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 2rgn_1_B DATA FIRST_RESID 149 DATA SEQUENCE SEEEQKKKAL ERSMYVLSEL VETEKMYVDD LGQIVEGYMA TMAAQGVPES DATA SEQUENCE LRGRDRIVFG NIQQIYEWHR DYFLQELQRC LKDPDWLAQL FIKHERRLHM DATA SEQUENCE YVVYCQNKPK SEHVVSEFGD SYFEELRQQL GHRLQLNDLL IKPVQRIMKY DATA SEQUENCE QLLLKDFLKY YNRAGMDTAD LEQAVEVMCF VPKRCNDMMT LGRLRGFEGK DATA SEQUENCE LTAQGKLLGQ DTFWVTEPXX XXXXXSRGRE RRVFLFEQII IFSEALGXXX DATA SEQUENCE XXXXXPGYVY KNSIKVSCLG LEGNLQGDPC RFALTSRGPE GGIQRYVLQA DATA SEQUENCE ADPAISQAWI KHVAQILESQ RDFLNALQSP IEYQRRESQT NS 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 149 S HA 0.000 nan 4.470 nan 0.000 0.327 149 S C 0.000 174.599 174.600 -0.002 0.000 1.055 149 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 149 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 150 E N 1.624 121.822 120.200 -0.003 0.000 2.629 150 E HA 0.202 4.552 4.350 -0.001 0.000 0.197 150 E C 1.359 177.956 176.600 -0.006 0.000 0.955 150 E CA 0.058 56.456 56.400 -0.004 0.000 1.191 150 E CB -0.001 29.696 29.700 -0.005 0.000 1.175 150 E HN 0.494 nan 8.360 nan 0.000 0.501 151 E N 1.503 121.699 120.200 -0.006 0.000 2.347 151 E HA -0.123 4.227 4.350 -0.001 0.000 0.196 151 E C 1.322 177.918 176.600 -0.007 0.000 1.008 151 E CA 0.594 56.989 56.400 -0.008 0.000 0.852 151 E CB 0.228 29.923 29.700 -0.008 0.000 0.783 151 E HN 0.178 nan 8.360 nan 0.000 0.505 152 E N -0.003 120.195 120.200 -0.004 0.000 2.347 152 E HA -0.146 4.203 4.350 -0.001 0.000 0.196 152 E C 1.675 178.274 176.600 -0.001 0.000 1.008 152 E CA 0.566 56.965 56.400 -0.002 0.000 0.852 152 E CB 0.161 29.860 29.700 -0.001 0.000 0.783 152 E HN 0.410 nan 8.360 nan 0.000 0.505 153 Q N -0.059 119.741 119.800 -0.001 0.000 2.376 153 Q HA 0.044 4.384 4.340 -0.001 0.000 0.206 153 Q C 1.704 177.702 176.000 -0.002 0.000 0.921 153 Q CA 0.231 56.035 55.803 0.002 0.000 0.911 153 Q CB 0.274 29.015 28.738 0.004 0.000 1.032 153 Q HN 0.070 nan 8.270 nan 0.000 0.510 154 K N 1.046 121.440 120.400 -0.010 0.000 2.211 154 K HA -0.076 4.244 4.320 -0.001 0.000 0.203 154 K C 1.651 178.238 176.600 -0.023 0.000 1.050 154 K CA 0.888 57.162 56.287 -0.021 0.000 0.945 154 K CB 0.209 32.693 32.500 -0.027 0.000 0.732 154 K HN 0.072 nan 8.250 nan 0.000 0.451 155 K N 0.327 120.719 120.400 -0.013 0.000 2.314 155 K HA -0.055 4.264 4.320 -0.001 0.000 0.198 155 K C 1.796 178.394 176.600 -0.003 0.000 1.045 155 K CA 0.465 56.747 56.287 -0.008 0.000 0.988 155 K CB 0.176 32.674 32.500 -0.004 0.000 0.783 155 K HN -0.010 nan 8.250 nan 0.000 0.484 156 K N 1.285 121.684 120.400 -0.002 0.000 2.365 156 K HA -0.034 4.286 4.320 -0.001 0.000 0.199 156 K C 1.890 178.488 176.600 -0.003 0.000 1.045 156 K CA 0.703 56.990 56.287 -0.001 0.000 0.962 156 K CB 0.059 32.561 32.500 0.002 0.000 0.759 156 K HN 0.095 nan 8.250 nan 0.000 0.469 157 A N 1.153 123.975 122.820 0.004 0.000 1.898 157 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 157 A C 1.950 179.539 177.584 0.010 0.000 1.181 157 A CA 1.070 53.117 52.037 0.016 0.000 0.620 157 A CB -0.478 18.510 19.000 -0.019 0.000 0.819 157 A HN 0.263 nan 8.150 nan 0.000 0.442 158 L N -0.718 120.510 121.223 0.008 0.000 1.932 158 L HA -0.236 4.104 4.340 -0.001 0.000 0.217 158 L C 2.680 179.569 176.870 0.032 0.000 1.077 158 L CA 1.959 56.825 54.840 0.045 0.000 0.765 158 L CB -0.850 41.235 42.059 0.043 0.000 0.888 158 L HN 0.454 nan 8.230 nan 0.000 0.433 159 E N -0.231 119.980 120.200 0.018 0.000 2.086 159 E HA -0.285 4.065 4.350 -0.001 0.000 0.205 159 E C 2.328 178.958 176.600 0.050 0.000 1.027 159 E CA 1.445 57.859 56.400 0.023 0.000 0.830 159 E CB -0.165 29.559 29.700 0.040 0.000 0.751 159 E HN 0.324 nan 8.360 nan 0.000 0.456 160 R N 0.310 120.791 120.500 -0.031 0.000 2.127 160 R HA -0.113 4.227 4.340 -0.001 0.000 0.238 160 R C 2.659 178.840 176.300 -0.198 0.000 1.134 160 R CA 1.559 57.535 56.100 -0.206 0.000 0.975 160 R CB -0.497 29.488 30.300 -0.525 0.000 0.865 160 R HN 0.256 nan 8.270 nan 0.000 0.447 161 S N 0.091 115.742 115.700 -0.081 0.000 2.414 161 S HA -0.045 4.424 4.470 -0.001 0.000 0.227 161 S C 2.043 176.714 174.600 0.118 0.000 1.022 161 S CA 0.546 58.716 58.200 -0.050 0.000 0.958 161 S CB -0.010 63.011 63.200 -0.299 0.000 0.797 161 S HN 0.039 nan 8.310 nan 0.000 0.493 162 M N 0.488 120.145 119.600 0.094 0.000 2.213 162 M HA 0.045 4.524 4.480 -0.001 0.000 0.263 162 M C 1.817 178.135 176.300 0.030 0.000 1.062 162 M CA 1.210 56.556 55.300 0.078 0.000 1.105 162 M CB -1.548 31.036 32.600 -0.026 0.000 1.385 162 M HN 0.399 nan 8.290 nan 0.000 0.417 163 Y N -0.075 120.242 120.300 0.027 0.000 2.242 163 Y HA -0.175 4.374 4.550 -0.001 0.000 0.291 163 Y C 2.459 178.394 175.900 0.058 0.000 1.137 163 Y CA 0.996 59.105 58.100 0.016 0.000 1.181 163 Y CB -0.212 38.225 38.460 -0.038 0.000 0.989 163 Y HN -0.048 nan 8.280 nan 0.000 0.527 164 V N -0.580 119.488 119.914 0.257 0.000 2.379 164 V HA -0.254 3.866 4.120 -0.001 0.000 0.245 164 V C 2.152 178.389 176.094 0.238 0.000 1.044 164 V CA 1.394 63.849 62.300 0.259 0.000 1.036 164 V CB -0.761 31.263 31.823 0.335 0.000 0.664 164 V HN 0.338 nan 8.190 nan 0.000 0.453 165 L N 0.404 121.794 121.223 0.280 0.000 2.046 165 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 165 L C 2.350 179.264 176.870 0.074 0.000 1.077 165 L CA 2.141 57.063 54.840 0.138 0.000 0.747 165 L CB -0.707 41.442 42.059 0.150 0.000 0.896 165 L HN 0.240 nan 8.230 nan 0.000 0.432 166 S N -0.846 114.899 115.700 0.073 0.000 2.481 166 S HA -0.140 4.330 4.470 -0.001 0.000 0.231 166 S C 1.779 176.417 174.600 0.063 0.000 0.996 166 S CA 0.983 59.203 58.200 0.035 0.000 0.942 166 S CB -0.227 62.962 63.200 -0.018 0.000 0.768 166 S HN 0.591 nan 8.310 nan 0.000 0.520 167 E N 0.948 121.208 120.200 0.099 0.000 2.028 167 E HA -0.121 4.228 4.350 -0.001 0.000 0.190 167 E C 2.089 178.735 176.600 0.078 0.000 0.984 167 E CA 0.793 57.249 56.400 0.094 0.000 0.800 167 E CB -0.164 29.600 29.700 0.107 0.000 0.758 167 E HN 0.317 nan 8.360 nan 0.000 0.448 168 L N 0.940 122.217 121.223 0.089 0.000 1.978 168 L HA -0.220 4.120 4.340 -0.001 0.000 0.218 168 L C 2.314 179.239 176.870 0.092 0.000 1.075 168 L CA 1.758 56.663 54.840 0.108 0.000 0.767 168 L CB -0.778 41.359 42.059 0.130 0.000 0.890 168 L HN 0.075 nan 8.230 nan 0.000 0.434 169 V N -0.183 119.759 119.914 0.048 0.000 2.332 169 V HA -0.243 3.877 4.120 -0.001 0.000 0.248 169 V C 2.554 178.665 176.094 0.028 0.000 1.055 169 V CA 2.043 64.349 62.300 0.011 0.000 1.038 169 V CB -0.786 31.024 31.823 -0.022 0.000 0.651 169 V HN 0.506 nan 8.190 nan 0.000 0.450 170 E N 0.258 120.481 120.200 0.038 0.000 2.371 170 E HA -0.082 4.267 4.350 -0.001 0.000 0.194 170 E C 2.318 178.953 176.600 0.058 0.000 1.012 170 E CA 1.431 57.856 56.400 0.042 0.000 0.860 170 E CB -0.097 29.626 29.700 0.039 0.000 0.811 170 E HN 0.845 nan 8.360 nan 0.000 0.502 171 T N -1.207 113.387 114.554 0.067 0.000 3.009 171 T HA -0.049 4.301 4.350 -0.001 0.000 0.258 171 T C 1.848 176.620 174.700 0.121 0.000 1.063 171 T CA 0.751 62.892 62.100 0.070 0.000 1.139 171 T CB -0.008 68.880 68.868 0.033 0.000 0.890 171 T HN -0.075 nan 8.240 nan 0.000 0.471 172 E N 1.755 122.044 120.200 0.148 0.000 2.209 172 E HA -0.094 4.255 4.350 -0.001 0.000 0.196 172 E C 2.072 178.802 176.600 0.217 0.000 0.993 172 E CA 1.217 57.763 56.400 0.244 0.000 0.819 172 E CB -0.206 29.619 29.700 0.207 0.000 0.745 172 E HN 0.564 nan 8.360 nan 0.000 0.477 173 K N -0.490 119.987 120.400 0.129 0.000 2.005 173 K HA -0.020 4.300 4.320 -0.001 0.000 0.206 173 K C 2.216 178.880 176.600 0.106 0.000 1.044 173 K CA 1.295 57.641 56.287 0.098 0.000 0.942 173 K CB -0.266 32.267 32.500 0.056 0.000 0.727 173 K HN 0.214 nan 8.250 nan 0.000 0.439 174 M N 0.311 119.971 119.600 0.100 0.000 2.267 174 M HA -0.207 4.272 4.480 -0.001 0.000 0.263 174 M C 2.029 178.401 176.300 0.119 0.000 1.063 174 M CA 1.535 56.886 55.300 0.085 0.000 1.090 174 M CB -0.097 32.544 32.600 0.068 0.000 1.392 174 M HN 0.168 nan 8.290 nan 0.000 0.422 175 Y N 0.189 120.496 120.300 0.012 0.000 2.220 175 Y HA -0.150 4.399 4.550 -0.001 0.000 0.291 175 Y C 1.941 177.847 175.900 0.009 0.000 1.129 175 Y CA 1.427 59.524 58.100 -0.006 0.000 1.161 175 Y CB -0.696 37.760 38.460 -0.006 0.000 0.997 175 Y HN -0.052 nan 8.280 nan 0.000 0.522 176 V N 0.767 120.685 119.914 0.007 0.000 2.255 176 V HA -0.323 3.797 4.120 -0.001 0.000 0.247 176 V C 2.300 178.405 176.094 0.018 0.000 1.051 176 V CA 2.499 64.809 62.300 0.017 0.000 1.018 176 V CB -0.631 31.280 31.823 0.147 0.000 0.641 176 V HN 0.477 nan 8.190 nan 0.000 0.445 177 D N -0.884 119.529 120.400 0.022 0.000 2.224 177 D HA -0.151 4.489 4.640 -0.001 0.000 0.205 177 D C 1.596 177.838 176.300 -0.096 0.000 0.965 177 D CA 0.949 54.945 54.000 -0.006 0.000 0.852 177 D CB 0.098 40.911 40.800 0.023 0.000 0.947 177 D HN 0.437 nan 8.370 nan 0.000 0.494 178 D N 0.047 120.381 120.400 -0.109 0.000 2.183 178 D HA -0.033 4.607 4.640 -0.001 0.000 0.203 178 D C 2.237 178.398 176.300 -0.231 0.000 0.969 178 D CA 0.282 54.199 54.000 -0.138 0.000 0.842 178 D CB -0.062 40.706 40.800 -0.053 0.000 0.957 178 D HN 0.285 nan 8.370 nan 0.000 0.484 179 L N 0.145 121.148 121.223 -0.367 0.000 2.156 179 L HA 0.023 4.363 4.340 -0.001 0.000 0.208 179 L C 2.428 178.835 176.870 -0.771 0.000 1.095 179 L CA 1.100 55.628 54.840 -0.520 0.000 0.770 179 L CB -0.457 41.251 42.059 -0.585 0.000 0.914 179 L HN 0.066 nan 8.230 nan 0.000 0.439 180 G N -0.955 107.363 108.800 -0.803 0.000 2.470 180 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.220 180 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.220 180 G C 1.498 176.255 174.900 -0.238 0.000 1.121 180 G CA 0.233 44.951 45.100 -0.637 0.000 0.766 180 G HN 0.392 nan 8.290 nan 0.000 0.553 181 Q N -0.496 119.200 119.800 -0.173 0.000 2.083 181 Q HA 0.025 4.365 4.340 -0.001 0.000 0.198 181 Q C 2.527 178.600 176.000 0.121 0.000 0.969 181 Q CA 0.591 56.380 55.803 -0.023 0.000 0.838 181 Q CB -0.066 28.540 28.738 -0.221 0.000 0.900 181 Q HN 0.368 nan 8.270 nan 0.000 0.436 182 I N -0.008 120.569 120.570 0.013 0.000 2.163 182 I HA -0.197 3.972 4.170 -0.001 0.000 0.240 182 I C 2.273 178.453 176.117 0.105 0.000 1.081 182 I CA 1.164 62.541 61.300 0.129 0.000 1.353 182 I CB -0.922 37.092 38.000 0.022 0.000 1.054 182 I HN 0.063 nan 8.210 nan 0.000 0.407 183 V N 0.763 120.622 119.914 -0.092 0.000 2.255 183 V HA -0.150 3.969 4.120 -0.001 0.000 0.243 183 V C 1.886 177.976 176.094 -0.005 0.000 1.038 183 V CA 1.498 63.761 62.300 -0.063 0.000 1.008 183 V CB -0.520 31.268 31.823 -0.058 0.000 0.645 183 V HN 0.400 nan 8.190 nan 0.000 0.449 184 E N -0.208 119.997 120.200 0.008 0.000 2.465 184 E HA 0.188 4.538 4.350 -0.001 0.000 0.195 184 E C 1.549 178.173 176.600 0.039 0.000 1.028 184 E CA 0.612 57.040 56.400 0.047 0.000 0.899 184 E CB 0.761 30.516 29.700 0.092 0.000 1.032 184 E HN 0.614 nan 8.360 nan 0.000 0.468 185 G N 0.269 109.106 108.800 0.062 0.000 2.764 185 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.218 185 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.218 185 G C 1.028 175.943 174.900 0.026 0.000 1.304 185 G CA -0.069 45.057 45.100 0.042 0.000 0.847 185 G HN 0.088 nan 8.290 nan 0.000 0.610 186 Y N 0.255 120.620 120.300 0.108 0.000 2.263 186 Y HA 0.202 4.751 4.550 -0.001 0.000 0.292 186 Y C 2.925 178.866 175.900 0.069 0.000 1.130 186 Y CA 1.183 59.387 58.100 0.173 0.000 1.179 186 Y CB 0.033 38.697 38.460 0.339 0.000 0.998 186 Y HN 0.082 nan 8.280 nan 0.000 0.532 187 M N -1.468 118.141 119.600 0.015 0.000 2.334 187 M HA -0.042 