000 0.520 291 V N 2.890 122.831 119.914 0.044 0.000 2.488 291 V HA 0.488 4.619 4.120 0.019 0.000 0.277 291 V C 0.997 177.269 176.094 0.296 0.000 1.046 291 V CA -0.742 61.645 62.300 0.145 0.000 0.986 291 V CB 1.680 33.554 31.823 0.086 0.000 0.989 291 V HN 0.361 nan 8.190 nan 0.000 0.475 292 I N 6.482 127.190 120.570 0.230 0.000 2.352 292 I HA 0.269 4.450 4.170 0.019 0.000 0.290 292 I C -0.285 175.880 176.117 0.080 0.000 1.036 292 I CA -0.186 61.174 61.300 0.100 0.000 1.336 292 I CB 1.046 39.044 38.000 -0.002 0.000 1.407 292 I HN 0.364 nan 8.210 nan 0.000 0.497 293 I N 8.817 129.428 120.570 0.068 0.000 2.337 293 I HA 0.086 4.267 4.170 0.019 0.000 0.291 293 I C 1.369 177.510 176.117 0.040 0.000 1.046 293 I CA -0.104 61.241 61.300 0.076 0.000 1.324 293 I CB 0.811 38.880 38.000 0.116 0.000 1.409 293 I HN 0.559 nan 8.210 nan 0.000 0.494 294 I N 2.546 123.144 120.570 0.047 0.000 3.035 294 I HA 0.482 4.663 4.170 0.019 0.000 0.271 294 I C 0.835 176.960 176.117 0.013 0.000 1.190 294 I CA 0.187 61.507 61.300 0.033 0.000 1.472 294 I CB 0.333 38.375 38.000 0.070 0.000 1.116 294 I HN 0.545 nan 8.210 nan 0.000 0.443 295 G N 0.607 109.417 108.800 0.016 0.000 2.451 295 G HA2 0.455 4.427 3.960 0.019 0.000 0.292 295 G HA3 0.455 4.427 3.960 0.019 0.000 0.292 295 G C -1.942 172.958 174.900 -0.000 0.000 1.427 295 G CA -0.204 44.886 45.100 -0.017 0.000 0.792 295 G HN 0.008 nan 8.290 nan 0.000 0.498 296 V N 0.015 119.902 119.914 -0.045 0.000 2.577 296 V HA 0.843 4.974 4.120 0.019 0.000 0.303 296 V C 0.271 176.377 176.094 0.020 0.000 1.042 296 V CA 0.296 62.603 62.300 0.012 0.000 0.872 296 V CB 1.439 33.246 31.823 -0.027 0.000 0.998 296 V HN 1.626 nan 8.190 nan 0.000 0.423 297 G N 5.782 114.618 108.800 0.060 0.000 2.319 297 G HA2 0.624 4.595 3.960 0.019 0.000 0.308 297 G HA3 0.624 4.595 3.960 0.019 0.000 0.308 297 G C -0.580 174.370 174.900 0.082 0.000 1.117 297 G CA -0.620 44.513 45.100 0.055 0.000 0.903 297 G HN 0.915 nan 8.290 nan 0.000 0.436 298 R N 2.886 123.436 120.500 0.082 0.000 2.514 298 R HA 0.557 4.908 4.340 0.019 0.000 0.296 298 R C 0.818 177.158 176.300 0.065 0.000 1.012 298 R CA 0.450 56.607 56.100 0.095 0.000 0.897 298 R CB 0.979 31.367 30.300 0.147 0.000 1.184 298 R HN 1.191 nan 8.270 nan 0.000 0.440 299 G N 2.164 110.995 108.800 0.051 0.000 2.556 299 G HA2 -0.476 3.495 3.960 0.019 0.000 0.283 299 G HA3 -0.476 3.495 3.960 0.019 0.000 0.283 299 G C 0.497 175.415 174.900 0.031 0.000 1.177 299 G CA 0.568 45.690 45.100 0.037 0.000 0.978 299 G HN 0.715 nan 8.290 nan 0.000 0.554 300 D N 0.650 121.066 120.400 0.026 0.000 2.339 300 D HA 0.582 5.233 4.640 0.019 0.000 0.217 300 D C 1.186 177.499 176.300 0.021 0.000 1.050 300 D CA 2.336 56.349 54.000 0.021 0.000 0.856 300 D CB -0.260 40.550 40.800 0.016 0.000 0.922 300 D HN 1.391 nan 8.370 nan 0.000 0.518 301 E N -0.774 119.442 120.200 0.027 0.000 2.249 301 E HA 0.770 5.131 4.350 0.019 0.000 0.263 301 E C -0.817 175.796 176.600 0.022 0.000 0.950 301 E CA -0.734 55.680 56.400 0.023 0.000 0.827 301 E CB 