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 1ohs_1_B DATA FIRST_RESID 201 DATA SEQUENCE MNTPEHMTAV VQRFVAALNA GDLDGIVALF ADDATVENPV GSEPRSGTAA DATA SEQUENCE IREFYANSLK LPLAVELTQE VRAVANEAAF AFIVSFEYQG RKTVVAPIDH DATA SEQUENCE FRFNGAGKVV SMRALFGEKN IHAGA 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 201 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.260 176.300 -0.066 0.000 1.140 201 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 201 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 202 N N 3.339 122.005 118.700 -0.056 0.000 2.405 202 N HA 0.216 5.008 4.740 0.086 0.000 0.260 202 N C -0.541 174.919 175.510 -0.083 0.000 1.152 202 N CA 0.303 53.304 53.050 -0.082 0.000 0.948 202 N CB 1.237 39.659 38.487 -0.110 0.000 1.111 202 N HN 0.684 nan 8.380 nan 0.000 0.485 203 T N -0.055 114.460 114.554 -0.065 0.000 2.882 203 T HA 0.296 4.698 4.350 0.086 0.000 0.287 203 T C -1.708 172.945 174.700 -0.078 0.000 1.014 203 T CA -1.611 60.457 62.100 -0.054 0.000 1.049 203 T CB 1.767 70.615 68.868 -0.033 0.000 1.001 203 T HN 0.111 nan 8.240 nan 0.000 0.525 204 P HA -0.029 nan 4.420 nan 0.000 0.218 204 P C 1.175 178.423 177.300 -0.087 0.000 1.149 204 P CA 0.864 63.915 63.100 -0.082 0.000 0.817 204 P CB 0.087 31.757 31.700 -0.049 0.000 0.785 205 E N -1.937 118.231 120.200 -0.055 0.000 2.072 205 E HA -0.210 4.192 4.350 0.086 0.000 0.191 205 E C 1.999 178.569 176.600 -0.050 0.000 0.985 205 E CA 1.111 57.484 56.400 -0.044 0.000 0.801 205 E CB -0.940 28.748 29.700 -0.020 0.000 0.750 205 E HN 0.408 nan 8.360 nan 0.000 0.452 206 H N 0.006 118.990 119.070 -0.142 0.000 2.326 206 H HA 0.030 4.639 4.556 0.090 0.000 0.301 206 H C 1.812 176.999 175.328 -0.234 0.000 1.081 206 H CA 1.797 57.746 56.048 -0.166 0.000 1.334 206 H CB -0.054 29.596 29.762 -0.187 0.000 1.385 206 H HN 0.073 nan 8.280 nan 0.000 0.504 207 M N -0.628 118.667 119.600 -0.509 0.000 2.159 207 M HA -0.152 4.379 4.480 0.086 0.000 0.263 207 M C 2.110 178.243 176.300 -0.278 0.000 1.063 207 M CA 1.955 56.856 55.300 -0.665 0.000 1.110 207 M CB -0.118 32.073 32.600 -0.682 0.000 1.374 207 M HN 0.297 nan 8.290 nan 0.000 0.411 208 T N 0.808 115.238 114.554 -0.206 0.000 2.777 208 T HA -0.053 4.348 4.350 0.086 0.000 0.266 208 T C 1.933 176.541 174.700 -0.153 0.000 1.040 208 T CA 1.456 63.467 62.100 -0.150 0.000 1.141 208 T CB -0.295 68.510 68.868 -0.104 0.000 0.868 208 T HN 0.490 nan 8.240 nan 0.000 0.444 209 A N 1.019 123.747 122.820 -0.154 0.000 1.908 209 A HA -0.070 4.302 4.320 0.086 0.000 0.218 209 A C 2.571 180.080 177.584 -0.126 0.000 1.181 209 A CA 1.400 53.365 52.037 -0.119 0.000 0.627 209 A CB -1.057 17.893 19.000 -0.083 0.000 0.818 209 A HN 0.354 nan 8.150 nan 0.000 0.445 210 V N -0.468 119.333 119.914 -0.188 0.000 2.343 210 V HA -0.223 3.949 4.120 0.086 0.000 0.247 210 V C 2.577 178.664 176.094 -0.012 0.000 1.051 210 V CA 1.925 64.169 62.300 -0.093 0.000 1.036 210 V CB -0.667 31.129 31.823 -0.046 0.000 0.654 210 V HN 0.380 nan 8.190 nan 0.000 0.451 211 V N -0.381 119.482 119.914 -0.085 0.000 2.295 211 V HA -0.335 3.837 4.120 0.086 0.000 0.246 211 V C 2.459 178.416 176.094 -0.229 0.000 1.049 211 V CA 2.151 64.266 62.300 -0.310 0.000 1.024 211 V CB -0.714 30.686 31.823 -0.706 0.000 0.648 211 V HN 0.596 nan 8.190 nan 0.000 0.447 212 Q N -0.502 119.194 119.800 -0.174 0.000 2.084 212 Q HA -0.264 4.127 4.340 0.086 0.000 0.202 212 Q C 2.435 178.401 176.000 -0.057 0.000 0.978 212 Q CA 1.833 57.567 55.803 -0.116 0.000 0.844 212 Q CB -0.263 28.422 28.738 -0.090 0.000 0.898 212 Q HN 0.440 nan 8.270 nan 0.000 0.426 213 R N 0.407 120.892 120.500 -0.025 0.000 2.096 213 R HA -0.156 4.235 4.340 0.086 0.000 0.235 213 R C 1.816 178.144 176.300 0.046 0.000 1.127 213 R CA 1.210 57.313 56.100 0.005 0.000 0.968 213 R CB -0.575 29.730 30.300 0.009 0.000 0.861 213 R HN 0.251 nan 8.270 nan 0.000 0.440 214 F N -0.100 119.796 119.950 -0.090 0.000 2.075 214 F HA -0.156 4.416 4.527 0.075 0.000 0.297 214 F C 1.866 177.629 175.800 -0.062 0.000 1.113 214 F CA 1.628 59.594 58.000 -0.057 0.000 1.218 214 F CB -0.610 38.401 39.000 0.018 