4.438 4.480 -0.001 0.000 0.266 187 M C 2.337 178.588 176.300 -0.082 0.000 1.082 187 M CA 1.092 56.245 55.300 -0.246 0.000 1.141 187 M CB 0.001 32.327 32.600 -0.458 0.000 1.380 187 M HN 0.278 nan 8.290 nan 0.000 0.440 188 A N -0.283 122.523 122.820 -0.024 0.000 1.897 188 A HA -0.107 4.213 4.320 -0.001 0.000 0.215 188 A C 2.088 179.676 177.584 0.006 0.000 1.181 188 A CA 1.999 54.032 52.037 -0.006 0.000 0.620 188 A CB -1.037 17.967 19.000 0.007 0.000 0.821 188 A HN 0.413 nan 8.150 nan 0.000 0.443 189 T N -0.266 114.295 114.554 0.012 0.000 2.821 189 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 189 T C 1.896 176.628 174.700 0.052 0.000 1.046 189 T CA 1.630 63.737 62.100 0.012 0.000 1.139 189 T CB -0.258 68.596 68.868 -0.024 0.000 0.871 189 T HN 0.487 nan 8.240 nan 0.000 0.454 190 M N 0.690 120.348 119.600 0.097 0.000 2.394 190 M HA 0.120 4.599 4.480 -0.001 0.000 0.264 190 M C 2.226 178.577 176.300 0.086 0.000 1.073 190 M CA 0.881 56.273 55.300 0.153 0.000 1.111 190 M CB -0.142 32.606 32.600 0.248 0.000 1.401 190 M HN 0.291 nan 8.290 nan 0.000 0.448 191 A N -0.026 122.818 122.820 0.040 0.000 1.930 191 A HA 0.152 4.472 4.320 -0.001 0.000 0.215 191 A C 2.189 179.786 177.584 0.021 0.000 1.176 191 A CA 1.301 53.349 52.037 0.019 0.000 0.632 191 A CB -0.734 18.265 19.000 -0.001 0.000 0.819 191 A HN 0.581 nan 8.150 nan 0.000 0.445 192 A N -0.583 122.250 122.820 0.021 0.000 1.874 192 A HA -0.095 4.225 4.320 -0.001 0.000 0.214 192 A C 2.152 179.749 177.584 0.022 0.000 1.189 192 A CA 1.418 53.465 52.037 0.016 0.000 0.615 192 A CB -0.502 18.504 19.000 0.010 0.000 0.830 192 A HN 0.579 nan 8.150 nan 0.000 0.443 193 Q N -1.100 118.720 119.800 0.033 0.000 1.990 193 Q HA 0.302 4.642 4.340 -0.001 0.000 0.200 193 Q C 0.868 176.895 176.000 0.044 0.000 0.980 193 Q CA 0.870 56.696 55.803 0.038 0.000 0.832 193 Q CB -0.084 28.685 28.738 0.052 0.000 0.897 193 Q HN 0.726 nan 8.270 nan 0.000 0.427 194 G N -0.944 107.892 108.800 0.061 0.000 2.345 194 G HA2 0.149 4.108 3.960 -0.001 0.000 0.310 194 G HA3 0.149 4.108 3.960 -0.001 0.000 0.310 194 G C -1.556 173.380 174.900 0.059 0.000 1.476 194 G CA -0.936 44.193 45.100 0.048 0.000 0.978 194 G HN 0.029 nan 8.290 nan 0.000 0.656 195 V N 1.447 121.373 119.914 0.020 0.000 2.432 195 V HA 0.521 4.640 4.120 -0.001 0.000 0.275 195 V C -1.594 174.458 176.094 -0.071 0.000 1.043 195 V CA -1.298 60.993 62.300 -0.015 0.000 0.925 195 V CB 1.076 32.886 31.823 -0.021 0.000 0.985 195 V HN 0.662 nan 8.190 nan 0.000 0.466 196 P HA 0.211 nan 4.420 nan 0.000 0.269 196 P C 0.536 177.727 177.300 -0.182 0.000 1.209 196 P CA -0.235 62.736 63.100 -0.215 0.000 0.776 196 P CB 0.824 32.242 31.700 -0.470 0.000 0.876 197 E N 0.384 120.503 120.200 -0.134 0.000 2.208 197 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 197 E C 1.712 178.218 176.600 -0.157 0.000 0.988 197 E CA 1.409 57.740 56.400 -0.115 0.000 0.828 197 E CB -0.159 29.497 29.700 -0.073 0.000 0.763 197 E HN 0.508 nan 8.360 nan 0.000 0.478 198 S N 0.243 115.829 115.700 -0.191 0.000 2.406 198 S HA -0.062 4.408 4.470 -0.001 0.000 0.228 198 S C 1.520 175.833 174.600 -0.479 0.000 1.020 198 S CA 0.640 58.679 58.200 -0.267 0.000 0.965 198 S CB 0.058 63.160 63.200 -0.163 0.000 0.798 198 S HN 0.073 nan 8.310 nan 0.000 0.488 199 L N 0.780 121.768 121.223 -0.392 0.000 2.769 199 L HA 0.444 4.784 4.340 -0.001 0.000 0.240 199 L C 2.222 178.950 176.870 -0.237 0.000 1.163 199 L CA 0.026 54.638 54.840 -0.381 0.000 0.962 199 L CB -0.143 41.705 42.059 -0.353 0.000 1.258 199 L HN 0.135 nan 8.230 nan 0.000 0.513 200 R N 0.503 120.881 120.500 -0.203 0.000 2.066 200 R HA -0.016 4.323 4.340 -0.001 0.000 0.232 200 R C 1.922 178.165 176.300 -0.094 0.000 1.131 200 R CA 1.412 57.439 56.100 -0.121 0.000 0.955 200 R CB -0.451 29.789 30.300 -0.101 0.000 0.851 200 R HN 0.406 nan 8.270 nan 0.000 0.432 201 G N 0.077 108.806 108.800 -0.119 0.000 2.598 201 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.215 201 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.215 201 G C 1.067 175.928 174.900 -0.065 0.000 1.131 201 G CA 0.018 45.068 45.100 -0.083 0.000 0.785 201 G HN 0.295 nan 8.290 nan 0.000 0.539 202 R N -0.232 120.216 120.500 -0.087 0.000 2.629 202 R HA 0.135 4.475 4.340 -0.001 0.000 0.408 202 R C 0.721 177.037 176.300 0.027 0.000 1.057 202 R CA -0.115 55.964 56.100 -0.034 0.000 1.119 202 R CB 0.305 30.565 30.300 -0.066 0.000 1.403 202 R HN 0.120 nan 8.270 nan 0.000 0.576 203 D N 2.109 122.531 120.400 0.037 0.000 2.126 203 D HA -0.194 4.446 4.640 -0.001 0.000 0.190 203 D C 1.680 178.115 176.300 0.225 0.000 1.001 203 D CA 1.617 55.693 54.000 0.126 0.000 0.841 203 D CB 0.442 41.289 40.800 0.077 0.000 0.949 203 D HN 0.049 nan 8.370 nan 0.000 0.446 204 R N -0.031 120.560 120.500 0.152 0.000 2.090 204 R HA 0.045 4.385 4.340 -0.001 0.000 0.228 204 R C 2.644 179.047 176.300 0.170 0.000 1.110 204 R CA 0.371 56.576 56.100 0.174 0.000 0.973 204 R CB -0.559 29.800 30.300 0.098 0.000 0.869 204 R HN 0.408 nan 8.270 nan 0.000 0.440 205 I N 0.871 121.504 120.570 0.105 0.000 2.530 205 I HA -0.236 3.934 4.170 -0.001 0.000 0.257 205 I C 2.217 178.346 176.117 0.019 0.000 1.179 205 I CA 0.935 62.269 61.300 0.056 0.000 1.440 205 I CB -0.276 37.754 38.000 0.049 0.000 1.087 205 I HN -0.094 nan 8.210 nan 0.000 0.440 206 V N 0.522 120.456 119.914 0.033 0.000 2.270 206 V HA -0.243 3.876 4.120 -0.001 0.000 0.245 206 V C 1.871 177.813 176.094 -0.254 0.000 1.043 206 V CA 1.986 64.188 62.300 -0.165 0.000 1.014 206 V CB -0.547 31.100 31.823 -0.294 0.000 0.645 206 V HN 0.272 nan 8.190 nan 0.000 0.447 207 F N 0.270 120.236 119.950 0.027 0.000 2.797 207 F HA 0.441 4.968 4.527 -0.000 0.000 0.302 207 F C 1.778 177.652 175.800 0.123 0.000 1.130 207 F CA 0.496 58.536 58.000 0.067 0.000 1.387 207 F CB -0.798 38.245 39.000 0.072 0.000 1.107 207 F HN 0.282 nan 8.300 nan 0.000 0.577 208 G N 2.266 111.173 108.800 0.177 0.000 2.627 208 G HA2 -0.469 3.491 3.960 -0.001 0.000 0.312 208 G HA3 -0.469 3.491 3.960 -0.001 0.000 0.312 208 G C 0.579 175.606 174.900 0.212 0.000 1.299 208 G CA 0.771 45.945 45.100 0.123 0.000 0.989 208 G HN 0.584 nan 8.290 nan 0.000 0.547 209 N N 0.165 119.018 118.700 0.255 0.000 2.346 209 N HA 0.392 5.132 4.740 -0.001 0.000 0.225 209 N C 1.590 177.199 175.510 0.164 0.000 1.144 209 N CA 0.610 53.770 53.050 0.184 0.000 0.837 209 N CB 0.530 39.097 38.487 0.134 0.000 1.069 209 N HN 0.525 nan 8.380 nan 0.000 0.487 210 I N 0.291 120.994 120.570 0.222 0.000 2.567 210 I HA -0.200 3.970 4.170 -0.001 0.000 0.257 210 I C 2.280 178.451 176.117 0.090 0.000 1.184 210 I CA 1.245 62.588 61.300 0.073 0.000 1.451 210 I CB -0.133 37.949 38.000 0.137 0.000 1.089 210 I HN 0.404 nan 8.210 nan 0.000 0.441 211 Q N -0.226 119.651 119.800 0.129 0.000 2.123 211 Q HA -0.267 4.073 4.340 -0.001 0.000 0.199 211 Q C 2.236 178.327 176.000 0.152 0.000 0.966 211 Q CA 1.697 57.590 55.803 0.150 0.000 0.845 211 Q CB -0.177 28.624 28.738 0.105 0.000 0.907 211 Q HN 0.698 nan 8.270 nan 0.000 0.439 212 Q N 0.211 120.078 119.800 0.111 0.000 2.084 212 Q HA -0.194 4.146 4.340 -0.001 0.000 0.202 212 Q C 1.868 177.953 176.000 0.141 0.000 0.978 212 Q CA 1.602 57.465 55.803 0.100 0.000 0.844 212 Q CB -0.160 28.614 28.738 0.061 0.000 0.898 212 Q HN 0.478 nan 8.270 nan 0.000 0.426 213 I N 0.047 120.687 120.570 0.117 0.000 2.133 213 I HA -0.253 3.916 4.170 -0.001 0.000 0.238 213 I C 2.435 178.792 176.117 0.401 0.000 1.074 213 I CA 1.315 62.729 61.300 0.190 0.000 1.342 213 I CB -0.872 37.095 38.000 -0.055 0.000 1.053 213 I HN 0.290 nan 8.210 nan 0.000 0.404 214 Y N 2.408 122.776 120.300 0.113 0.000 2.002 214 Y HA -0.344 4.206 4.550 -0.001 0.000 0.268 214 Y C 2.473 178.473 175.900 0.165 0.000 1.177 214 Y CA 1.933 60.083 58.100 0.084 0.000 1.111 214 Y CB -0.790 37.674 38.460 0.008 0.000 0.952 214 Y HN 0.235 nan 8.280 nan 0.000 0.491 215 E N -1.558 118.653 120.200 0.018 0.000 2.204 215 E HA -0.241 4.109 4.350 -0.001 0.000 0.194 215 E C 1.918 178.548 176.600 0.049 0.000 0.989 215 E CA 0.920 57.245 56.400 -0.125 0.000 0.824 215 E CB -0.557 29.117 29.700 -0.045 0.000 0.756 215 E HN 0.671 nan 8.360 nan 0.000 0.477 216 W N 1.312 122.616 121.300 0.006 0.000 2.378 216 W HA -0.165 4.495 4.660 -0.001 0.000 0.313 216 W C 2.131 178.669 176.519 0.031 0.000 1.197 216 W CA 1.590 58.939 57.345 0.006 0.000 1.304 216 W CB -0.355 29.084 29.460 -0.036 0.000 1.148 216 W HN 0.123 nan 8.180 nan 0.000 0.494 217 H N -0.237 118.963 119.070 0.217 0.000 2.290 217 H HA -0.179 4.377 4.556 -0.001 0.000 0.298 217 H C 2.298 177.600 175.328 -0.044 0.000 1.087 217 H CA 2.307 58.424 56.048 0.114 0.000 1.291 217 H CB -0.641 29.314 29.762 0.322 0.000 1.369 217 H HN 0.172 nan 8.280 nan 0.000 0.492 218 R N 0.787 121.321 120.500 0.056 0.000 2.080 218 R HA -0.154 4.186 4.340 -0.001 0.000 0.236 218 R C 1.086 177.321 176.300 -0.109 0.000 1.137 218 R CA 2.448 58.501 56.100 -0.078 0.000 0.943 218 R CB -0.040 30.069 30.300 -0.320 0.000 0.846 218 R HN 0.294 nan 8.270 nan 0.000 0.431 219 D N -2.064 118.262 120.400 -0.123 0.000 2.350 219 D HA -0.006 4.634 4.640 -0.001 0.000 0.213 219 D C 0.453 176.726 176.300 -0.043 0.000 1.031 219 D CA 0.526 54.475 54.000 -0.086 0.000 0.861 219 D CB 0.451 41.209 40.800 -0.070 0.000 0.926 219 D HN 0.275 nan 8.370 nan 0.000 0.520 220 Y N -1.333 118.770 120.300 -0.329 0.000 3.116 220 Y HA 0.161 4.711 4.550 -0.000 0.000 0.220 220 Y C 1.207 176.826 175.900 -0.468 0.000 0.965 220 Y CA -0.280 57.578 58.100 -0.405 0.000 1.476 220 Y CB -0.381 37.785 38.460 -0.490 0.000 1.493 220 Y HN -0.122 nan 8.280 nan 0.000 0.423 221 F N 0.906 120.178 119.950 -1.129 0.000 2.102 221 F HA -0.135 4.392 4.527 -0.001 0.000 0.298 221 F C 2.118 177.560 175.800 -0.596 0.000 1.105 221 F CA 1.744 59.052 58.000 -1.154 0.000 1.239 221 F CB -0.782 37.369 39.000 -1.414 0.000 0.991 221 F HN 0.204 nan 8.300 nan 0.000 0.474 222 L N 0.837 121.851 121.223 -0.347 0.000 1.971 222 L HA -0.282 4.058 4.340 -0.001 0.000 0.215 222 L C 2.363 179.032 176.870 -0.334 0.000 1.072 222 L CA 2.081 56.765 54.840 -0.260 0.000 0.758 222 L CB -1.352 40.666 42.059 -0.069 0.000 0.889 222 L HN 0.279 nan 8.230 nan 0.000 0.433 223 Q N -0.875 118.747 119.800 -0.297 0.000 2.217 223 Q HA -0.238 4.101 4.340 -0.001 0.000 0.209 223 Q C 1.935 177.742 176.000 -0.322 0.000 0.988 223 Q CA 1.797 57.446 55.803 -0.256 0.000 0.878 223 Q CB -0.156 28.464 28.738 -0.197 0.000 0.909 223 Q HN 0.581 nan 8.270 nan 0.000 0.424 224 E N 0.268 120.175 120.200 -0.488 0.000 2.216 224 E HA -0.053 4.297 4.350 -0.001 0.000 0.192 224 E C 2.006 178.370 176.600 -0.392 0.000 0.988 224 E CA 0.490 56.623 56.400 -0.445 0.000 0.834 224 E CB -0.014 29.338 29.700 -0.581 0.000 0.772 224 E HN 0.407 nan 8.360 nan 0.000 0.479 225 L N 0.647 121.564 121.223 -0.510 0.000 2.201 225 L HA -0.157 4.183 4.340 -0.001 0.000 0.212 225 L C 2.382 179.117 176.870 -0.225 0.000 1.105 225 L CA 1.037 55.649 54.840 -0.380 0.000 0.775 225 L CB -0.407 41.403 42.059 -0.414 0.000 0.913 225 L HN 0.151 nan 8.230 nan 0.000 0.440 226 Q N -0.196 119.475 119.800 -0.214 0.000 2.119 226 Q HA -0.157 4.183 4.340 -0.001 0.000 0.201 226 Q C 2.285 178.192 176.000 -0.155 0.000 0.972 226 Q CA 1.073 56.784 55.803 -0.154 0.000 0.847 226 Q CB -0.031 28.624 28.738 -0.138 0.000 0.903 226 Q HN 0.452 nan 8.270 nan 0.000 0.433 227 R N -0.224 120.159 120.500 -0.195 0.000 2.148 227 R HA -0.072 4.268 4.340 -0.001 0.000 0.227 227 R C 2.210 178.403 176.300 -0.177 0.000 1.103 227 R CA 1.020 56.986 56.100 -0.224 0.000 0.983 227 R CB -0.174 29.929 