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 3fub_1_C DATA FIRST_RESID 150 DATA SEQUENCE KGNNcLDAAK AcNLDDTcKK YRSAYITPcT TSMSNEVcNR RKcHKALRQF DATA SEQUENCE FDKVPAKHSY GMLFcScRDI AcTERRRQTI VPVcSYEERE RPNcLSLQDS DATA SEQUENCE cKTNYIcRSR LADFFTNcQP ESRSVSNcLK ENYADcLLAY SGLIGTVMTP DATA SEQUENCE NYVDSSSLSV APWcDcSNSG NDLEDcLKFL NFFKDNTcLK NAIQAFGNG 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 150 K HA 0.000 nan 4.320 nan 0.000 0.191 150 K C 0.000 176.600 176.600 -0.000 0.000 0.988 150 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 150 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 151 G N 1.558 110.359 108.800 0.001 0.000 2.416 151 G HA2 0.743 4.703 3.960 0.001 0.000 0.329 151 G HA3 0.743 4.703 3.960 0.001 0.000 0.329 151 G C -0.405 174.498 174.900 0.004 0.000 1.173 151 G CA -0.083 45.019 45.100 0.003 0.000 0.929 151 G HN 1.731 nan 8.290 nan 0.000 0.475 152 N N -0.518 118.187 118.700 0.008 0.000 3.348 152 N HA 0.130 4.871 4.740 0.001 0.000 0.233 152 N C 0.023 175.546 175.510 0.020 0.000 1.440 152 N CA -0.839 52.218 53.050 0.011 0.000 0.887 152 N CB 0.549 39.040 38.487 0.006 0.000 1.410 152 N HN 0.140 nan 8.380 nan 0.000 0.502 153 N N -0.360 118.356 118.700 0.026 0.000 2.331 153 N HA -0.010 4.730 4.740 0.001 0.000 0.180 153 N C 0.654 176.202 175.510 0.063 0.000 1.019 153 N CA 0.827 53.903 53.050 0.044 0.000 0.881 153 N CB -0.541 37.975 38.487 0.047 0.000 0.972 153 N HN 0.613 nan 8.380 nan 0.000 0.435 154 c N 0.265 118.896 118.600 0.051 0.000 2.448 154 c HA 0.153 4.724 4.570 0.001 0.000 0.280 154 c C 2.630 176.749 174.090 0.048 0.000 1.398 154 c CA -0.182 56.181 56.329 0.057 0.000 1.774 154 c CB -1.077 41.453 42.510 0.032 0.000 1.888 154 c HN 0.429 nan 8.230 nan 0.000 0.519 155 L N 0.694 121.936 121.223 0.033 0.000 2.072 155 L HA -0.094 4.247 4.340 0.001 0.000 0.205 155 L C 2.226 179.114 176.870 0.029 0.000 1.079 155 L CA 1.554 56.408 54.840 0.024 0.000 0.752 155 L CB -0.489 41.578 42.059 0.014 0.000 0.906 155 L HN 0.290 nan 8.230 nan 0.000 0.436 156 D N 0.145 120.567 120.400 0.036 0.000 2.182 156 D HA -0.194 4.446 4.640 0.001 0.000 0.201 156 D C 2.077 178.410 176.300 0.055 0.000 0.986 156 D CA 1.388 55.411 54.000 0.040 0.000 0.847 156 D CB 0.091 40.916 40.800 0.042 0.000 0.942 156 D HN 0.445 nan 8.370 nan 0.000 0.467 157 A N 1.195 124.063 122.820 0.081 0.000 1.855 157 A HA -0.005 4.315 4.320 0.001 0.000 0.215 157 A C 2.374 180.002 177.584 0.075 0.000 1.191 157 A CA 2.127 54.230 52.037 0.111 0.000 0.613 157 A CB -0.823 18.271 19.000 0.157 0.000 0.829 157 A HN 0.223 nan 8.150 nan 0.000 0.442 158 A N 0.159 123.013 122.820 0.057 0.000 1.986 158 A HA -0.224 4.097 4.320 0.001 0.000 0.220 158 A C 2.137 179.724 177.584 0.005 0.000 1.171 158 A CA 2.214 54.269 52.037 0.029 0.000 0.640 158 A CB -0.493 18.517 19.000 0.015 0.000 0.811 158 A HN 0.655 nan 8.150 nan 0.000 0.451 159 K N -0.268 120.135 120.400 0.005 0.000 2.001 159 K HA -0.014 4.307 4.320 0.001 0.000 0.208 159 K C 2.155 178.737 176.600 -0.031 0.000 1.048 159 K CA 1.307 57.588 56.287 -0.009 0.000 0.932 159 K CB -0.465 32.035 32.500 -0.000 0.000 0.715 159 K HN 0.271 nan 8.250 nan 0.000 0.437 160 A N 1.367 124.166 122.820 -0.035 0.000 1.940 160 A HA -0.196 4.124 4.320 0.001 0.000 0.219 160 A C 2.541 179.981 177.584 -0.240 0.000 1.176 160 A CA 1.677 53.651 52.037 -0.105 0.000 0.631 160 A CB -1.303 17.667 19.000 -0.050 0.000 0.814 160 A HN 0.678 nan 8.150 nan 0.000 0.446 161 c N -0.140 118.372 118.600 -0.147 0.000 2.442 161 c HA -0.121 4.449 4.570 0.001 0.000 0.279 161 c C 2.554 176.600 174.090 -0.073 0.000 1.237 161 c CA 1.611 57.871 56.329 -0.115 0.000 1.722 161 c CB -1.512 41.029 42.510 0.052 0.000 2.056 161 c HN 0.648 nan 8.230 nan 0.000 0.469 162 N N 0.768 119.443 118.700 -0.041 0.000 2.205 162 N HA -0.079 4.661 4.740 0.001 0.000 0.186 162 N C 1.128 176.616 175.510 -0.036 0.000 1.015 162 N CA 1.096 54.127 53.050 -0.032 0.000 0.862 162 N CB -0.524 37.945 38.487 -0.030 0.000 0.986 162 N HN 0.394 nan 8.380 nan 0.000 0.429 163 L N 0.112 121.303 121.223 -0.052 0.000 2.627 163 L HA 0.116 4.457 4.340 0.001 0.000 0.233 163 L C -0.103 176.743 176.870 -0.041 0.000 1.144 163 L CA 0.491 55.306 54.840 -0.041 0.000 0.892 163 L CB -0.654 41.383 42.059 -0.037 0.000 1.039 163 L HN -0.002 nan 8.230 nan 0.000 0.442 164 D N -2.299 118.068 120.400 -0.055 0.000 2.498 164 D HA 0.161 4.801 4.640 0.001 0.000 0.247 164 D C 0.684 177.001 176.300 0.027 0.000 1.070 164 D CA -0.336 53.652 54.000 -0.020 0.000 0.842 164 D CB 1.423 42.171 40.800 -0.087 0.000 1.361 164 D HN -0.163 nan 8.370 nan 0.000 0.484 165 D N 1.305 121.734 120.400 0.049 0.000 2.117 165 D HA -0.110 4.531 4.640 0.001 0.000 0.197 165 D C 1.543 177.897 176.300 0.090 0.000 0.987 165 D CA 1.297 55.329 54.000 0.053 0.000 0.829 165 D CB 0.023 40.850 40.800 0.046 0.000 0.961 165 D HN 0.459 nan 8.370 nan 0.000 0.460 166 T N -0.142 114.494 114.554 0.136 0.000 2.737 166 T HA -0.139 4.211 4.350 0.001 0.000 0.265 166 T C 2.204 177.087 174.700 0.306 0.000 1.038 166 T CA 0.942 63.179 62.100 0.229 0.000 1.144 166 T CB -0.648 68.335 68.868 0.192 0.000 0.866 166 T HN 0.231 nan 8.240 nan 0.000 0.434 167 c N 1.622 120.359 118.600 0.228 0.000 2.476 167 c HA 0.060 4.631 4.570 0.001 0.000 0.278 167 c C 2.794 177.040 174.090 0.260 0.000 1.274 167 c CA 0.857 57.349 56.329 0.272 0.000 1.713 167 c CB -0.904 41.715 42.510 0.180 0.000 2.039 167 c HN 0.581 nan 8.230 nan 0.000 0.484 168 K N 0.835 121.309 120.400 0.123 0.000 2.032 168 K HA -0.258 4.062 4.320 0.001 0.000 0.209 168 K C 2.255 178.880 176.600 0.041 0.000 1.048 168 K CA 1.974 58.293 56.287 0.055 0.000 0.927 168 K CB -0.445 32.062 32.500 0.012 0.000 0.712 168 K HN 0.532 nan 8.250 nan 0.000 0.441 169 K N -0.487 119.939 120.400 0.044 0.000 2.009 169 K HA -0.195 4.125 4.320 0.001 0.000 0.210 169 K C 1.990 178.546 176.600 -0.072 0.000 1.049 169 K CA 1.894 58.148 56.287 -0.056 0.000 0.929 169 K CB -0.206 32.228 32.500 -0.111 0.000 0.714 169 K HN 0.217 nan 8.250 nan 0.000 0.440 170 Y N 0.213 120.605 120.300 0.154 0.000 2.475 170 Y HA 0.035 4.585 4.550 0.001 0.000 0.289 170 Y C 2.411 178.503 175.900 0.321 0.000 1.121 170 Y CA 0.747 59.012 58.100 0.275 0.000 1.257 170 Y CB 0.051 38.713 38.460 0.337 0.000 1.026 170 Y HN 0.074 nan 8.280 nan 0.000 0.555 171 R N 0.244 120.913 120.500 0.281 0.000 2.066 171 R HA -0.151 4.190 4.340 0.001 0.000 0.232 171 R C 2.228 178.234 176.300 -0.490 0.000 1.131 171 R CA 1.858 57.811 56.100 -0.245 0.000 0.955 171 R CB -0.252 29.949 30.300 -0.165 0.000 0.851 171 R HN 0.388 nan 8.270 nan 0.000 0.432 172 S N 0.025 115.583 115.700 -0.238 0.000 2.428 172 S HA 0.025 4.496 4.470 0.001 0.000 0.230 172 S C 2.106 176.600 174.600 -0.178 0.000 1.014 172 S CA 0.654 58.710 58.200 -0.239 0.000 0.957 172 S CB -0.009 63.102 63.200 -0.149 0.000 0.784 172 S HN 0.426 nan 8.310 nan 0.000 0.499 173 A N 1.177 123.944 122.820 -0.089 0.000 2.125 173 A HA 0.003 4.323 4.320 0.001 0.000 0.219 173 A C 1.949 179.574 177.584 0.069 0.000 1.156 173 A CA 1.387 53.416 