0.000 0.984 214 F HN -0.130 nan 8.300 nan 0.000 0.472 215 V N 0.477 120.314 119.914 -0.129 0.000 2.343 215 V HA -0.285 3.887 4.120 0.086 0.000 0.247 215 V C 2.727 178.732 176.094 -0.148 0.000 1.051 215 V CA 1.755 63.932 62.300 -0.204 0.000 1.036 215 V CB -1.510 30.240 31.823 -0.121 0.000 0.654 215 V HN 0.498 nan 8.190 nan 0.000 0.451 216 A N -0.093 122.670 122.820 -0.095 0.000 1.898 216 A HA -0.081 4.291 4.320 0.086 0.000 0.216 216 A C 2.414 179.952 177.584 -0.077 0.000 1.181 216 A CA 1.955 53.953 52.037 -0.066 0.000 0.620 216 A CB -0.730 18.245 19.000 -0.042 0.000 0.819 216 A HN 0.558 nan 8.150 nan 0.000 0.442 217 A N -0.340 122.423 122.820 -0.096 0.000 1.930 217 A HA -0.003 4.368 4.320 0.086 0.000 0.217 217 A C 2.159 179.665 177.584 -0.129 0.000 1.175 217 A CA 1.410 53.391 52.037 -0.094 0.000 0.627 217 A CB -0.560 18.392 19.000 -0.080 0.000 0.815 217 A HN 0.465 nan 8.150 nan 0.000 0.443 218 L N -0.662 120.432 121.223 -0.214 0.000 2.046 218 L HA -0.222 4.169 4.340 0.086 0.000 0.208 218 L C 2.325 179.140 176.870 -0.092 0.000 1.077 218 L CA 1.742 56.469 54.840 -0.189 0.000 0.747 218 L CB -0.617 41.274 42.059 -0.280 0.000 0.896 218 L HN 0.474 nan 8.230 nan 0.000 0.432 219 N N -0.362 118.292 118.700 -0.076 0.000 2.166 219 N HA -0.147 4.644 4.740 0.086 0.000 0.186 219 N C 1.606 177.100 175.510 -0.027 0.000 1.019 219 N CA 1.096 54.126 53.050 -0.033 0.000 0.856 219 N CB -0.100 38.373 38.487 -0.024 0.000 0.993 219 N HN 0.311 nan 8.380 nan 0.000 0.426 220 A N 0.016 122.814 122.820 -0.036 0.000 2.218 220 A HA 0.361 4.732 4.320 0.086 0.000 0.209 220 A C 1.439 179.008 177.584 -0.025 0.000 1.168 220 A CA 0.558 52.580 52.037 -0.026 0.000 0.804 220 A CB -0.304 18.681 19.000 -0.025 0.000 0.834 220 A HN 0.286 nan 8.150 nan 0.000 0.482 221 G N 0.243 109.022 108.800 -0.035 0.000 2.221 221 G HA2 -0.263 3.748 3.960 0.086 0.000 0.265 221 G HA3 -0.263 3.748 3.960 0.086 0.000 0.265 221 G C -0.084 174.801 174.900 -0.026 0.000 1.041 221 G CA 0.442 45.524 45.100 -0.030 0.000 0.807 221 G HN 0.554 nan 8.290 nan 0.000 0.502 222 D N 0.089 120.470 120.400 -0.033 0.000 2.517 222 D HA 0.350 5.041 4.640 0.086 0.000 0.220 222 D C 1.664 177.951 176.300 -0.022 0.000 1.158 222 D CA -0.644 53.342 54.000 -0.023 0.000 0.992 222 D CB 0.183 40.969 40.800 -0.023 0.000 1.058 222 D HN 0.113 nan 8.370 nan 0.000 0.516 223 L N 3.174 124.393 121.223 -0.007 0.000 1.990 223 L HA -0.173 4.218 4.340 0.086 0.000 0.213 223 L C 1.360 178.240 176.870 0.016 0.000 1.072 223 L CA 1.962 56.808 54.840 0.009 0.000 0.755 223 L CB -0.385 41.688 42.059 0.023 0.000 0.889 223 L HN 0.240 nan 8.230 nan 0.000 0.432 224 D N -0.575 119.836 120.400 0.018 0.000 2.144 224 D HA -0.122 4.570 4.640 0.086 0.000 0.199 224 D C 2.134 178.452 176.300 0.029 0.000 0.984 224 D CA 1.323 55.339 54.000 0.026 0.000 0.834 224 D CB -0.566 40.246 40.800 0.021 0.000 0.955 224 D HN 0.523 nan 8.370 nan 0.000 0.465 225 G N 0.369 109.179 108.800 0.016 0.000 2.422 225 G HA2 -0.203 3.809 3.960 0.086 0.000 0.218 225 G HA3 -0.203 3.809 3.960 0.086 0.000 0.218 225 G C 1.736 176.657 174.900 0.034 0.000 1.146 225 G CA 0.388 45.499 45.100 0.017 0.000 0.769 225 G HN 0.276 nan 8.290 nan 0.000 0.547 226 I N 0.286 120.866 120.570 0.017 0.000 2.193 226 I HA -0.111 4.111 4.170 0.086 0.000 0.240 226 I C 2.730 178.949 176.117 0.170 0.000 1.084 226 I CA 0.461 61.788 61.300 0.044 0.000 1.365 226 I CB -0.307 37.587 38.000 -0.177 0.000 1.064 226 I HN -0.002 nan 8.210 nan 0.000 0.410 227 V N 1.331 121.314 119.914 0.115 0.000 2.490 227 V HA -0.281 3.890 4.120 0.086 0.000 0.250 227 V C 2.705 178.922 176.094 0.204 0.000 1.061 227 V CA 1.785 64.189 62.300 0.173 0.000 1.064 227 V CB -1.172 30.706 31.823 0.091 0.000 0.670 227 V HN 0.498 nan 8.190 nan 0.000 0.461 228 A N -0.018 122.877 122.820 0.124 0.000 2.024 228 A HA -0.129 4.242 4.320 0.086 0.000 0.220 228 A C 2.127 179.752 177.584 0.068 0.000 1.164 228 A CA 1.580 53.668 52.037 0.086 0.000 0.643 228 A CB -0.499 18.534 19.000 0.054 0.000 0.806 228 A HN 0.568 nan 8.150 nan 0.000 0.451 229 L N -2.044 119.210 121.223 0.052 0.000 2.395 229 L