30.300 -0.329 0.000 0.874 227 R HN 0.280 nan 8.270 nan 0.000 0.451 228 C N 0.303 119.528 119.300 -0.126 0.000 2.448 228 C HA 0.013 4.473 4.460 -0.001 0.000 0.280 228 C C 2.346 177.300 174.990 -0.059 0.000 1.398 228 C CA -0.084 58.899 59.018 -0.059 0.000 1.774 228 C CB -0.772 26.931 27.740 -0.062 0.000 1.888 228 C HN 0.424 nan 8.230 nan 0.000 0.519 229 L N 1.372 122.551 121.223 -0.074 0.000 2.109 229 L HA -0.001 4.339 4.340 -0.001 0.000 0.207 229 L C 1.865 178.714 176.870 -0.035 0.000 1.086 229 L CA 1.962 56.773 54.840 -0.049 0.000 0.760 229 L CB -0.531 41.494 42.059 -0.057 0.000 0.910 229 L HN 0.192 nan 8.230 nan 0.000 0.437 230 K N -0.830 119.537 120.400 -0.055 0.000 2.397 230 K HA 0.141 4.461 4.320 -0.001 0.000 0.202 230 K C -0.458 176.118 176.600 -0.040 0.000 1.022 230 K CA 0.211 56.469 56.287 -0.047 0.000 1.141 230 K CB 0.299 32.758 32.500 -0.068 0.000 0.857 230 K HN 0.138 nan 8.250 nan 0.000 0.514 231 D N 0.222 120.609 120.400 -0.022 0.000 2.826 231 D HA 0.051 4.691 4.640 -0.001 0.000 0.239 231 D C -2.260 174.092 176.300 0.087 0.000 1.329 231 D CA -1.292 52.721 54.000 0.022 0.000 0.854 231 D CB 1.110 41.870 40.800 -0.067 0.000 1.494 231 D HN -0.141 nan 8.370 nan 0.000 0.540 232 P HA 0.007 nan 4.420 nan 0.000 0.229 232 P C 0.872 178.222 177.300 0.084 0.000 1.160 232 P CA 0.468 63.606 63.100 0.064 0.000 0.777 232 P CB 0.677 32.466 31.700 0.148 0.000 0.814 233 D N -1.408 119.114 120.400 0.203 0.000 2.224 233 D HA -0.128 4.511 4.640 -0.001 0.000 0.205 233 D C 1.435 177.861 176.300 0.210 0.000 0.965 233 D CA 0.718 54.860 54.000 0.237 0.000 0.852 233 D CB -0.534 40.417 40.800 0.253 0.000 0.947 233 D HN 0.050 nan 8.370 nan 0.000 0.494 234 W N 0.214 121.526 121.300 0.021 0.000 2.800 234 W HA 0.093 4.753 4.660 -0.001 0.000 0.249 234 W C 1.757 178.276 176.519 -0.001 0.000 1.294 234 W CA 0.166 57.517 57.345 0.011 0.000 1.402 234 W CB -0.096 29.361 29.460 -0.005 0.000 1.126 234 W HN 0.049 nan 8.180 nan 0.000 0.652 235 L N 0.948 122.258 121.223 0.145 0.000 2.027 235 L HA -0.037 4.303 4.340 -0.001 0.000 0.206 235 L C 2.388 179.335 176.870 0.129 0.000 1.074 235 L CA 2.617 57.508 54.840 0.085 0.000 0.745 235 L CB -1.152 40.837 42.059 -0.117 0.000 0.898 235 L HN -0.079 nan 8.230 nan 0.000 0.433 236 A N -0.872 121.976 122.820 0.047 0.000 1.902 236 A HA -0.267 4.053 4.320 -0.001 0.000 0.217 236 A C 2.179 179.798 177.584 0.058 0.000 1.181 236 A CA 1.856 53.932 52.037 0.064 0.000 0.623 236 A CB -0.695 18.328 19.000 0.037 0.000 0.818 236 A HN 0.657 nan 8.150 nan 0.000 0.443 237 Q N -1.115 118.656 119.800 -0.048 0.000 2.234 237 Q HA -0.117 4.222 4.340 -0.001 0.000 0.206 237 Q C 1.937 177.859 176.000 -0.130 0.000 0.980 237 Q CA 1.374 57.089 55.803 -0.146 0.000 0.869 237 Q CB -0.283 28.255 28.738 -0.333 0.000 0.912 237 Q HN 0.611 nan 8.270 nan 0.000 0.436 238 L N -1.093 120.101 121.223 -0.048 0.000 2.179 238 L HA -0.022 4.318 4.340 -0.001 0.000 0.208 238 L C 1.499 178.446 176.870 0.128 0.000 1.096 238 L CA 1.247 56.111 54.840 0.039 0.000 0.779 238 L CB -0.010 42.105 42.059 0.093 0.000 0.922 238 L HN 0.100 nan 8.230 nan 0.000 0.443 239 F N -0.832 119.184 119.950 0.109 0.000 2.325 239 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 239 F C 2.080 177.899 175.800 0.031 0.000 1.090 239 F CA 1.095 59.157 58.000 0.102 0.000 1.392 239 F CB -0.209 38.819 39.000 0.047 0.000 1.053 239 F HN 0.018 nan 8.300 nan 0.000 0.521 240 I N -0.125 120.529 120.570 0.139 0.000 2.133 240 I HA -0.303 3.867 4.170 -0.001 0.000 0.238 240 I C 2.472 178.561 176.117 -0.047 0.000 1.074 240 I CA 1.234 62.551 61.300 0.028 0.000 1.342 240 I CB -0.525 37.463 38.000 -0.020 0.000 1.053 240 I HN -0.052 nan 8.210 nan 0.000 0.404 241 K N 0.611 120.927 120.400 -0.139 0.000 2.090 241 K HA -0.271 4.049 4.320 -0.001 0.000 0.218 241 K C 0.536 176.891 176.600 -0.409 0.000 1.055 241 K CA 2.115 58.190 56.287 -0.353 0.000 0.941 241 K CB -0.260 31.892 32.500 -0.581 0.000 0.722 241 K HN 0.490 nan 8.250 nan 0.000 0.458 242 H N -0.586 118.514 119.070 0.051 0.000 2.476 242 H HA 0.149 4.704 4.556 -0.001 0.000 0.256 242 H C 0.473 175.774 175.328 -0.047 0.000 1.321 242 H CA -0.239 55.832 56.048 0.040 0.000 1.056 242 H CB 0.915 30.779 29.762 0.169 0.000 1.643 242 H HN 0.337 nan 8.280 nan 0.000 0.541 243 E N 1.217 121.434 120.200 0.028 0.000 2.072 243 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 243 E C 1.634 178.238 176.600 0.007 0.000 0.985 243 E CA 0.591 57.001 56.400 0.017 0.000 0.801 243 E CB 0.321 30.029 29.700 0.014 0.000 0.750 243 E HN 0.330 nan 8.360 nan 0.000 0.452 244 R N 0.402 120.905 120.500 0.006 0.000 2.105 244 R HA -0.077 4.263 4.340 -0.001 0.000 0.239 244 R C 2.199 178.478 176.300 -0.035 0.000 1.135 244 R CA 0.870 56.973 56.100 0.006 0.000 0.967 244 R CB -0.405 29.887 30.300 -0.013 0.000 0.861 244 R HN 0.151 nan 8.270 nan 0.000 0.442 245 R N 0.769 121.195 120.500 -0.124 0.000 2.115 245 R HA 0.010 4.350 4.340 -0.001 0.000 0.230 245 R C 2.261 178.349 176.300 -0.355 0.000 1.111 245 R CA 0.744 56.637 56.100 -0.346 0.000 0.976 245 R CB -0.813 29.088 30.300 -0.665 0.000 0.870 245 R HN 0.280 nan 8.270 nan 0.000 0.445 246 L N -0.168 120.905 121.223 -0.249 0.000 2.549 246 L HA -0.082 4.257 4.340 -0.001 0.000 0.229 246 L C 2.069 178.993 176.870 0.091 0.000 1.158 246 L CA 0.501 55.276 54.840 -0.108 0.000 0.842 246 L CB -0.621 41.343 42.059 -0.158 0.000 0.952 246 L HN 0.234 nan 8.230 nan 0.000 0.452 247 H N 1.638 120.696 119.070 -0.020 0.000 2.394 247 H HA -0.274 4.282 4.556 -0.000 0.000 0.297 247 H C 2.413 177.775 175.328 0.056 0.000 1.113 247 H CA 2.305 58.367 56.048 0.024 0.000 1.277 247 H CB 0.023 29.779 29.762 -0.010 0.000 1.370 247 H HN 0.416 nan 8.280 nan 0.000 0.506 248 M N -1.518 118.180 119.600 0.164 0.000 2.346 248 M HA -0.197 4.283 4.480 -0.001 0.000 0.263 248 M C 1.141 177.470 176.300 0.048 0.000 1.064 248 M CA 1.638 56.988 55.300 0.083 0.000 1.083 248 M CB -0.526 32.053 32.600 -0.036 0.000 1.399 248 M HN 0.191 nan 8.290 nan 0.000 0.435 249 Y N 1.186 121.514 120.300 0.047 0.000 2.314 249 Y HA -0.046 4.504 4.550 -0.001 0.000 0.293 249 Y C 2.589 178.539 175.900 0.084 0.000 1.129 249 Y CA 1.107 59.263 58.100 0.093 0.000 1.201 249 Y CB -0.622 37.889 38.460 0.084 0.000 0.999 249 Y HN 0.044 nan 8.280 nan 0.000 0.541 250 V N -1.024 118.959 119.914 0.115 0.000 2.261 250 V HA -0.280 3.840 4.120 -0.001 0.000 0.246 250 V C 2.203 178.316 176.094 0.032 0.000 1.047 250 V CA 1.806 64.104 62.300 -0.003 0.000 1.015 250 V CB -1.065 30.613 31.823 -0.240 0.000 0.642 250 V HN 0.221 nan 8.190 nan 0.000 0.446 251 V N -1.032 118.916 119.914 0.057 0.000 2.392 251 V HA -0.304 3.815 4.120 -0.001 0.000 0.249 251 V C 2.191 178.334 176.094 0.082 0.000 1.059 251 V CA 2.377 64.724 62.300 0.079 0.000 1.051 251 V CB -0.931 30.960 31.823 0.113 0.000 0.658 251 V HN 0.606 nan 8.190 nan 0.000 0.455 252 Y N 0.135 120.428 120.300 -0.012 0.000 2.184 252 Y HA -0.217 4.332 4.550 -0.001 0.000 0.290 252 Y C 2.655 178.551 175.900 -0.006 0.000 1.129 252 Y CA 1.775 59.860 58.100 -0.024 0.000 1.144 252 Y CB -0.540 37.873 38.460 -0.077 0.000 0.995 252 Y HN 0.200 nan 8.280 nan 0.000 0.513 253 C N 0.113 119.502 119.300 0.148 0.000 2.413 253 C HA -0.241 4.219 4.460 -0.001 0.000 0.276 253 C C 2.719 177.691 174.990 -0.030 0.000 1.236 253 C CA 1.719 60.779 59.018 0.071 0.000 1.735 253 C CB -1.186 26.620 27.740 0.111 0.000 2.031 253 C HN 0.625 nan 8.230 nan 0.000 0.474 254 Q N 0.473 120.261 119.800 -0.020 0.000 2.170 254 Q HA -0.162 4.177 4.340 -0.001 0.000 0.203 254 Q C 1.354 177.312 176.000 -0.070 0.000 0.976 254 Q CA 1.387 57.171 55.803 -0.032 0.000 0.858 254 Q CB -0.202 28.530 28.738 -0.009 0.000 0.907 254 Q HN 0.669 nan 8.270 nan 0.000 0.433 255 N N 0.074 118.702 118.700 -0.119 0.000 2.322 255 N HA -0.026 4.714 4.740 -0.001 0.000 0.216 255 N C 0.721 176.066 175.510 -0.275 0.000 1.144 255 N CA 0.108 53.062 53.050 -0.159 0.000 0.830 255 N CB 0.310 38.713 38.487 -0.139 0.000 1.034 255 N HN -0.003 nan 8.380 nan 0.000 0.484 256 K N 0.672 120.904 120.400 -0.280 0.000 2.099 256 K HA 0.237 4.557 4.320 -0.001 0.000 0.203 256 K C -1.051 175.422 176.600 -0.211 0.000 1.047 256 K CA 0.660 56.766 56.287 -0.302 0.000 0.963 256 K CB -0.848 31.510 32.500 -0.237 0.000 0.759 256 K HN 0.074 nan 8.250 nan 0.000 0.451 257 P HA -0.177 nan 4.420 nan 0.000 0.218 257 P C 0.463 177.608 177.300 -0.259 0.000 1.146 257 P CA 1.315 64.283 63.100 -0.220 0.000 0.813 257 P CB 0.087 31.698 31.700 -0.149 0.000 0.778 258 K N -0.809 119.511 120.400 -0.133 0.000 2.103 258 K HA 0.035 4.355 4.320 -0.001 0.000 0.204 258 K C 2.150 178.724 176.600 -0.043 0.000 1.052 258 K CA 1.001 57.266 56.287 -0.037 0.000 0.945 258 K CB -1.198 31.295 32.500 -0.011 0.000 0.722 258 K HN 0.114 nan 8.250 nan 0.000 0.443 259 S N 1.526 117.154 115.700 -0.120 0.000 2.353 259 S HA -0.186 4.283 4.470 -0.001 0.000 0.222 259 S C 1.907 176.458 174.600 -0.082 0.000 1.035 259 S CA 1.391 59.518 58.200 -0.122 0.000 1.025 259 S CB -0.186 62.889 63.200 -0.209 0.000 0.902 259 S HN 0.437 nan 8.310 nan 0.000 0.440 260 E N 0.632 120.751 120.200 -0.135 0.000 2.097 260 E HA -0.264 4.086 4.350 -0.001 0.000 0.196 260 E C 1.700 178.286 176.600 -0.024 0.000 1.000 260 E CA 1.499 57.830 56.400 -0.116 0.000 0.804 260 E CB -0.225 29.353 29.700 -0.202 0.000 0.740 260 E HN 0.725 nan 8.360 nan 0.000 0.454 261 H N -1.181 117.881 119.070 -0.015 0.000 2.462 261 H HA -0.028 4.527 4.556 -0.001 0.000 0.292 261 H C 2.006 177.350 175.328 0.027 0.000 1.049 261 H CA 0.872 56.911 56.048 -0.015 0.000 1.334 261 H CB 0.515 30.269 29.762 -0.014 0.000 1.404 261 H HN 0.053 nan 8.280 nan 0.000 0.544 262 V N -0.206 119.836 119.914 0.212 0.000 3.235 262 V HA -0.079 4.040 4.120 -0.001 0.000 0.259 262 V C 1.781 178.063 176.094 0.314 0.000 1.133 262 V CA 0.569 63.058 62.300 0.314 0.000 1.128 262 V CB 0.569 32.525 31.823 0.223 0.000 0.757 262 V HN 0.211 nan 8.190 nan 0.000 0.469 263 V N -1.406 118.633 119.914 0.208 0.000 2.490 263 V HA -0.034 4.085 4.120 -0.001 0.000 0.238 263 V C 2.365 178.588 176.094 0.215 0.000 1.056 263 V CA 1.739 64.205 62.300 0.277 0.000 1.075 263 V CB 0.110 32.003 31.823 0.117 0.000 0.746 263 V HN 0.482 nan 8.190 nan 0.000 0.479 264 S N -0.985 114.783 115.700 0.114 0.000 2.469 264 S HA -0.140 4.330 4.470 -0.001 0.000 0.238 264 S C 1.784 176.409 174.600 0.041 0.000 0.998 264 S CA 1.392 59.638 58.200 0.076 0.000 0.957 264 S CB -0.102 63.123 63.200 0.042 0.000 0.764 264 S HN 0.586 nan 8.310 nan 0.000 0.514 265 E N -0.941 119.260 120.200 0.001 0.000 2.152 265 E HA 0.088 4.438 4.350 -0.001 0.000 0.195 265 E C 1.432 177.946 176.600 -0.143 0.000 0.934 265 E CA 0.345 56.661 56.400 -0.140 0.000 0.869 265 E CB -0.157 29.350 29.700 -0.321 0.000 0.842 265 E HN 0.514 nan 8.360 nan 0.000 0.472 266 F N 0.932 120.903 119.950 0.035 0.000 2.044 266 F HA 0.057 4.583 4.527 -0.000 0.000 0.287 266 F C 1.844 177.626 175.800 -0.029 0.000 1.155 266 F CA 0.999 58.996 58.000 -0.005 0.000 1.152 266 F CB -0.004 38.983 39.000 -0.021 0.000 1.013 266 F HN 0.010 nan 8.300 nan 0.000 0.478 267 G N -0.768 108.132 108.800 0.167 0.000 4.649 267 G HA2 0.144 4.104 3.960 -0.001 0.000 0.312 267 G HA3 0.144 4.104 3.960 -0.001 0.000 0.312 267 G C -0.286 174.615 174.900 0.001 0.000 1.403 267 G CA -0.159 44.914 45.100 -0.045 0.000 1.248 267 G HN 0.231 nan 8.290 nan 0.000 0.581 268 D N 0.691 121.170 120.400 0.132 0.000 2.249 268 D HA -0.129 4.511 4.640 -0.001 0.000 0.205 268 D C 2.499 178.877 176.300 0.129 0.000 0.962 268 D CA 1.264 55.376 54.000 0.186 0.000 0.860 268 D CB 