52.037 -0.014 0.000 0.671 173 A CB -0.820 18.176 19.000 -0.007 0.000 0.794 173 A HN 0.918 nan 8.150 nan 0.000 0.459 174 Y N -2.686 117.585 120.300 -0.048 0.000 2.558 174 Y HA 0.274 4.825 4.550 0.001 0.000 0.273 174 Y C 1.580 177.430 175.900 -0.082 0.000 1.100 174 Y CA -0.250 57.814 58.100 -0.061 0.000 1.276 174 Y CB -0.154 38.245 38.460 -0.101 0.000 1.196 174 Y HN 0.066 nan 8.280 nan 0.000 0.527 175 I N 1.430 121.663 120.570 -0.560 0.000 2.286 175 I HA -0.228 3.943 4.170 0.001 0.000 0.248 175 I C 1.980 178.002 176.117 -0.157 0.000 1.115 175 I CA 1.746 62.814 61.300 -0.387 0.000 1.392 175 I CB -1.557 36.170 38.000 -0.454 0.000 1.065 175 I HN 0.349 nan 8.210 nan 0.000 0.418 176 T N 2.674 117.153 114.554 -0.125 0.000 2.607 176 T HA -0.112 4.239 4.350 0.001 0.000 0.267 176 T C -0.127 174.557 174.700 -0.027 0.000 1.049 176 T CA 2.070 64.130 62.100 -0.066 0.000 1.162 176 T CB -1.514 67.323 68.868 -0.053 0.000 0.863 176 T HN 0.340 nan 8.240 nan 0.000 0.424 177 P HA 0.179 nan 4.420 nan 0.000 0.227 177 P C 1.119 178.439 177.300 0.033 0.000 1.161 177 P CA 0.637 63.751 63.100 0.023 0.000 0.788 177 P CB -0.295 31.433 31.700 0.046 0.000 0.822 178 c N 0.060 118.690 118.600 0.049 0.000 2.481 178 c HA 0.053 4.624 4.570 0.001 0.000 0.275 178 c C 1.545 175.650 174.090 0.026 0.000 1.419 178 c CA 1.009 57.377 56.329 0.065 0.000 1.773 178 c CB -1.457 41.130 42.510 0.128 0.000 1.862 178 c HN 0.350 nan 8.230 nan 0.000 0.530 179 T N -0.898 113.654 114.554 -0.003 0.000 2.952 179 T HA 0.574 4.925 4.350 0.001 0.000 0.286 179 T C -0.256 174.435 174.700 -0.014 0.000 1.024 179 T CA -0.259 61.833 62.100 -0.015 0.000 1.029 179 T CB 1.630 70.477 68.868 -0.035 0.000 1.094 179 T HN 0.340 nan 8.240 nan 0.000 0.515 180 T N -1.457 113.088 114.554 -0.015 0.000 2.912 180 T HA 0.496 4.847 4.350 0.001 0.000 0.288 180 T C 0.974 175.664 174.700 -0.017 0.000 1.030 180 T CA -0.844 61.247 62.100 -0.015 0.000 1.020 180 T CB 1.675 70.535 68.868 -0.013 0.000 1.056 180 T HN 0.427 nan 8.240 nan 0.000 0.480 181 S N 1.065 116.755 115.700 -0.016 0.000 2.414 181 S HA 0.222 4.693 4.470 0.001 0.000 0.227 181 S C 0.577 175.169 174.600 -0.014 0.000 1.022 181 S CA 0.579 58.769 58.200 -0.016 0.000 0.958 181 S CB -0.354 62.836 63.200 -0.016 0.000 0.797 181 S HN 0.678 nan 8.310 nan 0.000 0.493 182 M N -0.229 119.364 119.600 -0.012 0.000 2.572 182 M HA 0.250 4.731 4.480 0.001 0.000 0.299 182 M C 1.285 177.579 176.300 -0.009 0.000 1.205 182 M CA -0.447 54.847 55.300 -0.010 0.000 0.876 182 M CB 2.094 34.689 32.600 -0.009 0.000 1.728 182 M HN 0.162 nan 8.290 nan 0.000 0.458 183 S N 1.155 116.851 115.700 -0.007 0.000 2.404 183 S HA -0.165 4.306 4.470 0.001 0.000 0.230 183 S C 0.964 175.561 174.600 -0.007 0.000 1.046 183 S CA 1.800 59.997 58.200 -0.006 0.000 1.135 183 S CB -0.415 62.783 63.200 -0.004 0.000 1.056 183 S HN 0.793 nan 8.310 nan 0.000 0.426 184 N N 2.556 121.253 118.700 -0.006 0.000 2.455 184 N HA 0.403 5.144 4.740 0.001 0.000 0.258 184 N C 0.033 175.538 175.510 -0.009 0.000 1.158 184 N CA 0.665 53.711 53.050 -0.007 0.000 0.893 184 N CB 0.190 38.675 38.487 -0.005 0.000 1.173 184 N HN 0.821 nan 8.380 nan 0.000 0.503 185 E N -0.642 119.552 120.200 -0.010 0.000 2.292 185 E HA 0.623 4.973 4.350 0.001 0.000 0.258 185 E C -0.489 176.102 176.600 -0.015 0.000 1.115 185 E CA -0.637 55.756 56.400 -0.012 0.000 0.929 185 E CB 1.635 31.329 29.700 -0.011 0.000 1.161 185 E HN 0.020 nan 8.360 nan 0.000 0.453 186 V N -0.294 119.610 119.914 -0.016 0.000 2.888 186 V HA 0.487 4.607 4.120 0.001 0.000 0.309 186 V C 0.141 176.223 176.094 -0.020 0.000 1.114 186 V CA -0.511 61.777 62.300 -0.021 0.000 0.940 186 V CB 1.102 32.909 31.823 -0.026 0.000 1.021 186 V HN 1.409 nan 8.190 nan 0.000 0.426 187 c N 4.350 122.938 118.600 -0.020 0.000 2.656 187 c HA 0.460 5.030 4.570 0.001 0.000 0.391 187 c C 0.609 174.688 174.090 -0.020 0.000 1.300 187 c CA -0.505 55.816 56.329 -0.014 0.000 2.302 187 c CB 0.078 42.586 42.510 -0.004 0.000 2.655 187 c HN 0.932 nan 8.230 nan 0.000 0.656 188 N N 1.145 119.838 118.700 -0.012 0.000 2.401 188 N HA 0.130 4.871 4.740 0.001 0.000 0.255 188 N C 0.993 176.488 175.510 -0.024 0.000 1.110 188 N CA 0.099 53.138 53.050 -0.019 0.000 0.949 188 N CB 0.240 38.723 38.487 -0.007 0.000 1.110 188 N HN 0.852 nan 8.380 nan 0.000 0.490 189 R N 3.502 123.961 120.500 -0.068 0.000 2.075 189 R HA 0.028 4.369 4.340 0.001 0.000 0.232 189 R C 1.620 177.825 176.300 -0.159 0.000 1.126 189 R CA 1.079 57.098 56.100 -0.136 0.000 0.963 189 R CB 0.163 30.320 30.300 -0.239 0.000 0.858 189 R HN 0.545 nan 8.270 nan 0.000 0.435 190 R N 0.279 120.711 120.500 -0.114 0.000 2.092 190 R HA -0.088 4.252 4.340 0.001 0.000 0.231 190 R C 2.205 178.531 176.300 0.042 0.000 1.119 190 R CA 1.386 57.458 56.100 -0.046 0.000 0.970 190 R CB -0.021 30.261 30.300 -0.030 0.000 0.864 190 R HN 0.200 nan 8.270 nan 0.000 0.440 191 K N -0.147 120.275 120.400 0.037 0.000 2.057 191 K HA -0.159 4.162 4.320 0.001 0.000 0.206 191 K C 2.275 178.935 176.600 0.100 0.000 1.050 191 K CA 1.359 57.683 56.287 0.062 0.000 0.935 191 K CB -0.315 32.209 32.500 0.042 0.000 0.715 191 K HN 0.203 nan 8.250 nan 0.000 0.439 192 c N 0.683 119.348 118.600 0.108 0.000 2.440 192 c HA -0.099 4.471 4.570 0.001 0.000 0.278 192 c C 2.377 176.597 174.090 0.218 0.000 1.295 192 c CA 0.754 57.178 56.329 0.159 0.000 1.738 192 c CB -0.924 41.678 42.510 0.153 0.000 1.987 192 c HN 0.447 nan 8.230 nan 0.000 0.492 193 H N -0.211 118.886 119.070 0.044 0.000 2.363 193 H HA -0.110 4.447 4.556 0.001 0.000 0.301 193 H C 2.387 177.747 175.328 0.053 0.000 1.074 193 H CA 1.538 57.610 56.048 0.040 0.000 1.354 193 H CB -0.076 29.705 29.762 0.031 0.000 1.397 193 H HN 0.519 nan 8.280 nan 0.000 0.516 194 K N 0.986 121.497 120.400 0.186 0.000 2.026 194 K HA -0.114 4.207 4.320 0.001 0.000 0.208 194 K C 2.361 179.039 176.600 0.131 0.000 1.048 194 K CA 1.068 57.436 56.287 0.136 0.000 0.929 194 K CB -0.079 32.489 32.500 0.114 0.000 0.713 194 K HN 0.165 nan 8.250 nan 0.000 0.439 195 A N 1.375 124.280 122.820 0.142 0.000 1.972 195 A HA -0.123 4.198 4.320 0.001 0.000 0.219 195 A C 2.127 179.791 177.584 0.134 0.000 1.169 195 A CA 1.111 53.253 52.037 0.174 0.000 0.635 195 A CB -0.490 18.630 19.000 0.200 0.000 0.810 195 A HN 0.328 nan 8.150 nan 0.000 0.446 196 L N -1.025 120.219 121.223 0.035 0.000 2.017 196 L HA -0.199 4.142 4.340 0.001 0.000 0.208 196 L C 2.916 179.827 176.870 0.068 0.000 1.073 196 L CA 1.503 56.274 54.840 -0.114 0.000 0.745 196 L CB -0.410 41.580 42.059 -0.115 0.000 0.894 196 L HN 0.380 nan 8.230 nan 0.000 0.432 197 R N -0.557 120.004 120.500 0.100 0.000 2.096 197 R HA -0.210 4.130 4.340 0.001 0.000 0.235 197 R C 2.250 178.619 176.300 0.116 0.000 1.127 197 R CA 1.380 57.557 56.100 0.128 0.000 0.968 197 R CB -0.347 30.008 30.300 0.090 0.000 0.861 197 R HN 0.485 nan 8.270 nan 0.000 0.440 198 Q N -0.248 119.621 119.800 0.116 0.000 2.096 198 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 198 Q C 1.850 177.857 176.000 0.012 0.000 0.982 198 Q CA 1.646 57.512 