HA 0.097 4.488 4.340 0.086 0.000 0.218 229 L C 0.093 176.775 176.870 -0.315 0.000 1.130 229 L CA -0.093 54.668 54.840 -0.133 0.000 0.826 229 L CB -0.265 41.644 42.059 -0.249 0.000 0.941 229 L HN 0.268 nan 8.230 nan 0.000 0.451 230 F N 0.186 120.066 119.950 -0.116 0.000 2.397 230 F HA 0.516 5.093 4.527 0.084 0.000 0.331 230 F C 0.891 176.646 175.800 -0.075 0.000 1.090 230 F CA -0.972 56.945 58.000 -0.139 0.000 1.065 230 F CB 0.795 39.731 39.000 -0.106 0.000 1.184 230 F HN -0.201 nan 8.300 nan 0.000 0.499 231 A N 1.558 124.433 122.820 0.093 0.000 2.366 231 A HA 0.127 4.498 4.320 0.086 0.000 0.249 231 A C 0.981 178.614 177.584 0.080 0.000 1.084 231 A CA -0.460 51.614 52.037 0.061 0.000 0.794 231 A CB 0.131 19.148 19.000 0.029 0.000 1.034 231 A HN 0.817 nan 8.150 nan 0.000 0.491 232 D N 0.179 120.611 120.400 0.053 0.000 2.310 232 D HA -0.090 4.601 4.640 0.086 0.000 0.212 232 D C 0.172 176.491 176.300 0.032 0.000 0.965 232 D CA 1.603 55.629 54.000 0.043 0.000 0.879 232 D CB 0.044 40.863 40.800 0.031 0.000 0.921 232 D HN 0.702 nan 8.370 nan 0.000 0.510 233 D N -0.640 119.779 120.400 0.030 0.000 2.593 233 D HA 0.270 4.962 4.640 0.086 0.000 0.241 233 D C 0.326 176.640 176.300 0.022 0.000 1.257 233 D CA -0.470 53.541 54.000 0.020 0.000 0.828 233 D CB -0.337 40.472 40.800 0.015 0.000 1.049 233 D HN -0.048 nan 8.370 nan 0.000 0.490 234 A N 0.092 122.938 122.820 0.043 0.000 2.386 234 A HA 0.551 4.923 4.320 0.086 0.000 0.246 234 A C 0.386 177.983 177.584 0.022 0.000 1.089 234 A CA -0.042 52.031 52.037 0.061 0.000 0.790 234 A CB 0.337 19.449 19.000 0.186 0.000 1.042 234 A HN 0.160 nan 8.150 nan 0.000 0.497 235 T N 0.342 114.909 114.554 0.022 0.000 2.863 235 T HA 0.555 4.957 4.350 0.086 0.000 0.285 235 T C -0.854 173.833 174.700 -0.023 0.000 1.009 235 T CA -0.337 61.752 62.100 -0.018 0.000 0.989 235 T CB 1.467 70.327 68.868 -0.014 0.000 1.004 235 T HN 0.482 nan 8.240 nan 0.000 0.455 236 V N 2.469 122.321 119.914 -0.102 0.000 2.531 236 V HA 0.478 4.650 4.120 0.086 0.000 0.301 236 V C -0.272 175.706 176.094 -0.194 0.000 1.034 236 V CA -0.698 61.509 62.300 -0.155 0.000 0.865 236 V CB 1.789 33.407 31.823 -0.341 0.000 0.995 236 V HN 0.919 nan 8.190 nan 0.000 0.424 237 E N 4.933 125.057 120.200 -0.127 0.000 2.437 237 E HA 0.309 4.710 4.350 0.086 0.000 0.238 237 E C -1.002 175.537 176.600 -0.102 0.000 0.969 237 E CA -0.292 56.037 56.400 -0.118 0.000 0.759 237 E CB 0.676 30.342 29.700 -0.056 0.000 1.283 237 E HN 0.719 nan 8.360 nan 0.000 0.416 238 N N 5.420 124.007 118.700 -0.189 0.000 2.461 238 N HA 0.328 5.119 4.740 0.086 0.000 0.284 238 N C -2.783 172.744 175.510 0.029 0.000 1.049 238 N CA -1.438 51.589 53.050 -0.038 0.000 0.889 238 N CB 2.082 40.542 38.487 -0.044 0.000 1.365 238 N HN 0.287 nan 8.380 nan 0.000 0.499 239 P HA 0.171 nan 4.420 nan 0.000 0.279 239 P C -0.013 177.201 177.300 -0.142 0.000 1.276 239 P CA -0.442 62.567 63.100 -0.152 0.000 0.801 239 P CB 1.274 32.538 31.700 -0.727 0.000 1.127 240 V N 0.435 120.266 119.914 -0.138 0.000 2.720 240 V HA 0.222 4.393 4.120 0.086 0.000 0.307 240 V C 1.762 177.784 176.094 -0.120 0.000 1.071 240 V CA 2.264 64.504 62.300 -0.099 0.000 1.199 240 V CB -0.408 31.367 31.823 -0.080 0.000 0.900 240 V HN 1.125 nan 8.190 nan 0.000 0.494 241 G N 3.549 112.296 108.800 -0.088 0.000 2.213 241 G HA2 -0.223 3.788 3.960 0.086 0.000 0.226 241 G HA3 -0.223 3.788 3.960 0.086 0.000 0.226 241 G C 0.340 175.197 174.900 -0.073 0.000 0.992 241 G CA 0.277 45.328 45.100 -0.080 0.000 0.632 241 G HN 1.252 nan 8.290 nan 0.000 0.511 242 S N -0.169 115.484 115.700 -0.078 0.000 2.707 242 S HA 0.620 5.141 4.470 0.086 0.000 0.276 242 S C 0.208 174.772 174.600 -0.059 0.000 1.179 242 S CA 0.220 58.382 58.200 -0.064 0.000 0.992 242 S CB 1.824 64.986 63.200 -0.063 0.000 1.030 242 S HN 0.668 nan 8.310 nan 0.000 0.554 243 E N 1.418 121.588 120.200 -0.050 0.000 2.351 243 E HA 0.183 4.585 4.350 0.086 0.000 0.266 243 E C -2.288 174.273 176.600 -0.066 0.000 1.031 243 E CA -1.571 54.800 56.400 -0.048 0.000 0.911 243 E CB -0.101 29.577 29.700 -0.036 0.000 0.986 243 E HN 0.320 nan 