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 2aej_1_A 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 EIERLKNYIS ALVP 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 0.000 176.342 176.300 0.071 0.000 0.893 116 R CA 0.000 56.137 56.100 0.062 0.000 0.921 116 R CB 0.000 30.350 30.300 0.084 0.000 0.687 117 H N 0.001 119.128 119.070 0.095 0.000 2.679 117 H HA 0.685 5.252 4.556 0.019 0.000 0.369 117 H C -0.275 175.129 175.328 0.128 0.000 1.178 117 H CA -0.715 55.416 56.048 0.138 0.000 1.419 117 H CB 0.965 30.907 29.762 0.300 0.000 1.458 117 H HN 0.335 nan 8.280 nan 0.000 0.605 118 V N 3.058 123.077 119.914 0.175 0.000 2.680 118 V HA 0.340 4.472 4.120 0.020 0.000 0.309 118 V C -0.432 175.802 176.094 0.233 0.000 1.052 118 V CA -0.950 61.416 62.300 0.109 0.000 0.908 118 V CB 1.926 33.788 31.823 0.065 0.000 1.001 118 V HN 0.721 nan 8.190 nan 0.000 0.431 119 V N 5.336 125.362 119.914 0.186 0.000 2.628 119 V HA 0.578 4.710 4.120 0.020 0.000 0.306 119 V C -0.428 175.756 176.094 0.150 0.000 1.045 119 V CA -0.491 61.941 62.300 0.221 0.000 0.905 119 V CB 1.971 33.908 31.823 0.190 0.000 0.997 119 V HN 0.671 nan 8.190 nan 0.000 0.436 120 I N 3.092 123.765 120.570 0.172 0.000 2.436 120 I HA 0.430 4.612 4.170 0.020 0.000 0.289 120 I C -0.766 175.449 176.117 0.164 0.000 1.010 120 I CA -0.238 61.154 61.300 0.155 0.000 1.098 120 I CB 1.844 39.959 38.000 0.192 0.000 1.266 120 I HN 0.513 nan 8.210 nan 0.000 0.434 121 C N 5.343 124.720 119.300 0.128 0.000 2.281 121 C HA 0.875 5.347 4.460 0.020 0.000 0.325 121 C C 0.786 175.862 174.990 0.144 0.000 1.282 121 C CA -0.239 58.853 59.018 0.123 0.000 1.640 121 C CB -0.215 27.575 27.740 0.083 0.000 2.288 121 C HN 1.109 nan 8.230 nan 0.000 0.507 122 G N 2.698 111.615 108.800 0.195 0.000 2.631 122 G HA2 0.045 4.017 3.960 0.020 0.000 0.504 122 G HA3 0.045 4.017 3.960 0.020 0.000 0.504 122 G C -1.225 173.892 174.900 0.362 0.000 1.306 122 G CA -0.232 45.004 45.100 0.225 0.000 0.897 122 G HN 1.043 nan 8.290 nan 0.000 0.520 123 W N 0.758 122.106 121.300 0.081 0.000 3.573 123 W HA 0.599 5.267 4.660 0.012 0.000 0.306 123 W C -0.059 176.488 176.519 0.047 0.000 1.227 123 W CA 0.226 57.613 57.345 0.070 0.000 1.212 123 W CB 1.746 31.257 29.460 0.086 0.000 1.331 123 W HN 1.860 nan 8.180 nan 0.000 0.524 124 S N 2.223 117.494 115.700 -0.714 0.000 2.683 124 S HA 0.246 4.728 4.470 0.020 0.000 0.269 124 S C 0.189 174.403 174.600 -0.644 0.000 1.165 124 S CA -0.597 57.324 58.200 -0.466 0.000 0.840 124 S CB 1.957 65.026 63.200 -0.218 0.000 1.169 124 S HN 0.502 nan 8.310 nan 0.000 0.490 125 E N 1.140 121.136 120.200 -0.339 0.000 2.153 125 E HA -0.056 4.306 4.350 0.020 0.000 0.194 125 E C 1.887 178.308 176.600 -0.299 0.000 0.988 125 E CA 1.472 57.707 56.400 -0.276 0.000 0.811 125 E CB -0.409 29.209 29.700 -0.137 0.000 0.746 125 E HN 0.546 nan 8.360 nan 0.000 0.466 126 S N 0.559 116.088 115.700 -0.285 0.000 2.348 126 S HA -0.137 4.345 4.470 0.020 0.000 0.221 126 S C 2.280 176.710 174.600 -0.282 0.000 1.033 126 S CA 1.936 59.991 58.200 -0.243 0.000 1.010 126 S CB -0.478 62.596 63.200 -0.210 0.000 0.891 126 S HN 0.529 nan 8.310 nan 0.000 0.442 127 T N 1.357 115.674 114.554 -0.395 0.000 2.833 127 T HA -0.050 4.312 4.350 0.020 0.000 0.269 127 T C 1.778 176.188 174.700 -0.483 0.000 1.054 127 T CA 1.145 63.009 62.100 -0.394 0.000 1.135 127 T CB -0.601 68.034 68.868 -0.389 0.000 0.869 127 T HN 0.206 nan 8.240 nan 0.000 0.466 128 L N 1.820 122.581 121.223 -0.770 0.000 2.012 128 L HA 0.003 4.355 4.340 0.020 0.000 0.210 128 L C 2.550 179.337 176.870 -0.138 0.000 1.073 128 L CA 2.206 56.787 54.840 -0.431 0.000 0.748 128 L CB -1.118 40.745 42.059 -0.326 0.000 0.891 128 L HN 0.232 nan 8.230 nan 0.000 0.431 129 E N -0.848 119.256 120.200 -0.160 0.000 2.110 129 E HA -0.243 4.119 4.350 0.020 0.000 0.193 129 E C 2.350 178.909 176.600 -0.069 0.000 0.988 129 E CA 1.561 57.907 56.400 -0.091 0.000 0.804 129 E CB -0.988 28.652 29.700 -0.100 0.000 0.745 129 E HN 0.639 nan 8.360 nan 0.000 0.458 130 C N -0.163 119.083 119.300 -0.090 0.000 2.429 130 C HA -0.054 4.418 4.460 0.020 0.000 0.277 130 C C 2.592 177.576 174.990 -0.011 0.000 1.262 130 C CA 0.823 59.810 59.018 -0.053 0.000 1.733 130 C CB -1.273 26.431 27.740 -0.060 0.000 2.010 130 C HN 0.541 nan 8.230 nan 0.000 0.483 131 L N 0.318 121.552 121.223 0.018 0.000 2.042 131 L HA -0.155 4.197 4.340 0.020 0.000 0.210 131 L C 3.026 179.921 176.870 0.042 0.000 1.076 131 L CA 1.828 56.709 54.840 0.068 0.000 0.749 131 L CB -0.678 41.481 42.059 0.167 0.000 0.893 131 L HN 0.368 nan 8.230 nan 0.000 0.432 132 R N -0.266 120.252 120.500 0.030 0.000 2.117 132 R HA -0.181 4.171 4.340 0.020 0.000 0.243 132 R C 1.962 178.265 176.300 0.004 0.000 1.143 132 R CA 1.291 57.401 56.100 0.017 0.000 0.968 132 R CB -0.214 30.089 30.300 0.005 0.000 0.863 132 R HN 0.386 nan 8.270 nan 0.000 0.444 133 E N 0.172 120.370 120.200 -0.004 0.000 2.371 133 E HA -0.017 4.345 4.350 0.020 0.000 0.194 133 E C 1.432 178.029 176.600 -0.005 0.000 1.012 133 E CA 0.626 57.020 56.400 -0.010 0.000 0.860 133 E CB 0.308 29.996 29.700 -0.021 0.000 0.811 133 E HN 0.386 nan 8.360 nan 0.000 0.502 134 L N 1.562 122.787 121.223 0.004 0.000 2.769 134 L HA 0.185 4.537 4.340 0.020 0.000 0.240 134 L C 0.671 177.543 176.870 0.004 0.000 1.163 134 L CA -0.313 54.530 54.840 0.005 0.000 0.962 134 L CB 0.057 42.124 42.059 0.013 0.000 1.258 134 L HN -0.056 nan 8.230 nan 0.000 0.513 135 R N 0.148 120.651 120.500 0.005 0.000 2.640 135 R HA 0.311 4.663 4.340 0.020 0.000 0.270 135 R C 0.951 177.248 176.300 -0.004 0.000 1.024 135 R CA 0.663 56.764 56.100 0.000 0.000 1.085 135 R CB 0.021 30.322 30.300 0.003 0.000 0.963 135 R HN 0.149 nan 8.270 nan 0.000 0.426 136 G N 0.760 109.554 108.800 -0.009 0.000 2.213 136 G HA2 -0.311 3.661 3.960 0.020 0.000 0.236 136 G HA3 -0.311 3.661 3.960 0.020 0.000 0.236 136 G C 0.045 174.940 174.900 -0.008 0.000 0.991 136 G CA 0.231 45.326 45.100 -0.008 0.000 0.629 136 G HN 0.839 nan 8.290 nan 0.000 0.517 137 S N -0.090 115.604 115.700 -0.010 0.000 2.593 137 S HA 0.585 5.067 4.470 0.020 0.000 0.297 137 S C -0.154 174.428 174.600 -0.029 0.000 1.112 137 S CA -0.125 58.072 58.200 -0.006 0.000 1.043 137 S CB 1.704 64.906 63.200 0.004 0.000 1.054 137 S HN 0.383 nan 8.310 nan 0.000 0.516 138 E N 2.605 122.791 120.200 -0.024 0.000 2.180 138 E HA 0.420 4.782 4.350 0.020 0.000 0.283 138 E C -1.303 175.219 176.600 -0.131 0.000 1.061 138 E CA -0.345 55.990 56.400 -0.108 0.000 0.861 138 E CB 0.586 30.261 29.700 -0.042 0.000 1.056 138 E HN 0.414 nan 8.360 nan 0.000 0.407 139 V N 5.694 125.449 119.914 -0.266 0.000 2.656 139 V HA 0.421 4.553 4.120 0.020 0.000 0.307 139 V C -0.812 175.071 176.094 -0.352 0.000 1.051 139 V CA -0.739 61.465 62.300 -0.160 0.000 0.893 139 V CB 1.370 33.179 31.823 -0.024 0.000 0.999 139 V HN 0.533 nan 8.190 nan 0.000 0.426 140 F N 2.775 122.789 119.950 0.106 0.000 2.467 140 F HA 0.637 5.175 4.527 0.019 0.000 0.336 140 F C -0.029 175.829 175.800 0.097 0.000 1.123 140 F CA -0.862 57.185 58.000 0.079 0.000 0.964 140 F CB 2.044 41.075 39.000 0.051 0.000 1.136 140 F HN 0.151 nan 8.300 nan 0.000 0.447 141 V N 5.136 125.204 119.914 0.256 0.000 2.347 141 V HA 0.353 4.485 4.120 0.020 0.000 0.280 141 V C -0.707 175.467 176.094 0.134 0.000 1.021 141 V CA -0.664 61.783 62.300 0.246 0.000 0.847 141 V CB 1.544 33.551 31.823 0.308 0.000 0.990 141 V HN 0.516 nan 8.190 nan 0.000 0.444 142 L N 5.728 127.015 121.223 0.105 0.000 2.287 142 L HA 0.926 5.278 4.340 0.020 0.000 0.287 142 L C -0.022 176.893 176.870 0.075 0.000 1.022 142 L CA 0.163 54.997 54.840 -0.011 0.000 0.814 142 L CB 0.949 43.007 42.059 -0.001 0.000 1.217 142 L HN 0.782 nan 8.230 nan 0.000 0.420 143 A N 4.016 126.872 122.820 0.061 0.000 2.604 143 A HA 0.535 4.867 4.320 0.020 0.000 0.295 143 A C 0.210 177.967 177.584 0.289 0.000 1.067 143 A CA -0.503 51.670 52.037 0.226 0.000 0.683 143 A CB 1.062 20.297 19.000 0.392 0.000 1.281 143 A HN 0.640 nan 8.150 nan 0.000 0.407 144 E N 0.316 120.669 120.200 0.255 0.000 2.170 144 E HA -0.073 4.289 4.350 0.020 0.000 0.191 144 E C -0.306 176.531 176.600 0.395 0.000 0.981 144 E CA 0.657 57.233 56.400 0.293 0.000 0.830 144 E CB 0.167 29.961 29.700 0.156 0.000 0.775 144 E HN 0.661 nan 8.360 nan 0.000 0.470 145 D N 1.626 122.191 120.400 0.275 0.000 2.383 145 D HA -0.010 4.642 4.640 0.020 0.000 0.245 145 D C 0.587 176.932 176.300 0.076 0.000 1.263 145 D CA 0.174 54.271 54.000 0.160 0.000 0.936 145 D CB 0.394 41.268 40.800 0.123 0.000 1.053 145 D HN 0.004 nan 8.370 nan 0.000 0.507 146 E N 2.091 122.272 120.200 -0.032 0.000 2.265 146 E HA -0.176 4.186 4.350 0.020 0.000 0.196 146 E C 1.187 177.617 176.600 -0.283 0.000 0.996 146 E CA 0.572 56.846 56.400 -0.209 0.000 0.832 146 E CB 0.005 29.532 29.700 -0.288 0.000 0.756 146 E HN 0.603 nan 8.360 nan 0.000 0.491 147 N N 0.504 119.101 118.700 -0.171 0.000 2.430 147 N HA -0.141 4.611 4.740 0.020 0.000 0.186 147 N C 1.831 177.190 175.510 -0.251 0.000 1.032 147 N CA 1.017 53.969 53.050 -0.163 0.000 0.893 147 N CB 0.046 38.489 38.487 -0.073 0.000 0.957 147 N HN 0.115 nan 8.380 nan 0.000 0.442 148 V N -1.484 118.209 119.914 -0.368 0.000 3.506 148 V HA 0.101 4.233 4.120 0.020 0.000 0.263 148 V C 2.041 177.606 176.094 -0.880 0.000 1.203 148 V CA 0.420 62.376 62.300 -0.574 0.000 1.133 148 V CB -0.346 31.081 31.823 -0.660 0.000 0.802 148 V HN 0.150 nan 8.190 nan 0.000 0.459 149 R N 1.215 121.066 120.500 -1.080 0.000 2.096 149 R HA -0.282 4.070 4.340 0.020 0.000 0.240 149 R C 2.327 178.243 176.300 -0.641 0.000 1.139 149 R CA 2.427 57.760 56.100 -1.277 0.000 0.952 149 R CB -0.299 29.401 30.300 -1.000 0.000 0.854 149 R HN 0.520 nan 8.270 nan 0.000 0.436 150 K N 0.946 121.083 120.400 -0.439 0.000 1.991 150 K HA -0.199 4.133 4.320 0.020 0.000 0.212 150 K C 2.007 178.454 176.600 -0.256 0.000 1.049 150 K CA 2.097 58.222 56.287 -0.270 0.000 0.932 150 K CB -0.281 32.105 32.500 -0.191 0.000 0.717 150 K HN -0.033 nan 8.250 nan 0.000 0.441 151 K N -0.053 120.175 120.400 -0.287 0.000 2.032 151 K HA -0.061 4.271 4.320 0.020 0.000 0.209 151 K C 1.872 178.293 176.600 -0.298 0.000 1.048 151 K CA 1.525 57.688 56.287 -0.206 0.000 0.927 151 K CB -0.526 31.904 32.500 -0.116 0.000 0.712 151 K HN 0.068 nan 8.250 nan 0.000 0.441 152 V N 0.640 120.176 119.914 -0.630 0.000 2.255 152 V HA -0.252 3.880 4.120 0.020 0.000 0.247 152 V C 2.225 178.181 176.094 -0.230 0.000 1.051 152 V CA 1.672 63.613 62.300 -0.598 0.000 1.018 152 V CB -0.493 30.936 31.823 -0.656 0.000 0.641 152 V HN 0.236 nan 8.190 nan 0.000 0.445 153 L N -0.166 120.932 121.223 -0.210 0.000 2.046 153 L HA -0.144 4.208 4.340 0.020 0.000 0.208 153 L C 2.566 179.392 176.870 -0.072 0.000 1.077 153 L CA 1.975 56.753 54.840 -0.103 0.000 0.747 153 L CB -0.980 41.020 42.059 -0.098 0.000 0.896 153 L HN 0.306 nan 8.230 nan 0.000 0.432 154 R N -0.509 119.942 120.500 -0.082 0.000 2.073 154 R HA -0.108 4.244 4.340 0.020 0.000 0.234 154 R C 2.172 178.466 176.300 -0.010 0.000 1.134 154 R CA 1.892 57.967 56.100 -0.041 0.000 0.952 154 R CB -0.775 29.503 30.300 -0.036 0.000 0.850 154 R HN 0.300 nan 8.270 nan 0.000 0.433 155 S N -0.846 114.860 115.700 0.010 0.000 2.528 155 S HA 0.057 4.539 4.470 0.020 0.000 0.244 155 S C 1.254 175.879 174.600 0.042 0.000 0.982 155 S CA 1.070 59.309 58.200 0.065 0.000 0.953 155 S CB -0.134 63.173 63.200 0.179 0.000 0.754 155 S HN 0.760 nan 8.310 nan 0.000 0.529 156 G N 0.316 109.120 108.800 0.006 0.000 2.179 156 G HA2 -0.108 3.864 3.960 0.020 0.000 0.220 156 G HA3 -0.108 3.864 3.960 0.020 0.000 0.220 156 G C 0.071 174.954 174.900 -0.029 0.000 0.990 156 G CA -0.137 44.957 45.100 -0.010 0.000 0.646 156 G HN 0.860 nan 8.290 nan 0.000 0.517 157 A N -0.209 122.603 122.820 -0.014 0.000 2.293 157 A HA 0.750 5.082 4.320 0.020 0.000 0.302 157 A C 0.106 177.668 177.584 -0.037 0.000 1.119 157 A CA -0.271 51.746 52.037 -0.033 0.000 0.823 157 A CB 0.470 19.498 19.000 0.047 0.000 1.097 157 A HN 0.385 nan 8.150 nan 0.000 0.491 158 N N 0.195 118.838 118.700 -0.094 0.000 2.472 158 N HA 0.425 5.177 4.740 0.020 0.000 0.277 158 N C -1.028 174.578 175.510 0.160 0.000 1.081 158 N CA 0.112 53.164 53.050 0.004 0.000 0.973 158 N CB 0.679 39.124 38.487 -0.069 0.000 1.105 158 N HN 0.538 nan 8.380 nan 0.000 0.470 159 F N 2.796 122.754 119.950 0.013 0.000 2.408 159 F HA 0.502 5.040 4.527 0.018 0.000 0.344 159 F C -0.702 175.144 175.800 0.077 0.000 1.112 159 F CA -0.892 57.117 58.000 0.014 0.000 1.096 159 F CB 0.748 39.710 39.000 -0.063 0.000 1.129 159 F HN 0.144 nan 8.300 nan 0.000 0.486 160 V N 6.630 126.164 119.914 -0.633 0.000 2.376 160 V HA 0.165 4.297 4.120 0.020 0.000 0.287 160 V C -0.230 175.359 176.094 -0.843 0.000 1.015 160 V CA -0.776 61.224 62.300 -0.500 0.000 0.834 160 V CB 0.998 32.701 31.823 -0.200 0.000 1.001 160 V HN 0.772 nan 8.190 nan 0.000 0.428 161 H N 3.846 122.427 119.070 -0.815 0.000 2.767 161 H HA 0.634 5.201 4.556 0.018 0.000 0.316 161 H C 0.295 175.478 175.328 -0.242 0.000 1.059 161 H CA 0.594 56.324 56.048 -0.530 0.000 1.461 161 H CB 1.148 30.822 29.762 -0.146 0.000 1.475 161 H HN 0.869 nan 8.280 nan 0.000 0.531 162 G N 3.575 112.159 108.800 -0.360 0.000 2.320 162 G HA2 -0.036 3.936 3.960 0.020 0.000 0.296 162 G HA3 -0.036 3.936 3.960 0.020 0.000 0.296 162 G C -1.742 173.055 174.900 -0.172 0.000 1.306 162 G CA -0.791 44.118 45.100 -0.318 0.000 0.836 162 G HN 0.575 nan 8.290 nan 0.000 0.517 163 D N 0.280 120.604 120.400 -0.126 0.000 2.396 163 D HA 0.501 5.153 4.640 0.020 0.000 0.225 163 D C -1.375 174.908 176.300 -0.029 0.000 1.121 163 D CA -2.219 51.745 54.000 -0.060 0.000 0.853 163 D CB 1.939 42.703 40.800 -0.061 0.000 1.043 163 D HN -0.053 nan 8.370 nan 0.000 0.500 164 P HA -0.100 nan 4.420 nan 0.000 0.223 164 P C 0.994 178.311 177.300 0.027 0.000 1.144 164 P CA 1.203 64.317 63.100 0.023 0.000 0.783 164 P CB 0.150 31.882 31.700 0.053 0.000 0.771 165 T N -4.768 109.800 114.554 0.025 0.000 3.107 165 T HA 0.099 4.461 4.350 0.020 0.000 0.249 165 T C 0.711 175.411 174.700 -0.001 0.000 1.096 165 T CA -0.301 61.819 62.100 0.033 0.000 1.012 165 T CB -0.234 68.656 68.868 0.036 0.000 0.977 165 T HN -0.029 nan 8.240 nan 0.000 0.527 166 R N 0.655 121.145 120.500 -0.016 0.000 2.338 166 R HA 0.517 4.869 4.340 0.020 0.000 0.317 166 R C 0.840 177.125 176.300 -0.026 0.000 0.968 166 R CA -0.463 55.619 56.100 -0.030 0.000 0.849 166 R CB 1.211 31.484 30.300 -0.045 0.000 1.128 166 R HN -0.008 nan 8.270 nan 0.000 0.448 167 V N 2.877 122.778 119.914 -0.022 0.000 2.324 167 V HA -0.316 3.816 4.120 0.020 0.000 0.250 167 V C 2.214 178.290 176.094 -0.031 0.000 1.060 167 V CA 2.515 64.803 62.300 -0.020 0.000 1.042 167 V CB -0.484 31.329 31.823 -0.016 0.000 0.650 167 V HN 0.976 nan 8.190 nan 0.000 0.450 168 S N -0.122 115.556 115.700 -0.037 0.000 2.382 168 S HA -0.237 4.246 4.470 0.020 0.000 0.228 168 S C 1.621 176.187 174.600 -0.058 0.000 1.027 168 S CA 1.669 59.841 58.200 -0.046 0.000 0.991 168 S CB -0.499 62.674 63.200 -0.045 0.000 0.823 168 S HN 0.606 nan 8.310 nan 0.000 0.469 169 D N 1.732 122.095 120.400 -0.062 0.000 2.149 169 D HA 0.118 4.770 4.640 0.020 0.000 0.201 169 D C 2.000 178.258 176.300 -0.070 0.000 0.972 169 D CA 0.705 54.658 54.000 -0.078 0.000 0.835 169 D CB -0.428 40.320 40.800 -0.087 0.000 0.966 169 D HN 0.366 nan 8.370 nan 0.000 0.476 170 L N 0.810 122.005 121.223 -0.047 0.000 2.046 170 L HA -0.151 4.201 4.340 0.020 0.000 0.208 170 L C 2.347 179.188 176.870 -0.048 0.000 1.077 170 L CA 1.182 56.002 54.840 -0.033 0.000 0.747 170 L CB -0.297 41.754 42.059 -0.013 0.000 0.896 170 L HN 0.013 nan 8.230 nan 0.000 0.432 171 E N 0.490 120.659 120.200 -0.052 0.000 2.077 171 E HA -0.250 4.112 4.350 0.020 0.000 0.193 171 E C 2.043 178.582 176.600 -0.101 0.000 0.989 171 E CA 1.445 57.808 56.400 -0.063 0.000 0.800 171 E CB 0.023 29.692 29.700 -0.051 0.000 0.746 171 E HN 0.518 nan 8.360 nan 0.000 0.452 172 K N 0.057 120.393 120.400 -0.107 0.000 2.504 172 K HA 0.096 4.428 4.320 0.020 0.000 0.195 172 K C 1.547 178.025 176.600 -0.203 0.000 1.036 172 K CA 0.968 57.171 56.287 -0.141 0.000 0.984 172 K CB 0.288 32.719 32.500 -0.114 0.000 0.788 172 K HN -0.039 nan 8.250 nan 0.000 0.488 173 A N 1.829 124.541 122.820 -0.180 0.000 2.251 173 A HA 0.064 4.396 4.320 0.020 0.000 0.209 173 A C -0.149 177.240 177.584 -0.326 0.000 1.187 173 A CA -0.148 51.764 52.037 -0.209 0.000 0.823 173 A CB -0.357 18.597 19.000 -0.077 0.000 0.846 173 A HN 0.526 nan 8.150 nan 0.000 0.486 174 N N -1.319 117.200 118.700 -0.303 0.000 2.780 174 N HA -0.151 4.601 4.740 0.020 0.000 0.248 174 N C 0.792 176.330 175.510 0.046 0.000 1.102 174 N CA 0.819 53.710 53.050 -0.264 0.000 0.697 174 N CB -1.879 36.172 38.487 -0.728 0.000 1.028 174 N HN 0.251 nan 8.380 nan 0.000 0.554 175 V N 0.150 120.076 119.914 0.020 0.000 2.343 175 V HA -0.180 3.952 4.120 0.020 0.000 0.247 175 V C 1.653 177.785 176.094 0.064 0.000 1.051 175 V CA 1.654 63.989 62.300 0.058 0.000 1.036 175 V CB -0.212 31.623 31.823 0.020 0.000 0.654 175 V HN 0.418 nan 8.190 nan 0.000 0.451 176 R N 0.101 120.626 120.500 0.043 0.000 2.484 176 R HA 0.272 4.624 4.340 0.020 0.000 0.293 176 R C 1.197 177.543 176.300 0.076 0.000 1.023 176 R CA 0.951 57.073 56.100 0.037 0.000 1.037 176 R CB -0.014 30.295 30.300 0.015 0.000 0.951 176 R HN 0.518 nan 8.270 nan 0.000 0.418 177 G N 2.124 110.946 108.800 0.037 0.000 2.162 177 G HA2 -0.332 3.640 3.960 0.020 0.000 0.260 177 G HA3 -0.332 3.640 3.960 0.020 0.000 0.260 177 G C 0.165 175.022 174.900 -0.071 0.000 0.976 177 G CA 0.146 45.265 45.100 0.031 0.000 0.655 177 G HN 0.932 nan 8.290 nan 0.000 0.533 178 A N -0.372 122.356 122.820 -0.153 0.000 2.366 178 A HA 0.707 5.039 4.320 0.020 0.000 0.249 178 A C 1.389 178.822 177.584 -0.253 0.000 1.084 178 A CA 1.022 52.785 52.037 -0.456 0.000 0.794 178 A CB 0.260 19.116 19.000 -0.240 0.000 1.034 178 A HN 0.599 nan 8.150 nan 0.000 0.491 179 R N 0.147 120.490 120.500 -0.262 0.000 2.090 179 R HA 0.230 4.582 4.340 0.020 0.000 0.228 179 R C 0.419 176.673 176.300 -0.077 0.000 1.110 179 R CA 1.457 57.483 56.100 -0.124 0.000 0.973 179 R CB -0.079 30.164 30.300 -0.095 0.000 0.869 179 R HN 0.994 nan 8.270 nan 0.000 0.440 180 A N -0.768 122.009 122.820 -0.072 0.000 2.597 180 A HA 0.519 4.851 4.320 0.020 0.000 0.292 180 A C -1.714 175.864 177.584 -0.009 0.000 1.057 180 A CA -0.719 51.300 52.037 -0.032 0.000 0.674 180 A CB 1.865 20.854 19.000 -0.019 0.000 1.278 180 A HN -0.027 nan 8.150 nan 0.000 0.416 181 V N 1.522 121.439 119.914 0.005 0.000 2.525 181 V HA 0.473 4.605 4.120 0.020 0.000 0.299 181 V C -0.639 175.469 176.094 0.023 0.000 1.034 181 V CA -0.171 62.146 62.300 0.028 0.000 0.863 181 V CB 1.498 33.338 31.823 0.028 0.000 0.999 181 V HN 0.694 nan 8.190 nan 0.000 0.423 182 I N 4.803 125.394 120.570 0.035 0.000 2.336 182 I HA 0.483 4.665 4.170 0.020 0.000 0.292 182 I C -0.557 175.580 176.117 0.033 0.000 0.991 182 I CA -0.722 60.591 61.300 0.022 0.000 1.227 182 I CB 1.859 39.870 38.000 0.019 0.000 1.366 182 I HN 0.289 nan 8.210 nan 0.000 0.466 183 V N 4.990 124.915 119.914 0.018 0.000 2.384 183 V HA 0.351 4.483 4.120 0.020 0.000 0.287 183 V C -0.719 175.383 176.094 0.012 0.000 1.020 183 V CA -0.340 61.975 62.300 0.026 0.000 0.850 183 V CB 1.652 33.487 31.823 0.021 0.000 0.987 183 V HN 0.674 nan 8.190 nan 0.000 0.436 184 D N 4.956 125.372 120.400 0.026 0.000 2.364 184 D HA 0.471 5.123 4.640 0.020 0.000 0.251 184 D C -1.014 175.308 176.300 0.037 0.000 1.282 184 D CA -0.083 53.921 54.000 0.008 0.000 0.927 184 D CB 0.646 41.427 40.800 -0.031 0.000 1.267 184 D HN 0.396 nan 8.370 nan 0.000 0.531 185 L N 2.219 123.468 121.223 0.043 0.000 2.346 185 L HA 0.478 4.830 4.340 0.020 0.000 0.274 185 L C 1.658 178.562 176.870 0.056 0.000 1.007 185 L CA -0.807 54.070 54.840 0.062 0.000 0.818 185 L CB 2.244 44.343 42.059 0.067 0.000 1.284 185 L HN 0.267 nan 8.230 nan 0.000 0.424 186 E N 0.985 121.225 120.200 0.066 0.000 2.085 186 E HA -0.163 4.199 4.350 0.020 0.000 0.194 186 E C 0.815 177.450 176.600 0.059 0.000 0.994 186 E CA 0.722 57.161 56.400 0.065 0.000 0.801 186 E CB 0.272 30.013 29.700 0.068 0.000 0.743 186 E HN 0.520 nan 8.360 nan 0.000 0.453 187 S N 0.511 116.246 115.700 0.058 0.000 2.528 187 S HA -0.008 4.474 4.470 0.020 0.000 0.277 187 S C 0.483 175.107 174.600 0.041 0.000 1.297 187 S CA -0.600 57.632 58.200 0.053 0.000 1.052 187 S CB 0.907 64.145 63.200 0.064 0.000 0.917 187 S HN 0.168 nan 8.310 nan 0.000 0.492 188 D N 3.436 123.854 120.400 0.029 0.000 2.144 188 D HA -0.081 4.571 4.640 0.020 0.000 0.200 188 D C 1.925 178.215 176.300 -0.017 0.000 0.978 188 D CA 1.046 55.051 54.000 0.009 0.000 0.833 188 D CB -0.407 40.397 40.800 0.008 0.000 0.961 188 D HN 0.566 nan 8.370 nan 0.000 0.470 189 S N 0.444 116.140 115.700 -0.005 0.000 2.356 189 S HA -0.173 4.309 4.470 0.020 0.000 0.223 189 S C 1.802 176.399 174.600 -0.004 0.000 1.032 189 S CA 1.120 59.296 58.200 -0.040 0.000 1.005 189 S CB -0.029 63.206 63.200 0.058 0.000 0.867 189 S HN 0.210 nan 8.310 nan 0.000 0.449 190 E N -0.174 120.085 120.200 0.099 0.000 2.106 190 E HA -0.096 4.266 4.350 0.020 0.000 0.192 190 E C 2.152 178.800 176.600 0.080 0.000 0.984 190 E CA 1.552 58.038 56.400 0.143 0.000 0.806 190 E CB -0.320 29.446 29.700 0.110 0.000 0.750 190 E HN 0.521 nan 8.360 nan 0.000 0.458 191 T N 1.499 116.072 114.554 0.033 0.000 2.720 191 T HA -0.163 4.199 4.350 0.020 0.000 0.268 191 T C 1.981 176.674 174.700 -0.011 0.000 1.037 191 T CA 1.030 63.139 62.100 0.015 0.000 1.144 191 T CB -0.192 68.678 68.868 0.003 0.000 0.864 191 T HN 0.111 nan 8.240 nan 0.000 0.444 192 I N 0.243 120.769 120.570 -0.073 0.000 2.202 192 I HA -0.180 4.002 4.170 0.020 0.000 0.242 192 I C 2.595 178.649 176.117 -0.105 0.000 1.091 192 I CA 1.212 62.437 61.300 -0.125 0.000 1.368 192 I CB -0.372 37.493 38.000 -0.225 0.000 1.058 192 I HN 0.299 nan 8.210 nan 0.000 0.410 193 H N -0.558 118.518 119.070 0.010 0.000 2.421 193 H HA -0.181 4.386 4.556 0.018 0.000 0.298 193 H C 2.434 177.767 175.328 0.007 0.000 1.087 193 H CA 1.598 57.651 56.048 0.008 0.000 1.330 193 H CB -0.560 29.207 29.762 0.008 0.000 1.388 193 H HN 0.469 nan 8.280 nan 0.000 0.526 194 C N 0.744 120.114 119.300 0.117 0.000 2.453 194 C HA -0.078 4.394 4.460 0.020 0.000 0.277 194 C C 2.858 177.876 174.990 0.046 0.000 1.262 194 C CA 0.344 59.405 59.018 0.071 0.000 1.718 194 C CB -1.309 26.466 27.740 0.058 0.000 2.031 194 C HN 0.414 nan 8.230 nan 0.000 0.480 195 I N 0.940 121.528 120.570 0.029 0.000 2.151 195 I HA -0.250 3.932 4.170 0.020 0.000 0.243 195 I C 2.508 178.637 176.117 0.019 0.000 1.080 195 I CA 1.822 63.132 61.300 0.015 0.000 1.339 195 I CB -0.497 37.502 38.000 -0.002 0.000 1.039 195 I HN 0.387 nan 8.210 nan 0.000 0.409 196 L N 0.298 121.538 121.223 0.028 0.000 2.046 196 L HA -0.147 4.205 4.340 0.020 0.000 0.208 196 L C 2.719 179.610 176.870 0.035 0.000 1.077 196 L CA 1.602 56.463 54.840 0.034 0.000 0.747 196 L CB -1.287 40.807 42.059 0.057 0.000 0.896 196 L HN 0.340 nan 8.230 nan 0.000 0.432 197 G N 0.409 109.235 108.800 0.044 0.000 2.418 197 G HA2 -0.212 3.760 3.960 0.020 0.000 0.217 197 G HA3 -0.212 3.760 3.960 0.020 0.000 0.217 197 G C 1.598 176.509 174.900 0.018 0.000 1.158 197 G CA 0.698 45.816 45.100 0.029 0.000 0.771 197 G HN 0.285 nan 8.290 nan 0.000 0.545 198 I N 0.056 120.638 120.570 0.019 0.000 2.226 198 I HA -0.122 4.060 4.170 0.020 0.000 0.245 198 I C 2.886 179.009 176.117 0.009 0.000 1.100 198 I CA 0.704 62.012 61.300 0.013 0.000 1.374 198 I CB -0.137 37.872 38.000 0.015 0.000 1.057 198 I HN -0.016 nan 8.210 nan 0.000 0.413 199 R N 1.271 121.777 120.500 0.010 0.000 2.152 199 