55.803 0.105 0.000 0.850 198 Q CB -0.197 28.677 28.738 0.227 0.000 0.901 198 Q HN 0.231 nan 8.270 nan 0.000 0.422 199 F N -0.029 119.852 119.950 -0.114 0.000 2.095 199 F HA -0.231 4.297 4.527 0.001 0.000 0.298 199 F C 1.426 176.998 175.800 -0.381 0.000 1.104 199 F CA 1.470 59.303 58.000 -0.278 0.000 1.232 199 F CB -0.192 38.513 39.000 -0.492 0.000 0.987 199 F HN 0.011 nan 8.300 nan 0.000 0.475 200 F N -0.014 119.839 119.950 -0.163 0.000 2.558 200 F HA -0.040 4.487 4.527 0.001 0.000 0.298 200 F C 2.192 177.870 175.800 -0.203 0.000 1.119 200 F CA 0.763 58.630 58.000 -0.222 0.000 1.451 200 F CB -0.634 38.327 39.000 -0.065 0.000 1.091 200 F HN -0.037 nan 8.300 nan 0.000 0.563 201 D N -0.123 120.255 120.400 -0.038 0.000 2.213 201 D HA -0.049 4.591 4.640 0.001 0.000 0.205 201 D C 2.064 178.249 176.300 -0.192 0.000 0.961 201 D CA 0.957 54.913 54.000 -0.074 0.000 0.853 201 D CB 0.140 40.922 40.800 -0.030 0.000 0.967 201 D HN 0.148 nan 8.370 nan 0.000 0.496 202 K N 0.024 120.201 120.400 -0.372 0.000 2.335 202 K HA 0.151 4.472 4.320 0.001 0.000 0.195 202 K C 0.247 176.556 176.600 -0.484 0.000 1.058 202 K CA 0.110 56.089 56.287 -0.514 0.000 0.988 202 K CB 1.447 33.328 32.500 -1.031 0.000 0.880 202 K HN -0.035 nan 8.250 nan 0.000 0.513 203 V N 4.604 124.196 119.914 -0.536 0.000 2.383 203 V HA 0.182 4.303 4.120 0.001 0.000 0.275 203 V C -2.322 173.566 176.094 -0.342 0.000 1.036 203 V CA -2.024 60.017 62.300 -0.432 0.000 0.889 203 V CB 0.969 32.410 31.823 -0.636 0.000 0.985 203 V HN 0.025 nan 8.190 nan 0.000 0.459 204 P HA -0.024 nan 4.420 nan 0.000 0.266 204 P C 0.901 178.004 177.300 -0.330 0.000 1.186 204 P CA 0.477 63.420 63.100 -0.262 0.000 0.767 204 P CB 0.603 32.153 31.700 -0.249 0.000 0.820 205 A N 3.918 126.489 122.820 -0.416 0.000 1.940 205 A HA -0.325 3.996 4.320 0.001 0.000 0.221 205 A C 2.106 179.459 177.584 -0.385 0.000 1.190 205 A CA 2.350 53.930 52.037 -0.761 0.000 0.647 205 A CB -1.240 17.282 19.000 -0.795 0.000 0.821 205 A HN 0.660 nan 8.150 nan 0.000 0.457 206 K N -1.005 119.290 120.400 -0.175 0.000 2.015 206 K HA -0.301 4.019 4.320 0.001 0.000 0.220 206 K C 1.868 178.547 176.600 0.133 0.000 1.055 206 K CA 2.411 58.697 56.287 -0.002 0.000 0.951 206 K CB -0.434 31.937 32.500 -0.216 0.000 0.725 206 K HN 0.796 nan 8.250 nan 0.000 0.449 207 H N -0.925 118.180 119.070 0.058 0.000 2.415 207 H HA 0.004 4.561 4.556 0.001 0.000 0.297 207 H C 2.462 177.843 175.328 0.089 0.000 1.048 207 H CA 0.896 56.994 56.048 0.084 0.000 1.365 207 H CB 0.209 29.997 29.762 0.044 0.000 1.421 207 H HN 0.410 nan 8.280 nan 0.000 0.533 208 S N 0.528 116.262 115.700 0.058 0.000 2.383 208 S HA -0.169 4.302 4.470 0.001 0.000 0.227 208 S C 1.611 176.404 174.600 0.322 0.000 1.026 208 S CA 0.874 59.092 58.200 0.030 0.000 0.981 208 S CB -0.400 62.684 63.200 -0.193 0.000 0.818 208 S HN 0.327 nan 8.310 nan 0.000 0.472 209 Y N 2.388 122.693 120.300 0.009 0.000 2.365 209 Y HA 0.306 4.856 4.550 0.001 0.000 0.293 209 Y C 2.835 178.673 175.900 -0.102 0.000 1.119 209 Y CA -0.303 57.649 58.100 -0.246 0.000 1.203 209 Y CB -1.385 36.669 38.460 -0.677 0.000 1.026 209 Y HN 0.388 nan 8.280 nan 0.000 0.549 210 G N -0.069 108.990 108.800 0.432 0.000 2.442 210 G HA2 -0.237 3.724 3.960 0.001 0.000 0.219 210 G HA3 -0.237 3.724 3.960 0.001 0.000 0.219 210 G C 1.651 176.729 174.900 0.296 0.000 1.141 210 G CA 0.943 46.352 45.100 0.514 0.000 0.763 210 G HN 0.149 nan 8.290 nan 0.000 0.554 211 M N -0.429 119.313 119.600 0.237 0.000 2.099 211 M HA 0.084 4.565 4.480 0.001 0.000 0.262 211 M C 2.475 178.838 176.300 0.104 0.000 1.067 211 M CA 0.977 56.386 55.300 0.182 0.000 1.124 211 M CB -1.038 31.710 32.600 0.246 0.000 1.353 211 M HN 0.281 nan 8.290 nan 0.000 0.410 212 L N -0.808 120.402 121.223 -0.022 0.000 2.202 212 L HA 0.056 4.397 4.340 0.001 0.000 0.205 212 L C 0.826 177.586 176.870 -0.184 0.000 1.083 212 L CA 1.374 56.072 54.840 -0.237 0.000 0.790 212 L CB -0.130 41.507 42.059 -0.703 0.000 0.942 212 L HN 0.076 nan 8.230 nan 0.000 0.452 213 F N -0.612 119.412 119.950 0.122 0.000 2.772 213 F HA 0.274 4.802 4.527 0.001 0.000 0.302 213 F C 0.741 176.663 175.800 0.205 0.000 1.136 213 F CA -1.706 56.350 58.000 0.094 0.000 1.322 213 F CB -1.357 37.566 39.000 -0.128 0.000 0.967 213 F HN -0.016 nan 8.300 nan 0.000 0.513 214 c N 0.563 119.340 118.600 0.296 0.000 2.637 214 c HA 0.603 5.174 4.570 0.001 0.000 0.418 214 c C 1.121 175.293 174.090 0.136 0.000 1.319 214 c CA -1.365 55.104 56.329 0.233 0.000 1.949 214 c CB -0.365 42.243 42.510 0.162 0.000 2.639 214 c HN 0.576 nan 8.230 nan 0.000 0.594 215 S N 1.737 117.504 115.700 0.112 0.000 2.576 215 S HA 0.554 5.024 4.470 0.001 0.000 0.276 215 S C -0.198 174.417 174.600 0.024 0.000 1.339 215 S CA -0.506 57.725 58.200 0.053 0.000 1.039 215 S CB 0.241 63.464 63.200 0.039 0.000 0.902 215 S HN 0.963 nan 8.310 nan 0.000 0.516 216 c N 1.377 119.977 118.600 -0.001 0.000 2.889 216 c HA 0.650 5.220 4.570 0.001 0.000 0.307 216 c C 1.268 175.351 174.090 -0.012 0.000 1.251 216 c CA -0.850 55.471 56.329 -0.013 0.000 1.593 216 c CB 2.036 44.524 42.510 -0.037 0.000 2.104 216 c HN 1.111 nan 8.230 nan 0.000 0.476 217 R N 0.212 120.705 120.500 -0.011 0.000 2.453 217 R HA 0.190 4.531 4.340 0.001 0.000 0.233 217 R C -0.561 175.732 176.300 -0.011 0.000 0.895 217 R CA 0.206 56.301 56.100 -0.009 0.000 1.028 217 R CB 0.485 30.782 30.300 -0.005 0.000 1.255 217 R HN 0.923 nan 8.270 nan 0.000 0.571 218 D N -0.685 119.707 120.400 -0.014 0.000 2.610 218 D HA 0.069 4.709 4.640 0.001 0.000 0.271 218 D C 0.992 177.282 176.300 -0.018 0.000 1.174 218 D CA -0.751 53.241 54.000 -0.013 0.000 0.949 218 D CB 0.553 41.348 40.800 -0.008 0.000 1.430 218 D HN -0.059 nan 8.370 nan 0.000 0.467 219 I N -1.482 119.079 120.570 -0.015 0.000 2.394 219 I HA -0.044 4.127 4.170 0.001 0.000 0.251 219 I C 2.200 178.307 176.117 -0.017 0.000 1.136 219 I CA 1.140 62.430 61.300 -0.017 0.000 1.425 219 I CB -0.727 37.268 38.000 -0.009 0.000 1.079 219 I HN 0.379 nan 8.210 nan 0.000 0.425 220 A N 0.819 123.632 122.820 -0.013 0.000 1.908 220 A HA -0.265 4.056 4.320 0.001 0.000 0.218 220 A C 2.580 180.154 177.584 -0.016 0.000 1.181 220 A CA 2.047 54.077 52.037 -0.011 0.000 0.627 220 A CB -1.347 17.649 19.000 -0.007 0.000 0.818 220 A HN 0.696 nan 8.150 nan 0.000 0.445 221 c N -0.287 118.302 118.600 -0.019 0.000 2.453 221 c HA -0.083 4.488 4.570 0.001 0.000 0.277 221 c C 3.254 177.315 174.090 -0.048 0.000 1.262 221 c CA 2.208 58.522 56.329 -0.024 0.000 1.718 221 c CB -1.389 41.109 42.510 -0.020 0.000 2.031 221 c HN 0.758 nan 8.230 nan 0.000 0.480 222 T N -1.497 113.021 114.554 -0.061 0.000 2.857 222 T HA -0.119 4.232 4.350 0.001 0.000 0.266 222 T C 1.560 176.206 174.700 -0.091 0.000 1.048 222 T CA 1.673 63.710 62.100 -0.105 0.000 1.139 222 T CB -0.608 68.202 68.868 -0.097 0.000 0.874 222 T HN 0.702 nan 8.240 nan 0.000 0.455 223 E N 0.993 121.165 120.200 -0.047 0.000 2.110 223 E HA -0.124 4.226 4.350 0.001 0.000 0.193 223 E C 2.442 179.029 176.600 -0.021 0.000 0.988 223 E CA 0.902 57.287 