8.360 nan 0.000 0.446 244 P HA 0.023 nan 4.420 nan 0.000 0.267 244 P C -1.095 176.157 177.300 -0.081 0.000 1.200 244 P CA 0.352 63.407 63.100 -0.076 0.000 0.772 244 P CB 0.514 32.181 31.700 -0.054 0.000 0.855 245 R N 1.541 121.973 120.500 -0.113 0.000 2.437 245 R HA 0.655 5.046 4.340 0.086 0.000 0.310 245 R C -0.623 175.621 176.300 -0.093 0.000 0.955 245 R CA -0.553 55.484 56.100 -0.103 0.000 0.851 245 R CB 1.705 31.918 30.300 -0.145 0.000 1.161 245 R HN 0.389 nan 8.270 nan 0.000 0.446 246 S N 0.479 116.143 115.700 -0.060 0.000 2.599 246 S HA 0.874 5.395 4.470 0.086 0.000 0.287 246 S C -0.469 174.111 174.600 -0.033 0.000 1.105 246 S CA -0.385 57.787 58.200 -0.046 0.000 0.899 246 S CB 2.257 65.440 63.200 -0.029 0.000 1.100 246 S HN 0.956 nan 8.310 nan 0.000 0.482 247 G N 0.924 109.709 108.800 -0.024 0.000 2.675 247 G HA2 -0.130 3.881 3.960 0.086 0.000 0.686 247 G HA3 -0.130 3.881 3.960 0.086 0.000 0.686 247 G C 0.375 175.266 174.900 -0.015 0.000 1.215 247 G CA -0.256 44.838 45.100 -0.011 0.000 0.777 247 G HN 0.646 nan 8.290 nan 0.000 0.638 248 T N 1.257 115.812 114.554 0.001 0.000 2.665 248 T HA -0.050 4.351 4.350 0.086 0.000 0.268 248 T C 2.935 177.638 174.700 0.006 0.000 1.035 248 T CA 3.143 65.248 62.100 0.007 0.000 1.151 248 T CB -0.488 68.394 68.868 0.022 0.000 0.862 248 T HN 1.721 nan 8.240 nan 0.000 0.438 249 A N 1.593 124.416 122.820 0.006 0.000 1.865 249 A HA 0.067 4.438 4.320 0.086 0.000 0.217 249 A C 2.693 180.281 177.584 0.008 0.000 1.191 249 A CA 2.105 54.147 52.037 0.008 0.000 0.623 249 A CB -1.263 17.740 19.000 0.005 0.000 0.826 249 A HN 0.539 nan 8.150 nan 0.000 0.444 250 A N -0.358 122.460 122.820 -0.003 0.000 1.902 250 A HA -0.057 4.314 4.320 0.086 0.000 0.217 250 A C 2.145 179.729 177.584 -0.000 0.000 1.181 250 A CA 1.533 53.566 52.037 -0.006 0.000 0.623 250 A CB -0.592 18.392 19.000 -0.027 0.000 0.818 250 A HN 0.510 nan 8.150 nan 0.000 0.443 251 I N -1.188 119.366 120.570 -0.028 0.000 2.252 251 I HA -0.222 3.999 4.170 0.086 0.000 0.245 251 I C 2.718 178.899 176.117 0.106 0.000 1.102 251 I CA 1.531 62.809 61.300 -0.036 0.000 1.385 251 I CB -0.315 37.575 38.000 -0.183 0.000 1.064 251 I HN 0.358 nan 8.210 nan 0.000 0.414 252 R N 1.086 121.633 120.500 0.077 0.000 2.081 252 R HA -0.243 4.149 4.340 0.086 0.000 0.235 252 R C 2.253 178.607 176.300 0.090 0.000 1.131 252 R CA 1.946 58.110 56.100 0.106 0.000 0.960 252 R CB -0.200 30.136 30.300 0.059 0.000 0.856 252 R HN 0.389 nan 8.270 nan 0.000 0.436 253 E N -0.486 119.747 120.200 0.054 0.000 2.077 253 E HA -0.230 4.171 4.350 0.086 0.000 0.193 253 E C 1.746 178.347 176.600 0.001 0.000 0.989 253 E CA 1.226 57.640 56.400 0.024 0.000 0.800 253 E CB -0.244 29.468 29.700 0.019 0.000 0.746 253 E HN 0.366 nan 8.360 nan 0.000 0.452 254 F N 0.347 120.217 119.950 -0.135 0.000 2.095 254 F HA -0.236 4.341 4.527 0.082 0.000 0.298 254 F C 1.699 177.318 175.800 -0.302 0.000 1.104 254 F CA 1.735 59.584 58.000 -0.252 0.000 1.232 254 F CB -0.524 38.242 39.000 -0.389 0.000 0.987 254 F HN 0.076 nan 8.300 nan 0.000 0.475 255 Y N -0.103 120.144 120.300 -0.088 0.000 2.314 255 Y HA -0.055 4.544 4.550 0.081 0.000 0.293 255 Y C 2.582 178.371 175.900 -0.184 0.000 1.129 255 Y CA 0.976 58.975 58.100 -0.167 0.000 1.201 255 Y CB -0.897 37.574 38.460 0.018 0.000 0.999 255 Y HN 0.172 nan 8.280 nan 0.000 0.541 256 A N 0.523 123.338 122.820 -0.008 0.000 1.902 256 A HA -0.244 4.127 4.320 0.086 0.000 0.217 256 A C 1.909 179.424 177.584 -0.114 0.000 1.181 256 A CA 2.099 54.114 52.037 -0.037 0.000 0.623 256 A CB -0.953 18.036 19.000 -0.018 0.000 0.818 256 A HN 0.591 nan 8.150 nan 0.000 0.443 257 N N -0.215 118.377 118.700 -0.180 0.000 2.120 257 N HA -0.112 4.680 4.740 0.086 0.000 0.188 257 N C 1.913 177.248 175.510 -0.292 0.000 1.024 257 N CA 1.273 54.194 53.050 -0.216 0.000 0.852 257 N CB -0.118 38.233 38.487 -0.227 0.000 1.003 257 N HN 0.423 nan 8.380 nan 0.000 0.424 258 S N 1.044 116.493 115.700 -0.418 0.000 2.382 258 S HA -0.009 4.513 4.470 0.086 0.000 0.228 258 S C 1.729 176.170 174.600 -0.264 0.000 1.027 258 S CA 0.752 58.699 58.200 -0.422 