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_A 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 0.000 176.604 176.600 0.007 0.000 0.988 150 K CA 0.000 56.290 56.287 0.005 0.000 0.838 150 K CB 0.000 32.503 32.500 0.005 0.000 1.064 151 G N -0.329 108.476 108.800 0.008 0.000 2.272 151 G HA2 0.300 4.266 3.960 0.010 0.000 0.068 151 G HA3 0.300 4.266 3.960 0.010 0.000 0.068 151 G C -1.736 173.171 174.900 0.012 0.000 1.073 151 G CA 0.338 45.444 45.100 0.011 0.000 1.154 151 G HN 0.773 nan 8.290 nan 0.000 0.429 152 N N -0.780 117.930 118.700 0.017 0.000 2.745 152 N HA 0.357 5.103 4.740 0.010 0.000 0.256 152 N C 0.293 175.820 175.510 0.029 0.000 1.268 152 N CA -0.440 52.623 53.050 0.021 0.000 0.887 152 N CB 1.544 40.044 38.487 0.022 0.000 1.575 152 N HN 0.404 nan 8.380 nan 0.000 0.496 153 N N -0.463 118.258 118.700 0.035 0.000 2.300 153 N HA 0.010 4.756 4.740 0.010 0.000 0.179 153 N C 1.193 176.748 175.510 0.075 0.000 1.016 153 N CA 0.962 54.043 53.050 0.053 0.000 0.876 153 N CB 0.182 38.705 38.487 0.059 0.000 0.979 153 N HN 0.495 nan 8.380 nan 0.000 0.432 154 c N 0.177 118.817 118.600 0.066 0.000 2.440 154 c HA 0.066 4.642 4.570 0.010 0.000 0.278 154 c C 2.463 176.593 174.090 0.067 0.000 1.295 154 c CA 0.237 56.611 56.329 0.074 0.000 1.738 154 c CB -1.086 41.454 42.510 0.050 0.000 1.987 154 c HN 0.441 nan 8.230 nan 0.000 0.492 155 L N 0.751 122.003 121.223 0.049 0.000 2.072 155 L HA -0.117 4.229 4.340 0.010 0.000 0.205 155 L C 2.258 179.158 176.870 0.051 0.000 1.079 155 L CA 1.454 56.320 54.840 0.043 0.000 0.752 155 L CB -0.578 41.498 42.059 0.030 0.000 0.906 155 L HN 0.243 nan 8.230 nan 0.000 0.436 156 D N 0.032 120.463 120.400 0.052 0.000 2.133 156 D HA -0.226 4.421 4.640 0.010 0.000 0.195 156 D C 2.187 178.532 176.300 0.075 0.000 0.997 156 D CA 1.561 55.594 54.000 0.054 0.000 0.840 156 D CB -0.088 40.740 40.800 0.047 0.000 0.947 156 D HN 0.365 nan 8.370 nan 0.000 0.452 157 A N 0.748 123.626 122.820 0.097 0.000 1.898 157 A HA -0.012 4.314 4.320 0.010 0.000 0.216 157 A C 2.308 179.972 177.584 0.132 0.000 1.181 157 A CA 2.182 54.298 52.037 0.133 0.000 0.620 157 A CB -0.768 18.333 19.000 0.168 0.000 0.819 157 A HN 0.235 nan 8.150 nan 0.000 0.442 158 A N -0.130 122.751 122.820 0.102 0.000 1.933 158 A HA -0.178 4.148 4.320 0.010 0.000 0.218 158 A C 2.131 179.761 177.584 0.076 0.000 1.175 158 A CA 2.019 54.107 52.037 0.085 0.000 0.628 158 A CB -0.439 18.593 19.000 0.053 0.000 0.814 158 A HN 0.589 nan 8.150 nan 0.000 0.444 159 K N -0.223 120.218 120.400 0.069 0.000 2.025 159 K HA -0.052 4.274 4.320 0.010 0.000 0.207 159 K C 2.141 178.791 176.600 0.083 0.000 1.049 159 K CA 1.205 57.529 56.287 0.061 0.000 0.933 159 K CB -0.369 32.160 32.500 0.049 0.000 0.714 159 K HN 0.321 nan 8.250 nan 0.000 0.438 160 A N 0.915 123.801 122.820 0.111 0.000 1.940 160 A HA -0.212 4.114 4.320 0.010 0.000 0.219 160 A C 2.454 180.173 177.584 0.224 0.000 1.176 160 A CA 1.751 53.887 52.037 0.165 0.000 0.631 160 A CB -1.195 17.904 19.000 0.165 0.000 0.814 160 A HN 0.647 nan 8.150 nan 0.000 0.446 161 c N -0.513 118.206 118.600 0.198 0.000 2.486 161 c HA -0.010 4.566 4.570 0.010 0.000 0.279 161 c C 2.472 176.615 174.090 0.089 0.000 1.302 161 c CA 1.288 57.721 56.329 0.173 0.000 1.720 161 c CB -1.409 41.222 42.510 0.202 0.000 2.030 161 c HN 0.633 nan 8.230 nan 0.000 0.490 162 N N 0.743 119.484 118.700 0.069 0.000 2.331 162 N HA 0.003 4.749 4.740 0.010 0.000 0.180 162 N C 1.071 176.596 175.510 0.023 0.000 1.019 162 N CA 0.894 53.963 53.050 0.033 0.000 0.881 162 N CB -0.300 38.199 38.487 0.021 0.000 0.972 162 N HN 0.355 nan 8.380 nan 0.000 0.435 163 L N 0.295 121.541 121.223 0.038 0.000 2.592 163 L HA 0.158 4.504 4.340 0.010 0.000 0.227 163 L C 0.309 177.189 176.870 0.016 0.000 1.127 163 L CA 0.416 55.273 54.840 0.029 0.000 0.884 163 L CB -0.192 41.894 42.059 0.044 0.000 1.065 163 L HN 0.039 nan 8.230 nan 0.000 0.457 164 D N -0.889 119.507 120.400 -0.006 0.000 2.344 164 D HA 0.035 4.681 4.640 0.010 0.000 0.239 164 D C 0.019 176.280 176.300 -0.065 0.000 1.064 164 D CA -0.246 53.709 54.000 -0.074 0.000 0.829 164 D CB 1.574 42.226 40.800 -0.247 0.000 1.129 164 D HN -0.035 nan 8.370 nan 0.000 0.506 165 D N 2.425 122.795 120.400 -0.051 0.000 2.133 165 D HA -0.154 4.492 4.640 0.010 0.000 0.195 165 D C 1.633 177.917 176.300 -0.027 0.000 0.997 165 D CA 1.438 55.417 54.000 -0.035 0.000 0.840 165 D CB 0.039 40.822 40.800 -0.028 0.000 0.947 165 D HN 0.462 nan 8.370 nan 0.000 0.452 166 T N 0.335 114.871 114.554 -0.030 0.000 2.639 166 T HA -0.169 4.187 4.350 0.010 0.000 0.261 166 T C 2.215 176.975 174.700 0.100 0.000 1.053 166 T CA 1.247 63.371 62.100 0.040 0.000 1.158 166 T CB -0.902 67.965 68.868 -0.002 0.000 0.863 166 T HN 0.266 nan 8.240 nan 0.000 0.413 167 c N 2.035 120.637 118.600 0.003 0.000 2.398 167 c HA -0.135 4.441 4.570 0.010 0.000 0.276 167 c C 2.866 177.068 174.090 0.188 0.000 1.222 167 c CA 1.685 58.073 56.329 0.098 0.000 1.746 167 c CB -1.046 41.482 42.510 0.030 0.000 2.039 167 c HN 0.731 nan 8.230 nan 0.000 0.470 168 K N 0.942 121.387 120.400 0.076 0.000 2.032 168 K HA -0.272 4.054 4.320 0.010 0.000 0.209 168 K C 2.167 178.772 176.600 0.009 0.000 1.048 168 K CA 2.293 58.602 56.287 0.038 0.000 0.927 168 K CB -0.487 32.013 32.500 -0.001 0.000 0.712 168 K HN 0.577 nan 8.250 nan 0.000 0.441 169 K N -0.406 119.977 120.400 -0.029 0.000 2.009 169 K HA -0.202 4.124 4.320 0.010 0.000 0.210 169 K C 1.862 178.356 176.600 -0.177 0.000 1.049 169 K CA 1.903 58.093 56.287 -0.162 0.000 0.929 169 K CB -0.285 32.039 32.500 -0.294 0.000 0.714 169 K HN 0.280 nan 8.250 nan 0.000 0.440 170 Y N 0.398 120.769 120.300 0.119 0.000 2.457 170 Y HA 0.059 4.608 4.550 -0.002 0.000 0.292 170 Y C 2.459 178.545 175.900 0.311 0.000 1.125 170 Y CA 0.836 59.075 58.100 0.232 0.000 1.254 170 Y CB -0.078 38.540 38.460 0.262 0.000 1.012 170 Y HN 0.084 nan 8.280 nan 0.000 0.555 171 R N -0.192 120.498 120.500 0.317 0.000 2.070 171 R HA -0.165 4.181 4.340 0.010 0.000 0.232 171 R C 2.297 178.363 176.300 -0.389 0.000 1.138 171 R CA 1.833 57.837 56.100 -0.161 0.000 0.936 171 R CB -0.481 29.756 30.300 -0.105 0.000 0.839 171 R HN 0.154 nan 8.270 nan 0.000 0.429 172 S N 0.212 115.793 115.700 -0.199 0.000 2.400 172 S HA -0.150 4.326 4.470 0.010 0.000 0.232 172 S C 1.769 176.285 174.600 -0.139 0.000 1.025 172 S CA 1.192 59.278 58.200 -0.189 0.000 0.993 172 S CB -0.140 62.986 63.200 -0.123 0.000 0.808 172 S HN 0.564 nan 8.310 nan 0.000 0.478 173 A N 0.308 123.095 122.820 -0.055 0.000 2.119 173 A HA -0.004 4.323 4.320 0.010 0.000 0.217 173 A C 1.799 179.448 177.584 0.108 0.000 1.153 173 A CA 1.140 53.194 52.037 0.028 0.000 0.692 173 A CB -0.581 18.462 19.000 0.071 0.000 0.799 173 A HN 0.826 nan 8.150 nan 0.000 0.458 174 Y N -2.769 117.524 120.300 -0.011 0.000 2.500 174 Y HA 0.223 4.778 4.550 0.008 0.000 0.284 174 Y C 1.671 177.539 175.900 -0.055 0.000 1.118 174 Y CA -0.104 57.978 58.100 -0.031 0.000 1.241 174 Y CB -0.128 38.291 