R HA -0.115 4.237 4.340 0.020 0.000 0.232 199 R C 2.004 178.308 176.300 0.007 0.000 1.117 199 R CA 1.098 57.202 56.100 0.007 0.000 0.981 199 R CB -0.469 29.836 30.300 0.008 0.000 0.870 199 R HN 0.455 nan 8.270 nan 0.000 0.451 200 K N -0.290 120.115 120.400 0.008 0.000 2.296 200 K HA 0.070 4.402 4.320 0.020 0.000 0.200 200 K C 1.960 178.561 176.600 0.002 0.000 1.048 200 K CA 0.690 56.980 56.287 0.005 0.000 0.966 200 K CB 0.163 32.667 32.500 0.006 0.000 0.754 200 K HN 0.142 nan 8.250 nan 0.000 0.466 201 I N -0.078 120.493 120.570 0.001 0.000 2.556 201 I HA -0.041 4.141 4.170 0.020 0.000 0.251 201 I C 0.486 176.603 176.117 0.000 0.000 1.105 201 I CA 0.540 61.839 61.300 -0.001 0.000 1.436 201 I CB 0.456 38.455 38.000 -0.002 0.000 1.139 201 I HN 0.024 nan 8.210 nan 0.000 0.438 202 D N 0.309 120.710 120.400 0.002 0.000 2.602 202 D HA 0.089 4.741 4.640 0.020 0.000 0.245 202 D C 0.311 176.611 176.300 0.000 0.000 1.325 202 D CA -0.092 53.908 54.000 0.001 0.000 0.952 202 D CB 1.571 42.372 40.800 0.001 0.000 1.317 202 D HN -0.048 nan 8.370 nan 0.000 0.577 203 E N 1.086 121.286 120.200 -0.000 0.000 2.358 203 E HA -0.068 4.294 4.350 0.020 0.000 0.195 203 E C 1.674 178.273 176.600 -0.002 0.000 1.010 203 E CA 0.497 56.897 56.400 -0.000 0.000 0.856 203 E CB 0.385 30.085 29.700 0.000 0.000 0.795 203 E HN 0.549 nan 8.360 nan 0.000 0.504 204 S N 0.102 115.799 115.700 -0.004 0.000 2.388 204 S HA -0.020 4.462 4.470 0.020 0.000 0.223 204 S C 1.357 175.951 174.600 -0.010 0.000 1.034 204 S CA 0.037 58.233 58.200 -0.006 0.000 0.963 204 S CB -0.461 62.735 63.200 -0.006 0.000 0.827 204 S HN 0.057 nan 8.310 nan 0.000 0.481 205 V N 4.002 123.909 119.914 -0.013 0.000 2.678 205 V HA 0.037 4.169 4.120 0.020 0.000 0.304 205 V C 0.657 176.742 176.094 -0.015 0.000 1.086 205 V CA 0.057 62.346 62.300 -0.019 0.000 1.246 205 V CB -0.287 31.524 31.823 -0.020 0.000 0.861 205 V HN 0.604 nan 8.190 nan 0.000 0.491 206 R N 6.214 126.703 120.500 -0.018 0.000 2.489 206 R HA 0.363 4.715 4.340 0.020 0.000 0.287 206 R C -0.577 175.716 176.300 -0.011 0.000 1.053 206 R CA -0.213 55.878 56.100 -0.014 0.000 1.036 206 R CB 0.335 30.626 30.300 -0.016 0.000 0.966 206 R HN 0.789 nan 8.270 nan 0.000 0.432 207 I N 6.207 126.771 120.570 -0.009 0.000 2.418 207 I HA 0.271 4.453 4.170 0.020 0.000 0.287 207 I C -0.828 175.282 176.117 -0.012 0.000 1.008 207 I CA -0.970 60.326 61.300 -0.007 0.000 1.104 207 I CB 1.792 39.789 38.000 -0.004 0.000 1.264 207 I HN 0.509 nan 8.210 nan 0.000 0.438 208 I N 6.034 126.596 120.570 -0.012 0.000 2.382 208 I HA 0.568 4.750 4.170 0.020 0.000 0.286 208 I C 0.144 176.249 176.117 -0.021 0.000 1.002 208 I CA -0.132 61.156 61.300 -0.021 0.000 1.135 208 I CB 1.792 39.778 38.000 -0.023 0.000 1.288 208 I HN 0.562 nan 8.210 nan 0.000 0.448 209 A N 4.989 127.792 122.820 -0.029 0.000 2.342 209 A HA 0.641 4.973 4.320 0.020 0.000 0.323 209 A C -0.367 177.190 177.584 -0.046 0.000 1.125 209 A CA -0.610 51.409 52.037 -0.029 0.000 0.785 209 A CB 0.914 19.899 19.000 -0.025 0.000 1.221 209 A HN 0.701 nan 8.150 nan 0.000 0.463 210 E N 1.541 121.713 120.200 -0.047 0.000 2.313 210 E HA 0.555 4.917 4.350 0.020 0.000 0.276 210 E C -0.228 176.340 176.600 -0.053 0.000 1.031 210 E CA -0.327 56.031 56.400 -0.070 0.000 0.857 210 E CB 0.992 30.641 29.700 -0.085 0.000 1.040 210 E HN 0.785 nan 8.360 nan 0.000 0.408 211 A N 3.876 126.657 122.820 -0.064 0.000 2.365 211 A HA 0.340 4.672 4.320 0.020 0.000 0.318 211 A C -0.090 177.507 177.584 0.022 0.000 1.091 211 A CA -0.671 51.349 52.037 -0.028 0.000 0.763 211 A CB 1.219 20.183 19.000 -0.058 0.000 1.248 211 A HN 0.757 nan 8.150 nan 0.000 0.442 212 E N 0.912 121.175 120.200 0.106 0.000 2.389 212 E HA 0.102 4.464 4.350 0.020 0.000 0.199 212 E C -0.022 176.735 176.600 0.262 0.000 0.978 212 E CA 0.553 57.126 56.400 0.288 0.000 0.912 212 E CB 0.467 30.331 29.700 0.272 0.000 0.907 212 E HN 0.629 nan 8.360 nan 0.000 0.494 213 R N -0.179 120.406 120.500 0.142 0.000 2.575 213 R HA 0.300 4.652 4.340 0.020 0.000 0.293 213 R C 0.118 176.492 176.300 0.124 0.000 0.983 213 R CA -0.502 55.676 56.100 0.130 0.000 0.887 213 R CB 1.371 31.724 30.300 0.089 0.000 1.184 213 R HN -0.082 nan 8.270 nan 0.000 0.445 214 Y N 2.707 123.039 120.300 0.054 0.000 2.151 214 Y HA -0.319 4.242 4.550 0.018 0.000 0.284 214 Y C 2.147 178.062 175.900 0.025 0.000 1.166 214 Y CA 2.380 60.503 58.100 0.038 0.000 1.163 214 Y CB 0.371 38.851 38.460 0.033 0.000 0.974 214 Y HN 0.712 nan 8.280 nan 0.000 0.511 215 E N -0.869 119.477 120.200 0.242 0.000 2.267 215 E HA -0.243 4.119 4.350 0.020 0.000 0.197 215 E C 1.273 177.923 176.600 0.084 0.000 0.998 215 E CA 1.480 57.971 56.400 0.152 0.000 0.830 215 E CB -0.354 29.403 29.700 0.095 0.000 0.751 215 E HN 0.477 nan 8.360 nan 0.000 0.491 216 N N 0.469 119.201 118.700 0.052 0.000 2.356 216 N HA 0.111 4.863 4.740 0.020 0.000 0.178 216 N C 1.814 177.314 175.510 -0.017 0.000 1.075 216 N CA 0.254 53.312 53.050 0.015 0.000 0.889 216 N CB 0.119 38.613 38.487 0.011 0.000 0.999 216 N HN 0.282 nan 8.380 nan 0.000 0.464 217 I N 1.096 121.635 120.570 -0.052 0.000 2.236 217 I HA -0.274 3.908 4.170 0.020 0.000 0.249 217 I C 2.171 178.255 176.117 -0.055 0.000 1.102 217 I CA 1.340 62.580 61.300 -0.099 0.000 1.365 217 I CB 0.001 37.860 38.000 -0.235 0.000 1.051 217 I HN 0.008 nan 8.210 nan 0.000 0.420 218 E N 0.304 120.492 120.200 -0.019 0.000 2.112 218 E HA -0.154 4.208 4.350 0.020 0.000 0.190 218 E C 2.184 178.779 176.600 -0.009 0.000 0.979 218 E CA 0.813 57.210 56.400 -0.005 0.000 0.814 218 E CB -0.014 29.697 29.700 0.020 0.000 0.762 218 E HN 0.312 nan 8.360 nan 0.000 0.460 219 Q N -0.087 119.707 119.800 -0.010 0.000 2.170 219 Q HA -0.102 4.250 4.340 0.020 0.000 0.203 219 Q C 2.276 178.259 176.000 -0.028 0.000 0.976 219 Q CA 0.872 56.664 55.803 -0.018 0.000 0.858 219 Q CB -0.169 28.556 28.738 -0.021 0.000 0.907 219 Q HN 0.380 nan 8.270 nan 0.000 0.433 220 L N 0.125 121.330 121.223 -0.030 0.000 2.056 220 L HA -0.163 4.189 4.340 0.020 0.000 0.207 220 L C 2.580 179.433 176.870 -0.027 0.000 1.078 220 L CA 0.939 55.760 54.840 -0.033 0.000 0.749 220 L CB -0.411 41.626 42.059 -0.037 0.000 0.901 220 L HN 0.165 nan 8.230 nan 0.000 0.433 221 R N -0.043 120.442 120.500 -0.025 0.000 2.080 221 R HA -0.157 4.195 4.340 0.020 0.000 0.236 221 R C 2.200 178.492 176.300 -0.014 0.000 1.137 221 R CA 1.526 57.615 56.100 -0.019 0.000 0.943 221 R CB -0.629 29.662 30.300 -0.016 0.000 0.846 221 R HN 0.387 nan 8.270 nan 0.000 0.431 222 M N 0.142 119.735 119.600 -0.013 0.000 2.149 222 M HA -0.151 4.341 4.480 0.020 0.000 0.261 222 M C 2.337 178.629 176.300 -0.012 0.000 1.064 222 M CA 1.871 57.165 55.300 -0.010 0.000 1.102 222 M CB -0.309 32.285 32.600 -0.010 0.000 1.369 222 M HN 0.194 nan 8.290 nan 0.000 0.408 223 A N -0.757 122.052 122.820 -0.019 0.000 2.066 223 A HA 0.193 4.525 4.320 0.020 0.000 0.218 223 A C 1.732 179.309 177.584 -0.011 0.000 1.157 223 A CA 1.386 53.411 52.037 -0.019 0.000 0.670 223 A CB -0.526 18.454 19.000 -0.032 0.000 0.804 223 A HN 0.658 nan 8.150 nan 0.000 0.453 224 G N -2.854 105.939 108.800 -0.011 0.000 2.198 224 G HA2 0.249 4.221 3.960 0.020 0.000 0.156 224 G HA3 0.249 4.221 3.960 0.020 0.000 0.156 224 G C 0.281 175.176 174.900 -0.009 0.000 1.012 224 G CA 0.013 45.109 45.100 -0.007 0.000 0.692 224 G HN 1.385 nan 8.290 nan 0.000 0.492 225 A N 0.467 123.279 122.820 -0.013 0.000 2.477 225 A HA 0.525 4.857 4.320 0.020 0.000 0.246 225 A C 1.149 178.724 177.584 -0.015 0.000 1.078 225 A CA 0.825 52.852 52.037 -0.015 0.000 0.770 225 A CB 0.297 19.284 19.000 -0.022 0.000 1.011 225 A HN 0.208 nan 8.150 nan 0.000 0.494 226 D N 0.145 120.537 120.400 -0.014 0.000 2.249 226 D HA -0.005 4.647 4.640 0.020 0.000 0.205 226 D C 0.629 176.919 176.300 -0.018 0.000 0.962 226 D CA 1.183 55.175 54.000 -0.013 0.000 0.860 226 D CB 0.431 41.224 40.800 -0.011 0.000 