56.400 -0.025 0.000 0.804 223 E CB -0.161 29.533 29.700 -0.009 0.000 0.745 223 E HN 0.547 nan 8.360 nan 0.000 0.458 224 R N 1.329 121.814 120.500 -0.024 0.000 2.070 224 R HA -0.148 4.193 4.340 0.001 0.000 0.233 224 R C 2.407 178.698 176.300 -0.015 0.000 1.137 224 R CA 1.565 57.657 56.100 -0.014 0.000 0.945 224 R CB -0.130 30.164 30.300 -0.009 0.000 0.845 224 R HN -0.022 nan 8.270 nan 0.000 0.430 225 R N 0.530 121.001 120.500 -0.048 0.000 2.083 225 R HA -0.201 4.140 4.340 0.001 0.000 0.237 225 R C 2.466 178.743 176.300 -0.039 0.000 1.137 225 R CA 2.143 58.203 56.100 -0.068 0.000 0.951 225 R CB -0.298 29.889 30.300 -0.189 0.000 0.851 225 R HN 0.220 nan 8.270 nan 0.000 0.434 226 R N -0.114 120.345 120.500 -0.069 0.000 2.241 226 R HA -0.095 4.246 4.340 0.001 0.000 0.224 226 R C 1.632 177.968 176.300 0.060 0.000 1.101 226 R CA 1.334 57.455 56.100 0.035 0.000 0.995 226 R CB 0.106 30.416 30.300 0.016 0.000 0.870 226 R HN 0.261 nan 8.270 nan 0.000 0.463 227 Q N -0.376 119.447 119.800 0.038 0.000 2.398 227 Q HA 0.022 4.363 4.340 0.001 0.000 0.204 227 Q C 1.588 177.624 176.000 0.060 0.000 0.932 227 Q CA 1.213 57.041 55.803 0.042 0.000 0.916 227 Q CB 0.348 29.100 28.738 0.023 0.000 1.024 227 Q HN 0.366 nan 8.270 nan 0.000 0.504 228 T N 2.038 116.637 114.554 0.074 0.000 2.624 228 T HA -0.212 4.139 4.350 0.001 0.000 0.266 228 T C 1.748 176.533 174.700 0.141 0.000 1.050 228 T CA 1.873 64.036 62.100 0.107 0.000 1.163 228 T CB -0.406 68.537 68.868 0.125 0.000 0.861 228 T HN 0.592 nan 8.240 nan 0.000 0.443 229 I N -0.481 120.150 120.570 0.102 0.000 3.735 229 I HA 0.307 4.478 4.170 0.001 0.000 0.310 229 I C -0.061 176.117 176.117 0.101 0.000 1.270 229 I CA -0.414 60.930 61.300 0.074 0.000 1.207 229 I CB -0.383 37.625 38.000 0.014 0.000 1.013 229 I HN -0.062 nan 8.210 nan 0.000 0.452 230 V N 1.181 121.159 119.914 0.106 0.000 6.016 230 V HA -0.199 3.922 4.120 0.001 0.000 0.265 230 V C -0.934 175.206 176.094 0.077 0.000 0.621 230 V CA 0.507 62.857 62.300 0.084 0.000 0.592 230 V CB -1.851 30.030 31.823 0.096 0.000 0.298 230 V HN 0.462 nan 8.190 nan 0.000 0.615 231 P HA -0.165 nan 4.420 nan 0.000 0.216 231 P C 1.661 179.009 177.300 0.080 0.000 1.153 231 P CA 1.916 65.087 63.100 0.117 0.000 0.858 231 P CB 0.293 32.068 31.700 0.124 0.000 0.789 232 V N 0.135 120.073 119.914 0.039 0.000 2.317 232 V HA -0.304 3.816 4.120 0.001 0.000 0.251 232 V C 2.924 178.994 176.094 -0.040 0.000 1.065 232 V CA 2.426 64.719 62.300 -0.013 0.000 1.049 232 V CB -1.441 30.381 31.823 -0.001 0.000 0.651 232 V HN 0.310 nan 8.190 nan 0.000 0.450 233 c N -0.092 118.509 118.600 0.001 0.000 2.524 233 c HA 0.038 4.609 4.570 0.001 0.000 0.284 233 c C 3.098 177.208 174.090 0.032 0.000 1.346 233 c CA 0.926 57.257 56.329 0.004 0.000 1.739 233 c CB -0.598 41.931 42.510 0.032 0.000 2.119 233 c HN 0.706 nan 8.230 nan 0.000 0.501 234 S N -1.922 113.837 115.700 0.098 0.000 2.503 234 S HA 0.088 4.558 4.470 0.001 0.000 0.215 234 S C 1.357 176.095 174.600 0.230 0.000 1.003 234 S CA 0.457 58.788 58.200 0.217 0.000 0.910 234 S CB -0.488 62.806 63.200 0.157 0.000 0.790 234 S HN 0.742 nan 8.310 nan 0.000 0.514 235 Y N 1.763 122.024 120.300 -0.066 0.000 2.569 235 Y HA 0.458 5.008 4.550 0.001 0.000 0.278 235 Y C 0.389 176.013 175.900 -0.461 0.000 1.130 235 Y CA -0.312 57.713 58.100 -0.125 0.000 1.280 235 Y CB -0.161 38.270 38.460 -0.048 0.000 1.379 235 Y HN 0.174 nan 8.280 nan 0.000 0.508 236 E N 1.757 121.536 120.200 -0.703 0.000 2.390 236 E HA 0.270 4.620 4.350 0.001 0.000 0.261 236 E C -0.856 175.049 176.600 -1.159 0.000 1.076 236 E CA 0.196 55.680 56.400 -1.527 0.000 0.905 236 E CB 0.896 30.090 29.700 -0.844 0.000 0.984 236 E HN 0.319 nan 8.360 nan 0.000 0.427 237 E N 0.264 119.635 120.200 -1.381 0.000 2.390 237 E HA 0.195 4.545 4.350 0.001 0.000 0.277 237 E C 0.128 176.694 176.600 -0.057 0.000 0.939 237 E CA -0.643 55.451 56.400 -0.510 0.000 0.769 237 E CB 1.516 31.000 29.700 -0.359 0.000 1.251 237 E HN 0.315 nan 8.360 nan 0.000 0.450 238 R N 0.524 121.037 120.500 0.020 0.000 2.097 238 R HA -0.115 4.226 4.340 0.001 0.000 0.236 238 R C 0.813 177.228 176.300 0.193 0.000 1.135 238 R CA 1.908 58.066 56.100 0.097 0.000 0.934 238 R CB -0.404 29.924 30.300 0.046 0.000 0.846 238 R HN 0.593 nan 8.270 nan 0.000 0.431 239 E N 2.210 122.521 120.200 0.185 0.000 2.216 239 E HA 0.242 4.593 4.350 0.001 0.000 0.279 239 E C -0.883 175.869 176.600 0.254 0.000 0.997 239 E CA -0.757 55.742 56.400 0.166 0.000 0.817 239 E CB 0.921 30.672 29.700 0.086 0.000 1.096 239 E HN 0.256 nan 8.360 nan 0.000 0.393 240 R N 3.762 124.302 120.500 0.067 0.000 2.198 240 R HA 0.318 4.659 4.340 0.001 0.000 0.339 240 R C -2.218 174.023 176.300 -0.098 0.000 1.020 240 R CA -1.409 54.580 56.100 -0.185 0.000 0.864 240 R CB 0.761 30.723 30.300 -0.563 0.000 1.105 240 R HN 0.493 nan 8.270 nan 0.000 0.463 241 P HA 0.020 nan 4.420 nan 0.000 0.277 241 P C -0.944 176.331 177.300 -0.042 0.000 1.271 241 P CA -0.519 62.570 63.100 -0.018 0.000 0.795 241 P CB 0.579 32.291 31.700 0.020 0.000 1.101 242 N N -0.199 118.485 118.700 -0.026 0.000 2.518 242 N HA 0.002 4.743 4.740 0.001 0.000 0.266 242 N C 1.015 176.517 175.510 -0.014 0.000 1.196 242 N CA -0.258 52.779 53.050 -0.021 0.000 0.947 242 N CB 0.583 39.057 38.487 -0.021 0.000 1.098 242 N HN 0.281 nan 8.380 nan 0.000 0.450 243 c N 2.709 121.320 118.600 0.019 0.000 2.440 243 c HA -0.035 4.536 4.570 0.001 0.000 0.278 243 c C 2.702 176.702 174.090 -0.149 0.000 1.295 243 c CA 0.210 56.578 56.329 0.066 0.000 1.738 243 c CB -0.991 41.701 42.510 0.303 0.000 1.987 243 c HN 0.708 nan 8.230 nan 0.000 0.492 244 L N 0.094 121.215 121.223 -0.169 0.000 2.217 244 L HA -0.093 4.248 4.340 0.001 0.000 0.211 244 L C 2.704 179.458 176.870 -0.194 0.000 1.107 244 L CA 1.208 55.888 54.840 -0.266 0.000 0.783 244 L CB -0.576 41.390 42.059 -0.156 0.000 0.919 244 L HN 0.337 nan 8.230 nan 0.000 0.442 245 S N -0.019 115.613 115.700 -0.114 0.000 2.395 245 S HA -0.105 4.366 4.470 0.001 0.000 0.225 245 S C 1.827 176.384 174.600 -0.070 0.000 1.027 245 S CA 0.698 58.852 58.200 -0.077 0.000 0.965 245 S CB -0.008 63.165 63.200 -0.044 0.000 0.812 245 S HN 0.252 nan 8.310 nan 0.000 0.482 246 L N 2.001 123.187 121.223 -0.063 0.000 2.156 246 L HA 0.081 4.421 4.340 0.001 0.000 0.208 246 L C 2.404 179.248 176.870 -0.044 0.000 1.095 246 L CA 1.746 56.572 54.840 -0.023 0.000 0.770 246 L CB -0.927 41.147 42.059 0.024 0.000 0.914 246 L HN 0.382 nan 8.230 nan 0.000 0.439 247 Q N -0.439 119.267 119.800 -0.157 0.000 2.045 247 Q HA -0.320 4.021 4.340 0.001 0.000 0.206 247 Q C 1.907 177.831 176.000 -0.126 0.000 0.991 247 Q CA 2.432 58.108 55.803 -0.212 0.000 0.851 247 Q CB -0.230 28.172 28.738 -0.560 0.000 0.911 247 Q HN 0.714 nan 8.270 nan 0.000 0.418 248 D N -0.577 119.745 120.400 -0.129 0.000 2.106 248 D HA -0.206 4.435 4.640 0.001 0.000 0.191 248 D C 1.902 178.176 176.300 -0.043 0.000 0.997 248 D CA 2.041 55.992 54.000 -0.082 0.000 0.834 248 D CB -0.463 40.292 40.800 -0.073 0.000 0.956 248 D HN 0.197 nan 8.370 nan 0.000 0.448 