38.460 -0.068 0.000 1.171 174 Y HN 0.052 nan 8.280 nan 0.000 0.540 175 I N 1.701 121.985 120.570 -0.478 0.000 2.208 175 I HA -0.266 3.910 4.170 0.010 0.000 0.245 175 I C 2.125 178.165 176.117 -0.129 0.000 1.097 175 I CA 1.889 62.983 61.300 -0.344 0.000 1.363 175 I CB -1.576 36.167 38.000 -0.427 0.000 1.051 175 I HN 0.375 nan 8.210 nan 0.000 0.413 176 T N 2.649 117.143 114.554 -0.101 0.000 2.570 176 T HA -0.123 4.234 4.350 0.010 0.000 0.266 176 T C -0.192 174.500 174.700 -0.012 0.000 1.071 176 T CA 2.270 64.341 62.100 -0.048 0.000 1.172 176 T CB -1.544 67.302 68.868 -0.037 0.000 0.864 176 T HN 0.340 nan 8.240 nan 0.000 0.421 177 P HA 0.172 nan 4.420 nan 0.000 0.231 177 P C 1.037 178.362 177.300 0.042 0.000 1.168 177 P CA 0.686 63.806 63.100 0.034 0.000 0.779 177 P CB -0.250 31.485 31.700 0.057 0.000 0.844 178 c N -0.543 118.093 118.600 0.059 0.000 2.512 178 c HA 0.077 4.653 4.570 0.010 0.000 0.276 178 c C 1.431 175.540 174.090 0.031 0.000 1.368 178 c CA 0.758 57.129 56.329 0.071 0.000 1.755 178 c CB -1.149 41.449 42.510 0.146 0.000 2.008 178 c HN 0.295 nan 8.230 nan 0.000 0.511 179 T N 0.367 114.923 114.554 0.003 0.000 2.856 179 T HA 0.498 4.854 4.350 0.010 0.000 0.292 179 T C 0.400 175.092 174.700 -0.013 0.000 0.980 179 T CA 0.204 62.297 62.100 -0.012 0.000 1.091 179 T CB 1.565 70.410 68.868 -0.038 0.000 0.936 179 T HN 0.548 nan 8.240 nan 0.000 0.503 180 T N -0.516 114.031 114.554 -0.011 0.000 1.878 180 T HA 0.430 4.786 4.350 0.010 0.000 0.182 180 T C 1.117 175.809 174.700 -0.013 0.000 0.686 180 T CA 0.146 62.239 62.100 -0.012 0.000 1.483 180 T CB -0.635 68.227 68.868 -0.011 0.000 3.294 180 T HN 0.774 nan 8.240 nan 0.000 0.405 181 S N -0.482 115.213 115.700 -0.010 0.000 3.017 181 S HA -0.299 4.177 4.470 0.010 0.000 0.283 181 S C 1.542 176.136 174.600 -0.010 0.000 1.304 181 S CA 1.911 60.106 58.200 -0.008 0.000 1.224 181 S CB -2.365 60.831 63.200 -0.008 0.000 1.480 181 S HN 1.133 nan 8.310 nan 0.000 0.698 182 M N -0.207 119.386 119.600 -0.011 0.000 2.325 182 M HA 0.434 4.921 4.480 0.010 0.000 0.265 182 M C 1.127 177.422 176.300 -0.009 0.000 1.094 182 M CA 1.807 57.100 55.300 -0.011 0.000 1.161 182 M CB -0.435 32.157 32.600 -0.013 0.000 1.358 182 M HN 0.412 nan 8.290 nan 0.000 0.446 183 S N -0.408 115.286 115.700 -0.009 0.000 2.709 183 S HA 0.425 4.901 4.470 0.010 0.000 0.302 183 S C 1.041 175.636 174.600 -0.007 0.000 1.127 183 S CA -0.213 57.982 58.200 -0.007 0.000 0.905 183 S CB 1.197 64.393 63.200 -0.008 0.000 1.151 183 S HN 0.736 nan 8.310 nan 0.000 0.510 184 N N 1.467 120.163 118.700 -0.006 0.000 2.173 184 N HA -0.136 4.610 4.740 0.010 0.000 0.184 184 N C 0.310 175.814 175.510 -0.010 0.000 1.025 184 N CA 1.453 54.499 53.050 -0.007 0.000 0.852 184 N CB -0.900 37.585 38.487 -0.005 0.000 0.998 184 N HN 0.951 nan 8.380 nan 0.000 0.427 185 E N -0.379 119.815 120.200 -0.010 0.000 8.062 185 E HA -0.267 4.089 4.350 0.010 0.000 0.160 185 E C -0.506 176.084 176.600 -0.017 0.000 1.473 185 E CA 0.902 57.294 56.400 -0.013 0.000 2.575 185 E CB -0.811 28.882 29.700 -0.012 0.000 1.525 185 E HN 0.269 nan 8.360 nan 0.000 0.413 186 V N -1.846 118.057 119.914 -0.019 0.000 2.487 186 V HA 0.579 4.706 4.120 0.010 0.000 0.298 186 V C 0.752 176.832 176.094 -0.024 0.000 1.028 186 V CA -0.710 61.575 62.300 -0.026 0.000 0.860 186 V CB 0.699 32.504 31.823 -0.030 0.000 0.991 186 V HN 1.204 nan 8.190 nan 0.000 0.427 187 c N 3.319 121.904 118.600 -0.025 0.000 2.705 187 c HA 0.425 5.001 4.570 0.010 0.000 0.382 187 c C 0.758 174.832 174.090 -0.027 0.000 1.322 187 c CA -0.264 56.054 56.329 -0.019 0.000 2.290 187 c CB 0.001 42.505 42.510 -0.011 0.000 2.650 187 c HN 1.021 nan 8.230 nan 0.000 0.695 188 N N 0.891 119.581 118.700 -0.018 0.000 2.555 188 N HA 0.134 4.880 4.740 0.010 0.000 0.244 188 N C 1.154 176.641 175.510 -0.038 0.000 1.114 188 N CA 0.098 53.133 53.050 -0.025 0.000 0.963 188 N CB -0.143 38.338 38.487 -0.010 0.000 1.276 188 N HN 0.806 nan 8.380 nan 0.000 0.510 189 R N 2.591 123.040 120.500 -0.085 0.000 2.103 189 R HA -0.169 4.177 4.340 0.010 0.000 0.242 189 R C 1.865 178.046 176.300 -0.199 0.000 1.142 189 R CA 1.659 57.657 56.100 -0.171 0.000 0.960 189 R CB 0.123 30.270 30.300 -0.256 0.000 0.858 189 R HN 0.489 nan 8.270 nan 0.000 0.439 190 R N 0.371 120.797 120.500 -0.124 0.000 2.073 190 R HA -0.092 4.254 4.340 0.010 0.000 0.229 190 R C 1.991 178.309 176.300 0.030 0.000 1.120 190 R CA 1.669 57.736 56.100 -0.055 0.000 0.967 190 R CB 0.046 30.326 30.300 -0.034 0.000 0.862 190 R HN 0.085 nan 8.270 nan 0.000 0.436 191 K N -0.348 120.069 120.400 0.027 0.000 2.057 191 K HA -0.168 4.158 4.320 0.010 0.000 0.207 191 K C 2.260 178.916 176.600 0.092 0.000 1.049 191 K CA 1.434 57.755 56.287 0.057 0.000 0.931 191 K CB -0.332 32.192 32.500 0.040 0.000 0.714 191 K HN 0.280 nan 8.250 nan 0.000 0.440 192 c N 0.569 119.223 118.600 0.091 0.000 2.436 192 c HA -0.143 4.433 4.570 0.010 0.000 0.277 192 c C 2.343 176.557 174.090 0.207 0.000 1.241 192 c CA 1.036 57.450 56.329 0.142 0.000 1.721 192 c CB -0.985 41.601 42.510 0.127 0.000 2.043 192 c HN 0.504 nan 8.230 nan 0.000 0.472 193 H N 0.046 119.135 119.070 0.033 0.000 2.319 193 H HA -0.192 4.370 4.556 0.010 0.000 0.297 193 H C 2.378 177.732 175.328 0.043 0.000 1.097 193 H CA 1.955 58.019 56.048 0.025 0.000 1.285 193 H CB -0.162 29.609 29.762 0.016 0.000 1.368 193 H HN 0.564 nan 8.280 nan 0.000 0.495 194 K N 0.880 121.390 120.400 0.183 0.000 2.032 194 K HA -0.137 4.189 4.320 0.010 0.000 0.209 194 K C 2.417 179.096 176.600 0.132 0.000 1.048 194 K CA 1.175 57.540 56.287 0.131 0.000 0.927 194 K CB -0.092 32.472 32.500 0.108 0.000 0.712 194 K HN 0.197 nan 8.250 nan 0.000 0.441 195 A N 1.086 123.995 122.820 0.149 0.000 1.933 195 A HA -0.103 4.224 4.320 0.010 0.000 0.218 195 A C 2.111 179.800 177.584 0.175 0.000 1.175 195 A CA 1.246 53.396 52.037 0.188 0.000 0.628 195 A CB -0.543 18.584 19.000 0.213 0.000 0.814 195 A HN 0.334 nan 8.150 nan 0.000 0.444 196 L N -1.053 120.223 121.223 0.088 0.000 2.017 196 L HA -0.185 4.161 4.340 0.010 0.000 0.208 196 L C 2.890 179.844 176.870 0.140 0.000 1.073 196 L CA 1.424 56.252 54.840 -0.020 0.000 0.745 196 L CB -0.449 41.559 42.059 -0.085 0.000 0.894 196 L HN 0.347 nan 8.230 nan 0.000 0.432 197 R N -0.296 120.268 120.500 0.107 0.000 2.091 197 R HA -0.209 4.137 4.340 0.010 0.000 0.238 197 R C 2.291 178.658 176.300 0.111 0.000 1.136 197 R CA 1.565 57.731 56.100 0.111 0.000 0.959 197 R CB -0.406 29.932 30.300 0.063 0.000 0.856 197 R HN 0.493 nan 8.270 nan 0.000 0.437 198 Q N -0.387 119.471 119.800 0.096 0.000 2.135 198 Q HA -0.195 4.151 4.340 0.010 0.000 0.204 198 Q C 1.853 177.823 176.000 -0.051 0.000 0.981 198 Q CA 1.541 57.364 55.803 0.034 0.000 0.856 198 Q CB -0.214 28.596 28.738 0.120 0.000 0.902 198 Q HN 0.267 nan 8.270 nan 0.000 0.425 199 F N 0.067 119.956 119.950 -0.101 0.000 2.102 199 F HA -0.197 4.337 4.527 0.011 0.000 0.298 199 F C 1.418 177.010 175.800 -0.348 0.000 1.105 199 F CA 1.400 59.260 58.000 -0.232 0.000 1.239 199 F CB -0.154 38.636 39.000 -0.350 0.000 0.991 199 F HN -0.039 nan 8.300 nan 0.000 0.474 200 F N 0.147 120.001 119.950 -0.162 0.000 2.558 200 F HA -0.034 4.500 4.527 0.012 0.000 0.298 200 F C 2.006 177.688 175.800 -0.196 0.000 1.119 200 F CA 0.797 58.667 58.000 -0.216 0.000 1.451 200 F CB -0.493 38.482 39.000 -0.042 0.000 1.091 200 F HN -0.047 nan 8.300 nan 0.000 0.563 201 D N -0.474 119.901 120.400 -0.041 0.000 2.271 201 D HA -0.017 4.629 4.640 0.010 0.000 0.206 201 D C 2.019 178.209 176.300 -0.184 0.000 0.967 201 D CA 0.757 54.712 54.000 -0.074 0.000 0.867 201 D CB 0.096 40.876 40.800 -0.034 0.000 0.960 201 D HN 0.068 nan 8.370 nan 0.000 0.509 202 K N -0.019 120.171 120.400 -0.350 0.000 2.348 202 K HA 0.178 4.504 4.320 0.010 0.000 0.194 202 K C 0.232 176.586 176.600 -0.410 0.000 1.052 202 K CA 0.133 56.141 56.287 -0.465 0.000 1.004 202 K CB 1.257 33.195 32.500 -0.936 0.000 0.873 202 K HN -0.022 nan 8.250 nan 0.000 0.523 203 V N 4.315 123.953 119.914 -0.461 0.000 2.394 203 V HA 0.221 4.347 4.120 0.010 0.000 0.282 203 V C -2.352 173.573 176.094 -0.282 0.000 1.031 203 V CA -2.146 59.923 62.300 -0.386 0.000 0.881 203 V CB 1.217 32.670 31.823 -0.617 0.000 0.982 203 V HN -0.007 nan 8.190 nan 0.000 0.451 204 P HA 0.071 nan 4.420 nan 0.000 0.266 204 P C 0.768 177.974 177.300 -0.156 0.000 1.193 204 P CA 0.180 63.220 63.100 -0.099 0.000 0.770 204 P CB 0.690 32.399 31.700 0.016 0.000 0.836 205 A N 4.395 127.045 122.820 -0.283 0.000 1.917 205 A HA -0.285 4.041 4.320 0.010 0.000 0.219 205 A C 1.850 179.249 177.584 -0.309 0.000 1.182 205 A CA 2.153 53.792 52.037 -0.664 0.000 0.633 205 A CB -1.112 17.425 19.000 -0.772 0.000 0.819 205 A HN 0.700 nan 8.150 nan 0.000 0.448 206 K N -0.974 119.378 120.400 -0.080 0.000 2.034 206 K HA -0.291 4.035 4.320 0.010 0.000 0.214 206 K C 1.774 178.344 176.600 -0.050 0.000 1.051 206 K CA 2.090 58.364 56.287 -0.022 0.000 0.931 206 K CB -0.674 31.753 32.500 -0.120 0.000 0.715 206 K HN 0.655 nan 8.250 nan 0.000 0.446 207 H N 0.574 119.669 119.070 0.041 0.000 2.431 207 H HA 0.046 4.611 4.556 0.015 0.000 0.295 207 H C 2.449 177.826 175.328 0.081 0.000 1.038 207 H CA 1.407 57.498 56.048 0.070 0.000 1.360 207 H CB 0.196 29.972 29.762 0.024 0.000 1.433 207 H HN 0.447 nan 8.280 nan 0.000 0.536 208 S N 0.059 115.794 115.700 0.058 0.000 2.461 208 S HA -0.117 4.359 4.470 0.010 0.000 0.228 208 S C 1.389 176.191 174.600 0.337 0.000 1.005 208 S CA 0.663 58.853 58.200 -0.017 0.000 0.942 208 S CB -0.241 62.745 63.200 -0.356 0.000 0.776 208 S HN 0.289 nan 8.310 nan 0.000 0.514 209 Y N 2.158 122.529 120.300 0.118 0.000 2.347 209 Y HA 0.345 4.903 4.550 0.014 0.000 0.294 209 Y C 2.838 178.683 175.900 -0.091 0.000 1.117 209 Y CA -0.393 57.657 58.100 -0.084 0.000 1.184 209 Y CB -1.426 36.929 38.460 -0.174 0.000 1.047 209 Y HN 0.357 nan 8.280 nan 0.000 0.546 210 G N 0.669 109.739 108.800 0.450 0.000 2.513 210 G HA2 -0.310 3.656 3.960 0.010 0.000 0.219 210 G HA3 -0.310 3.656 3.960 0.010 0.000 0.219 210 G C 1.691 176.763 174.900 0.286 0.000 1.160 210 G CA 1.426 46.818 45.100 0.487 0.000 0.767 210 G HN 0.145 nan 8.290 nan 0.000 0.571 211 M N -0.464 119.280 119.600 0.240 0.000 2.106 211 M HA -0.026 4.460 4.480 0.010 0.000 0.259 211 M C 2.459 178.831 176.300 0.120 0.000 1.068 211 M CA 1.116 56.532 55.300 0.194 0.000 1.100 211 M CB -0.967 31.788 32.600 0.259 0.000 1.351 211 M HN 0.337 nan 8.290 nan 0.000 0.404 212 L N -1.286 119.940 121.223 0.005 0.000 2.316 212 L HA 0.114 4.460 4.340 0.010 0.000 0.207 212 L C 1.156 177.893 176.870 -0.223 0.000 1.070 212 L CA 1.362 56.084 54.840 -0.197 0.000 0.820 212 L CB -0.298 41.449 42.059 -0.520 0.000 0.992 212 L HN 0.064 nan 8.230 nan 0.000 0.466 213 F N -0.118 119.834 119.950 0.003 0.000 2.639 213 F HA 0.261 4.793 4.527 0.010 0.000 0.302 213 F C 1.327 177.191 175.800 0.106 0.000 1.097 213 F CA -1.415 56.544 58.000 -0.069 0.000 1.294 213 F CB -1.606 37.114 39.000 -0.468 0.000 1.027 213 F HN 0.052 nan 8.300 nan 0.000 0.550 214 c N 1.068 119.837 118.600 0.281 0.000 2.641 214 c HA 0.411 4.987 4.570 0.010 0.000 0.412 214 c C 1.152 175.330 174.090 0.147 0.000 1.312 214 c CA -1.407 55.082 56.329 0.267 0.000 1.838 214 c CB -0.573 42.042 42.510 0.174 0.000 2.682 214 c HN 0.549 nan 8.230 nan 0.000 0.627 215 S N 1.482 117.259 115.700 0.128 0.000 2.586 215 S HA 0.606 5.082 4.470 0.010 0.000 0.274 215 S C -0.375 174.234 174.600 0.015 0.000 1.281 215 S CA -0.645 57.586 58.200 0.051 0.000 1.035 215 S CB 0.577 63.806 63.200 0.048 0.000 0.962 215 S HN 0.984 nan 8.310 nan 0.000 0.512 216 c N 1.607 120.197 118.600 -0.018 0.000 2.634 216 c HA 0.609 5.185 4.570 0.010 0.000 0.313 216 c C 1.351 175.430 174.090 -0.019 0.000 1.198 216 c CA -0.744 55.570 56.329 -0.024 0.000 1.605 216 c CB 1.847 44.325 42.510 -0.053 0.000 2.196 216 c HN 1.131 nan 8.230 nan 0.000 0.486 217 R N 0.507 121.000 120.500 -0.012 0.000 2.250 217 R HA 0.165 4.511 4.340 0.010 0.000 0.194 217 R C -0.006 176.288 176.300 -0.009 0.000 0.927 217 R CA 0.531 56.626 56.100 -0.009 0.000 1.052 217 R CB 0.264 30.562 30.300 -0.003 0.000 1.055 217 R HN 0.908 nan 8.270 nan 0.000 0.537 218 D N -1.389 119.005 120.400 -0.010 0.000 2.566 218 D HA 0.116 4.762 4.640 0.010 0.000 0.254 218 D C 0.782 177.076 176.300 -0.011 0.000 1.090 218 D CA -0.725 53.270 54.000 -0.008 0.000 1.034 218 D CB 0.531 41.329 40.800 -0.003 0.000 1.434 218 D HN -0.149 nan 8.370 nan 0.000 0.509 219 I N 0.339 120.906 120.570 -0.006 0.000 2.394 219 I HA -0.144 4.032 4.170 0.010 0.000 0.251 219 I C 2.434 178.550 176.117 -0.002 0.000 1.136 219 I CA 1.337 62.635 61.300 -0.004 0.000 1.425 219 I CB -0.405 37.597 38.000 0.003 0.000 1.079 219 I HN 0.519 nan 8.210 nan 0.000 0.425 220 A N 0.145 122.965 122.820 0.000 0.000 1.902 220 A HA -0.281 4.045 4.320 0.010 0.000 0.217 220 A C 2.557 180.141 177.584 -0.000 0.000 1.181 220 A CA 1.887 53.925 52.037 0.003 0.000 0.623 220 A CB -1.341 17.661 19.000 0.004 0.000 0.818 220 A HN 0.607 nan 8.150 nan 0.000 0.443 221 c N 0.122 118.719 118.600 -0.005 0.000 2.413 221 c HA -0.143 4.433 4.570 0.010 0.000 0.276 221 c C 3.235 177.310 174.090 -0.025 0.000 1.236 221 c CA 2.446 58.769 56.329 -0.010 0.000 1.735 221 c CB -1.546 40.957 42.510 -0.011 0.000 2.031 221 c HN 0.759 nan 8.230 nan 0.000 0.474 222 T N -1.406 113.125 114.554 -0.039 0.000 2.788 222 T HA -0.162 4.195 4.350 0.010 0.000 0.268 222 T C 1.649 176.332 174.700 -0.029 0.000 1.044 222 T CA 1.731 63.791 62.100 -0.066 0.000 1.139 222 T CB -0.496 68.334 68.868 -0.064 0.000 0.867 222 T HN 0.568 nan 8.240 nan 0.000 0.454 223 E N 1.287 121.485 120.200 -0.003 0.000 2.072 223 E HA -0.090 4.266 4.350 0.010 0.000 0.191 223 E C 2.365 178.978 176.600 0.022 0.000 0.985 223 E CA 0.973 57.383 56.400 0.018 0.000 0.801 223 E CB -0.353 29.359 29.700 0.020 0.000 0.750 223 E HN 0.656 nan 8.360 nan 0.000 0.452 224 R N 0.995 121.503 120.500 0.014 0.000 2.080 224 R HA -0.135 4.211 4.340 0.010 0.000 0.236 224 R C 2.451 178.770 176.300 0.030 