1.910 31.625 29.700 0.024 0.000 1.220 301 E HN 0.520 nan 8.360 nan 0.000 0.411 302 L N 0.910 122.140 121.223 0.011 0.000 2.349 302 L HA 0.613 4.964 4.340 0.019 0.000 0.278 302 L C -1.110 175.746 176.870 -0.023 0.000 0.996 302 L CA -0.471 54.370 54.840 0.001 0.000 0.825 302 L CB 1.366 43.428 42.059 0.005 0.000 1.243 302 L HN 0.648 nan 8.230 nan 0.000 0.412 303 I N 6.564 127.097 120.570 -0.061 0.000 2.306 303 I HA 0.324 4.505 4.170 0.019 0.000 0.288 303 I C -0.195 175.847 176.117 -0.124 0.000 1.036 303 I CA -0.305 60.925 61.300 -0.116 0.000 1.221 303 I CB 0.815 38.674 38.000 -0.236 0.000 1.385 303 I HN 0.496 nan 8.210 nan 0.000 0.472 304 I N 5.738 126.260 120.570 -0.079 0.000 2.441 304 I HA 0.052 4.233 4.170 0.019 0.000 0.287 304 I C 0.442 176.511 176.117 -0.080 0.000 1.049 304 I CA 0.056 61.319 61.300 -0.061 0.000 1.381 304 I CB 0.481 38.461 38.000 -0.033 0.000 1.409 304 I HN 0.657 nan 8.210 nan 0.000 0.523 305 D N 6.010 126.367 120.400 -0.072 0.000 2.904 305 D HA -0.121 4.531 4.640 0.019 0.000 0.231 305 D C -2.118 174.117 176.300 -0.109 0.000 1.185 305 D CA -0.118 53.839 54.000 -0.071 0.000 0.783 305 D CB -0.092 40.676 40.800 -0.054 0.000 0.961 305 D HN 0.225 nan 8.370 nan 0.000 0.409 306 P HA 0.158 nan 4.420 nan 0.000 0.266 306 P C -2.352 174.869 177.300 -0.132 0.000 1.195 306 P CA -0.873 62.054 63.100 -0.289 0.000 0.768 306 P CB 0.250 31.564 31.700 -0.644 0.000 0.838 307 P HA 0.034 nan 4.420 nan 0.000 0.267 307 P C 1.402 178.710 177.300 0.013 0.000 1.200 307 P CA 0.120 63.216 63.100 -0.007 0.000 0.772 307 P CB 0.187 31.899 31.700 0.019 0.000 0.855 308 R N 2.294 122.801 120.500 0.013 0.000 2.211 308 R HA -0.228 4.123 4.340 0.019 0.000 0.240 308 R C 1.727 178.040 176.300 0.021 0.000 1.144 308 R CA 2.444 58.558 56.100 0.022 0.000 0.992 308 R CB -2.102 28.212 30.300 0.023 0.000 0.869 308 R HN 0.692 nan 8.270 nan 0.000 0.462 309 D N -1.733 118.680 120.400 0.021 0.000 2.149 309 D HA -0.115 4.536 4.640 0.019 0.000 0.201 309 D C 0.549 176.846 176.300 -0.006 0.000 0.972 309 D CA 0.072 54.077 54.000 0.008 0.000 0.835 309 D CB -0.333 40.473 40.800 0.009 0.000 0.966 309 D HN 0.604 nan 8.370 nan 0.000 0.476 310 Y N 1.314 121.533 120.300 -0.136 0.000 2.944 310 Y HA -0.020 4.541 4.550 0.019 0.000 0.340 310 Y C -0.405 175.316 175.900 -0.298 0.000 1.275 310 Y CA 0.395 58.371 58.100 -0.208 0.000 1.590 310 Y CB 0.244 38.549 38.460 -0.258 0.000 1.218 310 Y HN -0.164 nan 8.280 nan 0.000 0.576 311 S N 7.077 122.373 115.700 -0.674 0.000 2.437 311 S HA 0.392 4.873 4.470 0.019 0.000 0.305 311 S C -0.781 173.464 174.600 -0.591 0.000 1.109 311 S CA -0.695 57.220 58.200 -0.475 0.000 1.099 311 S CB 0.237 63.277 63.200 -0.267 0.000 1.004 311 S HN 0.472 nan 8.310 nan 0.000 0.475 312 F N 2.614 122.488 119.950 -0.126 0.000 2.490 312 F HA 0.344 4.882 4.527 0.018 0.000 0.336 312 F C 1.353 177.110 175.800 -0.072 0.000 1.178 312 F CA 0.135 58.116 58.000 -0.031 0.000 1.301 312 F CB 0.510 39.540 39.000 0.050 0.000 1.175 312 F HN 0.337 nan 8.300 nan 0.000 0.593 313 R N 