0.381 41.268 40.800 0.145 0.000 0.955 268 D HN 0.302 nan 8.370 nan 0.000 0.505 269 S N -1.382 114.372 115.700 0.090 0.000 2.607 269 S HA -0.078 4.391 4.470 -0.001 0.000 0.224 269 S C 1.568 176.216 174.600 0.080 0.000 0.969 269 S CA 0.036 58.281 58.200 0.074 0.000 0.927 269 S CB -0.460 62.777 63.200 0.062 0.000 0.772 269 S HN 0.492 nan 8.310 nan 0.000 0.533 270 Y N 0.582 120.816 120.300 -0.109 0.000 2.559 270 Y HA 0.408 4.957 4.550 -0.001 0.000 0.279 270 Y C 1.266 177.091 175.900 -0.126 0.000 1.117 270 Y CA -0.244 57.743 58.100 -0.188 0.000 1.263 270 Y CB 0.045 38.282 38.460 -0.373 0.000 1.230 270 Y HN 0.228 nan 8.280 nan 0.000 0.528 271 F N 0.770 120.789 119.950 0.115 0.000 2.558 271 F HA -0.027 4.500 4.527 -0.001 0.000 0.298 271 F C 2.415 178.244 175.800 0.049 0.000 1.119 271 F CA 0.892 58.934 58.000 0.071 0.000 1.451 271 F CB -0.039 39.050 39.000 0.149 0.000 1.091 271 F HN 0.147 nan 8.300 nan 0.000 0.563 272 E N 1.330 121.633 120.200 0.173 0.000 2.058 272 E HA -0.282 4.068 4.350 -0.001 0.000 0.194 272 E C 2.095 178.715 176.600 0.034 0.000 0.997 272 E CA 1.484 57.943 56.400 0.099 0.000 0.801 272 E CB -0.170 29.571 29.700 0.069 0.000 0.746 272 E HN 0.549 nan 8.360 nan 0.000 0.450 273 E N 0.419 120.594 120.200 -0.042 0.000 2.023 273 E HA -0.203 4.146 4.350 -0.001 0.000 0.196 273 E C 2.487 179.016 176.600 -0.119 0.000 1.003 273 E CA 1.116 57.455 56.400 -0.102 0.000 0.809 273 E CB -0.172 29.421 29.700 -0.177 0.000 0.755 273 E HN 0.304 nan 8.360 nan 0.000 0.449 274 L N 0.791 121.917 121.223 -0.161 0.000 2.131 274 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 274 L C 2.982 179.784 176.870 -0.113 0.000 1.092 274 L CA 0.915 55.678 54.840 -0.128 0.000 0.759 274 L CB -0.419 41.631 42.059 -0.014 0.000 0.903 274 L HN 0.166 nan 8.230 nan 0.000 0.435 275 R N 0.391 120.925 120.500 0.058 0.000 2.120 275 R HA -0.175 4.165 4.340 -0.001 0.000 0.234 275 R C 1.844 178.125 176.300 -0.032 0.000 1.123 275 R CA 1.605 57.749 56.100 0.074 0.000 0.975 275 R CB -0.114 30.307 30.300 0.202 0.000 0.866 275 R HN 0.495 nan 8.270 nan 0.000 0.446 276 Q N -0.565 119.214 119.800 -0.036 0.000 2.398 276 Q HA -0.034 4.306 4.340 -0.001 0.000 0.204 276 Q C 1.857 177.807 176.000 -0.083 0.000 0.932 276 Q CA 0.459 56.233 55.803 -0.048 0.000 0.916 276 Q CB 0.415 29.139 28.738 -0.023 0.000 1.024 276 Q HN 0.428 nan 8.270 nan 0.000 0.504 277 Q N 0.324 120.055 119.800 -0.115 0.000 2.089 277 Q HA -0.077 4.263 4.340 -0.001 0.000 0.195 277 Q C 1.834 177.730 176.000 -0.173 0.000 0.963 277 Q CA 0.626 56.353 55.803 -0.126 0.000 0.834 277 Q CB 0.237 28.901 28.738 -0.124 0.000 0.906 277 Q HN 0.308 nan 8.270 nan 0.000 0.452 278 L N -0.753 120.309 121.223 -0.269 0.000 2.005 278 L HA 0.030 4.369 4.340 -0.001 0.000 0.207 278 L C 1.427 178.075 176.870 -0.370 0.000 1.072 278 L CA 1.305 55.908 54.840 -0.394 0.000 0.744 278 L CB -0.120 41.531 42.059 -0.681 0.000 0.895 278 L HN 0.571 nan 8.230 nan 0.000 0.433 279 G N -2.013 106.597 108.800 -0.317 0.000 2.135 279 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.183 279 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.183 279 G C -0.047 174.797 174.900 -0.092 0.000 1.004 279 G CA -0.632 44.368 45.100 -0.166 0.000 0.677 279 G HN 0.273 nan 8.290 nan 0.000 0.512 280 H N -0.047 119.018 119.070 -0.009 0.000 2.790 280 H HA 0.291 4.846 4.556 -0.001 0.000 0.358 280 H C 1.662 177.013 175.328 0.039 0.000 1.103 280 H CA 0.001 56.065 56.048 0.026 0.000 1.426 280 H CB 0.798 30.603 29.762 0.071 0.000 1.424 280 H HN 0.245 nan 8.280 nan 0.000 0.599 281 R N 1.034 121.638 120.500 0.174 0.000 2.148 281 R HA -0.042 4.298 4.340 -0.001 0.000 0.227 281 R C -0.032 176.326 176.300 0.097 0.000 1.103 281 R CA 0.692 56.853 56.100 0.101 0.000 0.983 281 R CB 0.126 30.467 30.300 0.067 0.000 0.874 281 R HN 0.249 nan 8.270 nan 0.000 0.451 282 L N 0.758 122.048 121.223 0.112 0.000 2.282 282 L HA 0.286 4.626 4.340 -0.001 0.000 0.288 282 L C 0.047 176.986 176.870 0.116 0.000 1.033 282 L CA -0.134 54.750 54.840 0.074 0.000 0.807 282 L CB 1.449 43.519 42.059 0.018 0.000 1.209 282 L HN -0.068 nan 8.230 nan 0.000 0.423 283 Q N 0.782 120.626 119.800 0.074 0.000 2.368 283 Q HA 0.123 4.463 4.340 -0.001 0.000 0.237 283 Q C 1.056 177.035 176.000 -0.036 0.000 0.987 283 Q CA -0.466 55.379 55.803 0.069 0.000 0.896 283 Q CB 1.074 29.841 28.738 0.048 0.000 1.241 283 Q HN 0.627 nan 8.270 nan 0.000 0.485 284 L N 3.509 124.640 121.223 -0.153 0.000 2.013 284 L HA -0.251 4.089 4.340 -0.001 0.000 0.212 284 L C 1.314 177.972 176.870 -0.354 0.000 1.073 284 L CA 2.308 56.854 54.840 -0.490 0.000 0.753 284 L CB -0.801 40.721 42.059 -0.895 0.000 0.890 284 L HN 0.829 nan 8.230 nan 0.000 0.432 285 N N -1.068 117.484 118.700 -0.246 0.000 2.585 285 N HA -0.156 4.584 4.740 -0.001 0.000 0.188 285 N C 1.127 176.571 175.510 -0.110 0.000 1.102 285 N CA 0.801 53.745 53.050 -0.177 0.000 0.920 285 N CB 0.041 38.459 38.487 -0.115 0.000 0.963 285 N HN 0.512 nan 8.380 nan 0.000 0.447 286 D N -0.282 120.061 120.400 -0.094 0.000 2.201 286 D HA -0.035 4.605 4.640 -0.001 0.000 0.209 286 D C 1.695 177.964 176.300 -0.052 0.000 0.961 286 D CA 0.448 54.416 54.000 -0.053 0.000 0.861 286 D CB 0.133 40.915 40.800 -0.031 0.000 0.997 286 D HN 0.252 nan 8.370 nan 0.000 0.486 287 L N 0.829 122.000 121.223 -0.085 0.000 2.291 287 L HA 0.018 4.358 4.340 -0.001 0.000 0.214 287 L C 2.089 178.924 176.870 -0.057 0.000 1.120 287 L CA 0.649 55.444 54.840 -0.076 0.000 0.799 287 L CB -0.425 41.571 42.059 -0.105 0.000 0.925 287 L HN 0.031 nan 8.230 nan 0.000 0.446 288 L N -0.657 120.523 121.223 -0.072 0.000 2.612 288 L HA -0.001 4.339 4.340 -0.001 0.000 0.230 288 L C 1.802 178.737 176.870 0.107 0.000 1.140 288 L CA -0.065 54.784 54.840 0.015 0.000 0.896 288 L CB 0.054 42.066 42.059 -0.078 0.000 1.065 288 L HN 0.171 nan 8.230 nan 0.000 0.447 289 I N -1.087 119.518 120.570 0.057 0.000 3.854 289 I HA -0.025 4.144 4.170 -0.001 0.000 0.312 289 I C 2.097 178.270 176.117 0.094 0.000 1.273 289 I CA 0.353 61.703 61.300 0.083 0.000 1.298 289 I CB -0.402 37.617 38.000 0.033 0.000 1.071 289 I HN 0.203 nan 8.210 nan 0.000 0.428 290 K N 1.607 122.060 120.400 0.089 0.000 2.052 290 K HA -0.194 4.126 4.320 -0.001 0.000 0.215 290 K C -0.293 176.432 176.600 0.208 0.000 1.053 290 K CA 1.911 58.291 56.287 0.155 0.000 0.934 290 K CB -1.625 31.015 32.500 0.234 0.000 0.717 290 K HN 0.308 nan 8.250 nan 0.000 0.450 291 P HA -0.065 nan 4.420 nan 0.000 0.216 291 P C 1.754 179.224 177.300 0.282 0.000 1.153 291 P CA 0.779 64.066 63.100 0.310 0.000 0.844 291 P CB -0.079 31.584 31.700 -0.063 0.000 0.787 292 V N 0.054 120.100 119.914 0.220 0.000 2.278 292 V HA -0.330 3.790 4.120 -0.001 0.000 0.251 292 V C 2.567 178.722 176.094 0.103 0.000 1.062 292 V CA 2.089 64.510 62.300 0.202 0.000 1.038 292 V CB -1.453 30.473 31.823 0.170 0.000 0.646 292 V HN 0.170 nan 8.190 nan 0.000 0.447 293 Q N -0.694 119.134 119.800 0.047 0.000 2.016 293 Q HA -0.205 4.135 4.340 -0.001 0.000 0.200 293 Q C 2.479 178.406 176.000 -0.122 0.000 0.978 293 Q CA 1.662 57.447 55.803 -0.031 0.000 0.833 293 Q CB -0.292 28.420 28.738 -0.042 0.000 0.895 293 Q HN 0.408 nan 8.270 nan 0.000 0.427 294 R N 0.770 121.146 120.500 -0.207 0.000 2.103 294 R HA -0.178 4.161 4.340 -0.001 0.000 0.242 294 R C 1.894 177.897 176.300 -0.495 0.000 1.142 294 R CA 1.238 57.033 56.100 -0.508 0.000 0.960 294 R CB -0.615 29.149 30.300 -0.894 0.000 0.858 294 R HN 0.280 nan 8.270 nan 0.000 0.439 295 I N -0.127 120.347 120.570 -0.159 0.000 2.493 295 I HA -0.097 4.073 4.170 -0.001 0.000 0.254 295 I C 1.328 177.438 176.117 -0.012 0.000 1.160 295 I CA 1.476 62.734 61.300 -0.069 0.000 1.445 295 I CB -0.003 37.919 38.000 -0.130 0.000 1.086 295 I HN 0.240 nan 8.210 nan 0.000 0.433 296 M N -1.049 118.520 119.600 -0.052 0.000 2.428 296 M HA 0.093 4.573 4.480 -0.001 0.000 0.239 296 M C 1.383 177.644 176.300 -0.066 0.000 1.121 296 M CA 0.392 55.675 55.300 -0.028 0.000 1.019 296 M CB 0.054 32.646 32.600 -0.014 0.000 1.485 296 M HN -0.045 nan 8.290 nan 0.000 0.484 297 K N -0.804 119.496 120.400 -0.168 0.000 2.353 297 K HA 0.097 4.417 4.320 -0.001 0.000 0.195 297 K C 0.883 177.379 176.600 -0.173 0.000 1.031 297 K CA 0.280 56.452 56.287 -0.190 0.000 1.079 297 K CB 0.441 32.780 32.500 -0.269 0.000 0.857 297 K HN 0.199 nan 8.250 nan 0.000 0.535 298 Y N 2.037 122.328 120.300 -0.014 0.000 2.286 298 Y HA -0.171 4.378 4.550 -0.001 0.000 0.293 298 Y C 2.469 178.322 175.900 -0.079 0.000 1.124 298 Y CA 1.080 59.177 58.100 -0.004 0.000 1.178 298 Y CB -0.404 38.115 38.460 0.098 0.000 1.010 298 Y HN 0.150 nan 8.280 nan 0.000 0.536 299 Q N -0.136 119.718 119.800 0.090 0.000 2.135 299 Q HA -0.163 4.176 4.340 -0.001 0.000 0.204 299 Q C 1.790 177.795 176.000 0.007 0.000 0.981 299 Q CA 2.033 57.853 55.803 0.027 0.000 0.856 299 Q CB -0.812 27.945 28.738 0.032 0.000 0.902 299 Q HN 0.449 nan 8.270 nan 0.000 0.425 300 L N 0.080 121.307 121.223 0.007 0.000 2.023 300 L HA -0.086 4.253 4.340 -0.001 0.000 0.205 300 L C 2.509 179.393 176.870 0.024 0.000 1.073 300 L CA 0.881 55.725 54.840 0.007 0.000 0.745 300 L CB -0.410 41.646 42.059 -0.004 0.000 0.900 300 L HN 0.258 nan 8.230 nan 0.000 0.435 301 L N -0.363 120.878 121.223 0.030 0.000 2.079 301 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 301 L C 2.506 179.412 176.870 0.060 0.000 1.081 301 L CA 1.233 56.111 54.840 0.063 0.000 0.752 301 L CB -0.359 41.747 42.059 0.078 0.000 0.896 301 L HN 0.285 nan 8.230 nan 0.000 0.433 302 L N -0.729 120.480 121.223 -0.023 0.000 2.109 302 L HA -0.181 4.158 4.340 -0.001 0.000 0.207 302 L C 2.549 179.442 176.870 0.038 0.000 1.086 302 L CA 1.123 55.925 54.840 -0.064 0.000 0.760 302 L CB -0.347 41.563 42.059 -0.247 0.000 0.910 302 L HN 0.157 nan 8.230 nan 0.000 0.437 303 K N 0.033 120.445 120.400 0.021 0.000 2.147 303 K HA -0.202 4.118 4.320 -0.001 0.000 0.205 303 K C 1.434 178.050 176.600 0.027 0.000 1.049 303 K CA 1.687 57.986 56.287 0.021 0.000 0.936 303 K CB -0.085 32.418 32.500 0.004 0.000 0.722 303 K HN 0.273 nan 8.250 nan 0.000 0.446 304 D N -0.581 119.858 120.400 0.064 0.000 2.234 304 D HA -0.064 4.576 4.640 -0.001 0.000 0.205 304 D C 1.262 177.657 176.300 0.157 0.000 0.962 304 D CA 0.449 54.489 54.000 0.066 0.000 0.855 304 D CB 0.081 40.971 40.800 0.151 0.000 0.951 304 D HN 0.048 nan 8.370 nan 0.000 0.500 305 F N 0.406 120.394 119.950 0.063 0.000 2.234 305 F HA -0.033 4.493 4.527 -0.000 0.000 0.299 305 F C 1.796 177.661 175.800 0.109 0.000 1.087 305 F CA 0.579 58.632 58.000 0.089 0.000 1.340 305 F CB 0.066 39.055 39.000 -0.018 0.000 1.031 305 F HN -0.040 nan 8.300 nan 0.000 0.500 306 L N 0.307 121.634 121.223 0.173 0.000 2.056 306 L HA -0.151 4.189 4.340 -0.001 0.000 0.207 306 L C 2.358 179.228 176.870 -0.001 0.000 1.078 306 L CA 1.690 56.593 54.840 0.105 0.000 0.749 306 L CB -0.808 41.293 42.059 0.069 0.000 0.901 306 L HN -0.127 nan 8.230 nan 0.000 0.433 307 K N -0.777 119.555 120.400 -0.114 0.000 1.969 307 K HA -0.212 4.107 4.320 -0.001 0.000 0.216 307 K C 2.156 178.627 176.600 -0.215 0.000 1.048 307 K CA 2.192 58.324 56.287 -0.258 0.000 0.948 307 K CB -0.722 31.454 32.500 -0.540 0.000 0.726 307 K HN 0.324 nan 8.250 nan 0.000 0.442 308 Y N -1.350 118.932 120.300 -0.031 0.000 2.373 308 Y HA -0.146 4.404 4.550 -0.001 0.000 0.293 308 Y C 1.842 177.693 175.900 -0.082 0.000 1.129 308 Y CA 0.672 58.736 58.100 -0.059 0.000 1.226 308 Y CB -0.356 38.063 38.460 -0.068 0.000 1.000 308 Y HN 0.192 nan 8.280 nan 0.000 0.549 309 Y N 0.215 120.415 120.300 -0.166 0.000 2.524 309 Y HA 