0.955 226 D HN 0.717 nan 8.370 nan 0.000 0.505 227 Q N 0.326 120.113 119.800 -0.023 0.000 2.377 227 Q HA 0.399 4.751 4.340 0.020 0.000 0.279 227 Q C -2.051 173.924 176.000 -0.040 0.000 1.049 227 Q CA -0.512 55.273 55.803 -0.030 0.000 0.825 227 Q CB 2.782 31.503 28.738 -0.028 0.000 1.401 227 Q HN -0.213 nan 8.270 nan 0.000 0.404 228 V N 4.382 124.264 119.914 -0.053 0.000 2.588 228 V HA 0.537 4.669 4.120 0.020 0.000 0.304 228 V C -0.419 175.626 176.094 -0.082 0.000 1.042 228 V CA -0.587 61.671 62.300 -0.070 0.000 0.877 228 V CB 1.795 33.566 31.823 -0.087 0.000 0.996 228 V HN 0.697 nan 8.190 nan 0.000 0.425 229 I N 3.064 123.583 120.570 -0.085 0.000 2.377 229 I HA 0.432 4.614 4.170 0.020 0.000 0.293 229 I C -0.015 176.030 176.117 -0.120 0.000 0.987 229 I CA -0.112 61.131 61.300 -0.096 0.000 1.185 229 I CB 2.045 39.989 38.000 -0.093 0.000 1.341 229 I HN 0.532 nan 8.210 nan 0.000 0.455 230 S N 7.698 123.323 115.700 -0.126 0.000 2.426 230 S HA 0.263 4.745 4.470 0.020 0.000 0.236 230 S C -1.843 172.661 174.600 -0.160 0.000 1.368 230 S CA -1.091 57.030 58.200 -0.132 0.000 1.154 230 S CB 1.130 64.257 63.200 -0.121 0.000 1.037 230 S HN 0.441 nan 8.310 nan 0.000 0.481 231 P HA -0.148 nan 4.420 nan 0.000 0.216 231 P C 0.816 177.912 177.300 -0.340 0.000 1.154 231 P CA 1.478 64.327 63.100 -0.418 0.000 0.865 231 P CB -0.031 31.241 31.700 -0.713 0.000 0.789 232 F N -2.012 117.937 119.950 -0.002 0.000 2.456 232 F HA -0.079 4.458 4.527 0.017 0.000 0.298 232 F C 2.218 178.038 175.800 0.034 0.000 1.104 232 F CA 0.195 58.203 58.000 0.014 0.000 1.435 232 F CB -0.762 38.249 39.000 0.019 0.000 1.078 232 F HN -0.259 nan 8.300 nan 0.000 0.546 233 V N 0.472 120.488 119.914 0.169 0.000 2.379 233 V HA -0.253 3.879 4.120 0.020 0.000 0.245 233 V C 2.206 178.359 176.094 0.099 0.000 1.044 233 V CA 1.558 63.950 62.300 0.152 0.000 1.036 233 V CB -0.332 31.567 31.823 0.126 0.000 0.664 233 V HN 0.287 nan 8.190 nan 0.000 0.453 234 I N -0.251 120.348 120.570 0.048 0.000 2.252 234 I HA -0.226 3.956 4.170 0.020 0.000 0.245 234 I C 2.711 178.856 176.117 0.045 0.000 1.102 234 I CA 1.775 63.093 61.300 0.030 0.000 1.385 234 I CB -0.417 37.575 38.000 -0.014 0.000 1.064 234 I HN 0.325 nan 8.210 nan 0.000 0.414 235 S N 0.817 116.552 115.700 0.060 0.000 2.356 235 S HA -0.136 4.346 4.470 0.020 0.000 0.223 235 S C 2.160 176.813 174.600 0.088 0.000 1.032 235 S CA 1.672 59.921 58.200 0.082 0.000 1.005 235 S CB -0.697 62.589 63.200 0.143 0.000 0.867 235 S HN 0.540 nan 8.310 nan 0.000 0.449 236 G N 1.157 110.023 108.800 0.111 0.000 2.440 236 G HA2 -0.208 3.764 3.960 0.020 0.000 0.218 236 G HA3 -0.208 3.764 3.960 0.020 0.000 0.218 236 G C 1.631 176.569 174.900 0.063 0.000 1.154 236 G CA 0.650 45.801 45.100 0.086 0.000 0.767 236 G HN 0.541 nan 8.290 nan 0.000 0.552 237 R N -0.424 120.115 120.500 0.065 0.000 2.115 237 R HA 0.188 4.540 4.340 0.020 0.000 0.226 237 R C 2.560 178.888 176.300 0.046 0.000 1.100 237 R CA 0.483 56.614 56.100 0.053 0.000 0.980 237 R CB -0.309 30.025 30.300 0.057 0.000 0.875 237 R HN 0.319 nan 8.270 nan 0.000 0.445 238 L N 0.056 121.308 121.223 0.047 0.000 2.156 238 L HA -0.113 4.239 4.340 0.020 0.000 0.208 238 L C 2.325 179.215 176.870 0.033 0.000 1.095 238 L CA 1.072 55.938 54.840 0.043 0.000 0.770 238 L CB -0.213 41.871 42.059 0.042 0.000 0.914 238 L HN 0.254 nan 8.230 nan 0.000 0.439 239 M N -0.564 119.056 119.600 0.034 0.000 2.099 239 M HA -0.173 4.319 4.480 0.020 0.000 0.262 239 M C 2.607 178.918 176.300 0.018 0.000 1.067 239 M CA 2.112 57.427 55.300 0.025 0.000 1.124 239 M CB -0.449 32.168 32.600 0.029 0.000 1.353 239 M HN 0.334 nan 8.290 nan 0.000 0.410 240 S N 0.109 115.822 115.700 0.022 0.000 2.402 240 S HA -0.055 4.427 4.470 0.020 0.000 0.229 240 S C 1.794 176.403 174.600 0.015 0.000 1.021 240 S CA 0.706 58.915 58.200 0.016 0.000 0.974 240 S CB -0.334 62.877 63.200 0.019 0.000 0.800 240 S HN 0.359 nan 8.310 nan 0.000 0.484 241 R N 1.162 121.674 120.500 0.020 0.000 2.310 241 R HA 0.347 4.699 4.340 0.020 0.000 0.202 241 R C 0.646 176.954 176.300 0.013 0.000 0.933 241 R CA 0.222 56.334 56.100 0.021 0.000 1.054 241 R CB -0.673 29.646 30.300 0.032 0.000 0.985 241 R HN 0.439 nan 8.270 nan 0.000 0.489 242 S N 0.515 116.218 115.700 0.004 0.000 2.602 242 S HA 0.206 4.688 4.470 0.020 0.000 0.240 242 S C 1.448 176.035 174.600 -0.023 0.000 0.992 242 S CA -0.386 57.806 58.200 -0.013 0.000 0.971 242 S CB 0.251 63.445 63.200 -0.010 0.000 0.855 242 S HN 0.048 nan 8.310 nan 0.000 0.481 243 I N 2.031 122.592 120.570 -0.014 0.000 2.394 243 I HA -0.098 4.084 4.170 0.020 0.000 0.251 243 I C 1.358 177.460 176.117 -0.024 0.000 1.136 243 I CA 1.456 62.747 61.300 -0.015 0.000 1.425 243 I CB -0.622 37.373 38.000 -0.007 0.000 1.079 243 I HN 0.244 nan 8.210 nan 0.000 0.425 244 D N -0.089 120.293 120.400 -0.030 0.000 2.431 244 D HA 0.061 4.713 4.640 0.020 0.000 0.227 244 D C 0.247 176.499 176.300 -0.081 0.000 1.030 244 D CA 0.533 54.510 54.000 -0.038 0.000 0.897 244 D CB 0.722 41.512 40.800 -0.016 0.000 1.058 244 D HN 0.480 nan 8.370 nan 0.000 0.500 245 D N -2.351 117.976 120.400 -0.121 0.000 2.713 245 D HA 0.403 5.055 4.640 0.020 0.000 0.306 245 D C 0.087 176.240 176.300 -0.246 0.000 1.299 245 D CA -0.937 52.905 54.000 -0.264 0.000 0.823 245 D CB 0.804 41.328 40.800 -0.460 0.000 1.353 245 D HN -0.130 nan 8.370 nan 0.000 0.447 246 G N -1.143 107.447 108.800 -0.350 0.000 4.044 246 G HA2 0.163 4.135 3.960 0.020 0.000 0.297 246 G HA3 0.163 4.135 3.960 0.020 0.000 0.297 246 G C -0.140 174.718 174.900 -0.071 0.000 1.101 246 G CA -0.436 44.565 45.100 -0.164 0.000 0.884 246 G HN 0.453 nan 8.290 nan 0.000 0.538 247 Y N 0.387 120.710 120.300 0.038 0.000 2.242 247 Y HA -0.109 4.453 4.550 0.021 0.000 0.291 247 Y C 2.713 178.665 175.900 0.087 0.000 1.137 247 Y CA 1.120 59.251 58.100 0.053 0.000 1.181 247 Y CB 0.294 38.773 38.460 0.032 0.000 0.989 247 Y HN 0.296 nan 8.280 nan 0.000 0.527 248 E N 0.256 120.584 120.200 0.215 0.000 2.072 248 E HA -0.180 4.182 4.350 0.020 0.000 0.191 248 E C 2.436 179.156 176.600 0.200 0.000 0.985 248 E CA 0.838 57.347 56.400 0.182 0.000 0.801 248 E CB -0.228 29.536 29.700 0.106 0.000 0.750 248 E HN 0.465 nan 8.360 nan 0.000 0.452 249 A N 1.429 124.325 122.820 0.127 0.000 1.902 249 A HA -0.172 4.160 4.320 0.020 0.000 0.217 249 A C 2.196 179.839 177.584 0.099 0.000 1.181 249 A CA 1.271 53.363 52.037 0.091 0.000 0.623 249 A CB -0.464 18.564 19.000 0.046 0.000 0.818 249 A HN 0.127 nan 8.150 nan 0.000 0.443 250 M N -2.000 117.675 119.600 0.125 0.000 2.108 250 M HA -0.114 4.378 4.480 0.020 0.000 0.261 250 M C 2.108 178.484 176.300 0.126 0.000 1.066 250 M CA 1.842 57.214 55.300 0.120 0.000 1.107 250 M CB -0.423 32.280 32.600 0.171 0.000 1.356 250 M HN 0.591 nan 8.290 nan 0.000 0.406 251 F N 0.865 120.849 119.950 0.056 0.000 2.026 251 F HA -0.214 4.325 4.527 0.020 0.000 0.296 251 F C 2.087 177.899 175.800 0.021 0.000 1.133 251 F CA 1.815 59.836 58.000 0.036 0.000 1.188 251 F CB -0.763 38.258 39.000 0.034 0.000 0.968 251 F HN -0.190 nan 8.300 nan 0.000 0.476 252 V N 0.747 120.642 119.914 -0.032 0.000 2.317 252 V HA -0.360 3.772 4.120 0.020 0.000 0.251 252 V C 2.496 178.483 176.094 -0.178 0.000 1.065 252 V CA 2.275 64.491 62.300 -0.140 0.000 1.049 252 V CB -0.871 30.978 31.823 0.042 0.000 0.651 252 V HN 0.470 nan 8.190 nan 0.000 0.450 253 Q N -0.643 119.098 119.800 -0.099 0.000 2.137 253 Q HA -0.153 4.199 4.340 0.020 0.000 0.198 253 Q C 2.038 177.972 176.000 -0.109 0.000 0.960 253 Q CA 1.575 57.328 55.803 -0.082 0.000 0.847 253 Q CB -0.329 28.389 28.738 -0.033 0.000 0.915 253 Q HN 0.686 nan 8.270 nan 0.000 0.448 254 D N 0.189 120.512 120.400 -0.128 0.000 2.078 254 D HA -0.146 4.506 4.640 0.020 0.000 0.193 254 D C 1.903 178.099 176.300 -0.172 0.000 0.990 254 D CA 1.714 55.643 54.000 -0.119 0.000 0.827 254 D CB -0.238 40.512 40.800 -0.084 0.000 