0.447 121.065 120.500 0.197 0.000 2.771 313 R HA 0.688 5.039 4.340 0.019 0.000 0.274 313 R C -0.937 175.418 176.300 0.092 0.000 0.987 313 R CA -1.337 54.815 56.100 0.087 0.000 0.908 313 R CB 1.840 32.162 30.300 0.036 0.000 1.213 313 R HN 0.719 nan 8.270 nan 0.000 0.468 314 A N 0.552 123.400 122.820 0.047 0.000 2.498 314 A HA 0.435 4.767 4.320 0.019 0.000 0.239 314 A C 1.227 178.835 177.584 0.040 0.000 1.068 314 A CA 1.127 53.182 52.037 0.031 0.000 0.766 314 A CB -0.291 18.717 19.000 0.013 0.000 1.003 314 A HN 0.976 nan 8.150 nan 0.000 0.497 315 G N 1.529 110.350 108.800 0.036 0.000 2.268 315 G HA2 -0.201 3.770 3.960 0.019 0.000 0.240 315 G HA3 -0.201 3.770 3.960 0.019 0.000 0.240 315 G C 0.049 174.986 174.900 0.062 0.000 1.010 315 G CA 0.356 45.481 45.100 0.040 0.000 0.618 315 G HN 0.847 nan 8.290 nan 0.000 0.516 316 D N 1.009 121.465 120.400 0.095 0.000 2.423 316 D HA 0.429 5.080 4.640 0.019 0.000 0.238 316 D C 0.732 177.096 176.300 0.107 0.000 1.142 316 D CA 0.192 54.277 54.000 0.141 0.000 0.884 316 D CB 0.604 41.559 40.800 0.259 0.000 1.199 316 D HN 0.154 nan 8.370 nan 0.000 0.438 317 I N 3.112 123.744 120.570 0.103 0.000 2.355 317 I HA 0.262 4.443 4.170 0.019 0.000 0.288 317 I C 0.321 176.490 176.117 0.087 0.000 0.999 317 I CA -0.488 60.855 61.300 0.072 0.000 1.163 317 I CB 0.804 38.835 38.000 0.052 0.000 1.316 317 I HN 0.203 nan 8.210 nan 0.000 0.454 318 I N 6.750 127.363 120.570 0.072 0.000 2.325 318 I HA 0.223 4.404 4.170 0.019 0.000 0.291 318 I C 0.022 176.175 176.117 0.060 0.000 1.019 318 I CA -0.369 60.981 61.300 0.084 0.000 1.302 318 I CB 0.892 38.921 38.000 0.049 0.000 1.401 318 I HN 0.257 nan 8.210 nan 0.000 0.485 319 L N 6.759 128.019 121.223 0.062 0.000 2.260 319 L HA 0.579 4.930 4.340 0.019 0.000 0.289 319 L C 0.501 177.407 176.870 0.059 0.000 1.057 319 L CA -0.188 54.682 54.840 0.050 0.000 0.811 319 L CB 1.107 43.192 42.059 0.044 0.000 1.184 319 L HN 0.694 nan 8.230 nan 0.000 0.429 320 G N 4.265 113.098 108.800 0.056 0.000 2.680 320 G HA2 0.758 4.729 3.960 0.019 0.000 0.290 320 G HA3 0.758 4.729 3.960 0.019 0.000 0.290 320 G C -1.254 173.683 174.900 0.063 0.000 1.355 320 G CA -0.509 44.630 45.100 0.067 0.000 0.903 320 G HN 0.396 nan 8.290 nan 0.000 0.474 321 I N 0.293 120.910 120.570 0.079 0.000 2.498 321 I HA 0.740 4.921 4.170 0.019 0.000 0.290 321 I C 0.392 176.555 176.117 0.077 0.000 1.032 321 I CA -0.494 60.851 61.300 0.075 0.000 1.073 321 I CB 2.256 40.324 38.000 0.114 0.000 1.251 321 I HN 0.871 nan 8.210 nan 0.000 0.426 322 G N 2.840 111.672 108.800 0.054 0.000 2.451 322 G HA2 0.578 4.549 3.960 0.019 0.000 0.292 322 G HA3 0.578 4.549 3.960 0.019 0.000 0.292 322 G C -1.325 173.592 174.900 0.029 0.000 1.427 322 G CA -0.457 44.673 45.100 0.050 0.000 0.792 322 G HN 0.651 nan 8.290 nan 0.000 0.498 323 K N -0.115 120.298 120.400 0.022 0.000 2.102 323 K HA 0.769 5.101 4.320 0.019 0.000 0.244 323 K C -1.340 175.265 176.600 0.008 0.000 1.021 323 K CA -0.593 55.701 56.287 0.012 0.000 0.913 323 K CB -0.171 32.335 32.500 