0.184 4.733 4.550 -0.001 0.000 0.266 309 Y C 1.731 177.580 175.900 -0.085 0.000 1.180 309 Y CA -0.497 57.461 58.100 -0.237 0.000 1.244 309 Y CB -0.255 37.847 38.460 -0.597 0.000 1.125 309 Y HN -0.000 nan 8.280 nan 0.000 0.524 310 N N 0.407 119.091 118.700 -0.026 0.000 2.270 310 N HA -0.114 4.625 4.740 -0.001 0.000 0.181 310 N C 1.640 177.088 175.510 -0.103 0.000 1.016 310 N CA 1.042 54.066 53.050 -0.043 0.000 0.870 310 N CB 0.159 38.633 38.487 -0.022 0.000 0.979 310 N HN 0.256 nan 8.380 nan 0.000 0.431 311 R N 0.196 120.625 120.500 -0.119 0.000 2.153 311 R HA 0.153 4.493 4.340 -0.001 0.000 0.218 311 R C 0.808 176.996 176.300 -0.186 0.000 1.072 311 R CA 0.476 56.507 56.100 -0.116 0.000 0.990 311 R CB -0.425 29.834 30.300 -0.069 0.000 0.889 311 R HN 0.107 nan 8.270 nan 0.000 0.452 312 A N 1.094 123.704 122.820 -0.349 0.000 2.840 312 A HA 0.464 4.783 4.320 -0.001 0.000 0.269 312 A C 0.238 177.534 177.584 -0.480 0.000 1.439 312 A CA 0.479 52.243 52.037 -0.455 0.000 1.083 312 A CB -0.449 18.152 19.000 -0.666 0.000 1.019 312 A HN 0.351 nan 8.150 nan 0.000 0.607 313 G N -0.915 107.723 108.800 -0.270 0.000 2.402 313 G HA2 0.151 4.110 3.960 -0.001 0.000 0.666 313 G HA3 0.151 4.110 3.960 -0.001 0.000 0.666 313 G C -0.336 174.509 174.900 -0.091 0.000 1.402 313 G CA -0.748 44.261 45.100 -0.152 0.000 0.920 313 G HN 0.077 nan 8.290 nan 0.000 0.651 314 M N 1.471 121.050 119.600 -0.034 0.000 2.989 314 M HA 0.219 4.699 4.480 -0.001 0.000 0.307 314 M C 0.245 176.557 176.300 0.020 0.000 1.224 314 M CA -0.138 55.157 55.300 -0.008 0.000 0.984 314 M CB 0.265 32.859 32.600 -0.010 0.000 1.264 314 M HN 0.511 nan 8.290 nan 0.000 0.525 315 D N 0.377 120.806 120.400 0.047 0.000 3.071 315 D HA 0.177 4.817 4.640 -0.001 0.000 0.259 315 D C 0.831 177.192 176.300 0.102 0.000 1.331 315 D CA 0.187 54.230 54.000 0.073 0.000 0.861 315 D CB 0.478 41.334 40.800 0.093 0.000 1.059 315 D HN 0.206 nan 8.370 nan 0.000 0.486 316 T N -0.870 113.731 114.554 0.078 0.000 3.051 316 T HA -0.053 4.296 4.350 -0.001 0.000 0.269 316 T C 1.868 176.603 174.700 0.057 0.000 1.127 316 T CA 0.834 62.983 62.100 0.082 0.000 1.107 316 T CB 0.323 69.223 68.868 0.053 0.000 0.898 316 T HN 0.292 nan 8.240 nan 0.000 0.517 317 A N 2.033 124.878 122.820 0.042 0.000 1.898 317 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 317 A C 2.219 179.817 177.584 0.023 0.000 1.181 317 A CA 1.269 53.320 52.037 0.024 0.000 0.620 317 A CB -0.506 18.502 19.000 0.015 0.000 0.819 317 A HN 0.294 nan 8.150 nan 0.000 0.442 318 D N -0.641 119.781 120.400 0.037 0.000 2.144 318 D HA -0.101 4.538 4.640 -0.001 0.000 0.199 318 D C 1.611 177.934 176.300 0.038 0.000 0.984 318 D CA 1.083 55.101 54.000 0.031 0.000 0.834 318 D CB -0.034 40.789 40.800 0.039 0.000 0.955 318 D HN 0.319 nan 8.370 nan 0.000 0.465 319 L N 0.741 122.003 121.223 0.065 0.000 2.529 319 L HA 0.024 4.364 4.340 -0.001 0.000 0.223 319 L C 1.996 178.887 176.870 0.035 0.000 1.113 319 L CA 0.573 55.451 54.840 0.063 0.000 0.861 319 L CB 0.002 42.140 42.059 0.133 0.000 1.012 319 L HN -0.071 nan 8.230 nan 0.000 0.461 320 E N -0.421 119.796 120.200 0.028 0.000 2.015 320 E HA -0.261 4.088 4.350 -0.001 0.000 0.191 320 E C 1.798 178.391 176.600 -0.012 0.000 0.991 320 E CA 1.519 57.925 56.400 0.009 0.000 0.802 320 E CB -0.060 29.642 29.700 0.005 0.000 0.759 320 E HN 0.580 nan 8.360 nan 0.000 0.447 321 Q N 0.033 119.821 119.800 -0.020 0.000 2.096 321 Q HA -0.165 4.174 4.340 -0.001 0.000 0.204 321 Q C 2.238 178.221 176.000 -0.029 0.000 0.982 321 Q CA 1.466 57.244 55.803 -0.041 0.000 0.850 321 Q CB -0.233 28.480 28.738 -0.041 0.000 0.901 321 Q HN 0.383 nan 8.270 nan 0.000 0.422 322 A N 0.300 123.115 122.820 -0.008 0.000 1.908 322 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 322 A C 2.305 179.866 177.584 -0.039 0.000 1.181 322 A CA 1.682 53.718 52.037 -0.000 0.000 0.627 322 A CB -0.687 18.310 19.000 -0.004 0.000 0.818 322 A HN 0.226 nan 8.150 nan 0.000 0.445 323 V N -0.260 119.630 119.914 -0.039 0.000 2.283 323 V HA -0.222 3.897 4.120 -0.001 0.000 0.243 323 V C 2.446 178.539 176.094 -0.002 0.000 1.039 323 V CA 1.992 64.272 62.300 -0.034 0.000 1.016 323 V CB -0.821 30.993 31.823 -0.015 0.000 0.650 323 V HN 0.743 nan 8.190 nan 0.000 0.449 324 E N 0.418 120.611 120.200 -0.011 0.000 2.055 324 E HA -0.289 4.061 4.350 -0.001 0.000 0.209 324 E C 2.256 178.847 176.600 -0.015 0.000 1.036 324 E CA 2.528 58.914 56.400 -0.023 0.000 0.849 324 E CB -0.260 29.378 29.700 -0.103 0.000 0.767 324 E HN 0.322 nan 8.360 nan 0.000 0.461 325 V N 0.662 120.543 119.914 -0.055 0.000 2.317 325 V HA -0.277 3.842 4.120 -0.001 0.000 0.251 325 V C 2.384 178.528 176.094 0.084 0.000 1.065 325 V CA 2.089 64.379 62.300 -0.016 0.000 1.049 325 V CB -0.375 31.448 31.823 0.000 0.000 0.651 325 V HN 0.403 nan 8.190 nan 0.000 0.450 326 M N -1.619 118.024 119.600 0.072 0.000 2.628 326 M HA 0.056 4.536 4.480 -0.001 0.000 0.232 326 M C 1.444 177.803 176.300 0.098 0.000 1.128 326 M CA 0.870 56.222 55.300 0.086 0.000 1.040 326 M CB -0.619 32.000 32.600 0.031 0.000 1.608 326 M HN 0.420 nan 8.290 nan 0.000 0.507 327 C N -1.774 117.605 119.300 0.133 0.000 2.535 327 C HA 0.163 4.623 4.460 -0.001 0.000 0.310 327 C C 2.165 177.268 174.990 0.188 0.000 1.344 327 C CA -0.250 58.854 59.018 0.143 0.000 1.831 327 C CB -0.851 26.978 27.740 0.149 0.000 2.284 327 C HN 0.443 nan 8.230 nan 0.000 0.523 328 F N 1.807 121.757 119.950 0.000 0.000 2.202 328 F HA -0.135 4.391 4.527 -0.001 0.000 0.301 328 F C 2.267 178.063 175.800 -0.005 0.000 1.082 328 F CA 1.391 59.388 58.000 -0.005 0.000 1.313 328 F CB -0.762 38.234 39.000 -0.007 0.000 1.024 328 F HN 0.026 nan 8.300 nan 0.000 0.495 329 V N 0.470 120.480 119.914 0.161 0.000 2.307 329 V HA -0.187 3.933 4.120 -0.001 0.000 0.245 329 V C -0.409 175.706 176.094 0.035 0.000 1.045 329 V CA 1.703 64.049 62.300 0.076 0.000 1.024 329 V CB -1.828 30.023 31.823 0.046 0.000 0.651 329 V HN 0.140 nan 8.190 nan 0.000 0.449 330 P HA -0.105 nan 4.420 nan 0.000 0.222 330 P C 1.480 178.769 177.300 -0.018 0.000 1.147 330 P CA 1.229 64.341 63.100 0.019 0.000 0.790 330 P CB -0.017 31.698 31.700 0.025 0.000 0.780 331 K N -0.360 120.004 120.400 -0.060 0.000 2.031 331 K HA -0.058 4.262 4.320 -0.001 0.000 0.205 331 K C 2.239 178.766 176.600 -0.122 0.000 1.049 331 K CA 1.206 57.409 56.287 -0.141 0.000 0.939 331 K CB -0.212 32.089 32.500 -0.332 0.000 0.717 331 K HN -0.004 nan 8.250 nan 0.000 0.438 332 R N 0.378 120.817 120.500 -0.103 0.000 2.080 332 R HA -0.142 4.198 4.340 -0.001 0.000 0.236 332 R C 2.528 178.798 176.300 -0.051 0.000 1.137 332 R CA 1.766 57.819 56.100 -0.077 0.000 0.943 332 R CB -0.698 29.572 30.300 -0.050 0.000 0.846 332 R HN 0.252 nan 8.270 nan 0.000 0.431 333 C N 0.314 119.599 119.300 -0.025 0.000 2.413 333 C HA -0.107 4.352 4.460 -0.001 0.000 0.276 333 C C 2.419 177.410 174.990 0.002 0.000 1.248 333 C CA 1.027 60.048 59.018 0.004 0.000 1.742 333 C CB -1.202 26.570 27.740 0.052 0.000 2.017 333 C HN 0.575 nan 8.230 nan 0.000 0.481 334 N N 0.952 119.646 118.700 -0.009 0.000 2.106 334 N HA -0.113 4.627 4.740 -0.001 0.000 0.188 334 N C 1.105 176.608 175.510 -0.011 0.000 1.029 334 N CA 1.757 54.802 53.050 -0.009 0.000 0.848 334 N CB -0.227 38.248 38.487 -0.019 0.000 1.007 334 N HN 0.409 nan 8.380 nan 0.000 0.423 335 D N -0.388 119.994 120.400 -0.029 0.000 2.144 335 D HA -0.078 4.562 4.640 -0.001 0.000 0.200 335 D C 1.434 177.724 176.300 -0.018 0.000 0.978 335 D CA 0.820 54.807 54.000 -0.022 0.000 0.833 335 D CB -0.118 40.649 40.800 -0.055 0.000 0.961 335 D HN 0.331 nan 8.370 nan 0.000 0.470 336 M N -0.079 119.505 119.600 -0.027 0.000 2.686 336 M HA 0.019 4.499 4.480 -0.001 0.000 0.246 336 M C 1.172 177.468 176.300 -0.006 0.000 1.096 336 M CA 0.527 55.814 55.300 -0.021 0.000 1.076 336 M CB -0.126 32.463 32.600 -0.018 0.000 1.504 336 M HN 0.115 nan 8.290 nan 0.000 0.524 337 M N -0.888 118.715 119.600 0.005 0.000 2.216 337 M HA -0.034 4.446 4.480 -0.001 0.000 0.264 337 M C 2.033 178.353 176.300 0.033 0.000 1.080 337 M CA 1.465 56.773 55.300 0.013 0.000 1.153 337 M CB -1.541 31.066 32.600 0.011 0.000 1.356 337 M HN 0.207 nan 8.290 nan 0.000 0.432 338 T N 1.346 115.932 114.554 0.054 0.000 2.777 338 T HA -0.088 4.262 4.350 -0.001 0.000 0.266 338 T C 1.764 176.556 174.700 0.155 0.000 1.040 338 T CA 0.829 62.996 62.100 0.113 0.000 1.141 338 T CB -0.453 68.517 68.868 0.171 0.000 0.868 338 T HN 0.147 nan 8.240 nan 0.000 0.444 339 L N 1.958 123.215 121.223 0.056 0.000 2.622 339 L HA 0.317 4.657 4.340 -0.001 0.000 0.233 339 L C 2.193 179.053 176.870 -0.017 0.000 1.156 339 L CA 0.533 55.328 54.840 -0.075 0.000 0.866 339 L CB -1.035 40.813 42.059 -0.352 0.000 0.980 339 L HN 0.310 nan 8.230 nan 0.000 0.448 340 G N -1.032 107.784 108.800 0.026 0.000 2.511 340 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.217 340 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.217 340 G C 1.515 176.452 174.900 0.061 0.000 1.133 340 G CA 0.053 45.174 45.100 0.035 0.000 0.792 340 G HN 0.295 nan 8.290 nan 0.000 0.539 341 R N -0.042 120.509 120.500 0.085 0.000 2.404 341 R HA 0.255 4.595 4.340 -0.001 0.000 0.236 341 R C 0.122 176.510 176.300 0.146 0.000 1.044 341 R CA -0.511 55.648 56.100 0.098 0.000 1.133 341 R CB -1.016 29.329 30.300 0.075 0.000 1.142 341 R HN 0.230 nan 8.270 nan 0.000 0.512 342 L N 1.417 122.729 121.223 0.147 0.000 2.363 342 L HA 0.285 4.625 4.340 -0.001 0.000 0.286 342 L C 0.036 177.014 176.870 0.180 0.000 1.106 342 L CA -0.038 54.913 54.840 0.185 0.000 0.859 342 L CB 0.239 42.372 42.059 0.122 0.000 1.223 342 L HN 0.102 nan 8.230 nan 0.000 0.446 343 R N 4.177 124.788 120.500 0.185 0.000 2.410 343 R HA 0.556 4.896 4.340 -0.001 0.000 0.288 343 R C 0.647 177.063 176.300 0.193 0.000 1.051 343 R CA 0.359 56.552 56.100 0.155 0.000 1.021 343 R CB 0.915 31.288 30.300 0.122 0.000 1.032 343 R HN 0.826 nan 8.270 nan 0.000 0.481 344 G N 3.269 112.153 108.800 0.139 0.000 2.212 344 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.255 344 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.255 344 G C -0.782 174.160 174.900 0.069 0.000 1.062 344 G CA 0.303 45.475 45.100 0.120 0.000 0.815 344 G HN 0.529 nan 8.290 nan 0.000 0.497 345 F N 0.887 120.734 119.950 -0.173 0.000 2.499 345 F HA 0.647 5.174 4.527 -0.000 0.000 0.333 345 F C -0.174 175.473 175.800 -0.255 0.000 1.138 345 F CA -1.591 56.158 58.000 -0.418 0.000 0.945 345 F CB 1.444 40.264 39.000 -0.300 0.000 1.181 345 F HN 0.009 nan 8.300 nan 0.000 0.435 346 E N 3.892 123.570 120.200 -0.870 0.000 2.316 346 E HA 0.543 4.893 4.350 -0.001 0.000 0.275 346 E C 0.166 176.058 176.600 -1.181 0.000 1.029 346 E CA 0.400 56.353 56.400 -0.745 0.000 0.871 346 E CB 1.084 30.525 29.700 -0.431 0.000 1.022 346 E HN 1.047 nan 8.360 nan 0.000 0.418 347 G N 2.851 111.204 108.800 -0.745 0.000 2.697 347 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.684 347 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.684 347 G C -0.937 173.824 174.900 -0.233 0.000 1.274 347 G CA -1.033 43.744 45.100 -0.539 0.000 0.806 347 G HN 0.356 nan 8.290 nan 0.000 0.644 348 K N 1.851 122.206 120.400 -0.075 0.000 2.310 348 K HA 0.367 4.686 4.320 -0.001 0.000 0.290 348 K C 1.730 178.357 176.600 0.046 0.000 1.077 348 K CA -0.585 55.703 56.287 0.003 0.000 0.922 348 K CB 1.095 33.587 32.500 -0.014 0.000 1.057 348 K HN 0.431 nan 8.250 nan 0.000 0.479 349 L N 2.103 123.372 121.223 0.077 0.000 2.081 349 L HA -0.305 4.034 4.340 -0.001 0.000 0.212 349 L C 2.576 179.377 176.870 -0.116 0.000 1.080 349 L CA 