0.975 254 D HN 0.214 nan 8.370 nan 0.000 0.451 255 V N -0.987 118.737 119.914 -0.317 0.000 2.982 255 V HA -0.098 4.034 4.120 0.020 0.000 0.265 255 V C 1.560 177.531 176.094 -0.205 0.000 1.122 255 V CA 1.229 63.345 62.300 -0.307 0.000 1.143 255 V CB -0.426 31.067 31.823 -0.550 0.000 0.726 255 V HN 0.059 nan 8.190 nan 0.000 0.507 256 L N 0.459 121.575 121.223 -0.179 0.000 2.609 256 L HA 0.595 4.947 4.340 0.020 0.000 0.230 256 L C 1.744 178.563 176.870 -0.085 0.000 1.087 256 L CA 0.655 55.423 54.840 -0.120 0.000 0.874 256 L CB -0.409 41.582 42.059 -0.114 0.000 1.114 256 L HN 0.344 nan 8.230 nan 0.000 0.488 257 A N 0.915 123.686 122.820 -0.082 0.000 2.475 257 A HA 0.033 4.365 4.320 0.020 0.000 0.293 257 A C 0.586 178.142 177.584 -0.047 0.000 1.252 257 A CA -0.185 51.818 52.037 -0.056 0.000 0.920 257 A CB -0.813 18.157 19.000 -0.049 0.000 1.125 257 A HN 0.324 nan 8.150 nan 0.000 0.528 258 E N 3.302 123.478 120.200 -0.040 0.000 2.672 258 E HA -0.024 4.339 4.350 0.020 0.000 0.234 258 E C -0.624 175.961 176.600 -0.025 0.000 1.162 258 E CA 0.428 56.809 56.400 -0.031 0.000 0.952 258 E CB -0.192 29.493 29.700 -0.025 0.000 0.987 258 E HN 0.578 nan 8.360 nan 0.000 0.507 259 E N 1.714 121.898 120.200 -0.025 0.000 5.797 259 E HA -0.118 4.244 4.350 0.020 0.000 0.179 259 E C -1.399 175.190 176.600 -0.019 0.000 1.242 259 E CA 0.908 57.296 56.400 -0.019 0.000 1.321 259 E CB -1.554 28.137 29.700 -0.014 0.000 0.988 259 E HN 0.617 nan 8.360 nan 0.000 0.340 260 S N -0.696 114.992 115.700 -0.021 0.000 2.720 260 S HA 0.594 5.076 4.470 0.020 0.000 0.287 260 S C 1.235 175.828 174.600 -0.013 0.000 1.168 260 S CA -0.076 58.113 58.200 -0.018 0.000 0.832 260 S CB 1.727 64.910 63.200 -0.028 0.000 1.166 260 S HN 0.069 nan 8.310 nan 0.000 0.493 261 T N 1.674 116.224 114.554 -0.007 0.000 2.570 261 T HA -0.090 4.272 4.350 0.020 0.000 0.266 261 T C 0.555 175.255 174.700 -0.001 0.000 1.071 261 T CA 1.541 63.640 62.100 -0.001 0.000 1.172 261 T CB -0.457 68.414 68.868 0.006 0.000 0.864 261 T HN 0.530 nan 8.240 nan 0.000 0.421 262 R N 1.361 121.860 120.500 -0.001 0.000 2.562 262 R HA 0.574 4.926 4.340 0.020 0.000 0.298 262 R C -0.285 176.001 176.300 -0.025 0.000 0.961 262 R CA -0.790 55.310 56.100 0.001 0.000 0.881 262 R CB 1.699 32.013 30.300 0.024 0.000 1.159 262 R HN 0.362 nan 8.270 nan 0.000 0.450 263 R N 2.580 123.065 120.500 -0.025 0.000 2.837 263 R HA 0.432 4.784 4.340 0.020 0.000 0.271 263 R C -0.854 175.420 176.300 -0.042 0.000 0.993 263 R CA -0.968 55.101 56.100 -0.051 0.000 0.931 263 R CB 1.592 31.866 30.300 -0.044 0.000 1.206 263 R HN 0.497 nan 8.270 nan 0.000 0.474 264 M N 2.407 121.967 119.600 -0.066 0.000 2.216 264 M HA 0.337 4.829 4.480 0.020 0.000 0.356 264 M C -0.797 175.485 176.300 -0.030 0.000 1.205 264 M CA -0.514 54.760 55.300 -0.044 0.000 1.122 264 M CB 1.109 33.669 32.600 -0.067 0.000 1.571 264 M HN 0.619 nan 8.290 nan 0.000 0.464 265 V N 2.280 122.185 119.914 -0.014 0.000 3.188 265 V HA 0.747 4.879 4.120 0.020 0.000 0.305 265 V C -1.567 174.520 176.094 -0.011 0.000 1.232 265 V CA -0.923 61.369 62.300 -0.014 0.000 1.043 265 V CB 2.059 33.876 31.823 -0.010 0.000 1.068 265 V HN 0.941 nan 8.190 nan 0.000 0.439 266 E N 1.634 121.825 120.200 -0.015 0.000 2.234 266 E HA 0.771 5.133 4.350 0.020 0.000 0.266 266 E C -1.007 175.580 176.600 -0.022 0.000 0.877 266 E CA -1.071 55.318 56.400 -0.018 0.000 0.758 266 E CB 2.437 32.127 29.700 -0.016 0.000 1.170 266 E HN 1.321 nan 8.360 nan 0.000 0.415 267 V N -0.285 119.610 119.914 -0.032 0.000 2.483 267 V HA 0.616 4.748 4.120 0.020 0.000 0.297 267 V C -2.662 173.402 176.094 -0.051 0.000 1.027 267 V CA -2.510 59.768 62.300 -0.036 0.000 0.855 267 V CB 1.297 33.098 31.823 -0.036 0.000 0.995 267 V HN 0.671 nan 8.190 nan 0.000 0.424 268 P HA 0.452 nan 4.420 nan 0.000 0.278 268 P C -0.411 176.856 177.300 -0.054 0.000 1.238 268 P CA -0.317 62.759 63.100 -0.040 0.000 0.794 268 P CB 1.651 33.337 31.700 -0.023 0.000 0.955 269 I N 4.620 125.155 120.570 -0.059 0.000 2.269 269 I HA 0.166 4.348 4.170 0.020 0.000 0.293 269 I C -1.574 174.524 176.117 -0.032 0.000 1.106 269 I CA -2.384 58.877 61.300 -0.065 0.000 1.248 269 I CB 0.863 38.819 38.000 -0.074 0.000 1.444 269 I HN 0.168 nan 8.210 nan 0.000 0.497 270 P HA 0.044 nan 4.420 nan 0.000 0.269 270 P C -0.052 177.241 177.300 -0.012 0.000 1.217 270 P CA -0.069 63.020 63.100 -0.018 0.000 0.783 270 P CB 0.432 32.121 31.700 -0.018 0.000 0.898 271 E N 0.167 120.363 120.200 -0.007 0.000 2.414 271 E HA 0.341 4.703 4.350 0.020 0.000 0.263 271 E C 1.341 177.937 176.600 -0.007 0.000 1.000 271 E CA 0.083 56.480 56.400 -0.004 0.000 0.914 271 E CB -1.241 28.458 29.700 -0.002 0.000 0.948 271 E HN 0.878 nan 8.360 nan 0.000 0.444 272 G N 1.616 110.413 108.800 -0.006 0.000 2.176 272 G HA2 -0.202 3.770 3.960 0.020 0.000 0.252 272 G HA3 -0.202 3.770 3.960 0.020 0.000 0.252 272 G C 0.681 175.572 174.900 -0.015 0.000 1.024 272 G CA 0.981 46.076 45.100 -0.008 0.000 0.755 272 G HN 1.624 nan 8.290 nan 0.000 0.507 273 S N -0.883 114.806 115.700 -0.019 0.000 2.584 273 S HA 0.338 4.820 4.470 0.020 0.000 0.270 273 S C 1.769 176.341 174.600 -0.045 0.000 1.346 273 S CA 0.737 58.916 58.200 -0.035 0.000 1.018 273 S CB 1.024 64.199 63.200 -0.043 0.000 0.899 273 S HN 0.501 nan 8.310 nan 0.000 0.542 274 K N 1.789 122.145 120.400 -0.074 0.000 2.147 274 K HA 0.003 4.335 4.320 0.020 0.000 0.205 274 K C 1.165 177.694 176.600 -0.119 0.000 1.049 274 K CA 1.121 57.348 56.287 -0.100 0.000 0.936 274 K CB -0.099 32.314 32.500 -0.144 0.000 0.722 274 K HN 0.577 nan 8.250 nan 0.000 0.446 275 L N 1.089 122.238 121.223 -0.122 0.000 2.607 275 L HA 0.109 4.461 4.340 0.020 0.000 0.228 275 L C 0.252 177.161 176.870 0.066 0.000 1.123 275 L CA 0.382 55.197 54.840 -0.042 0.000 0.890 275 L CB -0.249 41.790 42.059 -0.034 0.000 1.103 275 L HN 0.263 nan 8.230 nan 0.000 0.468 276 E N 0.624 120.840 120.200 0.026 0.000 2.463 276 E HA 0.193 4.555 4.350 0.020 0.000 0.248 276 E C 1.192 177.813 176.600 0.035 0.000 1.106 276 E CA 0.877 57.304 56.400 0.045 0.000 0.946 276 E CB 0.069 29.778 29.700 0.015 0.000 0.971 276 E HN 0.434 nan 8.360 nan 0.000 0.478 277 G N 2.821 111.649 108.800 0.045 0.000 2.213 277 G HA2 -0.252 3.720 3.960 0.020 0.000 0.226 277 G HA3 -0.252 3.720 3.960 0.020 0.000 0.226 277 G C 0.170 175.065 174.900 -0.009 0.000 0.992 277 G CA -0.035 45.067 45.100 0.004 0.000 0.632 277 G HN 0.536 nan 8.290 nan 0.000 0.511 278 V N 1.360 121.288 119.914 0.024 0.000 2.834 278 V HA 0.663 4.795 4.120 0.020 0.000 0.301 278 V C 1.172 177.213 176.094 -0.087 0.000 1.066 278 V CA 0.358 62.661 62.300 0.004 0.000 1.052 278 V CB 1.631 33.486 31.823 0.054 0.000 1.021 278 V HN 0.557 nan 8.190 nan 0.000 0.480 279 S N 1.474 117.107 115.700 -0.112 0.000 2.610 279 S HA 0.233 4.715 4.470 0.020 0.000 0.273 279 S C 1.177 175.626 174.600 -0.251 0.000 1.274 279 S CA -0.185 57.892 58.200 -0.206 0.000 1.023 279 S CB 1.576 64.710 63.200 -0.109 0.000 0.962 279 S HN 0.907 nan 8.310 nan 0.000 0.523 280 V N 3.647 123.331 119.914 -0.382 0.000 2.392 280 V HA -0.079 4.053 4.120 0.020 0.000 0.249 280 V C 2.076 178.167 176.094 -0.004 0.000 1.059 280 V CA 1.953 64.108 62.300 -0.241 0.000 1.051 280 V CB -1.235 30.489 31.823 -0.164 0.000 0.658 280 V HN 0.758 nan 8.190 nan 0.000 0.455 281 L N 1.315 122.527 121.223 -0.017 0.000 2.005 281 L HA -0.094 4.258 4.340 0.020 0.000 0.207 281 L C 2.349 179.249 176.870 0.049 0.000 1.072 281 L CA 2.396 57.251 54.840 0.024 0.000 0.744 281 L CB -1.190 40.874 42.059 0.008 0.000 0.895 281 L HN 0.328 nan 8.230 nan 0.000 0.433 282 D N -0.429 119.990 120.400 0.032 0.000 2.221 282 D HA -0.164 4.488 4.640 0.020 0.000 0.204 282 D C 2.022 178.395 176.300 0.121 0.000 0.982 282 D CA 1.342 55.376 54.000 0.057 0.000 0.857 282 D CB 0.156 40.975 40.800 0.030 0.000 0.934 282 D HN 0.531 nan 8.370 nan 0.000 0.475 283 A N 0.790 123.705 