249 S N -1.466 114.215 115.700 -0.030 0.000 2.402 249 S HA -0.170 4.301 4.470 0.001 0.000 0.229 249 S C 2.273 176.879 174.600 0.010 0.000 1.021 249 S CA 1.183 59.380 58.200 -0.005 0.000 0.974 249 S CB -0.918 62.283 63.200 0.002 0.000 0.800 249 S HN 0.630 nan 8.310 nan 0.000 0.484 250 c N 1.482 120.090 118.600 0.014 0.000 2.446 250 c HA 0.158 4.729 4.570 0.001 0.000 0.277 250 c C 2.467 176.567 174.090 0.018 0.000 1.275 250 c CA 0.934 57.283 56.329 0.034 0.000 1.727 250 c CB -1.255 41.297 42.510 0.069 0.000 2.010 250 c HN 0.598 nan 8.230 nan 0.000 0.486 251 K N 0.493 120.892 120.400 -0.003 0.000 2.362 251 K HA -0.085 4.236 4.320 0.001 0.000 0.200 251 K C 2.002 178.605 176.600 0.005 0.000 1.046 251 K CA 1.780 58.061 56.287 -0.010 0.000 0.952 251 K CB -0.160 32.319 32.500 -0.035 0.000 0.753 251 K HN 0.821 nan 8.250 nan 0.000 0.466 252 T N -0.802 113.758 114.554 0.010 0.000 2.812 252 T HA -0.094 4.257 4.350 0.001 0.000 0.264 252 T C 1.102 175.829 174.700 0.046 0.000 1.042 252 T CA 0.452 62.566 62.100 0.023 0.000 1.140 252 T CB -0.224 68.655 68.868 0.017 0.000 0.870 252 T HN -0.026 nan 8.240 nan 0.000 0.445 253 N N 0.648 119.376 118.700 0.046 0.000 2.520 253 N HA 0.090 4.831 4.740 0.001 0.000 0.273 253 N C 0.356 175.913 175.510 0.079 0.000 1.155 253 N CA -0.457 52.635 53.050 0.069 0.000 0.967 253 N CB 0.816 39.337 38.487 0.057 0.000 1.092 253 N HN 0.314 nan 8.380 nan 0.000 0.457 254 Y N 4.374 124.692 120.300 0.031 0.000 2.200 254 Y HA -0.065 4.486 4.550 0.001 0.000 0.290 254 Y C 1.757 177.681 175.900 0.040 0.000 1.137 254 Y CA 1.548 59.667 58.100 0.032 0.000 1.163 254 Y CB -0.112 38.365 38.460 0.028 0.000 0.988 254 Y HN 0.640 nan 8.280 nan 0.000 0.518 255 I N -1.008 119.490 120.570 -0.120 0.000 2.179 255 I HA -0.330 3.841 4.170 0.001 0.000 0.242 255 I C 2.812 178.827 176.117 -0.170 0.000 1.088 255 I CA 1.380 62.574 61.300 -0.177 0.000 1.357 255 I CB -0.798 37.219 38.000 0.030 0.000 1.051 255 I HN 0.397 nan 8.210 nan 0.000 0.409 256 c N 1.291 119.849 118.600 -0.070 0.000 2.446 256 c HA -0.137 4.434 4.570 0.001 0.000 0.277 256 c C 3.112 177.185 174.090 -0.029 0.000 1.275 256 c CA 1.004 57.321 56.329 -0.019 0.000 1.727 256 c CB -0.990 41.539 42.510 0.031 0.000 2.010 256 c HN 0.446 nan 8.230 nan 0.000 0.486 257 R N 0.266 120.723 120.500 -0.070 0.000 2.096 257 R HA -0.123 4.217 4.340 0.001 0.000 0.235 257 R C 2.404 178.649 176.300 -0.092 0.000 1.127 257 R CA 1.970 58.034 56.100 -0.060 0.000 0.968 257 R CB -0.516 29.751 30.300 -0.055 0.000 0.861 257 R HN 0.595 nan 8.270 nan 0.000 0.440 258 S N -0.094 115.467 115.700 -0.231 0.000 2.371 258 S HA -0.045 4.426 4.470 0.001 0.000 0.224 258 S C 1.881 176.436 174.600 -0.075 0.000 1.029 258 S CA 0.634 58.700 58.200 -0.224 0.000 0.978 258 S CB -0.033 62.863 63.200 -0.506 0.000 0.833 258 S HN 0.345 nan 8.310 nan 0.000 0.466 259 R N 0.432 120.900 120.500 -0.054 0.000 2.161 259 R HA 0.192 4.533 4.340 0.001 0.000 0.213 259 R C 2.166 178.541 176.300 0.126 0.000 1.055 259 R CA 0.486 56.599 56.100 0.021 0.000 0.996 259 R CB -1.316 28.977 30.300 -0.011 0.000 0.901 259 R HN 0.430 nan 8.270 nan 0.000 0.456 260 L N 0.883 122.198 121.223 0.155 0.000 2.093 260 L HA 0.025 4.365 4.340 0.001 0.000 0.208 260 L C 2.111 179.197 176.870 0.359 0.000 1.085 260 L CA 1.650 56.682 54.840 0.320 0.000 0.755 260 L CB -0.490 41.737 42.059 0.280 0.000 0.904 260 L HN 0.113 nan 8.230 nan 0.000 0.435 261 A N -1.083 121.847 122.820 0.184 0.000 1.929 261 A HA -0.142 4.178 4.320 0.001 0.000 0.216 261 A C 1.952 179.637 177.584 0.169 0.000 1.176 261 A CA 1.493 53.614 52.037 0.140 0.000 0.628 261 A CB -0.619 18.412 19.000 0.051 0.000 0.816 261 A HN 0.461 nan 8.150 nan 0.000 0.444 262 D N -0.815 119.679 120.400 0.155 0.000 2.144 262 D HA -0.136 4.505 4.640 0.001 0.000 0.199 262 D C 1.569 177.994 176.300 0.208 0.000 0.984 262 D CA 1.131 55.218 54.000 0.145 0.000 0.834 262 D CB -0.429 40.440 40.800 0.114 0.000 0.955 262 D HN 0.428 nan 8.370 nan 0.000 0.465 263 F N 0.889 120.909 119.950 0.118 0.000 2.069 263 F HA -0.186 4.341 4.527 0.001 0.000 0.298 263 F C 2.072 177.947 175.800 0.124 0.000 1.113 263 F CA 1.225 59.283 58.000 0.097 0.000 1.214 263 F CB -0.850 38.207 39.000 0.096 0.000 0.978 263 F HN -0.145 nan 8.300 nan 0.000 0.474 264 F N 0.417 120.279 119.950 -0.147 0.000 2.216 264 F HA -0.209 4.319 4.527 0.001 0.000 0.300 264 F C 2.444 178.155 175.800 -0.149 0.000 1.085 264 F CA 1.899 59.702 58.000 -0.328 0.000 1.326 264 F CB -0.876 37.904 39.000 -0.367 0.000 1.027 264 F HN -0.036 nan 8.300 nan 0.000 0.497 265 T N -0.567 114.038 114.554 0.084 0.000 2.698 265 T HA -0.126 4.225 4.350 0.001 0.000 0.260 265 T C 1.674 176.384 174.700 0.016 0.000 1.044 265 T CA 1.418 63.547 62.100 0.050 0.000 1.149 265 T CB -0.306 68.595 68.868 0.056 0.000 0.864 265 T HN 0.108 nan 8.240 nan 0.000 0.419 266 N N 0.757 119.468 118.700 0.017 0.000 2.244 266 N HA -0.027 4.714 4.740 0.001 0.000 0.183 266 N C 1.238 176.716 175.510 -0.053 0.000 1.016 266 N CA 0.629 53.682 53.050 0.005 0.000 0.866 266 N CB -0.467 38.048 38.487 0.048 0.000 0.980 266 N HN 0.381 nan 8.380 nan 0.000 0.430 267 c N 2.025 120.534 118.600 -0.151 0.000 2.589 267 c HA 0.176 4.747 4.570 0.001 0.000 0.307 267 c C 0.766 174.658 174.090 -0.330 0.000 1.328 267 c CA -0.792 55.357 56.329 -0.300 0.000 1.742 267 c CB -1.838 40.366 42.510 -0.510 0.000 2.037 267 c HN 0.392 nan 8.230 nan 0.000 0.592 268 Q N 1.256 120.999 119.800 -0.095 0.000 2.259 268 Q HA 0.437 4.778 4.340 0.001 0.000 0.246 268 Q C -2.567 173.399 176.000 -0.057 0.000 0.920 268 Q CA -1.476 54.330 55.803 0.005 0.000 0.895 268 Q CB 0.453 29.240 28.738 0.082 0.000 1.220 268 Q HN 0.088 nan 8.270 nan 0.000 0.439 269 P HA -0.163 nan 4.420 nan 0.000 0.271 269 P C 0.538 177.818 177.300 -0.034 0.000 1.212 269 P CA 0.144 63.217 63.100 -0.046 0.000 0.788 269 P CB 0.333 32.020 31.700 -0.021 0.000 0.865 270 E N 0.781 120.959 120.200 -0.038 0.000 2.273 270 E HA -0.204 4.146 4.350 0.001 0.000 0.198 270 E C 1.239 177.823 176.600 -0.026 0.000 1.002 270 E CA 1.393 57.771 56.400 -0.037 0.000 0.828 270 E CB -0.861 28.816 29.700 -0.039 0.000 0.747 270 E HN 0.592 nan 8.360 nan 0.000 0.491 271 S N -3.599 112.092 115.700 -0.016 0.000 3.171 271 S HA -0.262 4.209 4.470 0.001 0.000 0.279 271 S C 0.471 175.065 174.600 -0.010 0.000 1.294 271 S CA 1.669 59.863 58.200 -0.010 0.000 1.077 271 S CB -2.190 61.005 63.200 -0.009 0.000 1.298 271 S HN 0.972 nan 8.310 nan 0.000 0.666 272 R N 0.433 120.925 120.500 -0.014 0.000 2.603 272 R HA 0.811 5.151 4.340 0.001 0.000 0.225 272 R C 1.204 177.499 176.300 -0.009 0.000 1.300 272 R CA 0.472 56.565 56.100 -0.012 0.000 1.075 272 R CB -0.694 29.597 30.300 -0.015 0.000 1.663 272 R HN 0.552 nan 8.270 nan 0.000 0.546 273 S N 0.251 115.946 115.700 -0.008 0.000 2.743 273 S HA 0.214 4.685 4.470 0.001 0.000 0.230 273 S C 0.213 174.808 174.600 -0.007 0.000 0.950 273 S CA 0.403 58.600 58.200 -0.005 0.000 0.976 273 S CB -1.349 61.849 63.200 -0.004 0.000 0.779 273 S HN 0.764 nan 8.310 nan 0.000 0.487 274 V N -0.743 119.164 