1.930 56.718 54.840 -0.087 0.000 0.754 349 L CB -0.837 41.186 42.059 -0.060 0.000 0.893 349 L HN 0.858 nan 8.230 nan 0.000 0.433 350 T N -1.918 112.641 114.554 0.008 0.000 2.595 350 T HA -0.189 4.161 4.350 -0.001 0.000 0.264 350 T C 1.307 176.113 174.700 0.176 0.000 1.058 350 T CA 0.906 63.074 62.100 0.113 0.000 1.166 350 T CB -0.518 68.427 68.868 0.128 0.000 0.863 350 T HN 0.294 nan 8.240 nan 0.000 0.415 351 A N 1.440 124.293 122.820 0.055 0.000 3.135 351 A HA 0.349 4.669 4.320 -0.001 0.000 0.253 351 A C 0.927 178.471 177.584 -0.066 0.000 1.638 351 A CA -0.514 51.507 52.037 -0.027 0.000 1.295 351 A CB -0.338 18.632 19.000 -0.050 0.000 1.106 351 A HN 0.544 nan 8.150 nan 0.000 0.648 352 Q N 0.455 120.195 119.800 -0.100 0.000 2.115 352 Q HA 0.311 4.651 4.340 -0.001 0.000 0.249 352 Q C 0.737 176.714 176.000 -0.039 0.000 0.830 352 Q CA 0.427 56.129 55.803 -0.169 0.000 1.104 352 Q CB 0.671 29.118 28.738 -0.484 0.000 1.207 352 Q HN 1.087 nan 8.270 nan 0.000 0.464 353 G N 2.021 110.845 108.800 0.041 0.000 2.750 353 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.228 353 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.228 353 G C -0.532 174.546 174.900 0.296 0.000 1.367 353 G CA -0.771 44.402 45.100 0.121 0.000 0.871 353 G HN 0.263 nan 8.290 nan 0.000 0.560 354 K N -0.448 120.099 120.400 0.245 0.000 2.485 354 K HA 0.207 4.527 4.320 -0.001 0.000 0.277 354 K C 0.505 177.246 176.600 0.234 0.000 0.990 354 K CA -0.390 56.032 56.287 0.225 0.000 0.994 354 K CB 0.656 33.236 32.500 0.135 0.000 0.906 354 K HN 0.581 nan 8.250 nan 0.000 0.488 355 L N 5.596 126.879 121.223 0.100 0.000 2.363 355 L HA 0.043 4.383 4.340 -0.001 0.000 0.286 355 L C 0.631 177.356 176.870 -0.242 0.000 1.106 355 L CA 0.494 55.135 54.840 -0.332 0.000 0.859 355 L CB -0.277 41.560 42.059 -0.370 0.000 1.223 355 L HN 0.669 nan 8.230 nan 0.000 0.446 356 L N 4.144 125.204 121.223 -0.272 0.000 1.988 356 L HA 0.231 4.570 4.340 -0.001 0.000 0.207 356 L C 1.257 177.942 176.870 -0.308 0.000 1.071 356 L CA 1.032 55.717 54.840 -0.257 0.000 0.744 356 L CB -0.876 40.961 42.059 -0.370 0.000 0.893 356 L HN 0.767 nan 8.230 nan 0.000 0.433 357 G N -1.054 107.519 108.800 -0.377 0.000 2.600 357 G HA2 0.576 4.536 3.960 -0.001 0.000 0.293 357 G HA3 0.576 4.536 3.960 -0.001 0.000 0.293 357 G C -1.963 172.874 174.900 -0.106 0.000 1.408 357 G CA -0.410 44.524 45.100 -0.276 0.000 0.782 357 G HN 0.234 nan 8.290 nan 0.000 0.482 358 Q N -0.400 119.438 119.800 0.064 0.000 2.426 358 Q HA 0.735 5.075 4.340 -0.001 0.000 0.278 358 Q C -2.163 173.897 176.000 0.100 0.000 1.007 358 Q CA -1.012 54.858 55.803 0.113 0.000 0.850 358 Q CB 3.136 31.845 28.738 -0.049 0.000 1.427 358 Q HN 0.422 nan 8.270 nan 0.000 0.391 359 D N 0.240 120.611 120.400 -0.049 0.000 2.710 359 D HA 0.317 4.956 4.640 -0.001 0.000 0.276 359 D C -1.169 174.788 176.300 -0.571 0.000 1.267 359 D CA -0.406 53.411 54.000 -0.305 0.000 0.772 359 D CB 2.717 43.316 40.800 -0.334 0.000 1.299 359 D HN 0.556 nan 8.370 nan 0.000 0.421 360 T N 1.097 115.293 114.554 -0.597 0.000 2.806 360 T HA 0.606 4.955 4.350 -0.001 0.000 0.290 360 T C -0.567 173.730 174.700 -0.671 0.000 0.966 360 T CA -0.017 61.808 62.100 -0.458 0.000 1.060 360 T CB 0.135 68.862 68.868 -0.235 0.000 0.927 360 T HN 0.107 nan 8.240 nan 0.000 0.485 361 F N 0.971 120.858 119.950 -0.106 0.000 2.613 361 F HA 0.461 4.988 4.527 -0.001 0.000 0.314 361 F C -0.555 175.246 175.800 0.003 0.000 1.075 361 F CA -1.374 56.575 58.000 -0.084 0.000 0.945 361 F CB 1.583 40.471 39.000 -0.187 0.000 1.310 361 F HN 0.489 nan 8.300 nan 0.000 0.467 362 W N 3.774 125.121 121.300 0.077 0.000 2.335 362 W HA 0.626 5.285 4.660 -0.000 0.000 0.307 362 W C -1.771 174.705 176.519 -0.072 0.000 1.117 362 W CA -0.718 56.618 57.345 -0.015 0.000 1.228 362 W CB 1.464 30.908 29.460 -0.026 0.000 1.240 362 W HN 0.147 nan 8.180 nan 0.000 0.468 363 V N 7.224 126.860 119.914 -0.464 0.000 2.275 363 V HA 0.117 4.236 4.120 -0.001 0.000 0.272 363 V C 0.573 176.429 176.094 -0.397 0.000 1.028 363 V CA -0.183 61.883 62.300 -0.390 0.000 0.810 363 V CB 0.826 32.375 31.823 -0.455 0.000 1.043 363 V HN 0.513 nan 8.190 nan 0.000 0.453 364 T N 3.922 118.349 114.554 -0.212 0.000 2.770 364 T HA 0.647 4.997 4.350 -0.001 0.000 0.281 364 T C -0.207 174.399 174.700 -0.156 0.000 0.981 364 T CA -0.638 61.382 62.100 -0.135 0.000 0.955 364 T CB 0.835 69.703 68.868 -0.001 0.000 1.060 364 T HN 0.910 nan 8.240 nan 0.000 0.531 365 E N -0.877 119.242 120.200 -0.134 0.000 2.584 365 E HA 0.308 4.658 4.350 -0.001 0.000 0.295 365 E C -3.272 173.259 176.600 -0.114 0.000 1.109 365 E CA -1.634 54.674 56.400 -0.154 0.000 0.900 365 E CB 0.540 30.084 29.700 -0.260 0.000 1.195 365 E HN 0.354 nan 8.360 nan 0.000 0.433 375 R N 0.652 121.117 120.500 -0.058 0.000 2.470 375 R HA 0.315 4.655 4.340 -0.001 0.000 0.296 375 R C 0.586 176.777 176.300 -0.183 0.000 1.187 375 R CA -0.237 55.805 56.100 -0.096 0.000 1.310 375 R CB 0.720 30.948 30.300 -0.119 0.000 1.369 375 R HN 0.977 nan 8.270 nan 0.000 0.733 376 G N 2.443 111.165 108.800 -0.129 0.000 2.349 376 G HA2 0.039 3.999 3.960 -0.001 0.000 0.232 376 G HA3 0.039 3.999 3.960 -0.001 0.000 0.232 376 G C 0.086 174.408 174.900 -0.963 0.000 1.240 376 G CA 0.050 44.872 45.100 -0.464 0.000 0.870 376 G HN 0.440 nan 8.290 nan 0.000 0.528 377 R N 1.686 121.164 120.500 -1.704 0.000 2.678 377 R HA 0.228 4.568 4.340 -0.001 0.000 0.267 377 R C -1.172 174.638 176.300 -0.816 0.000 1.173 377 R CA -0.806 54.689 56.100 -1.009 0.000 1.061 377 R CB 0.838 30.824 30.300 -0.524 0.000 1.262 377 R HN 0.592 nan 8.270 nan 0.000 0.427 378 E N 3.972 123.924 120.200 -0.413 0.000 2.257 378 E HA 0.200 4.550 4.350 -0.001 0.000 0.278 378 E C -0.820 175.730 176.600 -0.082 0.000 1.049 378 E CA -0.380 55.977 56.400 -0.072 0.000 0.876 378 E CB 0.757 30.526 29.700 0.114 0.000 1.035 378 E HN 0.392 nan 8.360 nan 0.000 0.419 379 R N 3.512 123.979 120.500 -0.055 0.000 2.698 379 R HA 0.341 4.680 4.340 -0.001 0.000 0.275 379 R C -1.021 175.256 176.300 -0.038 0.000 1.001 379 R CA -1.130 54.950 56.100 -0.034 0.000 0.896 379 R CB 1.662 31.939 30.300 -0.038 0.000 1.218 379 R HN 0.457 nan 8.270 nan 0.000 0.462 380 R N 1.084 121.527 120.500 -0.095 0.000 2.229 380 R HA 0.336 4.676 4.340 -0.001 0.000 0.328 380 R C -0.951 175.111 176.300 -0.397 0.000 1.009 380 R CA -0.290 55.628 56.100 -0.303 0.000 0.864 380 R CB 0.908 30.940 30.300 -0.446 0.000 1.085 380 R HN 0.330 nan 8.270 nan 0.000 0.453 381 V N 6.728 126.437 119.914 -0.342 0.000 2.328 381 V HA 0.380 4.500 4.120 -0.001 0.000 0.278 381 V C -0.330 175.616 176.094 -0.247 0.000 1.021 381 V CA -0.530 61.629 62.300 -0.235 0.000 0.838 381 V CB 0.488 32.287 31.823 -0.040 0.000 0.999 381 V HN 0.589 nan 8.190 nan 0.000 0.447 382 F N 4.973 124.890 119.950 -0.054 0.000 2.375 382 F HA 0.607 5.134 4.527 -0.001 0.000 0.333 382 F C -0.005 175.764 175.800 -0.052 0.000 1.104 382 F CA -0.626 57.312 58.000 -0.103 0.000 1.149 382 F CB 1.534 40.428 39.000 -0.177 0.000 1.190 382 F HN 0.346 nan 8.300 nan 0.000 0.533 383 L N 4.553 125.756 121.223 -0.033 0.000 2.377 383 L HA 0.552 4.891 4.340 -0.001 0.000 0.270 383 L C -1.653 175.032 176.870 -0.307 0.000 0.991 383 L CA -0.526 54.237 54.840 -0.128 0.000 0.851 383 L CB 0.061 41.884 42.059 -0.392 0.000 1.218 383 L HN 0.391 nan 8.230 nan 0.000 0.420 384 F N 1.897 121.828 119.950 -0.030 0.000 2.461 384 F HA 0.459 4.986 4.527 -0.000 0.000 0.332 384 F C 1.549 177.335 175.800 -0.024 0.000 1.073 384 F CA -0.455 57.528 58.000 -0.029 0.000 1.017 384 F CB 0.946 39.937 39.000 -0.015 0.000 1.301 384 F HN 0.512 nan 8.300 nan 0.000 0.492 385 E N -0.431 119.893 120.200 0.207 0.000 2.204 385 E HA -0.185 4.165 4.350 -0.001 0.000 0.195 385 E C 1.275 177.925 176.600 0.084 0.000 0.990 385 E CA 1.159 57.624 56.400 0.108 0.000 0.821 385 E CB -0.034 29.712 29.700 0.078 0.000 0.750 385 E HN 0.614 nan 8.360 nan 0.000 0.477 386 Q N -0.471 119.391 119.800 0.103 0.000 2.317 386 Q HA 0.299 4.639 4.340 -0.001 0.000 0.220 386 Q C 0.312 176.355 176.000 0.072 0.000 0.873 386 Q CA 0.095 55.931 55.803 0.054 0.000 0.936 386 Q CB 1.320 30.066 28.738 0.013 0.000 1.105 386 Q HN 0.153 nan 8.270 nan 0.000 0.520 387 I N 0.326 120.969 120.570 0.122 0.000 2.947 387 I HA 0.299 4.469 4.170 -0.001 0.000 0.301 387 I C -1.878 174.344 176.117 0.175 0.000 1.453 387 I CA -1.167 60.205 61.300 0.119 0.000 0.984 387 I CB 2.384 40.424 38.000 0.068 0.000 1.333 387 I HN -0.023 nan 8.210 nan 0.000 0.475 388 I N 4.077 124.699 120.570 0.087 0.000 2.498 388 I HA 0.604 4.774 4.170 -0.001 0.000 0.290 388 I C -1.536 174.500 176.117 -0.135 0.000 1.032 388 I CA -0.611 60.700 61.300 0.018 0.000 1.073 388 I CB 1.894 39.869 38.000 -0.041 0.000 1.251 388 I HN 0.365 nan 8.210 nan 0.000 0.426 389 I N 5.412 125.931 120.570 -0.086 0.000 2.441 389 I HA 0.445 4.615 4.170 -0.001 0.000 0.295 389 I C -0.923 175.025 176.117 -0.282 0.000 0.994 389 I CA -0.538 60.699 61.300 -0.105 0.000 1.144 389 I CB 2.013 40.063 38.000 0.083 0.000 1.314 389 I HN 0.483 nan 8.210 nan 0.000 0.445 390 F N 3.591 123.456 119.950 -0.142 0.000 2.420 390 F HA 0.486 5.012 4.527 -0.001 0.000 0.342 390 F C 0.387 176.080 175.800 -0.178 0.000 1.113 390 F CA -0.208 57.673 58.000 -0.198 0.000 1.059 390 F CB 1.720 40.544 39.000 -0.294 0.000 1.128 390 F HN 0.309 nan 8.300 nan 0.000 0.475 391 S N 1.573 117.314 115.700 0.067 0.000 2.546 391 S HA 0.237 4.707 4.470 -0.001 0.000 0.274 391 S C -1.197 173.458 174.600 0.092 0.000 1.121 391 S CA -0.920 57.333 58.200 0.088 0.000 0.887 391 S CB 2.059 65.362 63.200 0.172 0.000 1.094 391 S HN 0.627 nan 8.310 nan 0.000 0.474 392 E N 1.631 121.914 120.200 0.139 0.000 2.167 392 E HA 0.582 4.932 4.350 -0.001 0.000 0.284 392 E C -0.340 176.391 176.600 0.219 0.000 1.016 392 E CA -0.586 55.888 56.400 0.122 0.000 0.817 392 E CB 0.855 30.598 29.700 0.071 0.000 1.080 392 E HN 0.699 nan 8.360 nan 0.000 0.397 393 A N 4.794 127.737 122.820 0.206 0.000 2.388 393 A HA 0.355 4.675 4.320 -0.001 0.000 0.257 393 A C -0.333 177.270 177.584 0.031 0.000 1.095 393 A CA -0.307 51.843 52.037 0.189 0.000 0.791 393 A CB 0.251 19.366 19.000 0.193 0.000 1.029 393 A HN 0.734 nan 8.150 nan 0.000 0.489 394 L N 3.555 124.730 121.223 -0.079 0.000 2.556 394 L HA 0.377 4.716 4.340 -0.001 0.000 0.243 394 L C 0.982 177.805 176.870 -0.078 0.000 1.331 394 L CA -0.544 54.258 54.840 -0.063 0.000 0.927 394 L CB 0.580 42.602 42.059 -0.062 0.000 1.219 394 L HN 0.868 nan 8.230 nan 0.000 0.490 405 G N -0.846 107.628 108.800 -0.545 0.000 2.397 405 G HA2 0.442 4.402 3.960 -0.001 0.000 0.453 405 G HA3 0.442 4.402 3.960 -0.001 0.000 0.453 405 G C -2.001 172.597 174.900 -0.504 0.000 1.579 405 G CA -0.919 43.939 45.100 -0.404 0.000 0.906 405 G HN 0.384 nan 8.290 nan 0.000 0.675 406 Y N -0.475 119.894 120.300 0.114 0.000 2.602 406 Y HA 0.805 5.355 4.550 -0.001 0.000 0.342 406 Y C 0.580 176.565 175.900 0.141 0.000 1.029 406 Y CA -0.792 57.395 58.100 0.145 0.000 1.080 406 Y CB 2.483 41.090 38.460 0.244 0.000 1.284 406 Y HN 1.063 nan 8.280 nan 0.000 0.485 407 V N -1.027 119.084 119.914 0.330 0.000 2.709 407 V HA 0.540 4.659 4.120 -0.001 0.000 0.308 407 V C -1.373 174.886 176.094 0.276 0.000 1.062 407 V CA -1.174 61.280 62.300 0.256 0.000 0.901 407 V CB 1.457 33.385 31.823 0.174 0.000 1.003 407 V HN 0.751 nan 8.190 nan 0.000 0.425 408 Y N 4.542 124.945 120.300 0.172 0.000 2.411 408 Y HA 0.516 5.065 4.550 -0.000 0.000 0.333 408 Y C 0.953 176.943 175.900 0.150 0.000 1.186 408 Y CA 0.358 58.559 58.100 0.168 0.000 1.381 408 Y CB 1.303 39.889 