0.000 0.991 258 S CB -0.135 62.749 63.200 -0.527 0.000 0.823 258 S HN 0.275 nan 8.310 nan 0.000 0.469 259 L N 1.052 122.174 121.223 -0.168 0.000 2.610 259 L HA 0.084 4.475 4.340 0.086 0.000 0.232 259 L C 1.877 178.684 176.870 -0.105 0.000 1.149 259 L CA 0.339 55.114 54.840 -0.107 0.000 0.872 259 L CB -0.257 41.772 42.059 -0.051 0.000 0.992 259 L HN 0.103 nan 8.230 nan 0.000 0.447 260 K N 0.432 120.752 120.400 -0.134 0.000 2.360 260 K HA 0.062 4.433 4.320 0.086 0.000 0.201 260 K C 0.604 177.148 176.600 -0.094 0.000 1.046 260 K CA 0.752 56.977 56.287 -0.103 0.000 0.945 260 K CB 0.015 32.449 32.500 -0.110 0.000 0.750 260 K HN 0.293 nan 8.250 nan 0.000 0.464 261 L N 1.375 122.517 121.223 -0.135 0.000 2.346 261 L HA 0.312 4.704 4.340 0.086 0.000 0.274 261 L C -2.415 174.416 176.870 -0.065 0.000 1.007 261 L CA -2.356 52.423 54.840 -0.101 0.000 0.818 261 L CB 1.950 43.897 42.059 -0.186 0.000 1.284 261 L HN -0.222 nan 8.230 nan 0.000 0.424 262 P HA 0.182 nan 4.420 nan 0.000 0.271 262 P C -1.146 176.185 177.300 0.051 0.000 1.220 262 P CA 0.116 63.227 63.100 0.018 0.000 0.768 262 P CB 0.426 32.148 31.700 0.036 0.000 0.848 263 L N 2.498 123.743 121.223 0.037 0.000 2.313 263 L HA 0.663 5.055 4.340 0.086 0.000 0.283 263 L C 0.289 177.207 176.870 0.080 0.000 1.013 263 L CA -0.951 53.938 54.840 0.083 0.000 0.816 263 L CB 1.786 43.870 42.059 0.042 0.000 1.236 263 L HN 0.298 nan 8.230 nan 0.000 0.419 264 A N 4.351 127.237 122.820 0.111 0.000 2.280 264 A HA 0.696 5.068 4.320 0.086 0.000 0.320 264 A C -0.501 177.143 177.584 0.101 0.000 1.366 264 A CA -0.419 51.666 52.037 0.080 0.000 0.938 264 A CB 0.561 19.601 19.000 0.067 0.000 1.157 264 A HN 0.419 nan 8.150 nan 0.000 0.536 265 V N 3.044 123.012 119.914 0.090 0.000 2.628 265 V HA 0.712 4.883 4.120 0.086 0.000 0.306 265 V C -0.265 175.900 176.094 0.120 0.000 1.045 265 V CA -0.537 61.847 62.300 0.140 0.000 0.905 265 V CB 1.550 33.442 31.823 0.116 0.000 0.997 265 V HN 1.030 nan 8.190 nan 0.000 0.436 266 E N 3.961 124.269 120.200 0.181 0.000 2.352 266 E HA 0.555 4.956 4.350 0.086 0.000 0.280 266 E C -1.667 175.059 176.600 0.211 0.000 0.930 266 E CA -0.987 55.497 56.400 0.140 0.000 0.765 266 E CB 1.953 31.709 29.700 0.092 0.000 1.219 266 E HN 0.461 nan 8.360 nan 0.000 0.434 267 L N 2.447 123.765 121.223 0.157 0.000 2.410 267 L HA 0.171 4.562 4.340 0.086 0.000 0.273 267 L C 1.242 178.206 176.870 0.156 0.000 1.152 267 L CA 0.307 55.263 54.840 0.193 0.000 0.855 267 L CB 0.726 42.840 42.059 0.091 0.000 1.129 267 L HN 0.911 nan 8.230 nan 0.000 0.463 268 T N -1.131 113.531 114.554 0.179 0.000 3.040 268 T HA 0.234 4.636 4.350 0.086 0.000 0.250 268 T C 0.533 175.288 174.700 0.093 0.000 1.058 268 T CA -0.072 62.097 62.100 0.115 0.000 0.988 268 T CB 0.434 69.362 68.868 0.099 0.000 0.993 268 T HN 0.612 nan 8.240 nan 0.000 0.519 269 Q N 0.622 120.488 119.800 0.110 0.000 2.648 269 Q HA 0.302 4.693 4.340 0.086 0.000 0.300 269 Q C -1.299 174.751 176.000 0.083 0.000 0.954 269 Q CA -1.114 54.740 55.803 0.085 0.000 0.757 269 Q CB 2.034 30.824 28.738 0.086 0.000 1.482 269 Q HN 0.575 nan 8.270 nan 0.000 0.437 270 E N 0.246 120.482 120.200 0.060 0.000 2.415 270 E HA 0.185 4.587 4.350 0.086 0.000 0.262 270 E C -0.542 176.095 176.600 0.062 0.000 1.038 270 E CA -0.255 56.171 56.400 0.045 0.000 0.921 270 E CB 0.563 30.282 29.700 0.032 0.000 0.950 270 E HN 0.154 nan 8.360 nan 0.000 0.438 271 V N 2.559 122.495 119.914 0.037 0.000 2.686 271 V HA 0.139 4.310 4.120 0.086 0.000 0.295 271 V C 0.282 176.403 176.094 0.045 0.000 1.055 271 V CA -0.241 62.086 62.300 0.046 0.000 1.050 271 V CB 0.808 32.611 31.823 -0.034 0.000 0.984 271 V HN 0.587 nan 8.190 nan 0.000 0.482 272 R N 2.850 123.393 120.500 0.072 0.000 2.338 272 R HA 0.780 5.171 4.340 0.086 0.000 0.317 272 R C -0.462 175.865 176.300 0.045 0.000 0.968 272 R CA -0.043 56.091 56.100 0.056 0.000 0.849 272 R CB 1.650 31.992 30.300 0.070 0.000 1.128 272 R HN 0.935 nan 8.270 nan 0.000 0.448 273 A N 1.698 124.531 122.820 0.022 0.000 2.459 273 A HA 0.767 5.138 4.320 0.086 0.000 0.296 273 A C -1.532 176.053 177.584 0.002 0.000 