0.000 1.137 224 R CA 1.811 57.923 56.100 0.021 0.000 0.943 224 R CB -0.217 30.094 30.300 0.018 0.000 0.846 224 R HN -0.020 nan 8.270 nan 0.000 0.431 225 R N 0.250 120.758 120.500 0.014 0.000 2.105 225 R HA -0.148 4.198 4.340 0.010 0.000 0.239 225 R C 2.438 178.790 176.300 0.085 0.000 1.135 225 R CA 1.831 57.943 56.100 0.021 0.000 0.967 225 R CB -0.208 30.039 30.300 -0.089 0.000 0.861 225 R HN 0.226 nan 8.270 nan 0.000 0.442 226 R N -0.234 120.312 120.500 0.077 0.000 2.148 226 R HA -0.060 4.286 4.340 0.010 0.000 0.223 226 R C 1.500 177.847 176.300 0.078 0.000 1.088 226 R CA 1.060 57.231 56.100 0.119 0.000 0.985 226 R CB 0.203 30.564 30.300 0.101 0.000 0.880 226 R HN 0.282 nan 8.270 nan 0.000 0.451 227 Q N -0.463 119.375 119.800 0.063 0.000 2.444 227 Q HA -0.007 4.339 4.340 0.010 0.000 0.206 227 Q C 1.520 177.562 176.000 0.069 0.000 0.948 227 Q CA 0.691 56.527 55.803 0.055 0.000 0.946 227 Q CB 0.276 29.038 28.738 0.041 0.000 1.027 227 Q HN 0.274 nan 8.270 nan 0.000 0.513 228 T N 2.025 116.630 114.554 0.084 0.000 2.653 228 T HA -0.169 4.187 4.350 0.010 0.000 0.268 228 T C 1.803 176.590 174.700 0.146 0.000 1.035 228 T CA 1.667 63.835 62.100 0.112 0.000 1.154 228 T CB -0.242 68.699 68.868 0.121 0.000 0.862 228 T HN 0.603 nan 8.240 nan 0.000 0.441 229 I N -0.653 119.961 120.570 0.073 0.000 3.684 229 I HA 0.297 4.473 4.170 0.010 0.000 0.304 229 I C -0.084 176.078 176.117 0.075 0.000 1.278 229 I CA -0.369 60.943 61.300 0.019 0.000 1.272 229 I CB -0.219 37.738 38.000 -0.072 0.000 1.029 229 I HN -0.091 nan 8.210 nan 0.000 0.458 230 V N 1.128 121.104 119.914 0.103 0.000 6.125 230 V HA -0.184 3.942 4.120 0.010 0.000 0.281 230 V C -1.021 175.111 176.094 0.064 0.000 0.591 230 V CA 0.512 62.864 62.300 0.086 0.000 0.617 230 V CB -1.869 30.021 31.823 0.113 0.000 0.336 230 V HN 0.461 nan 8.190 nan 0.000 0.650 231 P HA -0.123 nan 4.420 nan 0.000 0.218 231 P C 1.586 178.922 177.300 0.060 0.000 1.148 231 P CA 1.633 64.790 63.100 0.094 0.000 0.822 231 P CB 0.357 32.121 31.700 0.106 0.000 0.784 232 V N -0.250 119.678 119.914 0.023 0.000 2.546 232 V HA -0.256 3.871 4.120 0.010 0.000 0.254 232 V C 2.790 178.852 176.094 -0.054 0.000 1.076 232 V CA 2.205 64.489 62.300 -0.027 0.000 1.087 232 V CB -1.121 30.697 31.823 -0.007 0.000 0.674 232 V HN 0.319 nan 8.190 nan 0.000 0.470 233 c N -0.393 118.199 118.600 -0.013 0.000 2.480 233 c HA 0.071 4.647 4.570 0.010 0.000 0.304 233 c C 3.160 177.256 174.090 0.011 0.000 1.399 233 c CA 0.766 57.088 56.329 -0.012 0.000 1.900 233 c CB -0.411 42.111 42.510 0.021 0.000 2.194 233 c HN 0.634 nan 8.230 nan 0.000 0.550 234 S N -1.264 114.488 115.700 0.086 0.000 2.496 234 S HA 0.013 4.489 4.470 0.010 0.000 0.224 234 S C 1.252 175.991 174.600 0.231 0.000 0.996 234 S CA 0.978 59.301 58.200 0.204 0.000 0.927 234 S CB -0.421 62.863 63.200 0.141 0.000 0.774 234 S HN 0.788 nan 8.310 nan 0.000 0.524 235 Y N 2.565 122.800 120.300 -0.107 0.000 3.127 235 Y HA 0.349 4.905 4.550 0.010 0.000 0.196 235 Y C 0.189 175.723 175.900 -0.609 0.000 0.920 235 Y CA -0.374 57.602 58.100 -0.208 0.000 1.664 235 Y CB -0.401 37.978 38.460 -0.134 0.000 1.399 235 Y HN 0.316 nan 8.280 nan 0.000 0.435 236 E N 2.168 121.784 120.200 -0.973 0.000 2.404 236 E HA 0.294 4.650 4.350 0.010 0.000 0.261 236 E C -0.935 174.942 176.600 -1.204 0.000 1.074 236 E CA -0.158 55.040 56.400 -2.003 0.000 0.917 236 E CB 0.971 29.823 29.700 -1.414 0.000 0.965 236 E HN 0.382 nan 8.360 nan 0.000 0.433 237 E N 0.906 120.423 120.200 -1.140 0.000 2.446 237 E HA 0.247 4.603 4.350 0.010 0.000 0.276 237 E C 0.508 177.145 176.600 0.061 0.000 0.969 237 E CA -1.121 55.092 56.400 -0.311 0.000 0.800 237 E CB 1.258 30.864 29.700 -0.156 0.000 1.341 237 E HN 0.325 nan 8.360 nan 0.000 0.460 238 R N 0.592 121.130 120.500 0.063 0.000 2.179 238 R HA -0.153 4.193 4.340 0.010 0.000 0.238 238 R C 0.525 176.938 176.300 0.189 0.000 1.119 238 R CA 1.769 57.931 56.100 0.104 0.000 0.915 238 R CB -0.207 30.127 30.300 0.057 0.000 0.870 238 R HN 0.515 nan 8.270 nan 0.000 0.432 239 E N 0.090 120.405 120.200 0.191 0.000 2.299 239 E HA 0.339 4.695 4.350 0.010 0.000 0.260 239 E C -0.388 176.325 176.600 0.189 0.000 0.944 239 E CA -0.717 55.770 56.400 0.146 0.000 0.815 239 E CB 1.258 30.991 29.700 0.055 0.000 1.252 239 E HN 0.081 nan 8.360 nan 0.000 0.418 240 R N 1.646 122.094 120.500 -0.087 0.000 2.294 240 R HA 0.373 4.719 4.340 0.010 0.000 0.319 240 R C -1.944 174.287 176.300 -0.116 0.000 0.984 240 R CA -1.533 54.400 56.100 -0.279 0.000 0.861 240 R CB 1.010 30.944 30.300 -0.609 0.000 1.104 240 R HN 0.297 nan 8.270 nan 0.000 0.451 241 P HA -0.019 nan 4.420 nan 0.000 0.277 241 P C -0.774 176.491 177.300 -0.059 0.000 1.271 241 P CA -0.558 62.521 63.100 -0.034 0.000 0.795 241 P CB 0.535 32.234 31.700 -0.001 0.000 1.101 242 N N -0.050 118.622 118.700 -0.048 0.000 2.441 242 N HA -0.032 4.714 4.740 0.010 0.000 0.251 242 N C 0.992 176.469 175.510 -0.055 0.000 1.242 242 N CA -0.105 52.915 53.050 -0.049 0.000 0.898 242 N CB 0.452 38.913 38.487 -0.044 0.000 1.100 242 N HN 0.281 nan 8.380 nan 0.000 0.443 243 c N 2.659 121.232 118.600 -0.045 0.000 2.446 243 c HA -0.034 4.542 4.570 0.010 0.000 0.277 243 c C 2.768 176.721 174.090 -0.230 0.000 1.275 243 c CA 0.163 56.462 56.329 -0.050 0.000 1.727 243 c CB -1.088 41.486 42.510 0.107 0.000 2.010 243 c HN 0.716 nan 8.230 nan 0.000 0.486 244 L N 0.500 121.587 121.223 -0.226 0.000 2.083 244 L HA -0.146 4.200 4.340 0.010 0.000 0.209 244 L C 2.677 179.425 176.870 -0.203 0.000 1.083 244 L CA 1.300 55.968 54.840 -0.286 0.000 0.752 244 L CB -0.789 41.164 42.059 -0.176 0.000 0.899 244 L HN 0.300 nan 8.230 nan 0.000 0.433 245 S N 0.259 115.884 115.700 -0.126 0.000 2.359 245 S HA -0.245 4.232 4.470 0.010 0.000 0.222 245 S C 1.894 176.444 174.600 -0.083 0.000 1.038 245 S CA 1.778 59.927 58.200 -0.085 0.000 1.051 245 S CB -0.450 62.717 63.200 -0.055 0.000 0.944 245 S HN 0.250 nan 8.310 nan 0.000 0.433 246 L N 1.778 122.954 121.223 -0.079 0.000 2.083 246 L HA -0.118 4.229 4.340 0.010 0.000 0.209 246 L C 2.484 179.317 176.870 -0.062 0.000 1.083 246 L CA 1.830 56.644 54.840 -0.043 0.000 0.752 246 L CB -0.739 41.318 42.059 -0.003 0.000 0.899 246 L HN 0.359 nan 8.230 nan 0.000 0.433 247 Q N -0.899 118.789 119.800 -0.187 0.000 2.061 247 Q HA -0.268 4.078 4.340 0.010 0.000 0.204 247 Q C 1.901 177.830 176.000 -0.118 0.000 0.984 247 Q CA 2.134 57.803 55.803 -0.222 0.000 0.846 247 Q CB -0.194 28.168 28.738 -0.628 0.000 0.902 247 Q HN 0.573 nan 8.270 nan 0.000 0.421 248 D N -0.530 119.795 120.400 -0.125 0.000 2.104 248 D HA -0.118 4.528 4.640 0.010 0.000 0.194 248 D C 1.962 178.240 176.300 -0.036 0.000 0.994 248 D CA 1.249 55.204 54.000 -0.074 0.000 0.830 248 D CB 0.007 40.764 40.800 -0.072 0.000 0.959 248 D HN 0.177 nan 8.370 nan 0.000 0.452 249 S N -0.365 115.319 115.700 -0.026 0.000 2.399 249 S HA -0.150 4.326 4.470 0.010 0.000 0.231 249 S C 2.099 176.709 174.600 0.016 0.000 1.022 249 S CA 0.626 58.825 58.200 -0.001 0.000 