119.914 -0.012 0.000 2.547 274 V HA 0.628 4.748 4.120 0.001 0.000 0.299 274 V C 0.230 176.312 176.094 -0.019 0.000 1.040 274 V CA -0.578 61.712 62.300 -0.015 0.000 0.913 274 V CB 1.783 33.595 31.823 -0.019 0.000 0.992 274 V HN 0.066 nan 8.190 nan 0.000 0.449 275 S N 4.380 120.067 115.700 -0.022 0.000 2.945 275 S HA 0.374 4.845 4.470 0.001 0.000 0.227 275 S C 0.020 174.590 174.600 -0.050 0.000 1.353 275 S CA -0.326 57.855 58.200 -0.032 0.000 1.236 275 S CB -1.256 61.928 63.200 -0.026 0.000 1.069 275 S HN 0.872 nan 8.310 nan 0.000 0.509 276 N N 0.934 119.606 118.700 -0.047 0.000 2.396 276 N HA 0.389 5.130 4.740 0.001 0.000 0.275 276 N C -0.749 174.732 175.510 -0.049 0.000 1.218 276 N CA -0.471 52.550 53.050 -0.049 0.000 0.812 276 N CB 1.889 40.357 38.487 -0.032 0.000 1.592 276 N HN 0.379 nan 8.380 nan 0.000 0.480 277 c N 1.463 120.038 118.600 -0.043 0.000 2.451 277 c HA 0.789 5.359 4.570 0.001 0.000 0.391 277 c C 0.140 174.178 174.090 -0.086 0.000 1.286 277 c CA -0.739 55.557 56.329 -0.055 0.000 1.935 277 c CB -0.127 42.350 42.510 -0.055 0.000 2.188 277 c HN 0.592 nan 8.230 nan 0.000 0.523 278 L N 0.748 121.871 121.223 -0.167 0.000 2.400 278 L HA 0.568 4.908 4.340 0.001 0.000 0.264 278 L C 1.778 178.256 176.870 -0.653 0.000 1.061 278 L CA -0.155 54.517 54.840 -0.280 0.000 0.799 278 L CB 0.522 42.464 42.059 -0.195 0.000 1.240 278 L HN 1.023 nan 8.230 nan 0.000 0.461 279 K N 0.616 120.567 120.400 -0.749 0.000 2.148 279 K HA -0.066 4.254 4.320 0.001 0.000 0.204 279 K C 1.836 178.029 176.600 -0.678 0.000 1.050 279 K CA 1.635 57.214 56.287 -1.180 0.000 0.942 279 K CB -1.338 30.866 32.500 -0.493 0.000 0.724 279 K HN 0.811 nan 8.250 nan 0.000 0.446 280 E N 1.616 121.603 120.200 -0.356 0.000 2.478 280 E HA -0.096 4.255 4.350 0.001 0.000 0.198 280 E C 1.653 178.175 176.600 -0.130 0.000 1.046 280 E CA 0.919 57.215 56.400 -0.174 0.000 0.870 280 E CB -0.589 29.042 29.700 -0.114 0.000 0.818 280 E HN 0.702 nan 8.360 nan 0.000 0.527 281 N N -0.780 117.804 118.700 -0.193 0.000 2.373 281 N HA 0.013 4.753 4.740 0.001 0.000 0.181 281 N C 0.963 176.498 175.510 0.042 0.000 1.082 281 N CA 0.206 53.210 53.050 -0.076 0.000 0.885 281 N CB 0.008 38.445 38.487 -0.084 0.000 0.977 281 N HN 0.417 nan 8.380 nan 0.000 0.462 282 Y N 2.012 122.289 120.300 -0.040 0.000 2.097 282 Y HA -0.075 4.475 4.550 0.001 0.000 0.282 282 Y C 2.523 178.395 175.900 -0.046 0.000 1.152 282 Y CA 0.526 58.591 58.100 -0.058 0.000 1.136 282 Y CB -1.019 37.418 38.460 -0.038 0.000 0.975 282 Y HN 0.027 nan 8.280 nan 0.000 0.498 283 A N 0.101 123.032 122.820 0.185 0.000 1.902 283 A HA -0.177 4.144 4.320 0.001 0.000 0.217 283 A C 1.967 179.625 177.584 0.123 0.000 1.181 283 A CA 1.975 54.109 52.037 0.161 0.000 0.623 283 A CB -0.754 18.344 19.000 0.165 0.000 0.818 283 A HN 0.355 nan 8.150 nan 0.000 0.443 284 D N -0.879 119.577 120.400 0.092 0.000 2.178 284 D HA -0.125 4.516 4.640 0.001 0.000 0.201 284 D C 1.905 178.246 176.300 0.068 0.000 0.980 284 D CA 1.184 55.230 54.000 0.077 0.000 0.842 284 D CB -0.691 40.142 40.800 0.055 0.000 0.948 284 D HN 0.463 nan 8.370 nan 0.000 0.472 285 c N 0.178 118.803 118.600 0.041 0.000 2.453 285 c HA -0.022 4.549 4.570 0.001 0.000 0.277 285 c C 2.712 176.794 174.090 -0.013 0.000 1.262 285 c CA 0.300 56.639 56.329 0.017 0.000 1.718 285 c CB -1.166 41.323 42.510 -0.036 0.000 2.031 285 c HN 0.274 nan 8.230 nan 0.000 0.480 286 L N 0.475 121.611 121.223 -0.145 0.000 2.093 286 L HA -0.091 4.250 4.340 0.001 0.000 0.208 286 L C 2.524 179.343 176.870 -0.084 0.000 1.085 286 L CA 1.115 55.744 54.840 -0.352 0.000 0.755 286 L CB -0.846 40.761 42.059 -0.754 0.000 0.904 286 L HN 0.379 nan 8.230 nan 0.000 0.435 287 L N 0.359 121.638 121.223 0.093 0.000 2.042 287 L HA -0.174 4.166 4.340 0.001 0.000 0.210 287 L C 2.637 179.568 176.870 0.101 0.000 1.076 287 L CA 1.999 56.955 54.840 0.192 0.000 0.749 287 L CB -0.533 41.642 42.059 0.193 0.000 0.893 287 L HN 0.152 nan 8.230 nan 0.000 0.432 288 A N -1.611 121.276 122.820 0.112 0.000 1.930 288 A HA -0.251 4.070 4.320 0.001 0.000 0.217 288 A C 2.261 179.904 177.584 0.097 0.000 1.175 288 A CA 1.624 53.744 52.037 0.137 0.000 0.627 288 A CB -1.116 18.013 19.000 0.214 0.000 0.815 288 A HN 0.636 nan 8.150 nan 0.000 0.443 289 Y N 1.921 122.199 120.300 -0.036 0.000 2.200 289 Y HA -0.219 4.331 4.550 0.001 0.000 0.290 289 Y C 2.867 178.631 175.900 -0.226 0.000 1.137 289 Y CA 1.983 59.955 58.100 -0.213 0.000 1.163 289 Y CB -0.310 38.024 38.460 -0.210 0.000 0.988 289 Y HN 0.421 nan 8.280 nan 0.000 0.518 290 S N -0.940 114.656 115.700 -0.174 0.000 2.402 290 S HA -0.077 4.394 4.470 0.001 0.000 0.229 290 S C 2.233 176.519 174.600 -0.524 0.000 1.021 290 S CA 0.837 58.739 58.200 -0.496 0.000 0.974 290 S CB -1.269 61.661 63.200 -0.450 0.000 0.800 290 S HN 0.513 nan 8.310 nan 0.000 0.484 291 G N 1.240 109.885 108.800 -0.257 0.000 2.559 291 G HA2 0.088 4.048 3.960 0.001 0.000 0.216 291 G HA3 0.088 4.048 3.960 0.001 0.000 0.216 291 G C 1.259 176.054 174.900 -0.174 0.000 1.126 291 G CA 0.339 45.347 45.100 -0.152 0.000 0.778 291 G HN 0.521 nan 8.290 nan 0.000 0.543 292 L N 0.084 121.135 121.223 -0.287 0.000 2.395 292 L HA 0.257 4.597 4.340 0.001 0.000 0.218 292 L C 0.788 177.499 176.870 -0.266 0.000 1.130 292 L CA -0.028 54.657 54.840 -0.258 0.000 0.826 292 L CB -0.017 41.825 42.059 -0.361 0.000 0.941 292 L HN 0.126 nan 8.230 nan 0.000 0.451 293 I N 0.476 120.845 120.570 -0.335 0.000 2.436 293 I HA 0.125 4.295 4.170 0.001 0.000 0.289 293 I C 1.149 177.129 176.117 -0.227 0.000 1.083 293 I CA 0.526 61.651 61.300 -0.292 0.000 1.372 293 I CB 0.511 38.331 38.000 -0.299 0.000 1.408 293 I HN 0.247 nan 8.210 nan 0.000 0.516 294 G N 3.403 111.954 108.800 -0.415 0.000 2.184 294 G HA2 -0.210 3.751 3.960 0.001 0.000 0.206 294 G HA3 -0.210 3.751 3.960 0.001 0.000 0.206 294 G C 0.222 174.989 174.900 -0.221 0.000 0.995 294 G CA 0.026 44.813 45.100 -0.521 0.000 0.651 294 G HN 0.700 nan 8.290 nan 0.000 0.511 295 T N -2.300 112.175 114.554 -0.132 0.000 2.937 295 T HA 0.652 5.003 4.350 0.001 0.000 0.283 295 T C 1.877 176.680 174.700 0.171 0.000 1.012 295 T CA 0.637 62.781 62.100 0.074 0.000 0.997 295 T CB 1.611 70.495 68.868 0.026 0.000 1.136 295 T HN 1.382 nan 8.240 nan 0.000 0.551 296 V N -1.206 118.807 119.914 0.165 0.000 2.688 296 V HA -0.015 4.106 4.120 0.001 0.000 0.256 296 V C 1.718 177.887 176.094 0.125 0.000 1.084 296 V CA 1.789 64.178 62.300 0.148 0.000 1.103 296 V CB -1.236 30.641 31.823 0.091 0.000 0.688 296 V HN 0.781 nan 8.190 nan 0.000 0.480 297 M N 1.476 121.134 119.600 0.098 0.000 2.637 297 M HA 0.370 4.851 4.480 0.001 0.000 0.286 297 M C 0.487 176.800 176.300 0.023 0.000 1.246 297 M CA -0.068 55.284 55.300 0.086 0.000 0.978 297 M CB -1.127 31.560 32.600 0.144 0.000 1.417 297 M HN 0.304 nan 8.290 nan 0.000 0.487 298 T N 4.145 118.718 114.554 0.032 0.000 2.871 298 T HA 0.185 4.535 4.350 0.001 0.000 0.296 298 T C -2.498 172.250 174.700 0.080 0.000 0.998 298 T CA -0.336 61.753 62.100 -0.019 0.000 1.162 298 T CB 0.083 68.933 68.868 -0.029 0.000 0.947 298 T HN 0.297 nan 8.240 nan 0.000 0.536 299 P HA 0.537 nan 4.420 nan 0.000 0.292 299 P C -0.744 176.407 177.300 -0.248 0.000 1.300 299 P CA -0.917 62.139 63.100 -0.075 0.000 0.900 299 P CB 1.480 33.086 31.700 -0.157 0.000 1.139 300 N N 0.053 118.496 118.700 -0.429 0.000 2.610 300 N HA 0.325 5.066 4.740 0.001 0.000 0.264 300 N C -1.351 173.967 175.510 -0.320 0.000 1.348 300 N CA -0.676 52.039 53.050 -0.558 0.000 0.819 300 N CB 0.657 38.509 38.487 -1.058 0.000 1.521 300 N HN 0.174 nan 8.380 nan 0.000 0.497 301 Y N 0.396 120.632 120.300 -0.106 0.000 2.717 301 Y HA -0.013 4.538 4.550 0.001 0.000 0.330 301 Y C 1.942 177.839 175.900 -0.004 0.000 1.217 301 Y CA 0.005 58.090 58.100 -0.026 0.000 1.506 301 Y CB 0.337 38.789 38.460 -0.012 0.000 1.268 301 Y HN 0.347 nan 8.280 nan 0.000 0.561 302 V N -1.085 118.938 119.914 0.183 0.000 2.871 302 V HA -0.007 4.114 4.120 0.001 0.000 0.256 302 V C 0.134 176.325 176.094 0.162 0.000 1.082 302 V CA 1.489 63.898 62.300 0.181 0.000 1.105 302 V CB -0.589 31.320 31.823 0.143 0.000 0.713 302 V HN 0.831 nan 8.190 nan 0.000 0.473 303 D N -1.312 119.172 120.400 0.141 0.000 2.781 303 D HA 0.396 5.037 4.640 0.001 0.000 0.295 303 D C -0.074 176.270 176.300 0.073 0.000 1.143 303 D CA -0.204 53.856 54.000 0.100 0.000 1.076 303 D CB 0.936 41.781 40.800 0.074 0.000 1.444 303 D HN -0.104 nan 8.370 nan 0.000 0.567 304 S N -1.000 114.724 115.700 0.040 0.000 2.537 304 S HA 0.281 4.751 4.470 0.001 0.000 0.246 304 S C 0.467 175.060 174.600 -0.013 0.000 1.036 304 S CA -0.114 58.087 58.200 0.002 0.000 1.041 304 S CB -0.403 62.800 63.200 0.006 0.000 0.799 304 S HN 0.460 nan 8.310 nan 0.000 0.456 305 S N 0.978 116.678 115.700 -0.001 0.000 3.171 305 S HA 0.241 4.712 4.470 0.001 0.000 0.258 305 S C 0.903 175.500 174.600 -0.003 0.000 1.083 305 S CA 0.415 58.614 58.200 -0.003 0.000 0.801 305 S CB -0.005 63.202 63.200 0.011 0.000 0.831 305 S HN 0.529 nan 8.310 nan 0.000 0.462 306 S N 0.631 116.345 115.700 0.022 0.000 2.776 306 S HA 0.665 5.136 4.470 0.001 0.000 0.306 306 S C 0.038 174.692 174.600 0.089 0.000 1.114 306 S CA -0.559 57.663 58.200 0.036 0.000 0.973 306 S CB 0.749 63.972 63.200 0.039 0.000 1.250 306 S HN 0.168 nan 8.310 nan 0.000 0.549 307 L N 1.475 122.760 121.223 0.103 0.000 2.628 307 L HA 0.422 4.763 4.340 0.001 0.000 0.229 307 L C 1.195 178.150 176.870 0.141 0.000 1.137 307 L CA 0.389 55.349 54.840 0.200 0.000 0.909 307 L CB -0.383 41.730 42.059 0.090 0.000 1.137 307 L HN 0.785 nan 8.230 nan 0.000 0.470 308 S N 0.321 116.082 115.700 0.101 0.000 2.525 308 S HA 0.353 4.824 4.470 0.001 0.000 0.285 308 S C 0.008 174.643 174.600 0.059 0.000 1.283 308 S CA -0.343 57.890 58.200 0.054 0.000 1.072 308 S CB 0.105 63.339 63.200 0.056 0.000 0.867 308 S HN 0.143 nan 8.310 nan 0.000 0.492 309 V N 1.909 121.827 119.914 0.007 0.000 3.126 309 V HA 1.085 5.206 4.120 0.001 0.000 0.314 309 V C -0.213 175.952 176.094 0.118 0.000 1.138 309 V CA -0.559 61.740 62.300 -0.002 0.000 1.034 309 V CB 1.172 32.925 31.823 -0.117 0.000 1.075 309 V HN 1.292 nan 8.190 nan 0.000 0.442 310 A N 1.884 124.764 122.820 0.100 0.000 2.590 310 A HA 0.880 5.201 4.320 0.001 0.000 0.294 310 A C -3.358 174.204 177.584 -0.037 0.000 1.046 310 A CA -1.068 50.962 52.037 -0.012 0.000 0.684 310 A CB 1.149 20.177 19.000 0.047 0.000 1.279 310 A HN 0.706 nan 8.150 nan 0.000 0.415 311 P HA 0.136 nan 4.420 nan 0.000 0.286 311 P C -0.249 177.087 177.300 0.061 0.000 1.293 311 P CA -0.283 62.756 63.100 -0.102 0.000 0.770 311 P CB 0.455 31.979 31.700 -0.293 0.000 1.206 312 W N 2.251 123.422 121.300 -0.217 0.000 1.664 312 W HA 0.388 5.049 4.660 0.002 0.000 0.428 312 W C -1.041 175.387 176.519 -0.151 0.000 0.726 312 W CA -0.205 56.938 57.345 -0.337 0.000 1.774 312 W CB -0.126 29.043 29.460 -0.486 0.000 1.801 312 W HN 0.351 nan 8.180 nan 0.000 0.243 313 c N 2.582 121.036 118.600 -0.243 0.000 3.288 313 c HA 0.771 5.341 4.570 0.001 0.000 0.318 313 c C -0.787 173.201 174.090 -0.171 0.000 1.356 313 c CA -0.775 55.450 56.329 -0.174 0.000 1.359 313 c CB 1.707 44.212 42.510 -0.009 0.000 1.688 313 c HN 0.608 nan 8.230 nan 0.000 0.467 314 D N -1.014 119.317 120.400 -0.115 0.000 2.744 314 D HA 0.472 5.113 4.640 0.001 0.000 0.304 314 D C -0.528 175.763 176.300 -0.014 0.000 1.179 314 D CA -0.550 53.407 54.000 -0.071 0.000 1.024 314 D CB 0.840 41.569 40.800 -0.119 0.000 1.453 314 D HN 0.600 nan 8.370 nan 0.000 0.529 315 c N 0.317 118.918 118.600 0.001 0.000 2.668 315 c HA 0.474 5.044 4.570 0.001 0.000 0.301 315 c C 0.232 174.324 174.090 0.003 0.000 1.351 315 c CA -0.307 56.034 56.329 0.020 0.000 1.757 315 c CB -1.621 40.918 42.510 0.047 0.000 2.179 315 c HN 0.445 nan 8.230 nan 0.000 0.586 316 S N 2.007 117.699 115.700 -0.014 0.000 2.549 316 S HA 0.086 4.556 4.470 0.001 0.000 0.286 316 S C 0.475 175.068 174.600 -0.011 0.000 1.314 316 S CA 0.281 58.472 58.200 -0.015 0.000 1.062 316 S CB -0.154 63.030 63.200 -0.026 0.000 0.865 316 S HN 0.806 nan 8.310 nan 0.000 0.498 317 N N 1.251 119.947 118.700 -0.007 0.000 2.738 317 N HA -0.156 4.585 4.740 0.001 0.000 0.249 317 N C 0.293 175.800 175.510 -0.006 0.000 1.047 317 N CA 0.680 53.726 53.050 -0.006 0.000 0.707 317 N CB -1.374 37.108 38.487 -0.008 0.000 0.937 317 N HN 0.461 nan 8.380 nan 0.000 0.545 318 S N -0.812 114.887 115.700 -0.002 0.000 2.562 318 S HA 0.231 4.702 4.470 0.001 0.000 0.221 318 S C 1.898 176.496 174.600 -0.002 0.000 0.975 318 S CA 0.291 58.491 58.200 -0.000 0.000 0.918 318 S CB 0.061 63.267 63.200 0.010 0.000 0.772 318 S HN 0.957 nan 8.310 nan 0.000 0.531 319 G N 2.853 111.652 108.800 -0.001 0.000 2.629 319 G HA2 -0.426 3.535 3.960 0.001 0.000 0.313 319 G HA3 -0.426 3.535 3.960 0.001 0.000 0.313 319 G C 0.685 175.585 174.900 0.001 0.000 1.217 319 G CA 0.727 45.826 45.100 -0.002 0.000 0.994 319 G HN 0.439 nan 8.290 nan 0.000 0.549 320 N N 1.834 120.534 118.700 -0.001 0.000 2.463 320 N HA 0.102 4.843 4.740 0.001 0.000 0.181 320 N C 0.879 176.391 175.510 0.003 0.000 1.078 320 N CA 1.198 54.248 53.050 0.001 0.000 0.902 320 N CB 0.050 38.537 38.487 -0.001 0.000 0.970 320 N HN 0.500 nan 8.380 nan 0.000 0.451 321 D N 0.226 120.627 120.400 0.002 0.000 2.587 321 D HA -0.002 4.638 4.640 0.001 0.000 0.233 321 D C 1.372 177.681 176.300 0.016 0.000 1.213 321 D CA -0.184 53.819 54.000 0.005 0.000 0.827 321 D CB 0.456 41.252 40.800 -0.006 0.000 1.006 321 D HN 0.147 nan 8.370 nan 0.000 0.490 322 L N 1.108 122.343 121.223 0.019 0.000 2.093 322 L HA -0.124 4.216 4.340 0.001 0.000 0.208 322 L C 2.129 179.025 176.870 0.043 0.000 1.085 322 L CA 1.812 56.669 54.840 0.029 0.000 0.755 322 L CB -0.184 41.889 42.059 0.023 0.000 0.904 322 L HN -0.156 nan 8.230 nan 0.000 0.435 323 E N 0.045 120.269 120.200 0.039 0.000 2.058 323 E HA -0.230 4.121 4.350 0.001 0.000 0.194 323 E C 1.829 178.470 176.600 0.069 0.000 0.997 323 E CA 1.802 58.231 56.400 0.049 0.000 0.801 323 E CB -0.261 29.461 29.700 0.037 0.000 0.746 323 E HN 0.542 nan 8.360 nan 0.000 0.450 324 D N -0.766 119.671 120.400 0.062 0.000 2.224 324 D HA -0.122 4.519 4.640 0.001 0.000 0.205 324 D C 1.983 178.360 176.300 0.128 0.000 0.965 324 D CA 0.899 54.946 54.000 0.078 0.000 0.852 324 D CB -0.491 40.331 40.800 0.037 0.000 0.947 324 D HN 0.286 nan 8.370 nan 0.000 0.494 325 c N 0.383 119.050 118.600 0.112 0.000 2.476 325 c HA 0.008 4.578 4.570 0.001 0.000 0.278 325 c C 2.748 176.978 174.090 0.234 0.000 1.274 325 c CA 0.223 56.646 56.329 0.157 0.000 1.713 325 c CB -1.153 41.411 42.510 0.091 0.000 2.039 325 c HN 0.244 nan 8.230 nan 0.000 0.484 326 L N 0.652 121.972 121.223 0.163 0.000 2.201 326 L HA -0.090 4.250 4.340 0.001 0.000 0.212 326 L C 2.713 179.692 176.870 0.182 0.000 1.105 326 L CA 1.523 56.455 54.840 0.152 0.000 0.775 326 L CB -0.668 41.450 42.059 0.099 0.000 0.913 326 L HN 0.387 nan 8.230 nan 0.000 0.440 327 K N -0.041 120.476 120.400 0.196 0.000 2.057 327 K HA -0.194 4.127 4.320 0.001 0.000 0.206 327 K C 2.130 178.915 176.600 0.309 0.000 1.050 327 K CA 1.321 57.734 56.287 0.209 0.000 0.935 327 K CB -0.123 32.481 32.500 0.173 0.000 0.715 327 K HN 0.099 nan 8.250 nan 0.000 0.439 328 F N 1.112 121.196 119.950 0.224 0.000 2.134 328 F HA -0.193 4.335 4.527 0.001 0.000 0.299 328 F C 1.741 177.824 175.800 0.471 0.000 1.097 328 F CA 1.035 59.245 58.000 0.350 0.000 1.264 328 F CB -0.202 38.957 39.000 0.265 0.000 1.001 328 F HN 0.012 nan 8.300 nan 0.000 0.479 329 L N 0.838 122.252 121.223 0.318 0.000 2.131 329 L HA -0.071 4.269 4.340 0.001 0.000 0.206 329 L C 1.907 178.900 176.870 0.205 0.000 1.087 329 L CA 1.672 56.649 54.840 0.228 0.000 0.767 329 L CB -1.131 41.057 42.059 0.215 0.000 0.917 329 L HN 0.137 nan 8.230 nan 0.000 0.441 330 N N -1.187 117.618 118.700 0.174 0.000 2.512 330 N HA -0.157 4.584 4.740 0.001 0.000 0.183 330 N C 1.612 177.168 175.510 0.077 0.000 1.073 330 N CA 0.696 53.814 53.050 0.115 0.000 0.911 330 N CB -0.049 38.491 38.487 0.089 0.000 0.964 330 N HN 0.328 nan 8.380 nan 0.000 0.447 331 F N 0.325 120.231 119.950 -0.073 0.000 2.293 331 F HA -0.037 4.490 4.527 0.001 0.000 0.300 331 F C 1.475 177.089 175.800 -0.310 0.000 1.086 331 F CA 1.071 58.897 58.000 -0.291 0.000 1.375 331 F CB -0.002 38.693 39.000 -0.507 0.000 1.045 331 F HN -0.106 nan 8.300 nan 0.000 0.516 332 F N 0.007 119.963 119.950 0.010 0.000 2.164 332 F HA 0.052 4.579 4.527 0.001 0.000 0.287 332 F C 2.338 178.106 175.800 -0.054 0.000 1.086 332 F CA 1.084 59.096 58.000 0.020 0.000 1.249 332 F CB -0.675 38.335 39.000 0.017 0.000 1.059 332 F HN -0.371 nan 8.300 nan 0.000 0.490 333 K N -0.740 119.764 120.400 0.173 0.000 2.217 333 K HA -0.138 4.182 4.320 0.001 0.000 0.202 333 K C -0.054 176.553 176.600 0.011 0.000 1.051 333 K CA 1.318 57.654 56.287 0.082 0.000 0.952 333 K CB -0.014 32.536 32.500 0.083 0.000 0.736 333 K HN 0.031 nan 8.250 nan 0.000 0.453 334 D N 0.258 120.643 120.400 -0.026 0.000 2.739 334 D HA 0.053 4.694 4.640 0.001 0.000 0.335 334 D C -1.418 174.793 176.300 -0.147 0.000 1.216 334 D CA -0.296 53.665 54.000 -0.065 0.000 0.808 334 D CB -0.041 40.740 40.800 -0.031 0.000 1.121 334 D HN -0.099 nan 8.370 nan 0.000 0.499 335 N N 0.458 119.027 118.700 -0.219 0.000 2.457 335 N HA 0.124 4.865 4.740 0.001 0.000 0.250 335 N C 0.714 176.061 175.510 -0.272 0.000 0.982 335 N CA 0.006 52.842 53.050 -0.356 0.000 0.941 335 N CB 1.410 39.572 38.487 -0.542 0.000 1.120 335 N HN 0.073 nan 8.380 nan 0.000 0.505 336 T N 1.256 115.676 114.554 -0.224 0.000 2.857 336 T HA -0.115 4.236 4.350 0.001 0.000 0.266 336 T C 1.995 176.603 174.700 -0.153 0.000 1.048 336 T CA 0.627 62.633 62.100 -0.156 0.000 1.139 336 T CB -0.252 68.552 68.868 -0.106 0.000 0.874 336 T HN 0.712 nan 8.240 nan 0.000 0.455 337 c N 1.279 119.771 118.600 -0.180 0.000 2.432 337 c HA 0.002 4.573 4.570 0.001 0.000 0.277 337 c C 2.524 176.502 174.090 -0.187 0.000 1.249 337 c CA 0.502 56.760 56.329 -0.118 0.000 1.725 337 c CB -1.427 40.992 42.510 -0.152 0.000 2.028 337 c HN 0.463 nan 8.230 nan 0.000 0.477 338 L N 1.748 122.798 121.223 -0.288 0.000 1.994 338 L HA -0.086 4.255 4.340 0.001 0.000 0.208 338 L C 2.618 179.270 176.870 -0.364 0.000 1.071 338 L CA 2.166 56.795 54.840 -0.352 0.000 0.745 338 L CB -1.141 40.691 42.059 -0.378 0.000 0.892 338 L HN 0.298 nan 8.230 nan 0.000 0.431 339 K N 0.065 120.295 120.400 -0.284 0.000 2.059 339 K HA -0.264 4.057 4.320 0.001 0.000 0.212 339 K C 1.917 178.368 176.600 -0.249 0.000 1.050 339 K CA 2.459 58.611 56.287 -0.225 0.000 0.927 339 K CB -0.538 31.868 32.500 -0.156 0.000 0.714 339 K HN 0.616 nan 8.250 nan 0.000 0.447 340 N N -0.384 118.157 118.700 -0.265 0.000 2.188 340 N HA -0.124 4.616 4.740 0.001 0.000 0.184 340 N C 1.833 176.915 175.510 -0.712 0.000 1.018 340 N CA 0.849 53.696 53.050 -0.339 0.000 0.858 340 N CB -0.082 38.311 38.487 -0.156 0.000 0.989 340 N HN 0.253 nan 8.380 nan 0.000 0.426 341 A N 1.315 123.632 122.820 -0.839 0.000 1.898 341 A HA -0.066 4.255 4.320 0.001 0.000 0.216 341 A C 2.103 179.329 177.584 -0.596 0.000 1.181 341 A CA 0.886 52.346 52.037 -0.961 0.000 0.620 341 A CB -0.510 18.139 19.000 -0.585 0.000 0.819 341 A HN 0.158 nan 8.150 nan 0.000 0.442 342 I N -0.914 119.340 120.570 -0.527 0.000 2.179 342 I HA -0.299 3.871 4.170 0.001 0.000 0.242 342 I C 2.801 178.824 176.117 -0.156 0.000 1.088 342 I CA 1.819 62.877 61.300 -0.403 0.000 1.357 342 I CB -0.378 37.428 38.000 -0.324 0.000 1.051 342 I HN 0.453 nan 8.210 nan 0.000 0.409 343 Q N 0.742 120.436 119.800 -0.177 0.000 2.124 343 Q HA -0.214 4.127 4.340 0.001 0.000 0.202 343 Q C 2.279 178.228 176.000 -0.086 0.000 0.977 343 Q CA 1.889 57.633 55.803 -0.100 0.000 0.850 343 Q CB -0.102 28.570 28.738 -0.109 0.000 0.901 343 Q HN 0.564 nan 8.270 nan 0.000 0.429 344 A N -0.205 122.511 122.820 -0.172 0.000 1.930 344 A HA -0.176 4.144 4.320 0.001 0.000 0.217 344 A C 1.806 179.389 177.584 -0.002 0.000 1.175 344 A CA 1.059 53.033 52.037 -0.105 0.000 0.627 344 A CB -0.833 18.050 19.000 -0.194 0.000 0.815 344 A HN 0.604 nan 8.150 nan 0.000 0.443 345 F N 0.717 120.610 119.950 -0.095 0.000 2.134 345 F HA 0.006 4.534 4.527 0.001 0.000 0.299 345 F C 1.976 177.811 175.800 0.057 0.000 1.097 345 F CA 1.719 59.728 58.000 0.014 0.000 1.264 345 F CB -0.071 38.962 39.000 0.056 0.000 1.001 345 F HN 0.213 nan 8.300 nan 0.000 0.479 346 G N -0.748 108.104 108.800 0.087 0.000 3.453 346 G HA2 0.016 3.976 3.960 0.001 0.000 0.263 346 G HA3 0.016 3.976 3.960 0.001 0.000 0.263 346 G C 0.827 175.721 174.900 -0.010 0.000 1.060 346 G CA -0.035 45.080 45.100 0.025 0.000 0.793 346 G HN 0.257 nan 8.290 nan 0.000 0.532 347 N N 0.493 119.177 118.700 -0.026 0.000 2.648 347 N HA 0.204 4.944 4.740 0.001 0.000 0.234 347 N C 1.137 176.625 175.510 -0.035 0.000 1.034 347 N CA 0.908 53.944 53.050 -0.024 0.000 1.205 347 N CB 0.341 38.816 38.487 -0.019 0.000 1.573 347 N HN 0.146 nan 8.380 nan 0.000 0.615 348 G N 0.000 108.781 108.800 -0.031 0.000 5.446 348 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 348 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 348 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 348 G HN 0.000 nan 8.290 nan 0.000 0.925