1.039 273 A CA -0.742 51.298 52.037 0.006 0.000 0.698 273 A CB 1.817 20.794 19.000 -0.039 0.000 1.261 273 A HN 0.501 nan 8.150 nan 0.000 0.405 274 V N 1.263 121.184 119.914 0.012 0.000 3.108 274 V HA 0.606 4.777 4.120 0.086 0.000 0.287 274 V C 0.225 176.337 176.094 0.030 0.000 1.436 274 V CA 0.581 62.890 62.300 0.015 0.000 1.001 274 V CB 1.677 33.516 31.823 0.027 0.000 1.141 274 V HN 2.894 nan 8.190 nan 0.000 0.443 275 A N 5.020 127.854 122.820 0.022 0.000 2.261 275 A HA -0.154 4.217 4.320 0.086 0.000 0.282 275 A C 0.940 178.561 177.584 0.060 0.000 1.403 275 A CA 1.423 53.482 52.037 0.037 0.000 0.753 275 A CB -1.887 17.142 19.000 0.047 0.000 1.125 275 A HN 2.039 nan 8.150 nan 0.000 0.358 276 N N -1.511 117.216 118.700 0.045 0.000 2.753 276 N HA -0.177 4.615 4.740 0.086 0.000 0.251 276 N C -0.111 175.536 175.510 0.228 0.000 1.097 276 N CA 2.037 55.150 53.050 0.105 0.000 0.786 276 N CB -0.879 37.681 38.487 0.121 0.000 1.137 276 N HN 1.015 nan 8.380 nan 0.000 0.566 277 E N -0.591 119.708 120.200 0.165 0.000 2.367 277 E HA 0.806 5.208 4.350 0.086 0.000 0.273 277 E C -0.799 175.868 176.600 0.112 0.000 0.903 277 E CA -0.724 55.771 56.400 0.159 0.000 0.764 277 E CB 2.308 32.075 29.700 0.111 0.000 1.252 277 E HN 0.234 nan 8.360 nan 0.000 0.446 278 A N 1.010 123.877 122.820 0.079 0.000 2.539 278 A HA 0.890 5.262 4.320 0.086 0.000 0.296 278 A C -1.586 175.986 177.584 -0.021 0.000 1.073 278 A CA -0.448 51.642 52.037 0.088 0.000 0.700 278 A CB 1.867 21.005 19.000 0.231 0.000 1.296 278 A HN 0.570 nan 8.150 nan 0.000 0.405 279 A N 0.787 123.651 122.820 0.073 0.000 2.449 279 A HA 0.924 5.295 4.320 0.086 0.000 0.302 279 A C -1.032 176.666 177.584 0.189 0.000 1.048 279 A CA -0.495 51.574 52.037 0.054 0.000 0.708 279 A CB 0.802 19.853 19.000 0.085 0.000 1.274 279 A HN 1.935 nan 8.150 nan 0.000 0.410 280 F N -0.496 119.430 119.950 -0.039 0.000 2.631 280 F HA 0.870 5.437 4.527 0.067 0.000 0.308 280 F C -0.168 175.756 175.800 0.206 0.000 1.097 280 F CA -1.173 56.844 58.000 0.029 0.000 0.952 280 F CB 1.344 40.303 39.000 -0.068 0.000 1.307 280 F HN 0.808 nan 8.300 nan 0.000 0.450 281 A N 2.752 125.785 122.820 0.356 0.000 2.324 281 A HA 0.940 5.311 4.320 0.086 0.000 0.330 281 A C -1.153 176.729 177.584 0.498 0.000 1.165 281 A CA -0.566 51.653 52.037 0.304 0.000 0.813 281 A CB 0.541 19.632 19.000 0.152 0.000 1.197 281 A HN 1.261 nan 8.150 nan 0.000 0.484 282 F N 0.090 120.112 119.950 0.119 0.000 3.052 282 F HA 0.786 5.339 4.527 0.043 0.000 0.323 282 F C -1.074 174.779 175.800 0.087 0.000 1.178 282 F CA -1.345 56.738 58.000 0.137 0.000 0.892 282 F CB 1.128 40.271 39.000 0.239 0.000 1.416 282 F HN 0.622 nan 8.300 nan 0.000 0.488 283 I N 0.099 120.724 120.570 0.092 0.000 2.730 283 I HA 0.848 5.070 4.170 0.086 0.000 0.298 283 I C -1.724 174.452 176.117 0.099 0.000 1.089 283 I CA -1.436 59.835 61.300 -0.048 0.000 1.041 283 I CB 2.187 40.190 38.000 0.004 0.000 1.235 283 I HN 0.501 nan 8.210 nan 0.000 0.423 284 V N 3.289 123.219 119.914 0.026 0.000 2.409 284 V HA 0.444 4.616 4.120 0.086 0.000 0.290 284 V C -0.121 176.024 176.094 0.085 0.000 1.017 284 V CA -0.204 62.181 62.300 0.142 0.000 0.841 284 V CB 1.449 33.386 31.823 0.191 0.000 1.003 284 V HN 0.874 nan 8.190 nan 0.000 0.426 285 S N 5.453 121.206 115.700 0.089 0.000 2.501 285 S HA 0.971 5.492 4.470 0.086 0.000 0.301 285 S C -0.715 173.943 174.600 0.096 0.000 1.096 285 S CA -0.521 57.654 58.200 -0.042 0.000 1.063 285 S CB 1.508 64.689 63.200 -0.030 0.000 1.042 285 S HN 0.754 nan 8.310 nan 0.000 0.494 286 F N -0.770 119.192 119.950 0.020 0.000 2.770 286 F HA 0.590 5.166 4.527 0.082 0.000 0.313 286 F C -1.135 174.697 175.800 0.054 0.000 1.154 286 F CA -1.165 56.850 58.000 0.025 0.000 0.923 286 F CB 1.020 40.023 39.000 0.004 0.000 1.301 286 F HN 0.490 nan 8.300 nan 0.000 0.449 287 E N 1.334 121.726 120.200 0.320 0.000 2.134 287 E HA 0.471 4.873 4.350 0.086 0.000 0.278 287 E C -2.229 174.630 176.600 0.432 0.000 0.959 287 E CA -0.694 55.848 56.400 0.238 0.000 0.783 287 E CB 1.448 31.232 29.700 0.139 0.000 1.095 287 E HN 0.656 nan 8.360 nan 0.000 