122.820 0.158 0.000 1.872 283 A HA -0.141 4.191 4.320 0.020 0.000 0.214 283 A C 0.999 178.779 177.584 0.327 0.000 1.187 283 A CA 1.140 53.359 52.037 0.304 0.000 0.614 283 A CB -0.236 19.025 19.000 0.434 0.000 0.826 283 A HN 0.177 nan 8.150 nan 0.000 0.442 284 D N -1.421 119.113 120.400 0.223 0.000 2.686 284 D HA -0.175 4.477 4.640 0.020 0.000 0.235 284 D C 0.553 176.956 176.300 0.171 0.000 1.160 284 D CA 0.781 54.881 54.000 0.165 0.000 0.645 284 D CB -1.455 39.409 40.800 0.106 0.000 1.039 284 D HN 0.514 nan 8.370 nan 0.000 0.423 285 I N -0.555 120.169 120.570 0.257 0.000 2.248 285 I HA -0.329 3.853 4.170 0.020 0.000 0.248 285 I C 2.187 178.382 176.117 0.131 0.000 1.107 285 I CA 1.475 62.913 61.300 0.230 0.000 1.373 285 I CB -0.348 37.821 38.000 0.282 0.000 1.055 285 I HN 0.389 nan 8.210 nan 0.000 0.418 286 H N 1.158 120.258 119.070 0.051 0.000 2.321 286 H HA -0.173 4.395 4.556 0.020 0.000 0.300 286 H C 1.836 177.156 175.328 -0.013 0.000 1.087 286 H CA 1.868 57.927 56.048 0.019 0.000 1.319 286 H CB -0.129 29.649 29.762 0.027 0.000 1.379 286 H HN 0.239 nan 8.280 nan 0.000 0.501 287 D N -0.559 119.797 120.400 -0.073 0.000 2.183 287 D HA -0.095 4.557 4.640 0.020 0.000 0.203 287 D C 2.285 178.488 176.300 -0.162 0.000 0.969 287 D CA 0.985 54.895 54.000 -0.150 0.000 0.842 287 D CB 0.120 40.888 40.800 -0.054 0.000 0.957 287 D HN 0.273 nan 8.370 nan 0.000 0.484 288 V N 0.979 120.793 119.914 -0.168 0.000 2.407 288 V HA -0.142 3.990 4.120 0.020 0.000 0.245 288 V C 2.549 178.474 176.094 -0.282 0.000 1.041 288 V CA 2.134 64.263 62.300 -0.285 0.000 1.040 288 V CB -0.304 31.188 31.823 -0.551 0.000 0.671 288 V HN 0.346 nan 8.190 nan 0.000 0.455 289 T N -4.367 110.059 114.554 -0.213 0.000 2.969 289 T HA 0.383 4.745 4.350 0.020 0.000 0.250 289 T C 1.586 176.221 174.700 -0.108 0.000 1.021 289 T CA 1.121 63.137 62.100 -0.140 0.000 1.003 289 T CB 1.057 69.885 68.868 -0.068 0.000 1.040 289 T HN 0.876 nan 8.240 nan 0.000 0.492 290 G N 0.978 109.678 108.800 -0.166 0.000 2.195 290 G HA2 -0.221 3.751 3.960 0.020 0.000 0.246 290 G HA3 -0.221 3.751 3.960 0.020 0.000 0.246 290 G C 0.071 174.977 174.900 0.009 0.000 0.984 290 G CA -0.038 44.932 45.100 -0.216 0.000 0.633 290 G HN 0.722 nan 8.290 nan 0.000 0.525 291 V N 2.413 122.398 119.914 0.118 0.000 2.530 291 V HA 0.412 4.544 4.120 0.020 0.000 0.282 291 V C 1.176 177.474 176.094 0.341 0.000 1.048 291 V CA -0.326 62.087 62.300 0.189 0.000 0.997 291 V CB 1.412 33.297 31.823 0.102 0.000 0.987 291 V HN 0.316 nan 8.190 nan 0.000 0.477 292 I N 5.693 126.375 120.570 0.187 0.000 2.441 292 I HA 0.203 4.385 4.170 0.020 0.000 0.287 292 I C -0.173 175.947 176.117 0.006 0.000 1.049 292 I CA -0.250 61.023 61.300 -0.045 0.000 1.381 292 I CB 0.908 38.853 38.000 -0.091 0.000 1.409 292 I HN 0.347 nan 8.210 nan 0.000 0.523 293 I N 7.568 128.130 120.570 -0.013 0.000 2.297 293 I HA 0.113 4.295 4.170 0.020 0.000 0.291 293 I C 1.142 177.257 176.117 -0.003 0.000 1.033 293 I CA -0.007 61.307 61.300 0.022 0.000 1.253 293 I CB 0.936 38.977 38.000 0.069 0.000 1.396 293 I HN 0.598 nan 8.210 nan 0.000 0.476 294 I N 2.541 123.117 120.570 0.009 0.000 3.427 294 I HA 0.482 4.664 4.170 0.020 0.000 0.288 294 I C 0.787 176.901 176.117 -0.005 0.000 1.249 294 I CA 0.156 61.459 61.300 0.005 0.000 1.421 294 I CB 0.327 38.353 38.000 0.044 0.000 1.086 294 I HN 0.539 nan 8.210 nan 0.000 0.448 295 G N 0.442 109.239 108.800 -0.005 0.000 2.356 295 G HA2 0.478 4.450 3.960 0.020 0.000 0.294 295 G HA3 0.478 4.450 3.960 0.020 0.000 0.294 295 G C -1.831 173.055 174.900 -0.022 0.000 1.423 295 G CA -0.444 44.641 45.100 -0.025 0.000 0.806 295 G HN -0.117 nan 8.290 nan 0.000 0.527 296 V N 0.097 119.981 119.914 -0.050 0.000 2.531 296 V HA 0.764 4.896 4.120 0.020 0.000 0.301 296 V C 0.688 176.781 176.094 -0.000 0.000 1.034 296 V CA -0.053 62.237 62.300 -0.017 0.000 0.865 296 V CB 1.693 33.504 31.823 -0.021 0.000 0.995 296 V HN 1.332 nan 8.190 nan 0.000 0.424 297 G N 3.622 112.437 108.800 0.024 0.000 2.322 297 G HA2 0.658 4.630 3.960 0.020 0.000 0.309 297 G HA3 0.658 4.630 3.960 0.020 0.000 0.309 297 G C -0.516 174.423 174.900 0.065 0.000 1.121 297 G CA -0.509 44.611 45.100 0.033 0.000 0.886 297 G HN 0.673 nan 8.290 nan 0.000 0.447 298 R N 2.315 122.862 120.500 0.078 0.000 2.510 298 R HA 0.490 4.842 4.340 0.020 0.000 0.294 298 R C 0.350 176.690 176.300 0.067 0.000 1.056 298 R CA -0.044 56.114 56.100 0.095 0.000 0.918 298 R CB 0.999 31.398 30.300 0.165 0.000 1.187 298 R HN 1.264 nan 8.270 nan 0.000 0.437 299 G N 2.646 111.475 108.800 0.048 0.000 2.363 299 G HA2 -0.256 3.716 3.960 0.020 0.000 0.286 299 G HA3 -0.256 3.716 3.960 0.020 0.000 0.286 299 G C 0.569 175.486 174.900 0.030 0.000 0.975 299 G CA 1.496 46.617 45.100 0.035 0.000 1.309 299 G HN 1.435 nan 8.290 nan 0.000 0.491 300 D N -1.291 119.123 120.400 0.023 0.000 2.882 300 D HA -0.155 4.497 4.640 0.020 0.000 0.229 300 D C 0.403 176.715 176.300 0.020 0.000 1.167 300 D CA 2.589 56.599 54.000 0.017 0.000 0.759 300 D CB -1.520 39.288 40.800 0.012 0.000 1.088 300 D HN 1.683 nan 8.370 nan 0.000 0.425 301 E N -1.198 119.018 120.200 0.028 0.000 2.275 301 E HA 0.621 4.983 4.350 0.020 0.000 0.270 301 E C -1.298 175.318 176.600 0.027 0.000 0.882 301 E CA -0.967 55.451 56.400 0.029 0.000 0.758 301 E CB 1.674 31.398 29.700 0.039 0.000 1.195 301 E HN 0.397 nan 8.360 nan 0.000 0.419 302 L N 5.781 127.012 121.223 0.015 0.000 2.287 302 L HA 0.425 4.777 4.340 0.020 0.000 0.287 302 L C -1.343 175.518 176.870 -0.014 0.000 1.022 302 L CA -0.574 54.267 54.840 0.002 0.000 0.814 302 L CB 1.148 43.208 42.059 0.001 0.000 1.217 302 L HN 0.532 nan 8.230 nan 0.000 0.420 303 I N 7.038 127.579 120.570 -0.047 0.000 2.306 303 I HA 0.302 4.484 4.170 0.020 0.000 0.288 303 I C 0.113 176.164 176.117 -0.111 0.000 1.036 303 I CA -0.300 60.941 61.300 -0.098 0.000 1.221 303 I CB 0.802 38.671 38.000 -0.219 0.000 1.385 303 I HN 0.527 nan 8.210 nan 0.000 0.472 304 I N 5.237 125.764 120.570 -0.071 0.000 2.365 304 I HA 0.144 4.326 4.170 0.020 0.000 0.291 304 I C 0.389 176.465 176.117 -0.068 0.000 1.004 304 I CA -0.314 60.951 61.300 -0.059 0.000 1.311 304 I CB 0.480 38.460 38.000 -0.034 0.000 1.401 304 I HN 0.561 nan 8.210 nan 0.000 0.491 305 D N 4.589 124.951 120.400 -0.064 0.000 2.812 305 D HA -0.120 4.532 4.640 0.020 0.000 0.237 305 D C -2.311 173.944 176.300 -0.075 0.000 1.162 305 D CA -0.006 53.960 54.000 -0.057 0.000 0.740 305 D CB -0.351 40.422 40.800 -0.045 0.000 1.000 305 D HN 0.211 nan 8.370 nan 0.000 0.416 306 P HA 0.181 nan 4.420 nan 0.000 0.267 306 P C -2.365 174.901 177.300 -0.058 0.000 1.200 306 P CA -0.791 62.196 63.100 -0.189 0.000 0.772 306 P CB 0.349 31.751 31.700 -0.496 0.000 0.855 307 P HA 0.043 nan 4.420 nan 0.000 0.267 307 P C 1.159 178.480 177.300 0.034 0.000 1.200 307 P CA 0.114 63.234 63.100 0.033 0.000 0.772 307 P CB 0.364 32.100 31.700 0.060 0.000 0.855 308 R N 2.776 123.284 120.500 0.013 0.000 2.316 308 R HA -0.157 4.195 4.340 0.020 0.000 0.232 308 R C 0.968 177.262 176.300 -0.011 0.000 1.137 308 R CA 2.185 58.286 56.100 0.001 0.000 1.012 308 R CB -1.543 28.759 30.300 0.003 0.000 0.859 308 R HN 0.773 nan 8.270 nan 0.000 0.474 309 D N -2.702 117.699 120.400 0.003 0.000 2.368 309 D HA -0.006 4.646 4.640 0.020 0.000 0.218 309 D C -0.270 176.011 176.300 -0.030 0.000 1.112 309 D CA -0.557 53.431 54.000 -0.020 0.000 0.834 309 D CB -0.521 40.270 40.800 -0.015 0.000 0.953 309 D HN 0.528 nan 8.370 nan 0.000 0.505 310 Y N 1.849 122.061 120.300 -0.148 0.000 2.402 310 Y HA 0.241 4.803 4.550 0.020 0.000 0.333 310 Y C -0.169 175.542 175.900 -0.315 0.000 1.076 310 Y CA -0.171 57.823 58.100 -0.177 0.000 1.299 310 Y CB 0.930 39.299 38.460 -0.152 0.000 1.197 310 Y HN -0.241 nan 8.280 nan 0.000 0.517 311 S N 7.142 122.535 115.700 -0.512 0.000 2.429 311 S HA 0.375 4.857 4.470 0.020 0.000 0.302 311 S C -0.719 173.707 