38.460 0.210 0.000 1.273 408 Y HN 0.825 nan 8.280 nan 0.000 0.546 409 K N 2.990 123.055 120.400 -0.558 0.000 2.625 409 K HA 0.245 4.565 4.320 -0.001 0.000 0.202 409 K C -0.653 175.643 176.600 -0.505 0.000 1.412 409 K CA 0.035 56.114 56.287 -0.347 0.000 0.989 409 K CB 0.263 32.673 32.500 -0.150 0.000 1.682 409 K HN 0.702 nan 8.250 nan 0.000 0.496 410 N N -0.050 118.306 118.700 -0.574 0.000 2.416 410 N HA 0.322 5.061 4.740 -0.001 0.000 0.276 410 N C -1.431 173.997 175.510 -0.138 0.000 1.261 410 N CA -0.491 52.414 53.050 -0.241 0.000 0.790 410 N CB 2.389 40.892 38.487 0.026 0.000 1.554 410 N HN 0.060 nan 8.380 nan 0.000 0.481 411 S N -0.074 115.722 115.700 0.159 0.000 2.667 411 S HA 0.760 5.230 4.470 -0.001 0.000 0.292 411 S C -1.212 173.476 174.600 0.146 0.000 1.126 411 S CA -0.708 57.600 58.200 0.181 0.000 0.881 411 S CB 1.274 64.721 63.200 0.412 0.000 1.132 411 S HN 0.444 nan 8.310 nan 0.000 0.492 412 I N 0.910 121.530 120.570 0.084 0.000 2.563 412 I HA 0.319 4.488 4.170 -0.001 0.000 0.285 412 I C -0.552 175.626 176.117 0.102 0.000 1.123 412 I CA -0.553 60.817 61.300 0.117 0.000 1.059 412 I CB 2.126 40.191 38.000 0.108 0.000 1.229 412 I HN 0.595 nan 8.210 nan 0.000 0.442 413 K N 3.621 124.092 120.400 0.117 0.000 2.326 413 K HA 0.224 4.544 4.320 -0.001 0.000 0.275 413 K C 0.974 177.626 176.600 0.086 0.000 1.018 413 K CA -0.298 56.048 56.287 0.098 0.000 0.962 413 K CB 2.118 34.673 32.500 0.092 0.000 0.953 413 K HN 0.382 nan 8.250 nan 0.000 0.475 414 V N 1.756 121.714 119.914 0.074 0.000 2.720 414 V HA -0.224 3.896 4.120 -0.001 0.000 0.256 414 V C 2.285 178.415 176.094 0.061 0.000 1.082 414 V CA 1.915 64.255 62.300 0.067 0.000 1.101 414 V CB -0.303 31.552 31.823 0.054 0.000 0.693 414 V HN 0.877 nan 8.190 nan 0.000 0.479 415 S N -0.265 115.470 115.700 0.058 0.000 2.469 415 S HA -0.173 4.296 4.470 -0.001 0.000 0.238 415 S C 1.398 176.037 174.600 0.066 0.000 0.998 415 S CA 1.478 59.713 58.200 0.058 0.000 0.957 415 S CB -0.387 62.844 63.200 0.052 0.000 0.764 415 S HN 0.868 nan 8.310 nan 0.000 0.514 416 C N 0.387 119.733 119.300 0.076 0.000 3.226 416 C HA 0.608 5.068 4.460 -0.001 0.000 0.258 416 C C -0.197 174.850 174.990 0.094 0.000 1.688 416 C CA -1.479 57.588 59.018 0.081 0.000 1.774 416 C CB -1.776 26.014 27.740 0.084 0.000 3.167 416 C HN 0.428 nan 8.230 nan 0.000 0.509 417 L N 2.744 124.023 121.223 0.093 0.000 2.417 417 L HA 0.795 5.134 4.340 -0.001 0.000 0.268 417 L C 0.336 177.267 176.870 0.102 0.000 1.158 417 L CA 0.610 55.514 54.840 0.107 0.000 0.819 417 L CB 0.796 42.915 42.059 0.101 0.000 1.112 417 L HN 0.521 nan 8.230 nan 0.000 0.458 418 G N 3.878 112.750 108.800 0.119 0.000 2.690 418 G HA2 0.609 4.569 3.960 -0.001 0.000 0.293 418 G HA3 0.609 4.569 3.960 -0.001 0.000 0.293 418 G C -2.338 172.641 174.900 0.131 0.000 1.399 418 G CA -0.535 44.629 45.100 0.108 0.000 0.890 418 G HN 0.799 nan 8.290 nan 0.000 0.485 419 L N -0.294 120.999 121.223 0.115 0.000 2.482 419 L HA 0.843 5.182 4.340 -0.001 0.000 0.263 419 L C -1.051 175.886 176.870 0.113 0.000 0.957 419 L CA -0.658 54.263 54.840 0.137 0.000 0.836 419 L CB 2.399 44.523 42.059 0.108 0.000 1.324 419 L HN 0.658 nan 8.230 nan 0.000 0.406 420 E N 3.116 123.401 120.200 0.140 0.000 2.283 420 E HA 0.649 4.999 4.350 -0.001 0.000 0.258 420 E C -1.009 175.680 176.600 0.149 0.000 0.893 420 E CA -0.594 55.873 56.400 0.113 0.000 0.798 420 E CB 1.487 31.243 29.700 0.093 0.000 1.242 420 E HN 0.958 nan 8.360 nan 0.000 0.414 421 G N 2.703 111.572 108.800 0.116 0.000 2.434 421 G HA2 0.253 4.213 3.960 -0.001 0.000 0.330 421 G HA3 0.253 4.213 3.960 -0.001 0.000 0.330 421 G C 0.022 174.991 174.900 0.115 0.000 1.155 421 G CA -0.503 44.677 45.100 0.133 0.000 0.917 421 G HN 0.767 nan 8.290 nan 0.000 0.493 422 N N -0.668 118.113 118.700 0.135 0.000 2.754 422 N HA -0.148 4.592 4.740 -0.001 0.000 0.248 422 N C 0.422 175.981 175.510 0.082 0.000 1.093 422 N CA 0.313 53.423 53.050 0.101 0.000 0.699 422 N CB -0.919 37.610 38.487 0.070 0.000 1.016 422 N HN 0.485 nan 8.380 nan 0.000 0.552 423 L N 1.268 122.546 121.223 0.092 0.000 2.742 423 L HA -0.180 4.160 4.340 -0.001 0.000 0.297 423 L C 1.166 178.062 176.870 0.044 0.000 1.238 423 L CA 1.234 56.111 54.840 0.062 0.000 0.895 423 L CB 0.183 42.270 42.059 0.047 0.000 1.166 423 L HN 0.346 nan 8.230 nan 0.000 0.494 424 Q N 3.674 123.495 119.800 0.035 0.000 2.369 424 Q HA -0.309 4.030 4.340 -0.001 0.000 0.365 424 Q C 1.143 177.159 176.000 0.027 0.000 1.305 424 Q CA 0.944 56.763 55.803 0.026 0.000 1.129 424 Q CB -1.324 27.425 28.738 0.019 0.000 1.338 424 Q HN 1.120 nan 8.270 nan 0.000 0.370 425 G N -0.102 108.718 108.800 0.032 0.000 2.336 425 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.233 425 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.233 425 G C -0.060 174.862 174.900 0.036 0.000 1.053 425 G CA 0.136 45.254 45.100 0.030 0.000 0.625 425 G HN 0.528 nan 8.290 nan 0.000 0.511 426 D N 1.910 122.335 120.400 0.040 0.000 2.343 426 D HA 0.371 5.010 4.640 -0.001 0.000 0.255 426 D C -0.765 175.575 176.300 0.066 0.000 1.187 426 D CA -1.344 52.683 54.000 0.045 0.000 0.875 426 D CB 1.535 42.358 40.800 0.038 0.000 1.136 426 D HN 0.119 nan 8.370 nan 0.000 0.469 427 P HA -0.054 nan 4.420 nan 0.000 0.218 427 P C 1.328 178.699 177.300 0.118 0.000 1.149 427 P CA 0.542 63.691 63.100 0.082 0.000 0.817 427 P CB 0.303 32.042 31.700 0.066 0.000 0.785 428 C N -1.227 118.137 119.300 0.107 0.000 2.562 428 C HA 0.158 4.618 4.460 -0.001 0.000 0.266 428 C C 1.157 176.238 174.990 0.152 0.000 1.382 428 C CA 0.010 59.110 59.018 0.136 0.000 1.742 428 C CB -1.508 26.287 27.740 0.093 0.000 1.812 428 C HN 0.116 nan 8.230 nan 0.000 0.559 429 R N 0.064 120.639 120.500 0.125 0.000 2.494 429 R HA 0.610 4.949 4.340 -0.001 0.000 0.305 429 R C -0.722 175.674 176.300 0.160 0.000 0.959 429 R CA -0.232 55.903 56.100 0.059 0.000 0.864 429 R CB 1.294 31.604 30.300 0.018 0.000 1.159 429 R HN 0.356 nan 8.270 nan 0.000 0.446 430 F N -0.361 119.566 119.950 -0.038 0.000 2.726 430 F HA 0.922 5.449 4.527 -0.001 0.000 0.324 430 F C -1.312 174.471 175.800 -0.028 0.000 1.140 430 F CA -1.547 56.438 58.000 -0.025 0.000 0.964 430 F CB 1.268 40.254 39.000 -0.023 0.000 1.399 430 F HN 0.483 nan 8.300 nan 0.000 0.491 431 A N 1.332 124.255 122.820 0.172 0.000 2.414 431 A HA 0.841 5.161 4.320 -0.001 0.000 0.306 431 A C -1.764 175.961 177.584 0.235 0.000 1.054 431 A CA -0.825 51.260 52.037 0.080 0.000 0.724 431 A CB 1.441 20.481 19.000 0.066 0.000 1.267 431 A HN 0.822 nan 8.150 nan 0.000 0.418 432 L N 1.022 122.377 121.223 0.221 0.000 2.365 432 L HA 0.689 5.029 4.340 -0.001 0.000 0.273 432 L C -0.015 177.023 176.870 0.280 0.000 1.000 432 L CA -0.484 54.523 54.840 0.278 0.000 0.819 432 L CB 2.353 44.603 42.059 0.319 0.000 1.284 432 L HN 0.714 nan 8.230 nan 0.000 0.418 433 T N 0.829 115.517 114.554 0.224 0.000 2.861 433 T HA 0.394 4.743 4.350 -0.001 0.000 0.287 433 T C -0.826 173.986 174.700 0.187 0.000 1.003 433 T CA -0.360 61.853 62.100 0.188 0.000 0.977 433 T CB 1.540 70.480 68.868 0.120 0.000 0.996 433 T HN 0.530 nan 8.240 nan 0.000 0.448 434 S N 4.362 120.179 115.700 0.194 0.000 2.594 434 S HA 0.542 5.012 4.470 -0.001 0.000 0.322 434 S C -0.491 174.180 174.600 0.119 0.000 1.085 434 S CA -0.799 57.504 58.200 0.172 0.000 1.116 434 S CB 0.209 63.546 63.200 0.228 0.000 0.979 434 S HN 0.720 nan 8.310 nan 0.000 0.465 435 R N 3.743 124.300 120.500 0.095 0.000 2.320 435 R HA 0.582 4.921 4.340 -0.001 0.000 0.319 435 R C 0.183 176.523 176.300 0.066 0.000 0.969 435 R CA -0.376 55.767 56.100 0.071 0.000 0.857 435 R CB 0.821 31.157 30.300 0.059 0.000 1.160 435 R HN 0.727 nan 8.270 nan 0.000 0.491 436 G N 2.635 111.472 108.800 0.062 0.000 2.509 436 G HA2 0.388 4.347 3.960 -0.001 0.000 0.328 436 G HA3 0.388 4.347 3.960 -0.001 0.000 0.328 436 G C -1.631 173.295 174.900 0.044 0.000 1.194 436 G CA -1.085 44.049 45.100 0.057 0.000 0.967 436 G HN 0.502 nan 8.290 nan 0.000 0.488 437 P HA 0.041 nan 4.420 nan 0.000 0.220 437 P C 0.779 178.096 177.300 0.028 0.000 1.152 437 P CA 1.119 64.238 63.100 0.031 0.000 0.812 437 P CB 0.619 32.337 31.700 0.029 0.000 0.792 438 E N -0.439 119.779 120.200 0.031 0.000 2.332 438 E HA 0.196 4.545 4.350 -0.001 0.000 0.202 438 E C 1.406 178.024 176.600 0.031 0.000 0.877 438 E CA 0.052 56.469 56.400 0.028 0.000 0.979 438 E CB -0.135 29.581 29.700 0.026 0.000 0.969 438 E HN 0.130 nan 8.360 nan 0.000 0.495 439 G N 1.103 109.926 108.800 0.040 0.000 2.580 439 G HA2 0.409 4.369 3.960 -0.001 0.000 0.278 439 G HA3 0.409 4.369 3.960 -0.001 0.000 0.278 439 G C 0.371 175.295 174.900 0.040 0.000 1.212 439 G CA -0.048 45.079 45.100 0.044 0.000 0.939 439 G HN 0.135 nan 8.290 nan 0.000 0.513 440 G N -1.463 107.360 108.800 0.038 0.000 2.489 440 G HA2 0.445 4.404 3.960 -0.001 0.000 0.271 440 G HA3 0.445 4.404 3.960 -0.001 0.000 0.271 440 G C -0.261 174.659 174.900 0.034 0.000 1.427 440 G CA -0.717 44.400 45.100 0.029 0.000 1.057 440 G HN 0.634 nan 8.290 nan 0.000 0.532 441 I N 0.753 121.335 120.570 0.020 0.000 2.390 441 I HA 0.259 4.429 4.170 -0.001 0.000 0.283 441 I C -0.545 175.568 176.117 -0.006 0.000 1.016 441 I CA -0.516 60.796 61.300 0.021 0.000 1.151 441 I CB 1.549 39.558 38.000 0.015 0.000 1.293 441 I HN 0.245 nan 8.210 nan 0.000 0.458 442 Q N 5.979 125.784 119.800 0.009 0.000 2.226 442 Q HA 0.602 4.942 4.340 -0.001 0.000 0.256 442 Q C -0.589 175.357 176.000 -0.089 0.000 0.962 442 Q CA -0.741 55.010 55.803 -0.086 0.000 0.887 442 Q CB 3.130 31.865 28.738 -0.005 0.000 1.282 442 Q HN 0.556 nan 8.270 nan 0.000 0.449 443 R N 1.703 122.024 120.500 -0.299 0.000 2.549 443 R HA 0.324 4.664 4.340 -0.001 0.000 0.291 443 R C -1.790 174.344 176.300 -0.276 0.000 1.164 443 R CA -0.268 55.740 56.100 -0.152 0.000 0.973 443 R CB 0.896 31.149 30.300 -0.077 0.000 1.210 443 R HN 0.543 nan 8.270 nan 0.000 0.422 444 Y N 2.471 122.739 120.300 -0.053 0.000 2.335 444 Y HA 0.362 4.912 4.550 -0.001 0.000 0.338 444 Y C 0.091 175.887 175.900 -0.174 0.000 0.977 444 Y CA -0.929 57.077 58.100 -0.157 0.000 1.114 444 Y CB 2.167 40.482 38.460 -0.242 0.000 1.182 444 Y HN 0.116 nan 8.280 nan 0.000 0.463 445 V N 5.865 125.727 119.914 -0.086 0.000 2.334 445 V HA 0.234 4.354 4.120 -0.001 0.000 0.267 445 V C -0.082 175.840 176.094 -0.286 0.000 1.040 445 V CA -0.619 61.583 62.300 -0.164 0.000 0.866 445 V CB 0.380 32.144 31.823 -0.099 0.000 1.019 445 V HN 0.607 nan 8.190 nan 0.000 0.468 446 L N 5.343 126.206 121.223 -0.600 0.000 2.265 446 L HA 0.478 4.817 4.340 -0.001 0.000 0.288 446 L C 0.186 176.672 176.870 -0.641 0.000 1.058 446 L CA 0.174 54.532 54.840 -0.803 0.000 0.809 446 L CB 1.066 42.178 42.059 -1.578 0.000 1.179 446 L HN 0.643 nan 8.230 nan 0.000 0.429 447 Q N 2.921 122.618 119.800 -0.173 0.000 2.316 447 Q HA 0.705 5.044 4.340 -0.001 0.000 0.264 447 Q C -0.943 175.193 176.000 0.225 0.000 0.987 447 Q CA -0.588 55.226 55.803 0.019 0.000 0.852 447 Q CB 2.032 30.825 28.738 0.092 0.000 1.287 447 Q HN 0.750 nan 8.270 nan 0.000 0.448 448 A N 2.541 125.520 122.820 0.265 0.000 2.269 448 A HA 0.788 5.107 4.320 -0.001 0.000 0.327 448 A C 0.197 177.859 177.584 0.131 0.000 1.112 448 A CA 0.171 52.415 52.037 0.345 0.000 0.865 448 A CB 0.964 20.240 19.000 0.460 0.000 1.227 448 A HN 0.973 nan 8.150 nan 0.000 0.498 449 A N -0.164 122.679 122.820 0.038 0.000 1.832 449 A HA 0.178 4.498 4.320 -0.001 0.000 0.214 449 A C 0.796 178.392 177.584 0.020 0.000 1.242 449 A CA 1.473 53.511 52.037 0.002 0.000 0.603 449 A CB -0.597 18.376 19.000 -0.045 0.000 0.902 449 A HN 0.764 nan 