0.399 288 Y N 3.104 123.540 120.300 0.226 0.000 2.470 288 Y HA 0.150 4.752 4.550 0.086 0.000 0.341 288 Y C -0.528 175.443 175.900 0.119 0.000 1.021 288 Y CA -0.827 57.404 58.100 0.219 0.000 1.025 288 Y CB 1.488 40.187 38.460 0.399 0.000 1.266 288 Y HN 0.756 nan 8.280 nan 0.000 0.448 289 Q N 4.057 123.572 119.800 -0.475 0.000 2.435 289 Q HA -0.238 4.153 4.340 0.086 0.000 0.286 289 Q C 0.916 176.811 176.000 -0.176 0.000 1.229 289 Q CA 1.367 56.900 55.803 -0.451 0.000 0.884 289 Q CB -1.538 26.794 28.738 -0.676 0.000 1.245 289 Q HN 1.484 nan 8.270 nan 0.000 0.488 290 G N -0.216 108.540 108.800 -0.074 0.000 2.160 290 G HA2 -0.333 3.678 3.960 0.086 0.000 0.251 290 G HA3 -0.333 3.678 3.960 0.086 0.000 0.251 290 G C -0.169 174.721 174.900 -0.017 0.000 1.008 290 G CA 0.481 45.562 45.100 -0.031 0.000 0.724 290 G HN 0.337 nan 8.290 nan 0.000 0.514 291 R N -0.808 119.692 120.500 -0.001 0.000 2.533 291 R HA 0.457 4.848 4.340 0.086 0.000 0.288 291 R C -0.455 175.848 176.300 0.006 0.000 1.039 291 R CA -1.165 54.936 56.100 0.001 0.000 0.909 291 R CB 1.436 31.733 30.300 -0.005 0.000 1.195 291 R HN 0.056 nan 8.270 nan 0.000 0.438 292 K N 1.674 122.063 120.400 -0.018 0.000 2.412 292 K HA 0.125 4.497 4.320 0.086 0.000 0.284 292 K C -0.854 175.671 176.600 -0.125 0.000 1.046 292 K CA 0.629 56.883 56.287 -0.056 0.000 0.999 292 K CB 0.723 33.198 32.500 -0.041 0.000 0.941 292 K HN 0.492 nan 8.250 nan 0.000 0.474 293 T N 3.342 117.718 114.554 -0.295 0.000 2.863 293 T HA 0.515 4.917 4.350 0.086 0.000 0.285 293 T C -1.158 173.229 174.700 -0.522 0.000 1.009 293 T CA -0.744 61.094 62.100 -0.437 0.000 0.989 293 T CB 1.436 69.911 68.868 -0.654 0.000 1.004 293 T HN 0.243 nan 8.240 nan 0.000 0.455 294 V N 3.474 123.225 119.914 -0.272 0.000 2.443 294 V HA 0.459 4.631 4.120 0.086 0.000 0.293 294 V C -0.422 175.615 176.094 -0.095 0.000 1.021 294 V CA -0.751 61.451 62.300 -0.163 0.000 0.848 294 V CB 1.755 33.554 31.823 -0.040 0.000 0.998 294 V HN 0.739 nan 8.190 nan 0.000 0.424 295 V N 3.606 123.437 119.914 -0.139 0.000 2.435 295 V HA 0.798 4.970 4.120 0.086 0.000 0.290 295 V C 0.420 176.386 176.094 -0.213 0.000 1.030 295 V CA -0.481 61.714 62.300 -0.175 0.000 0.881 295 V CB 1.776 33.460 31.823 -0.232 0.000 0.983 295 V HN 0.953 nan 8.190 nan 0.000 0.445 296 A N 7.040 129.749 122.820 -0.185 0.000 2.536 296 A HA 0.859 5.230 4.320 0.086 0.000 0.329 296 A C -2.720 174.705 177.584 -0.265 0.000 1.321 296 A CA -1.355 50.551 52.037 -0.219 0.000 0.804 296 A CB 0.531 19.518 19.000 -0.021 0.000 1.126 296 A HN 0.638 nan 8.150 nan 0.000 0.480 297 P HA 0.720 nan 4.420 nan 0.000 0.292 297 P C -0.702 176.434 177.300 -0.273 0.000 1.304 297 P CA -0.785 62.134 63.100 -0.302 0.000 0.848 297 P CB 1.255 32.780 31.700 -0.291 0.000 1.260 298 I N 0.483 121.039 120.570 -0.023 0.000 2.447 298 I HA 0.320 4.541 4.170 0.086 0.000 0.287 298 I C -0.698 175.421 176.117 0.004 0.000 1.023 298 I CA -0.503 60.803 61.300 0.009 0.000 1.083 298 I CB 1.703 39.713 38.000 0.016 0.000 1.245 298 I HN 0.105 nan 8.210 nan 0.000 0.434 299 D N 4.081 124.337 120.400 -0.240 0.000 2.217 299 D HA 0.369 5.060 4.640 0.086 0.000 0.248 299 D C -0.693 175.351 176.300 -0.426 0.000 1.008 299 D CA 0.036 53.789 54.000 -0.412 0.000 0.914 299 D CB 1.325 41.540 40.800 -0.975 0.000 1.182 299 D HN 0.376 nan 8.370 nan 0.000 0.451 300 H N 2.111 121.057 119.070 -0.206 0.000 2.689 300 H HA 0.330 4.931 4.556 0.075 0.000 0.346 300 H C -1.465 173.976 175.328 0.188 0.000 1.037 300 H CA -0.426 55.594 56.048 -0.046 0.000 1.234 300 H CB 0.509 30.283 29.762 0.019 0.000 1.572 300 H HN 0.136 nan 8.280 nan 0.000 0.524 301 F N 3.236 122.944 119.950 -0.403 0.000 2.508 301 F HA 0.472 5.071 4.527 0.119 0.000 0.325 301 F C 0.485 176.027 175.800 -0.430 0.000 1.090 301 F CA -0.923 56.851 58.000 -0.376 0.000 0.945 301 F CB 1.646 40.367 39.000 -0.466 0.000 1.156 301 F HN 0.471 nan 8.300 nan 0.000 0.463 302 R N 2.480 122.905 120.500 -0.125 0.000 2.494 302 R HA 0.656 5.047 4.340 0.086 0.000 0.305 302 R C -1.877 174.315 176.300 -0.181 0.000 0.959 302 R CA -0.373 55.727 56.100 0.001 0.000 0.864 302 