0.009 0.000 1.062 323 K HN 0.291 nan 8.250 nan 0.000 0.485 324 P HA -0.278 nan 4.420 nan 0.000 0.215 324 P C 1.299 178.600 177.300 0.002 0.000 1.163 324 P CA 1.867 64.969 63.100 0.003 0.000 0.894 324 P CB 0.217 31.918 31.700 0.002 0.000 0.791 325 E N 0.427 120.626 120.200 -0.001 0.000 2.065 325 E HA -0.265 4.096 4.350 0.019 0.000 0.201 325 E C 1.814 178.409 176.600 -0.009 0.000 1.016 325 E CA 1.916 58.313 56.400 -0.006 0.000 0.818 325 E CB -0.719 28.976 29.700 -0.010 0.000 0.749 325 E HN 0.309 nan 8.360 nan 0.000 0.453 326 E N -0.100 120.094 120.200 -0.010 0.000 2.150 326 E HA -0.156 4.205 4.350 0.019 0.000 0.193 326 E C 2.109 178.708 176.600 -0.001 0.000 0.985 326 E CA 0.945 57.337 56.400 -0.015 0.000 0.814 326 E CB -0.086 29.607 29.700 -0.011 0.000 0.752 326 E HN 0.371 nan 8.360 nan 0.000 0.466 327 I N 2.077 122.652 120.570 0.008 0.000 2.252 327 I HA -0.240 3.941 4.170 0.019 0.000 0.245 327 I C 2.647 178.773 176.117 0.014 0.000 1.102 327 I CA 1.536 62.845 61.300 0.014 0.000 1.385 327 I CB -1.305 36.703 38.000 0.013 0.000 1.064 327 I HN 0.241 nan 8.210 nan 0.000 0.414 328 E N 1.501 121.706 120.200 0.009 0.000 2.110 328 E HA -0.250 4.112 4.350 0.019 0.000 0.193 328 E C 2.397 179.007 176.600 0.017 0.000 0.988 328 E CA 1.873 58.280 56.400 0.011 0.000 0.804 328 E CB -0.431 29.273 29.700 0.006 0.000 0.745 328 E HN 0.415 nan 8.360 nan 0.000 0.458 329 R N 1.196 121.701 120.500 0.009 0.000 2.096 329 R HA -0.037 4.315 4.340 0.019 0.000 0.235 329 R C 2.326 178.653 176.300 0.046 0.000 1.127 329 R CA 1.552 57.657 56.100 0.009 0.000 0.968 329 R CB -1.559 28.722 30.300 -0.031 0.000 0.861 329 R HN 0.337 nan 8.270 nan 0.000 0.440 330 L N 0.693 121.942 121.223 0.044 0.000 2.056 330 L HA -0.039 4.312 4.340 0.019 0.000 0.207 330 L C 2.230 179.150 176.870 0.085 0.000 1.078 330 L CA 2.093 56.985 54.840 0.086 0.000 0.749 330 L CB -0.307 41.786 42.059 0.056 0.000 0.901 330 L HN 0.376 nan 8.230 nan 0.000 0.433 331 K N -0.372 120.056 120.400 0.046 0.000 2.026 331 K HA -0.167 4.164 4.320 0.019 0.000 0.208 331 K C 1.892 178.510 176.600 0.031 0.000 1.048 331 K CA 1.873 58.175 56.287 0.026 0.000 0.929 331 K CB -0.343 32.166 32.500 0.016 0.000 0.713 331 K HN 0.366 nan 8.250 nan 0.000 0.439 332 N N 0.124 118.853 118.700 0.048 0.000 2.120 332 N HA -0.178 4.573 4.740 0.019 0.000 0.188 332 N C 1.576 177.138 175.510 0.087 0.000 1.024 332 N CA 0.944 54.025 53.050 0.052 0.000 0.852 332 N CB -0.308 38.210 38.487 0.051 0.000 1.003 332 N HN 0.192 nan 8.380 nan 0.000 0.424 333 Y N 0.687 120.968 120.300 -0.032 0.000 2.293 333 Y HA 0.045 4.606 4.550 0.018 0.000 0.291 333 Y C 0.476 176.344 175.900 -0.054 0.000 1.137 333 Y CA 0.536 58.613 58.100 -0.038 0.000 1.202 333 Y CB -0.114 38.323 38.460 -0.039 0.000 0.990 333 Y HN -0.119 nan 8.280 nan 0.000 0.537 334 I N 0.000 120.525 120.570 -0.075 0.000 2.984 334 I HA 0.000 4.181 4.170 0.019 0.000 0.288 334 I CA 0.000 61.195 61.300 -0.176 0.000 1.566 334 I CB 0.000 37.928 38.000 -0.120 0.000 1.214 334 I HN 0.000 nan 8.210 nan 0.000 0.494