8.150 nan 0.000 0.455 450 D N -0.506 119.905 120.400 0.020 0.000 2.317 450 D HA 0.341 4.981 4.640 -0.001 0.000 0.252 450 D C -1.899 174.445 176.300 0.074 0.000 1.174 450 D CA -2.192 51.830 54.000 0.037 0.000 0.866 450 D CB 1.275 42.092 40.800 0.027 0.000 1.127 450 D HN -0.067 nan 8.370 nan 0.000 0.467 451 P HA -0.123 nan 4.420 nan 0.000 0.217 451 P C 0.813 178.176 177.300 0.105 0.000 1.148 451 P CA 1.248 64.404 63.100 0.093 0.000 0.828 451 P CB 0.132 31.872 31.700 0.067 0.000 0.783 452 A N -1.383 121.489 122.820 0.086 0.000 2.172 452 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 452 A C 2.117 179.774 177.584 0.123 0.000 1.154 452 A CA 0.927 53.018 52.037 0.089 0.000 0.701 452 A CB -1.347 17.692 19.000 0.065 0.000 0.789 452 A HN 0.169 nan 8.150 nan 0.000 0.465 453 I N -1.861 118.796 120.570 0.145 0.000 2.585 453 I HA -0.093 4.077 4.170 -0.001 0.000 0.254 453 I C 2.684 179.000 176.117 0.330 0.000 1.129 453 I CA 0.947 62.376 61.300 0.215 0.000 1.455 453 I CB -0.092 37.985 38.000 0.128 0.000 1.111 453 I HN 0.402 nan 8.210 nan 0.000 0.433 454 S N 0.430 116.309 115.700 0.298 0.000 2.344 454 S HA -0.229 4.241 4.470 -0.001 0.000 0.217 454 S C 2.028 176.741 174.600 0.189 0.000 1.033 454 S CA 1.467 59.868 58.200 0.334 0.000 1.017 454 S CB -0.112 63.282 63.200 0.323 0.000 0.941 454 S HN 0.326 nan 8.310 nan 0.000 0.430 455 Q N 0.837 120.724 119.800 0.146 0.000 2.112 455 Q HA -0.138 4.202 4.340 -0.001 0.000 0.206 455 Q C 2.482 178.537 176.000 0.092 0.000 0.987 455 Q CA 1.670 57.526 55.803 0.089 0.000 0.858 455 Q CB -1.053 27.732 28.738 0.079 0.000 0.905 455 Q HN 0.646 nan 8.270 nan 0.000 0.420 456 A N -0.003 122.905 122.820 0.146 0.000 1.873 456 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 456 A C 1.882 179.552 177.584 0.143 0.000 1.193 456 A CA 1.722 53.845 52.037 0.143 0.000 0.629 456 A CB -1.226 17.880 19.000 0.176 0.000 0.826 456 A HN 0.461 nan 8.150 nan 0.000 0.447 457 W N -0.195 121.077 121.300 -0.048 0.000 2.355 457 W HA -0.088 4.571 4.660 -0.001 0.000 0.309 457 W C 2.158 178.528 176.519 -0.247 0.000 1.206 457 W CA 1.338 58.605 57.345 -0.131 0.000 1.284 457 W CB -0.613 28.745 29.460 -0.171 0.000 1.145 457 W HN 0.311 nan 8.180 nan 0.000 0.502 458 I N 0.355 120.835 120.570 -0.150 0.000 2.091 458 I HA -0.427 3.743 4.170 -0.001 0.000 0.239 458 I C 2.505 178.585 176.117 -0.061 0.000 1.061 458 I CA 2.058 63.242 61.300 -0.193 0.000 1.317 458 I CB -0.888 37.021 38.000 -0.151 0.000 1.031 458 I HN -0.091 nan 8.210 nan 0.000 0.401 459 K N 0.096 120.484 120.400 -0.019 0.000 2.059 459 K HA -0.327 3.993 4.320 -0.001 0.000 0.212 459 K C 2.261 178.848 176.600 -0.022 0.000 1.050 459 K CA 2.271 58.552 56.287 -0.011 0.000 0.927 459 K CB -0.280 32.226 32.500 0.009 0.000 0.714 459 K HN 0.403 nan 8.250 nan 0.000 0.447 460 H N -0.724 118.289 119.070 -0.094 0.000 2.363 460 H HA -0.016 4.540 4.556 -0.001 0.000 0.301 460 H C 1.811 177.069 175.328 -0.116 0.000 1.074 460 H CA 1.604 57.577 56.048 -0.125 0.000 1.354 460 H CB 0.277 29.913 29.762 -0.209 0.000 1.397 460 H HN 0.024 nan 8.280 nan 0.000 0.516 461 V N 0.456 120.395 119.914 0.042 0.000 2.379 461 V HA -0.187 3.932 4.120 -0.001 0.000 0.245 461 V C 2.589 178.684 176.094 0.000 0.000 1.044 461 V CA 1.449 63.766 62.300 0.029 0.000 1.036 461 V CB -0.969 30.882 31.823 0.047 0.000 0.664 461 V HN 0.632 nan 8.190 nan 0.000 0.453 462 A N -0.948 121.862 122.820 -0.017 0.000 2.131 462 A HA -0.287 4.032 4.320 -0.001 0.000 0.220 462 A C 2.173 179.736 177.584 -0.033 0.000 1.158 462 A CA 2.106 54.134 52.037 -0.015 0.000 0.665 462 A CB -0.384 18.606 19.000 -0.016 0.000 0.795 462 A HN 0.636 nan 8.150 nan 0.000 0.460 463 Q N -0.555 119.199 119.800 -0.076 0.000 2.107 463 Q HA 0.070 4.410 4.340 -0.001 0.000 0.195 463 Q C 1.892 177.833 176.000 -0.098 0.000 0.964 463 Q CA 0.783 56.518 55.803 -0.113 0.000 0.833 463 Q CB -0.157 28.447 28.738 -0.223 0.000 0.910 463 Q HN 0.633 nan 8.270 nan 0.000 0.465 464 I N 1.017 121.524 120.570 -0.106 0.000 2.236 464 I HA -0.362 3.808 4.170 -0.001 0.000 0.249 464 I C 2.102 178.209 176.117 -0.016 0.000 1.102 464 I CA 1.233 62.502 61.300 -0.052 0.000 1.365 464 I CB -0.352 37.650 38.000 0.003 0.000 1.051 464 I HN 0.320 nan 8.210 nan 0.000 0.420 465 L N 0.351 121.573 121.223 -0.001 0.000 2.005 465 L HA -0.222 4.118 4.340 -0.001 0.000 0.207 465 L C 2.667 179.548 176.870 0.019 0.000 1.072 465 L CA 1.579 56.431 54.840 0.019 0.000 0.744 465 L CB -0.601 41.475 42.059 0.028 0.000 0.895 465 L HN 0.241 nan 8.230 nan 0.000 0.433 466 E N 0.030 120.233 120.200 0.005 0.000 2.097 466 E HA -0.281 4.068 4.350 -0.001 0.000 0.196 466 E C 2.146 178.760 176.600 0.024 0.000 1.000 466 E CA 1.911 58.318 56.400 0.011 0.000 0.804 466 E CB 0.034 29.731 29.700 -0.005 0.000 0.740 466 E HN 0.561 nan 8.360 nan 0.000 0.454 467 S N -0.047 115.660 115.700 0.012 0.000 2.425 467 S HA -0.140 4.330 4.470 -0.001 0.000 0.225 467 S C 2.082 176.719 174.600 0.062 0.000 1.024 467 S CA 0.744 58.962 58.200 0.029 0.000 0.951 467 S CB -0.067 63.132 63.200 -0.002 0.000 0.796 467 S HN 0.296 nan 8.310 nan 0.000 0.498 468 Q N 2.400 122.228 119.800 0.046 0.000 2.119 468 Q HA -0.159 4.181 4.340 -0.001 0.000 0.201 468 Q C 2.259 178.335 176.000 0.127 0.000 0.972 468 Q CA 1.523 57.373 55.803 0.078 0.000 0.847 468 Q CB -0.182 28.580 28.738 0.039 0.000 0.903 468 Q HN 0.848 nan 8.270 nan 0.000 0.433 469 R N -0.657 119.891 120.500 0.081 0.000 2.276 469 R HA 0.002 4.341 4.340 -0.001 0.000 0.203 469 R C 1.087 177.417 176.300 0.050 0.000 1.017 469 R CA 1.148 57.286 56.100 0.063 0.000 1.010 469 R CB -0.044 30.283 30.300 0.045 0.000 0.900 469 R HN 0.080 nan 8.270 nan 0.000 0.469 470 D N 0.805 121.251 120.400 0.076 0.000 2.103 470 D HA -0.124 4.515 4.640 -0.001 0.000 0.199 470 D C 1.327 177.635 176.300 0.012 0.000 0.978 470 D CA 1.062 55.107 54.000 0.075 0.000 0.829 470 D CB -0.127 40.744 40.800 0.118 0.000 0.981 470 D HN 0.199 nan 8.370 nan 0.000 0.464 471 F N 1.162 121.075 119.950 -0.062 0.000 2.065 471 F HA -0.179 4.347 4.527 -0.001 0.000 0.298 471 F C 1.885 177.605 175.800 -0.133 0.000 1.112 471 F CA 1.404 59.353 58.000 -0.084 0.000 1.212 471 F CB -0.447 38.525 39.000 -0.046 0.000 0.975 471 F HN -0.051 nan 8.300 nan 0.000 0.476 472 L N 0.230 121.348 121.223 -0.174 0.000 2.012 472 L HA -0.293 4.047 4.340 -0.001 0.000 0.210 472 L C 2.406 179.074 176.870 -0.337 0.000 1.073 472 L CA 1.692 56.368 54.840 -0.274 0.000 0.748 472 L CB -1.023 41.000 42.059 -0.060 0.000 0.891 472 L HN 0.254 nan 8.230 nan 0.000 0.431 473 N N 0.033 118.556 118.700 -0.294 0.000 2.223 473 N HA -0.149 4.591 4.740 -0.001 0.000 0.185 473 N C 1.735 176.776 175.510 -0.781 0.000 1.016 473 N CA 1.482 54.308 53.050 -0.373 0.000 0.863 473 N CB 0.052 38.417 38.487 -0.203 0.000 0.983 473 N HN 0.334 nan 8.380 nan 0.000 0.429 474 A N 0.800 123.048 122.820 -0.955 0.000 1.970 474 A HA 0.046 4.366 4.320 -0.001 0.000 0.216 474 A C 2.356 179.600 177.584 -0.567 0.000 1.170 474 A CA 0.366 51.775 52.037 -1.047 0.000 0.645 474 A CB -0.370 18.235 19.000 -0.658 0.000 0.816 474 A HN 0.168 nan 8.150 nan 0.000 0.447 475 L N -0.738 120.137 121.223 -0.581 0.000 2.012 475 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 475 L C 2.631 179.336 176.870 -0.275 0.000 1.073 475 L CA 1.579 56.155 54.840 -0.439 0.000 0.748 475 L CB -0.655 41.111 42.059 -0.488 0.000 0.891 475 L HN 0.442 nan 8.230 nan 0.000 0.431 476 Q N -0.973 118.668 119.800 -0.264 0.000 2.488 476 Q HA -0.014 4.326 4.340 -0.001 0.000 0.211 476 Q C 0.321 176.252 176.000 -0.116 0.000 0.967 476 Q CA 0.456 56.163 55.803 -0.160 0.000 0.926 476 Q CB 0.287 28.946 28.738 -0.132 0.000 0.992 476 Q HN 0.263 nan 8.270 nan 0.000 0.506 477 S N -0.044 115.569 115.700 -0.146 0.000 2.593 477 S HA 0.145 4.615 4.470 -0.001 0.000 0.178 477 S C -2.167 172.464 174.600 0.053 0.000 1.114 477 S CA -0.650 57.546 58.200 -0.006 0.000 1.199 477 S CB 0.896 64.176 63.200 0.133 0.000 1.564 477 S HN 0.156 nan 8.310 nan 0.000 0.407 478 P HA 0.066 nan 4.420 nan 0.000 0.222 478 P C 1.304 178.648 177.300 0.074 0.000 1.153 478 P CA 0.617 63.719 63.100 0.004 0.000 0.798 478 P CB 0.023 31.701 31.700 -0.038 0.000 0.796 479 I N -0.217 120.391 120.570 0.064 0.000 2.439 479 I HA -0.171 3.998 4.170 -0.001 0.000 0.251 479 I C 2.184 178.341 176.117 0.065 0.000 1.139 479 I CA 1.282 62.614 61.300 0.053 0.000 1.438 479 I CB -0.790 37.229 38.000 0.032 0.000 1.085 479 I HN -0.103 nan 8.210 nan 0.000 0.427 480 E N 0.642 120.902 120.200 0.100 0.000 2.047 480 E HA -0.198 4.151 4.350 -0.001 0.000 0.191 480 E C 1.874 178.478 176.600 0.006 0.000 0.987 480 E CA 1.500 57.930 56.400 0.050 0.000 0.799 480 E CB -0.400 29.348 29.700 0.079 0.000 0.752 480 E HN 0.467 nan 8.360 nan 0.000 0.449 481 Y N 0.559 120.848 120.300 -0.018 0.000 2.561 481 Y HA 0.009 4.559 4.550 -0.000 0.000 0.291 481 Y C 1.866 177.762 175.900 -0.006 0.000 1.141 481 Y CA 0.661 58.752 58.100 -0.013 0.000 1.303 481 Y CB 0.338 38.785 38.460 -0.022 0.000 1.015 481 Y HN 0.011 nan 8.280 nan 0.000 0.547 482 Q N -0.583 119.287 119.800 0.117 0.000 2.384 482 Q HA 0.077 4.417 4.340 -0.001 0.000 0.207 482 Q C 1.871 177.887 176.000 0.028 0.000 0.904 482 Q CA 0.322 56.164 55.803 0.065 0.000 0.933 482 Q CB 0.183 28.954 28.738 0.056 0.000 1.077 482 Q HN 0.491 nan 8.270 nan 0.000 0.522 483 R N 0.416 120.922 120.500 0.010 0.000 2.062 483 R HA -0.020 4.320 4.340 -0.001 0.000 0.229 483 R C 2.330 178.614 176.300 -0.027 0.000 1.128 483 R CA 1.021 57.114 56.100 -0.012 0.000 0.960 483 R CB -0.122 30.163 30.300 -0.024 0.000 0.855 483 R HN 0.088 nan 8.270 nan 0.000 0.432 484 R N 1.109 121.577 120.500 -0.053 0.000 2.097 484 R HA -0.182 4.158 4.340 -0.001 0.000 0.236 484 R C 1.569 177.854 176.300 -0.025 0.000 1.135 484 R CA 1.791 57.851 56.100 -0.067 0.000 0.934 484 R CB -0.072 30.147 30.300 -0.134 0.000 0.846 484 R HN 0.130 nan 8.270 nan 0.000 0.431 485 E N 0.173 120.375 120.200 0.004 0.000 2.208 485 E HA -0.061 4.288 4.350 -0.001 0.000 0.193 485 E C 1.986 178.592 176.600 0.010 0.000 0.988 485 E CA 0.758 57.168 56.400 0.017 0.000 0.828 485 E CB -0.071 29.654 29.700 0.042 0.000 0.763 485 E HN 0.279 nan 8.360 nan 0.000 0.478 486 S N 0.919 116.623 115.700 0.008 0.000 2.423 486 S HA -0.091 4.378 4.470 -0.001 0.000 0.231 486 S C 1.697 176.297 174.600 -0.000 0.000 1.014 486 S CA 0.761 58.964 58.200 0.005 0.000 0.965 486 S CB 0.045 63.248 63.200 0.006 0.000 0.785 486 S HN 0.317 nan 8.310 nan 0.000 0.495 487 Q N -0.290 119.506 119.800 -0.007 0.000 2.408 487 Q HA 0.092 4.432 4.340 -0.001 0.000 0.205 487 Q C 1.736 177.730 176.000 -0.010 0.000 0.919 487 Q CA 0.608 56.406 55.803 -0.010 0.000 0.932 487 Q CB 0.024 28.752 28.738 -0.016 0.000 1.058 487 Q HN 0.390 nan 8.270 nan 0.000 0.517 488 T N 1.105 115.654 114.554 -0.008 0.000 2.770 488 T HA -0.094 4.255 4.350 -0.001 0.000 0.263 488 T C 1.615 176.312 174.700 -0.005 0.000 1.039 488 T CA 0.893 62.989 62.100 -0.007 0.000 1.142 488 T CB -0.135 68.731 68.868 -0.003 0.000 0.868 488 T HN 0.247 nan 8.240 nan 0.000 0.435 489 N N 1.529 120.228 118.700 -0.002 0.000 2.104 489 N HA -0.058 4.681 4.740 -0.001 0.000 0.190 489 N C 1.261 176.771 175.510 -0.001 0.000 1.024 489 N CA 1.120 54.169 53.050 -0.001 0.000 0.853 489 N CB -0.154 38.334 38.487 0.003 0.000 1.008 489 N HN 0.536 nan 8.380 nan 0.000 0.424 490 S N 0.000 115.700 115.700 -0.000 0.000 2.498 490 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 490 S CA 0.000 58.200 58.200 0.000 0.000 1.107 490 S CB 0.000 63.201 63.200 0.002 0.000 0.593 490 S HN 0.000 nan 8.310 nan 0.000 0.517