0.983 249 S CB -0.205 62.998 63.200 0.004 0.000 0.803 249 S HN 0.432 nan 8.310 nan 0.000 0.480 250 c N 1.687 120.300 118.600 0.022 0.000 2.457 250 c HA 0.128 4.704 4.570 0.010 0.000 0.278 250 c C 2.262 176.370 174.090 0.030 0.000 1.309 250 c CA 0.619 56.974 56.329 0.043 0.000 1.735 250 c CB -1.016 41.543 42.510 0.082 0.000 1.992 250 c HN 0.475 nan 8.230 nan 0.000 0.493 251 K N 0.338 120.746 120.400 0.014 0.000 2.439 251 K HA -0.065 4.261 4.320 0.010 0.000 0.197 251 K C 1.780 178.391 176.600 0.018 0.000 1.041 251 K CA 1.650 57.941 56.287 0.007 0.000 0.970 251 K CB -0.079 32.412 32.500 -0.015 0.000 0.773 251 K HN 0.803 nan 8.250 nan 0.000 0.479 252 T N -2.447 112.120 114.554 0.022 0.000 3.081 252 T HA 0.007 4.363 4.350 0.010 0.000 0.250 252 T C 0.396 175.128 174.700 0.052 0.000 1.100 252 T CA -0.186 61.933 62.100 0.032 0.000 1.038 252 T CB -0.105 68.776 68.868 0.021 0.000 0.962 252 T HN -0.054 nan 8.240 nan 0.000 0.516 253 N N 0.538 119.271 118.700 0.054 0.000 2.444 253 N HA 0.265 5.011 4.740 0.010 0.000 0.262 253 N C 0.344 175.904 175.510 0.084 0.000 0.974 253 N CA -0.942 52.153 53.050 0.075 0.000 0.933 253 N CB 0.866 39.389 38.487 0.060 0.000 1.137 253 N HN 0.160 nan 8.380 nan 0.000 0.498 254 Y N 5.296 125.614 120.300 0.029 0.000 2.069 254 Y HA -0.299 4.256 4.550 0.009 0.000 0.278 254 Y C 1.206 177.128 175.900 0.037 0.000 1.175 254 Y CA 2.061 60.179 58.100 0.030 0.000 1.134 254 Y CB -0.303 38.172 38.460 0.026 0.000 0.965 254 Y HN 0.688 nan 8.280 nan 0.000 0.498 255 I N -0.825 119.660 120.570 -0.141 0.000 2.163 255 I HA -0.350 3.826 4.170 0.010 0.000 0.243 255 I C 2.891 178.880 176.117 -0.214 0.000 1.085 255 I CA 1.490 62.651 61.300 -0.232 0.000 1.347 255 I CB -1.148 36.863 38.000 0.019 0.000 1.044 255 I HN 0.429 nan 8.210 nan 0.000 0.408 256 c N 1.370 119.916 118.600 -0.090 0.000 2.446 256 c HA -0.108 4.468 4.570 0.010 0.000 0.277 256 c C 3.132 177.197 174.090 -0.042 0.000 1.275 256 c CA 0.892 57.198 56.329 -0.038 0.000 1.727 256 c CB -1.001 41.521 42.510 0.020 0.000 2.010 256 c HN 0.453 nan 8.230 nan 0.000 0.486 257 R N 0.322 120.779 120.500 -0.071 0.000 2.091 257 R HA -0.138 4.208 4.340 0.010 0.000 0.238 257 R C 2.464 178.711 176.300 -0.088 0.000 1.136 257 R CA 2.007 58.077 56.100 -0.051 0.000 0.959 257 R CB -0.570 29.711 30.300 -0.032 0.000 0.856 257 R HN 0.584 nan 8.270 nan 0.000 0.437 258 S N -0.130 115.422 115.700 -0.246 0.000 2.383 258 S HA -0.070 4.406 4.470 0.010 0.000 0.227 258 S C 1.895 176.441 174.600 -0.091 0.000 1.026 258 S CA 0.793 58.850 58.200 -0.238 0.000 0.981 258 S CB -0.073 62.805 63.200 -0.538 0.000 0.818 258 S HN 0.333 nan 8.310 nan 0.000 0.472 259 R N 0.269 120.724 120.500 -0.074 0.000 2.093 259 R HA 0.151 4.497 4.340 0.010 0.000 0.224 259 R C 2.215 178.584 176.300 0.116 0.000 1.101 259 R CA 0.643 56.746 56.100 0.004 0.000 0.979 259 R CB -1.240 29.041 30.300 -0.033 0.000 0.877 259 R HN 0.424 nan 8.270 nan 0.000 0.441 260 L N 1.030 122.345 121.223 0.153 0.000 2.044 260 L HA 0.026 4.372 4.340 0.010 0.000 0.205 260 L C 2.264 179.364 176.870 0.384 0.000 1.075 260 L CA 1.789 56.830 54.840 0.335 0.000 0.747 260 L CB -0.830 41.422 42.059 0.321 0.000 0.903 260 L HN 0.127 nan 8.230 nan 0.000 0.435 261 A N -0.480 122.450 122.820 0.182 0.000 1.884 261 A HA -0.311 4.015 4.320 0.010 0.000 0.219 261 A C 2.059 179.747 177.584 0.174 0.000 1.197 261 A CA 2.293 54.406 52.037 0.126 0.000 0.637 261 A CB -1.086 17.942 19.000 0.048 0.000 0.827 261 A HN 0.542 nan 8.150 nan 0.000 0.450 262 D N -1.371 119.121 120.400 0.153 0.000 2.104 262 D HA -0.145 4.501 4.640 0.010 0.000 0.194 262 D C 1.630 178.044 176.300 0.191 0.000 0.994 262 D CA 1.397 55.481 54.000 0.140 0.000 0.830 262 D CB -0.496 40.369 40.800 0.108 0.000 0.959 262 D HN 0.431 nan 8.370 nan 0.000 0.452 263 F N 0.756 120.754 119.950 0.079 0.000 2.065 263 F HA -0.219 4.314 4.527 0.010 0.000 0.298 263 F C 2.107 177.934 175.800 0.045 0.000 1.112 263 F CA 1.321 59.336 58.000 0.024 0.000 1.212 263 F CB -0.818 38.163 39.000 -0.030 0.000 0.975 263 F HN -0.120 nan 8.300 nan 0.000 0.476 264 F N 0.198 120.066 119.950 -0.136 0.000 2.333 264 F HA -0.171 4.362 4.527 0.010 0.000 0.300 264 F C 2.392 178.104 175.800 -0.146 0.000 1.083 264 F CA 1.716 59.519 58.000 -0.328 0.000 1.395 264 F CB -0.857 37.916 39.000 -0.378 0.000 1.056 264 F HN -0.047 nan 8.300 nan 0.000 0.529 265 T N -0.809 113.799 114.554 0.090 0.000 2.770 265 T HA -0.086 4.270 4.350 0.010 0.000 0.258 265 T C 1.681 176.392 174.700 0.019 0.000 1.039 265 T CA 1.239 63.372 62.100 0.056 0.000 1.143 265 T CB -0.163 68.740 68.868 0.059 0.000 0.866 265 T HN 0.200 nan 8.240 nan 0.000 0.428 266 N N 0.357 119.056 118.700 -0.001 0.000 2.405 266 N HA 0.044 4.790 4.740 0.010 0.000 0.175 266 N C 0.435 175.894 175.510 -0.085 0.000 1.051 266 N CA 0.370 53.410 53.050 -0.016 0.000 0.899 266 N CB 0.068 38.569 38.487 0.022 0.000 1.000 266 N HN 0.318 nan 8.380 nan 0.000 0.451 267 c N 2.768 121.243 118.600 -0.208 0.000 2.339 267 c HA 0.260 4.836 4.570 0.010 0.000 0.361 267 c C 0.673 174.505 174.090 -0.430 0.000 1.378 267 c CA -0.676 55.422 56.329 -0.384 0.000 1.763 267 c CB -1.694 40.413 42.510 -0.672 0.000 2.632 267 c HN 0.346 nan 8.230 nan 0.000 0.576 268 Q N 0.028 119.716 119.800 -0.187 0.000 2.416 268 Q HA 0.620 4.966 4.340 0.010 0.000 0.279 268 Q C -3.042 172.903 176.000 -0.092 0.000 1.101 268 Q CA -1.919 53.818 55.803 -0.111 0.000 0.830 268 Q CB 1.216 29.998 28.738 0.075 0.000 1.402 268 Q HN 0.011 nan 8.270 nan 0.000 0.445 269 P HA -0.090 nan 4.420 nan 0.000 0.267 269 P C 0.221 177.505 177.300 -0.028 0.000 1.201 269 P CA 0.033 63.101 63.100 -0.054 0.000 0.775 269 P CB 0.619 32.296 31.700 -0.038 0.000 0.854 270 E N 1.120 121.305 120.200 -0.024 0.000 2.051 270 E HA -0.099 4.257 4.350 0.010 0.000 0.192 270 E C 0.484 177.076 176.600 -0.013 0.000 0.991 270 E CA 1.536 57.925 56.400 -0.018 0.000 0.799 270 E CB 0.198 29.886 29.700 -0.021 0.000 0.748 270 E HN 0.593 nan 8.360 nan 0.000 0.449 271 S N -1.856 113.837 115.700 -0.012 0.000 2.998 271 S HA 0.471 4.947 4.470 0.010 0.000 0.323 271 S C 0.649 175.246 174.600 -0.005 0.000 1.141 271 S CA -0.831 57.365 58.200 -0.008 0.000 0.873 271 S CB 0.703 63.898 63.200 -0.009 0.000 1.315 271 S HN 0.071 nan 8.310 nan 0.000 0.637 272 R N 0.225 120.723 120.500 -0.003 0.000 2.299 272 R HA 0.359 4.705 4.340 0.010 0.000 0.197 272 R C 0.889 177.189 176.300 -0.001 0.000 0.971 272 R CA 0.784 56.885 56.100 0.001 0.000 1.030 272 R CB -0.119 30.183 30.300 0.002 0.000 0.932 272 R HN 0.524 nan 8.270 nan 0.000 0.477 273 S N -0.886 114.811 115.700 -0.005 0.000 2.918 273 S HA 0.111 4.587 4.470 0.010 0.000 0.264 273 S C 0.260 174.853 174.600 -0.011 0.000 1.078 273 S CA -0.402 57.794 58.200 -0.007 0.000 0.918 273 S CB 0.849 64.046 63.200 -0.006 0.000 0.882 273 S HN -0.106 nan 8.310 nan 0.000 0.466 274 V N 4.243 124.149 119.914 -0.013 0.000 2.400 274 V HA 0.094 4.220 4.120 0.010 0.000 0.263 274 V C 1.167 177.247 176.094 -0.022 0.000 1.026 274 V CA 