174.600 -0.291 0.000 1.115 311 S CA -0.651 57.317 58.200 -0.386 0.000 1.095 311 S CB 0.090 63.145 63.200 -0.242 0.000 0.987 311 S HN 0.583 nan 8.310 nan 0.000 0.474 312 F N 2.315 122.270 119.950 0.008 0.000 2.563 312 F HA 0.411 4.950 4.527 0.020 0.000 0.363 312 F C 1.326 177.118 175.800 -0.014 0.000 1.123 312 F CA -0.220 57.810 58.000 0.050 0.000 1.307 312 F CB 0.426 39.462 39.000 0.060 0.000 1.115 312 F HN 0.570 nan 8.300 nan 0.000 0.592 313 R N 1.883 122.514 120.500 0.217 0.000 2.795 313 R HA 0.780 5.132 4.340 0.020 0.000 0.275 313 R C -0.658 175.687 176.300 0.075 0.000 0.981 313 R CA -0.599 55.558 56.100 0.094 0.000 0.917 313 R CB 0.663 30.988 30.300 0.042 0.000 1.202 313 R HN 1.007 nan 8.270 nan 0.000 0.469 314 A N -0.139 122.705 122.820 0.040 0.000 2.555 314 A HA 0.462 4.794 4.320 0.020 0.000 0.233 314 A C 1.818 179.417 177.584 0.025 0.000 1.060 314 A CA 1.420 53.470 52.037 0.022 0.000 0.759 314 A CB -0.554 18.452 19.000 0.011 0.000 0.995 314 A HN 2.703 nan 8.150 nan 0.000 0.506 315 G N 1.086 109.895 108.800 0.014 0.000 2.320 315 G HA2 -0.239 3.733 3.960 0.020 0.000 0.242 315 G HA3 -0.239 3.733 3.960 0.020 0.000 0.242 315 G C 0.167 175.082 174.900 0.026 0.000 1.033 315 G CA 0.555 45.665 45.100 0.017 0.000 0.620 315 G HN 0.925 nan 8.290 nan 0.000 0.517 316 D N 1.081 121.508 120.400 0.045 0.000 2.449 316 D HA 0.383 5.035 4.640 0.020 0.000 0.236 316 D C 0.740 177.048 176.300 0.013 0.000 1.149 316 D CA 0.282 54.323 54.000 0.069 0.000 0.878 316 D CB 0.474 41.360 40.800 0.143 0.000 1.198 316 D HN 0.182 nan 8.370 nan 0.000 0.446 317 I N 3.525 124.105 120.570 0.016 0.000 2.362 317 I HA 0.230 4.412 4.170 0.020 0.000 0.289 317 I C -0.003 176.094 176.117 -0.032 0.000 0.994 317 I CA -0.607 60.684 61.300 -0.015 0.000 1.158 317 I CB 1.170 39.169 38.000 -0.003 0.000 1.315 317 I HN 0.143 nan 8.210 nan 0.000 0.451 318 I N 7.066 127.593 120.570 -0.072 0.000 2.331 318 I HA 0.282 4.464 4.170 0.020 0.000 0.292 318 I C -0.175 175.918 176.117 -0.040 0.000 0.998 318 I CA -0.740 60.510 61.300 -0.084 0.000 1.267 318 I CB 1.476 39.380 38.000 -0.160 0.000 1.386 318 I HN 0.234 nan 8.210 nan 0.000 0.476 319 L N 6.305 127.517 121.223 -0.019 0.000 2.272 319 L HA 0.730 5.082 4.340 0.020 0.000 0.289 319 L C 0.531 177.407 176.870 0.009 0.000 1.032 319 L CA 0.149 54.987 54.840 -0.003 0.000 0.810 319 L CB 1.525 43.587 42.059 0.005 0.000 1.205 319 L HN 0.717 nan 8.230 nan 0.000 0.422 320 G N 3.335 112.143 108.800 0.015 0.000 2.694 320 G HA2 0.802 4.774 3.960 0.020 0.000 0.290 320 G HA3 0.802 4.774 3.960 0.020 0.000 0.290 320 G C -1.423 173.499 174.900 0.037 0.000 1.386 320 G CA -0.479 44.640 45.100 0.031 0.000 0.872 320 G HN 0.354 nan 8.290 nan 0.000 0.475 321 I N 0.450 121.053 120.570 0.056 0.000 2.466 321 I HA 0.724 4.906 4.170 0.020 0.000 0.289 321 I C 0.383 176.539 176.117 0.065 0.000 1.026 321 I CA -0.439 60.895 61.300 0.058 0.000 1.078 321 I CB 2.160 40.221 38.000 0.102 0.000 1.249 321 I HN 0.875 nan 8.210 nan 0.000 0.429 322 G N 4.531 113.357 108.800 0.044 0.000 2.451 322 G HA2 0.382 4.354 3.960 0.020 0.000 0.292 322 G HA3 0.382 4.354 3.960 0.020 0.000 0.292 322 G C -1.710 173.203 174.900 0.023 0.000 1.427 322 G CA -0.893 44.234 45.100 0.045 0.000 0.792 322 G HN 0.412 nan 8.290 nan 0.000 0.498 323 K N 0.609 121.020 120.400 0.019 0.000 2.138 323 K HA 0.375 4.707 4.320 0.020 0.000 0.251 323 K C -1.616 174.987 176.600 0.004 0.000 1.015 323 K CA -1.404 54.888 56.287 0.008 0.000 0.917 323 K CB 1.267 33.770 32.500 0.005 0.000 1.021 323 K HN 0.086 nan 8.250 nan 0.000 0.485 324 P HA -0.273 nan 4.420 nan 0.000 0.215 324 P C 1.282 178.581 177.300 -0.001 0.000 1.157 324 P CA 2.038 65.137 63.100 -0.001 0.000 0.874 324 P CB 0.113 31.811 31.700 -0.003 0.000 0.790 325 E N 0.575 120.773 120.200 -0.003 0.000 2.058 325 E HA -0.289 4.073 4.350 0.020 0.000 0.194 325 E C 1.880 178.476 176.600 -0.007 0.000 0.997 325 E CA 1.858 58.254 56.400 -0.006 0.000 0.801 325 E CB -1.678 28.016 29.700 -0.009 0.000 0.746 325 E HN 0.483 nan 8.360 nan 0.000 0.450 326 E N -0.188 120.008 120.200 -0.006 0.000 2.077 326 E HA -0.122 4.240 4.350 0.020 0.000 0.193 326 E C 2.267 178.870 176.600 0.004 0.000 0.989 326 E CA 1.103 57.499 56.400 -0.007 0.000 0.800 326 E CB -0.179 29.522 29.700 0.001 0.000 0.746 326 E HN 0.479 nan 8.360 nan 0.000 0.452 327 I N 1.306 121.882 120.570 0.009 0.000 2.142 327 I HA -0.209 3.973 4.170 0.020 0.000 0.240 327 I C 2.194 178.318 176.117 0.013 0.000 1.078 327 I CA 1.356 62.663 61.300 0.012 0.000 1.343 327 I CB -1.076 36.928 38.000 0.007 0.000 1.046 327 I HN 0.028 nan 8.210 nan 0.000 0.405 328 E N 0.535 120.740 120.200 0.008 0.000 2.160 328 E HA -0.227 4.135 4.350 0.020 0.000 0.195 328 E C 2.292 178.902 176.600 0.017 0.000 0.991 328 E CA 1.011 57.417 56.400 0.010 0.000 0.810 328 E CB -0.372 29.331 29.700 0.005 0.000 0.742 328 E HN 0.293 nan 8.360 nan 0.000 0.466 329 R N -0.256 120.251 120.500 0.011 0.000 2.092 329 R HA -0.088 4.264 4.340 0.020 0.000 0.231 329 R C 2.108 178.435 176.300 0.044 0.000 1.119 329 R CA 0.834 56.940 56.100 0.010 0.000 0.970 329 R CB -0.258 30.028 30.300 -0.023 0.000 0.864 329 R HN 0.203 nan 8.270 nan 0.000 0.440 330 L N 1.220 122.472 121.223 0.048 0.000 2.056 330 L HA -0.097 4.255 4.340 0.020 0.000 0.207 330 L C 1.595 178.520 176.870 0.092 0.000 1.078 330 L CA 1.826 56.721 54.840 0.091 0.000 0.749 330 L CB -0.277 41.818 42.059 0.059 0.000 0.901 330 L HN 0.056 nan 8.230 nan 0.000 0.433 331 K N -0.393 120.037 120.400 0.050 0.000 2.063 331 K HA -0.180 4.152 4.320 0.020 0.000 0.208 331 K C 1.952 178.579 176.600 0.045 0.000 1.048 331 K CA 1.982 58.289 56.287 0.032 0.000 0.928 331 K CB -0.390 32.121 32.500 0.018 0.000 0.713 331 K HN 0.542 nan 8.250 nan 0.000 0.442 332 N N -0.280 118.459 118.700 0.065 0.000 2.142 332 N HA -0.173 4.579 4.740 0.020 0.000 0.186 332 N C 1.670 177.256 175.510 0.127 0.000 1.023 332 N CA 0.614 53.709 53.050 0.075 0.000 0.852 332 N CB -0.082 38.447 38.487 0.070 0.000 0.998 332 N HN 0.141 nan 8.380 nan 0.000 0.424 333 Y N 0.954 121.252 120.300 -0.004 0.000 2.571 333 Y HA 0.092 4.654 4.550 0.020 0.000 0.294 333 Y C 1.576 177.475 175.900 -0.002 0.000 1.141 333 Y CA 0.666 58.768 58.100 0.002 0.000 1.308 333 Y CB 0.075 38.539 38.460 0.007 0.000 1.002 333 Y HN 0.059 nan 8.280 nan 0.000 0.551 334 I N -0.622 119.944 120.570 -0.006 0.000 4.139 334 I HA 0.033 4.215 4.170 0.020 0.000 0.335 334 I C 0.746 176.823 176.117 -0.067 0.000 1.327 334 I CA 0.048 61.289 61.300 -0.098 0.000 1.112 334 I CB -0.060 37.892 38.000 -0.079 0.000 1.058 334 I HN 0.102 nan 8.210 nan 0.000 0.396 335 S N 1.468 117.151 115.700 -0.029 0.000 2.560 335 S HA 0.322 4.804 4.470 0.020 0.000 0.276 335 S C 0.322 174.904 174.600 -0.029 0.000 1.350 335 S CA -0.386 57.803 58.200 -0.018 0.000 1.024 335 S CB 0.978 64.179 63.200 0.002 0.000 0.864 335 S HN 0.246 nan 8.310 nan 0.000 0.536 336 A N 2.207 125.015 122.820 -0.020 0.000 2.304 336 A HA 0.563 4.895 4.320 0.020 0.000 0.301 336 A C 0.298 177.875 177.584 -0.011 0.000 1.132 336 A CA -0.957 51.069 52.037 -0.018 0.000 0.819 336 A CB 0.060 19.052 19.000 -0.014 0.000 1.094 336 A HN 0.907 nan 8.150 nan 0.000 0.492 337 L N 3.211 124.427 121.223 -0.011 0.000 2.384 337 L HA 0.357 4.709 4.340 0.020 0.000 0.258 337 L C -0.310 176.558 176.870 -0.003 0.000 1.266 337 L CA -0.235 54.602 54.840 -0.006 0.000 1.162 337 L CB -1.036 41.020 42.059 -0.006 0.000 1.375 337 L HN 0.569 nan 8.230 nan 0.000 0.420 338 V N -0.026 119.887 119.914 -0.002 0.000 3.087 338 V HA 0.699 4.831 4.120 0.020 0.000 0.306 338 V C -1.918 174.177 176.094 0.001 0.000 1.187 338 V CA -1.357 60.943 62.300 -0.001 0.000 0.999 338 V CB 1.199 33.021 31.823 -0.002 0.000 1.049 338 V HN 0.438 nan 8.190 nan 0.000 0.431 339 P HA 0.000 nan 4.420 nan 0.000 0.216 339 P CA 0.000 63.101 63.100 0.002 0.000 0.800 339 P CB 0.000 31.701 31.700 0.002 0.000 0.726