0.252 62.543 62.300 -0.016 0.000 1.077 274 V CB 0.196 32.010 31.823 -0.016 0.000 1.054 274 V HN 0.421 nan 8.190 nan 0.000 0.477 275 S N 3.771 119.455 115.700 -0.026 0.000 2.359 275 S HA -0.174 4.302 4.470 0.010 0.000 0.223 275 S C 1.139 175.709 174.600 -0.050 0.000 1.039 275 S CA 1.267 59.443 58.200 -0.040 0.000 1.042 275 S CB -0.302 62.873 63.200 -0.042 0.000 0.915 275 S HN 0.820 nan 8.310 nan 0.000 0.439 276 N N 1.110 119.791 118.700 -0.032 0.000 2.525 276 N HA 0.180 4.926 4.740 0.010 0.000 0.271 276 N C 0.075 175.583 175.510 -0.002 0.000 1.194 276 N CA -0.453 52.588 53.050 -0.016 0.000 0.964 276 N CB 0.523 39.022 38.487 0.020 0.000 1.126 276 N HN 0.492 nan 8.380 nan 0.000 0.452 277 c N 2.235 120.846 118.600 0.019 0.000 2.563 277 c HA 0.490 5.066 4.570 0.010 0.000 0.358 277 c C 1.114 175.221 174.090 0.028 0.000 1.336 277 c CA -1.301 55.042 56.329 0.024 0.000 2.454 277 c CB -0.811 41.715 42.510 0.027 0.000 2.448 277 c HN 0.611 nan 8.230 nan 0.000 0.670 278 L N 1.507 122.709 121.223 -0.036 0.000 2.482 278 L HA 0.308 4.654 4.340 0.010 0.000 0.273 278 L C 1.903 178.572 176.870 -0.335 0.000 1.228 278 L CA 0.712 55.474 54.840 -0.130 0.000 0.827 278 L CB 0.044 42.042 42.059 -0.102 0.000 1.099 278 L HN 1.083 nan 8.230 nan 0.000 0.494 279 K N 1.567 121.642 120.400 -0.541 0.000 2.116 279 K HA -0.080 4.246 4.320 0.010 0.000 0.203 279 K C 1.489 177.708 176.600 -0.636 0.000 1.052 279 K CA 1.326 56.955 56.287 -1.096 0.000 0.952 279 K CB -0.604 31.468 32.500 -0.713 0.000 0.729 279 K HN 0.828 nan 8.250 nan 0.000 0.446 280 E N 0.609 120.633 120.200 -0.293 0.000 2.516 280 E HA -0.095 4.262 4.350 0.010 0.000 0.199 280 E C 0.167 176.731 176.600 -0.059 0.000 1.069 280 E CA 0.600 56.922 56.400 -0.130 0.000 0.876 280 E CB -0.073 29.577 29.700 -0.084 0.000 0.843 280 E HN 0.508 nan 8.360 nan 0.000 0.530 281 N N -0.024 118.637 118.700 -0.066 0.000 2.280 281 N HA 0.002 4.748 4.740 0.010 0.000 0.192 281 N C 0.860 176.452 175.510 0.137 0.000 1.109 281 N CA 0.024 53.090 53.050 0.027 0.000 0.855 281 N CB -0.183 38.313 38.487 0.015 0.000 0.974 281 N HN 0.138 nan 8.380 nan 0.000 0.482 282 Y N 1.873 122.153 120.300 -0.033 0.000 2.128 282 Y HA -0.066 4.490 4.550 0.009 0.000 0.284 282 Y C 2.427 178.303 175.900 -0.039 0.000 1.154 282 Y CA 0.491 58.559 58.100 -0.054 0.000 1.149 282 Y CB -0.944 37.493 38.460 -0.039 0.000 0.976 282 Y HN 0.057 nan 8.280 nan 0.000 0.505 283 A N 0.064 122.998 122.820 0.190 0.000 1.902 283 A HA -0.171 4.155 4.320 0.010 0.000 0.217 283 A C 1.975 179.644 177.584 0.141 0.000 1.181 283 A CA 1.973 54.116 52.037 0.175 0.000 0.623 283 A CB -0.650 18.456 19.000 0.178 0.000 0.818 283 A HN 0.342 nan 8.150 nan 0.000 0.443 284 D N -0.930 119.534 120.400 0.107 0.000 2.224 284 D HA -0.100 4.547 4.640 0.010 0.000 0.205 284 D C 1.913 178.255 176.300 0.071 0.000 0.965 284 D CA 1.136 55.191 54.000 0.091 0.000 0.852 284 D CB -0.623 40.219 40.800 0.070 0.000 0.947 284 D HN 0.475 nan 8.370 nan 0.000 0.494 285 c N 0.403 119.025 118.600 0.036 0.000 2.446 285 c HA -0.003 4.573 4.570 0.010 0.000 0.277 285 c C 2.716 176.791 174.090 -0.025 0.000 1.275 285 c CA 0.217 56.542 56.329 -0.005 0.000 1.727 285 c CB -1.190 41.274 42.510 -0.076 0.000 2.010 285 c HN 0.265 nan 8.230 nan 0.000 0.486 286 L N 0.542 121.686 121.223 -0.131 0.000 2.083 286 L HA -0.102 4.244 4.340 0.010 0.000 0.209 286 L C 2.537 179.380 176.870 -0.045 0.000 1.083 286 L CA 1.024 55.679 54.840 -0.309 0.000 0.752 286 L CB -0.776 40.912 42.059 -0.618 0.000 0.899 286 L HN 0.384 nan 8.230 nan 0.000 0.433 287 L N 0.216 121.516 121.223 0.128 0.000 2.131 287 L HA -0.136 4.210 4.340 0.010 0.000 0.210 287 L C 2.514 179.461 176.870 0.128 0.000 1.092 287 L CA 1.992 56.964 54.840 0.220 0.000 0.759 287 L CB -0.621 41.561 42.059 0.205 0.000 0.903 287 L HN 0.133 nan 8.230 nan 0.000 0.435 288 A N -1.836 121.058 122.820 0.123 0.000 1.930 288 A HA -0.181 4.145 4.320 0.010 0.000 0.215 288 A C 2.224 179.869 177.584 0.102 0.000 1.176 288 A CA 1.245 53.366 52.037 0.140 0.000 0.632 288 A CB -0.937 18.190 19.000 0.212 0.000 0.819 288 A HN 0.581 nan 8.150 nan 0.000 0.445 289 Y N 1.899 122.192 120.300 -0.011 0.000 2.184 289 Y HA -0.201 4.355 4.550 0.010 0.000 0.290 289 Y C 2.868 178.629 175.900 -0.233 0.000 1.129 289 Y CA 1.981 59.968 58.100 -0.188 0.000 1.144 289 Y CB -0.400 37.970 38.460 -0.151 0.000 0.995 289 Y HN 0.410 nan 8.280 nan 0.000 0.513 290 S N -0.505 115.101 115.700 -0.157 0.000 2.383 290 S HA -0.178 4.298 4.470 0.010 0.000 0.229 290 S C 2.277 176.557 174.600 -0.533 0.000 1.030 290 S CA 1.213 59.113 58.200 -0.500 0.000 1.002 290 S CB -1.558 61.470 63.200 -0.288 0.000 0.829 290 S HN 0.570 nan 8.310 nan 0.000 0.467 291 G N 1.503 110.151 108.800 -0.253 0.000 2.443 291 G HA2 0.035 4.001 3.960 0.010 0.000 0.219 291 G HA3 0.035 4.001 3.960 0.010 0.000 0.219 291 G C 1.373 176.145 174.900 -0.213 0.000 1.131 291 G CA 0.666 45.667 45.100 -0.165 0.000 0.775 291 G HN 0.539 nan 8.290 nan 0.000 0.547 292 L N 0.283 121.320 121.223 -0.310 0.000 2.362 292 L HA 0.177 4.523 4.340 0.010 0.000 0.219 292 L C 0.939 177.602 176.870 -0.346 0.000 1.134 292 L CA -0.005 54.657 54.840 -0.298 0.000 0.807 292 L CB -0.188 41.645 42.059 -0.377 0.000 0.927 292 L HN 0.128 nan 8.230 nan 0.000 0.447 293 I N 0.589 120.886 120.570 -0.455 0.000 2.505 293 I HA 0.087 4.263 4.170 0.010 0.000 0.287 293 I C 1.221 177.145 176.117 -0.321 0.000 1.104 293 I CA 0.644 61.683 61.300 -0.436 0.000 1.387 293 I CB 0.485 38.156 38.000 -0.549 0.000 1.404 293 I HN 0.287 nan 8.210 nan 0.000 0.528 294 G N 3.520 112.050 108.800 -0.449 0.000 2.201 294 G HA2 -0.225 3.741 3.960 0.010 0.000 0.212 294 G HA3 -0.225 3.741 3.960 0.010 0.000 0.212 294 G C 0.301 174.954 174.900 -0.412 0.000 0.994 294 G CA 0.071 44.866 45.100 -0.509 0.000 0.644 294 G HN 0.695 nan 8.290 nan 0.000 0.508 295 T N -1.818 112.567 114.554 -0.281 0.000 2.849 295 T HA 0.608 4.964 4.350 0.010 0.000 0.276 295 T C 1.904 176.629 174.700 0.042 0.000 0.971 295 T CA 0.830 62.898 62.100 -0.053 0.000 0.949 295 T CB 1.510 70.352 68.868 -0.043 0.000 1.093 295 T HN 1.377 nan 8.240 nan 0.000 0.545 296 V N -1.476 118.517 119.914 0.132 0.000 3.078 296 V HA 0.130 4.256 4.120 0.010 0.000 0.265 296 V C 1.629 177.790 176.094 0.112 0.000 1.122 296 V CA 1.289 63.685 62.300 0.160 0.000 1.141 296 V CB -1.199 30.688 31.823 0.107 0.000 0.735 296 V HN 0.763 nan 8.190 nan 0.000 0.498 297 M N 1.659 121.297 119.600 0.064 0.000 2.637 297 M HA 0.374 4.860 4.480 0.010 0.000 0.286 297 M C 0.473 176.754 176.300 -0.032 0.000 1.246 297 M CA 0.027 55.355 55.300 0.046 0.000 0.978 297 M CB -0.951 31.715 32.600 0.110 0.000 1.417 297 M HN 0.279 nan 8.290 nan 0.000 0.487 298 T N 3.537 118.069 114.554 -0.036 0.000 2.831 298 T HA 0.169 4.526 4.350 0.010 0.000 0.291 298 T C -2.420 172.268 174.700 -0.021 0.000 0.981 298 T CA -0.414 61.618 62.100 -0.114 0.000 1.174 298 T CB -0.029 68.767 68.868 -0.121 0.000 0.929 298 T HN 0.267 nan 8.240 nan 0.000 0.532 299 P HA 0.613 nan 4.420 nan 0.000 0.288 299 P C -0.518 176.561 177.300 -0.368 0.000 1.297 299 P CA -0.962 62.040 63.100 -0.163 0.000 0.864 299 P CB 1.126 32.783 31.700 -0.072 0.000 1.237 300 N N -2.116 116.360 118.700 -0.373 0.000 2.961 300 N HA 0.281 5.027 4.740 0.010 0.000 0.245 300 N C -1.597 173.762 175.510 -0.251 0.000 1.404 300 N CA -0.562 52.225 53.050 -0.438 0.000 0.880 300 N CB 0.426 38.462 38.487 -0.751 0.000 1.461 300 N HN 0.170 nan 8.380 nan 0.000 0.510 301 Y N 0.163 120.440 120.300 -0.039 0.000 2.511 301 Y HA 0.083 4.639 4.550 0.009 0.000 0.332 301 Y C 1.806 177.722 175.900 0.026 0.000 1.177 301 Y CA -0.017 58.085 58.100 0.002 0.000 1.422 301 Y CB 0.476 38.937 38.460 0.002 0.000 1.271 301 Y HN 0.311 nan 8.280 nan 0.000 0.550 302 V N -1.811 118.222 119.914 0.198 0.000 3.643 302 V HA 0.239 4.365 4.120 0.010 0.000 0.280 302 V C -0.163 176.010 176.094 0.132 0.000 1.351 302 V CA 0.620 63.018 62.300 0.163 0.000 1.073 302 V CB -0.344 31.563 31.823 0.140 0.000 0.863 302 V HN 0.802 nan 8.190 nan 0.000 0.436 303 D N -0.151 120.322 120.400 0.121 0.000 2.921 303 D HA 0.295 4.941 4.640 0.010 0.000 0.329 303 D C 0.761 177.092 176.300 0.052 0.000 1.293 303 D CA 0.481 54.529 54.000 0.079 0.000 0.964 303 D CB 0.774 41.610 40.800 0.060 0.000 1.435 303 D HN 0.082 nan 8.370 nan 0.000 0.548 304 S N -1.382 114.335 115.700 0.029 0.000 2.506 304 S HA 0.101 4.577 4.470 0.010 0.000 0.219 304 S C 1.236 175.832 174.600 -0.006 0.000 1.031 304 S CA 0.642 58.846 58.200 0.006 0.000 0.911 304 S CB -0.404 62.802 63.200 0.010 0.000 0.812 304 S HN 0.558 nan 8.310 nan 0.000 0.497 305 S N 1.492 117.194 115.700 0.003 0.000 2.568 305 S HA 0.485 4.961 4.470 0.010 0.000 0.232 305 S C 0.415 175.013 174.600 -0.004 0.000 0.975 305 S CA 0.030 58.229 58.200 -0.002 0.000 0.949 305 S CB -0.186 63.016 63.200 0.003 0.000 0.829 305 S HN 0.735 nan 8.310 nan 0.000 0.479 306 S N 0.108 115.808 115.700 0.001 0.000 2.615 306 S HA 0.590 5.066 4.470 0.010 0.000 0.269 306 S C -0.490 174.123 174.600 0.021 0.000 1.161 306 S CA -1.009 57.194 58.200 0.004 0.000 0.817 306 S CB 0.368 63.576 63.200 0.013 0.000 1.131 306 S HN 0.137 nan 8.310 nan 0.000 0.467 307 L N 1.772 123.013 121.223 0.030 0.000 2.728 307 L HA 0.363 4.710 4.340 0.010 0.000 0.235 307 L C 1.053 178.006 176.870 0.139 0.000 1.197 307 L CA -0.142 54.767 54.840 0.114 0.000 0.992 307 L CB 0.218 42.311 42.059 0.056 0.000 1.263 307 L HN 0.757 nan 8.230 nan 0.000 0.484 308 S N 1.019 116.776 115.700 0.095 0.000 2.533 308 S HA 0.346 4.822 4.470 0.010 0.000 0.282 308 S C -0.057 174.594 174.600 0.086 0.000 1.304 308 S CA -0.611 57.625 58.200 0.060 0.000 1.063 308 S CB 0.509 63.741 63.200 0.053 0.000 0.881 308 S HN 0.164 nan 8.310 nan 0.000 0.493 309 V N 1.734 121.664 119.914 0.027 0.000 3.001 309 V HA 1.067 5.193 4.120 0.010 0.000 0.314 309 V C -0.232 175.945 176.094 0.139 0.000 1.099 309 V CA -0.573 61.737 62.300 0.017 0.000 0.989 309 V CB 1.167 32.911 31.823 -0.132 0.000 1.040 309 V HN 1.277 nan 8.190 nan 0.000 0.434 310 A N 2.838 125.734 122.820 0.126 0.000 2.604 310 A HA 0.995 5.321 4.320 0.010 0.000 0.295 310 A C -3.286 174.331 177.584 0.054 0.000 1.067 310 A CA -1.402 50.680 52.037 0.074 0.000 0.683 310 A CB 1.816 20.872 19.000 0.093 0.000 1.281 310 A HN 0.735 nan 8.150 nan 0.000 0.407 311 P HA 0.193 nan 4.420 nan 0.000 0.282 311 P C -0.420 176.982 177.300 0.169 0.000 1.287 311 P CA -0.439 62.681 63.100 0.033 0.000 0.792 311 P CB 0.538 32.077 31.700 -0.268 0.000 1.163 312 W N 2.415 123.649 121.300 -0.109 0.000 1.864 312 W HA 0.402 5.068 4.660 0.011 0.000 0.425 312 W C -1.090 175.341 176.519 -0.147 0.000 0.791 312 W CA -0.127 57.038 57.345 -0.298 0.000 1.650 312 W CB -0.099 29.038 29.460 -0.538 0.000 1.791 312 W HN 0.368 nan 8.180 nan 0.000 0.266 313 c N 2.996 121.462 118.600 -0.223 0.000 3.239 313 c HA 0.672 5.248 4.570 0.010 0.000 0.329 313 c C -0.665 173.315 174.090 -0.183 0.000 1.252 313 c CA -0.854 55.368 56.329 -0.177 0.000 1.323 313 c CB 1.487 43.974 42.510 -0.039 0.000 1.663 313 c HN 0.615 nan 8.230 nan 0.000 0.487 314 D N -0.255 120.053 120.400 -0.154 0.000 2.687 314 D HA 0.535 5.181 4.640 0.010 0.000 0.264 314 D C -0.248 176.024 176.300 -0.046 0.000 1.091 314 D CA -0.744 53.193 54.000 -0.105 0.000 1.123 314 D CB 0.937 41.651 40.800 -0.142 0.000 1.407 314 D HN 0.605 nan 8.370 nan 0.000 0.591 315 c N 0.197 118.782 118.600 -0.024 0.000 2.760 315 c HA 0.444 5.020 4.570 0.010 0.000 0.293 315 c C 0.303 174.384 174.090 -0.014 0.000 1.383 315 c CA -0.301 56.026 56.329 -0.004 0.000 1.771 315 c CB -1.610 40.916 42.510 0.027 0.000 2.353 315 c HN 0.451 nan 8.230 nan 0.000 0.578 316 S N 2.620 118.302 115.700 -0.030 0.000 2.549 316 S HA 0.097 4.573 4.470 0.010 0.000 0.286 316 S C 0.561 175.147 174.600 -0.024 0.000 1.314 316 S CA 0.418 58.601 58.200 -0.028 0.000 1.062 316 S CB 0.017 63.194 63.200 -0.038 0.000 0.865 316 S HN 0.764 nan 8.310 nan 0.000 0.498 317 N N 1.339 120.028 118.700 -0.018 0.000 2.771 317 N HA -0.138 4.608 4.740 0.010 0.000 0.249 317 N C 0.043 175.544 175.510 -0.016 0.000 1.069 317 N CA 0.586 53.626 53.050 -0.016 0.000 0.688 317 N CB -1.330 37.146 38.487 -0.019 0.000 0.928 317 N HN 0.477 nan 8.380 nan 0.000 0.551 318 S N -0.873 114.821 115.700 -0.010 0.000 2.475 318 S HA 0.270 4.746 4.470 0.010 0.000 0.224 318 S C 1.561 176.157 174.600 -0.006 0.000 1.042 318 S CA 0.757 58.952 58.200 -0.008 0.000 0.935 318 S CB 0.547 63.748 63.200 0.002 0.000 0.801 318 S HN 0.955 nan 8.310 nan 0.000 0.509 319 G N 2.579 111.376 108.800 -0.004 0.000 2.556 319 G HA2 -0.355 3.612 3.960 0.010 0.000 0.283 319 G HA3 -0.355 3.612 3.960 0.010 0.000 0.283 319 G C 0.417 175.318 174.900 0.000 0.000 1.177 319 G CA 0.452 45.550 45.100 -0.003 0.000 0.978 319 G HN 0.384 nan 8.290 nan 0.000 0.554 320 N N 1.746 120.446 118.700 -0.000 0.000 2.520 320 N HA 0.023 4.769 4.740 0.010 0.000 0.185 320 N C 1.211 176.723 175.510 0.005 0.000 1.068 320 N CA 1.390 54.442 53.050 0.002 0.000 0.911 320 N CB -0.143 38.344 38.487 0.000 0.000 0.961 320 N HN 0.493 nan 8.380 nan 0.000 0.446 321 D N -0.062 120.340 120.400 0.003 0.000 2.328 321 D HA 0.002 4.649 4.640 0.010 0.000 0.221 321 D C 1.808 178.117 176.300 0.016 0.000 1.072 321 D CA -0.216 53.787 54.000 0.005 0.000 0.850 321 D CB 0.084 40.880 40.800 -0.007 0.000 0.922 321 D HN 0.121 nan 8.370 nan 0.000 0.516 322 L N 1.534 122.767 121.223 0.017 0.000 1.990 322 L HA -0.230 4.116 4.340 0.010 0.000 0.213 322 L C 2.096 178.991 176.870 0.042 0.000 1.072 322 L CA 1.984 56.839 54.840 0.025 0.000 0.755 322 L CB -0.443 41.627 42.059 0.019 0.000 0.889 322 L HN -0.162 nan 8.230 nan 0.000 0.432 323 E N -0.396 119.829 120.200 0.041 0.000 2.110 323 E HA -0.227 4.129 4.350 0.010 0.000 0.193 323 E C 1.856 178.503 176.600 0.078 0.000 0.988 323 E CA 1.682 58.114 56.400 0.054 0.000 0.804 323 E CB -0.298 29.428 29.700 0.044 0.000 0.745 323 E HN 0.593 nan 8.360 nan 0.000 0.458 324 D N -0.751 119.691 120.400 0.071 0.000 2.149 324 D HA -0.120 4.526 4.640 0.010 0.000 0.201 324 D C 1.921 178.305 176.300 0.141 0.000 0.972 324 D CA 0.944 55.001 54.000 0.095 0.000 0.835 324 D CB -0.584 40.250 40.800 0.056 0.000 0.966 324 D HN 0.294 nan 8.370 nan 0.000 0.476 325 c N 0.407 119.070 118.600 0.106 0.000 2.432 325 c HA -0.051 4.525 4.570 0.010 0.000 0.277 325 c C 2.776 176.989 174.090 0.204 0.000 1.249 325 c CA 0.365 56.772 56.329 0.131 0.000 1.725 325 c CB -1.188 41.360 42.510 0.063 0.000 2.028 325 c HN 0.279 nan 8.230 nan 0.000 0.477 326 L N 0.862 122.174 121.223 0.149 0.000 2.046 326 L HA -0.158 4.188 4.340 0.010 0.000 0.208 326 L C 2.708 179.693 176.870 0.192 0.000 1.077 326 L CA 2.161 57.090 54.840 0.148 0.000 0.747 326 L CB -0.858 41.259 42.059 0.097 0.000 0.896 326 L HN 0.448 nan 8.230 nan 0.000 0.432 327 K N 0.136 120.653 120.400 0.195 0.000 2.103 327 K HA -0.264 4.063 4.320 0.010 0.000 0.207 327 K C 2.128 178.925 176.600 0.327 0.000 1.048 327 K CA 1.697 58.117 56.287 0.222 0.000 0.930 327 K CB -0.259 32.352 32.500 0.185 0.000 0.716 327 K HN 0.133 nan 8.250 nan 0.000 0.444 328 F N 0.715 120.806 119.950 0.235 0.000 2.128 328 F HA -0.104 4.429 4.527 0.010 0.000 0.295 328 F C 1.820 177.885 175.800 0.442 0.000 1.100 328 F CA 0.906 59.116 58.000 0.351 0.000 1.260 328 F CB -0.222 38.938 39.000 0.266 0.000 1.009 328 F HN 0.056 nan 8.300 nan 0.000 0.476 329 L N 0.984 122.474 121.223 0.445 0.000 2.093 329 L HA -0.136 4.210 4.340 0.010 0.000 0.208 329 L C 1.749 178.779 176.870 0.267 0.000 1.085 329 L CA 1.676 56.709 54.840 0.322 0.000 0.755 329 L CB -1.108 41.091 42.059 0.233 0.000 0.904 329 L HN 0.063 nan 8.230 nan 0.000 0.435 330 N N -1.160 117.671 118.700 0.218 0.000 2.512 330 N HA -0.155 4.592 4.740 0.010 0.000 0.183 330 N C 1.573 177.151 175.510 0.114 0.000 1.073 330 N CA 0.740 53.878 53.050 0.145 0.000 0.911 330 N CB -0.347 38.205 38.487 0.108 0.000 0.964 330 N HN 0.391 nan 8.380 nan 0.000 0.447 331 F N -0.276 119.673 119.950 -0.003 0.000 2.407 331 F HA 0.062 4.595 4.527 0.010 0.000 0.299 331 F C 1.394 177.047 175.800 -0.245 0.000 1.097 331 F CA 0.805 58.679 58.000 -0.210 0.000 1.422 331 F CB 0.070 38.833 39.000 -0.394 0.000 1.067 331 F HN -0.121 nan 8.300 nan 0.000 0.539 332 F N 0.065 120.041 119.950 0.043 0.000 2.188 332 F HA 0.049 4.582 4.527 0.009 0.000 0.289 332 F C 2.295 178.072 175.800 -0.038 0.000 1.082 332 F CA 0.846 58.878 58.000 0.052 0.000 1.282 332 F CB -0.535 38.498 39.000 0.055 0.000 1.060 332 F HN -0.373 nan 8.300 nan 0.000 0.493 333 K N -0.715 119.794 120.400 0.182 0.000 2.097 333 K HA -0.158 4.168 4.320 0.010 0.000 0.205 333 K C 0.164 176.769 176.600 0.008 0.000 1.050 333 K CA 1.425 57.765 56.287 0.088 0.000 0.938 333 K CB -0.072 32.481 32.500 0.088 0.000 0.718 333 K HN 0.030 nan 8.250 nan 0.000 0.442 334 D N 0.444 120.822 120.400 -0.037 0.000 2.963 334 D HA 0.045 4.691 4.640 0.010 0.000 0.361 334 D C -1.210 174.983 176.300 -0.179 0.000 1.317 334 D CA -0.187 53.764 54.000 -0.081 0.000 0.832 334 D CB -0.238 40.537 40.800 -0.043 0.000 1.135 334 D HN -0.063 nan 8.370 nan 0.000 0.476 335 N N 0.312 118.859 118.700 -0.255 0.000 2.420 335 N HA 0.082 4.828 4.740 0.010 0.000 0.249 335 N C 0.865 176.190 175.510 -0.309 0.000 1.033 335 N CA 0.081 52.886 53.050 -0.408 0.000 0.944 335 N CB 1.302 39.441 38.487 -0.581 0.000 1.113 335 N HN 0.006 nan 8.380 nan 0.000 0.502 336 T N 1.691 116.086 114.554 -0.266 0.000 2.777 336 T HA -0.136 4.220 4.350 0.010 0.000 0.266 336 T C 1.962 176.537 174.700 -0.210 0.000 1.040 336 T CA 0.886 62.870 62.100 -0.192 0.000 1.141 336 T CB -0.208 68.577 68.868 -0.138 0.000 0.868 336 T HN 0.751 nan 8.240 nan 0.000 0.444 337 c N 1.177 119.631 118.600 -0.244 0.000 2.440 337 c HA 0.062 4.638 4.570 0.010 0.000 0.278 337 c C 2.522 176.410 174.090 -0.338 0.000 1.295 337 c CA 0.382 56.575 56.329 -0.226 0.000 1.738 337 c CB -1.410 40.982 42.510 -0.196 0.000 1.987 337 c HN 0.472 nan 8.230 nan 0.000 0.492 338 L N 1.913 122.915 121.223 -0.368 0.000 2.072 338 L HA -0.019 4.327 4.340 0.010 0.000 0.205 338 L C 2.555 179.187 176.870 -0.397 0.000 1.079 338 L CA 2.548 57.149 54.840 -0.399 0.000 0.752 338 L CB -1.163 40.670 42.059 -0.376 0.000 0.906 338 L HN 0.479 nan 8.230 nan 0.000 0.436 339 K N -0.525 119.690 120.400 -0.308 0.000 2.032 339 K HA -0.207 4.119 4.320 0.010 0.000 0.209 339 K C 1.920 178.355 176.600 -0.274 0.000 1.048 339 K CA 2.107 58.253 56.287 -0.236 0.000 0.927 339 K CB -0.348 32.054 32.500 -0.163 0.000 0.712 339 K HN 0.494 nan 8.250 nan 0.000 0.441 340 N N -0.003 118.503 118.700 -0.323 0.000 2.188 340 N HA -0.131 4.615 4.740 0.010 0.000 0.184 340 N C 1.804 176.861 175.510 -0.756 0.000 1.018 340 N CA 1.008 53.831 53.050 -0.379 0.000 0.858 340 N CB -0.112 38.230 38.487 -0.242 0.000 0.989 340 N HN 0.359 nan 8.380 nan 0.000 0.426 341 A N 1.470 123.687 122.820 -1.006 0.000 1.933 341 A HA -0.070 4.256 4.320 0.010 0.000 0.218 341 A C 2.113 179.362 177.584 -0.559 0.000 1.175 341 A CA 0.927 52.331 52.037 -1.055 0.000 0.628 341 A CB -0.470 18.065 19.000 -0.775 0.000 0.814 341 A HN 0.175 nan 8.150 nan 0.000 0.444 342 I N -0.904 119.378 120.570 -0.480 0.000 2.439 342 I HA -0.224 3.952 4.170 0.010 0.000 0.251 342 I C 2.639 178.705 176.117 -0.086 0.000 1.139 342 I CA 0.959 62.073 61.300 -0.309 0.000 1.438 342 I CB -0.338 37.522 38.000 -0.234 0.000 1.085 342 I HN 0.405 nan 8.210 nan 0.000 0.427 343 Q N 0.627 120.349 119.800 -0.130 0.000 2.167 343 Q HA -0.118 4.228 4.340 0.010 0.000 0.202 343 Q C 2.397 178.393 176.000 -0.006 0.000 0.970 343 Q CA 1.529 57.300 55.803 -0.053 0.000 0.855 343 Q CB -0.075 28.619 28.738 -0.074 0.000 0.911 343 Q HN 0.576 nan 8.270 nan 0.000 0.438 344 A N -0.075 122.731 122.820 -0.024 0.000 2.021 344 A HA -0.096 4.230 4.320 0.010 0.000 0.216 344 A C 1.718 179.369 177.584 0.112 0.000 1.163 344 A CA 0.303 52.387 52.037 0.078 0.000 0.676 344 A CB -0.493 18.636 19.000 0.215 0.000 0.818 344 A HN 0.435 nan 8.150 nan 0.000 0.453 345 F N 1.409 121.350 119.950 -0.016 0.000 2.075 345 F HA 0.036 4.568 4.527 0.008 0.000 0.297 345 F C 1.672 177.511 175.800 0.065 0.000 1.113 345 F CA 1.417 59.444 58.000 0.045 0.000 1.218 345 F CB -0.389 38.640 39.000 0.049 0.000 0.984 345 F HN 0.177 nan 8.300 nan 0.000 0.472 346 G N 1.047 109.931 108.800 0.141 0.000 3.209 346 G HA2 0.227 4.193 3.960 0.010 0.000 0.274 346 G HA3 0.227 4.193 3.960 0.010 0.000 0.274 346 G C -0.119 174.778 174.900 -0.005 0.000 0.850 346 G CA 0.046 45.160 45.100 0.023 0.000 1.907 346 G HN 0.724 nan 8.290 nan 0.000 0.591 347 N N 0.447 119.116 118.700 -0.052 0.000 2.132 347 N HA 0.488 5.234 4.740 0.010 0.000 0.280 347 N C 1.010 176.514 175.510 -0.011 0.000 1.318 347 N CA 1.040 54.076 53.050 -0.022 0.000 0.822 347 N CB 0.238 38.702 38.487 -0.039 0.000 1.058 347 N HN 1.766 nan 8.380 nan 0.000 0.489 348 G N 0.000 108.801 108.800 0.002 0.000 5.446 348 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 348 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 348 G CA 0.000 45.100 45.100 0.000 0.000 0.502 348 G HN 0.000 nan 8.290 nan 0.000 0.925