R CB 1.080 31.451 30.300 0.117 0.000 1.159 302 R HN 0.413 nan 8.270 nan 0.000 0.446 303 F N 2.443 122.387 119.950 -0.009 0.000 2.492 303 F HA 0.368 4.941 4.527 0.076 0.000 0.327 303 F C 0.783 176.582 175.800 -0.002 0.000 1.079 303 F CA -0.628 57.356 58.000 -0.026 0.000 0.967 303 F CB 1.586 40.585 39.000 -0.000 0.000 1.169 303 F HN 0.608 nan 8.300 nan 0.000 0.472 304 N N -0.178 118.625 118.700 0.172 0.000 2.566 304 N HA 0.392 5.183 4.740 0.086 0.000 0.299 304 N C 1.086 176.658 175.510 0.103 0.000 1.277 304 N CA -0.462 52.650 53.050 0.104 0.000 0.965 304 N CB 0.926 39.447 38.487 0.056 0.000 1.142 304 N HN 0.665 nan 8.380 nan 0.000 0.596 305 G N -0.830 108.004 108.800 0.057 0.000 2.450 305 G HA2 -0.208 3.804 3.960 0.086 0.000 0.220 305 G HA3 -0.208 3.804 3.960 0.086 0.000 0.220 305 G C 1.128 176.037 174.900 0.015 0.000 1.130 305 G CA 0.797 45.916 45.100 0.031 0.000 0.760 305 G HN 0.714 nan 8.290 nan 0.000 0.557 306 A N -0.170 122.666 122.820 0.027 0.000 2.302 306 A HA 0.489 4.861 4.320 0.086 0.000 0.219 306 A C 1.959 179.559 177.584 0.026 0.000 1.243 306 A CA 1.103 53.145 52.037 0.008 0.000 0.856 306 A CB -0.624 18.385 19.000 0.015 0.000 0.893 306 A HN 1.535 nan 8.150 nan 0.000 0.491 307 G N -0.522 108.330 108.800 0.087 0.000 2.155 307 G HA2 -0.248 3.763 3.960 0.086 0.000 0.257 307 G HA3 -0.248 3.763 3.960 0.086 0.000 0.257 307 G C 0.177 175.341 174.900 0.441 0.000 0.983 307 G CA 0.579 45.836 45.100 0.262 0.000 0.676 307 G HN 0.426 nan 8.290 nan 0.000 0.528 308 K N 0.104 120.632 120.400 0.214 0.000 2.098 308 K HA 0.566 4.937 4.320 0.086 0.000 0.261 308 K C 0.556 177.072 176.600 -0.141 0.000 0.987 308 K CA -0.734 55.581 56.287 0.047 0.000 0.916 308 K CB 1.953 34.455 32.500 0.003 0.000 1.039 308 K HN 0.066 nan 8.250 nan 0.000 0.455 309 V N 3.166 122.763 119.914 -0.528 0.000 2.470 309 V HA -0.009 4.162 4.120 0.086 0.000 0.276 309 V C 1.423 177.257 176.094 -0.433 0.000 1.040 309 V CA -0.119 61.630 62.300 -0.917 0.000 1.008 309 V CB 0.762 31.602 31.823 -1.638 0.000 0.990 309 V HN 0.651 nan 8.190 nan 0.000 0.477 310 V N 1.603 121.352 119.914 -0.276 0.000 3.644 310 V HA 0.390 4.561 4.120 0.086 0.000 0.267 310 V C 0.660 176.730 176.094 -0.040 0.000 1.277 310 V CA 0.505 62.755 62.300 -0.084 0.000 1.096 310 V CB 0.620 32.425 31.823 -0.031 0.000 0.828 310 V HN 0.685 nan 8.190 nan 0.000 0.446 311 S N 1.004 116.651 115.700 -0.089 0.000 2.562 311 S HA 0.747 5.268 4.470 0.086 0.000 0.274 311 S C -0.965 173.654 174.600 0.031 0.000 1.160 311 S CA -0.606 57.598 58.200 0.007 0.000 0.933 311 S CB 1.578 64.805 63.200 0.046 0.000 1.100 311 S HN 0.697 nan 8.310 nan 0.000 0.468 312 M N 4.347 124.016 119.600 0.116 0.000 2.446 312 M HA 0.727 5.259 4.480 0.086 0.000 0.294 312 M C -1.651 174.775 176.300 0.209 0.000 1.158 312 M CA -0.485 54.964 55.300 0.248 0.000 0.899 312 M CB 2.059 34.837 32.600 0.296 0.000 1.687 312 M HN 0.538 nan 8.290 nan 0.000 0.455 313 R N 2.565 123.211 120.500 0.243 0.000 2.575 313 R HA 0.788 5.179 4.340 0.086 0.000 0.293 313 R C -1.381 175.027 176.300 0.179 0.000 0.983 313 R CA -0.813 55.376 56.100 0.149 0.000 0.887 313 R CB 2.452 32.803 30.300 0.086 0.000 1.184 313 R HN 0.879 nan 8.270 nan 0.000 0.445 314 A N 4.158 127.098 122.820 0.199 0.000 2.273 314 A HA 0.363 4.735 4.320 0.086 0.000 0.320 314 A C -0.613 177.140 177.584 0.281 0.000 1.358 314 A CA -0.547 51.677 52.037 0.311 0.000 0.910 314 A CB 0.408 19.698 19.000 0.484 0.000 1.159 314 A HN 0.713 nan 8.150 nan 0.000 0.526 315 L N 4.813 126.162 121.223 0.209 0.000 2.259 315 L HA 0.732 5.123 4.340 0.086 0.000 0.288 315 L C -1.253 175.739 176.870 0.204 0.000 1.051 315 L CA -0.488 54.416 54.840 0.106 0.000 0.824 315 L CB 0.010 42.096 42.059 0.045 0.000 1.206 315 L HN 0.736 nan 8.230 nan 0.000 0.429 316 F N 2.535 122.476 119.950 -0.014 0.000 2.665 316 F HA 0.847 5.419 4.527 0.075 0.000 0.308 316 F C -0.365 175.419 175.800 -0.027 0.000 1.112 316 F CA -0.722 57.257 58.000 -0.035 0.000 0.972 316 F CB 0.724 39.694 39.000 -0.051 0.000 1.295 316 F HN 0.333 nan 8.300 nan 0.000 0.440 317 G N 0.950 109.755 108.800 0.009 0.000 3.013 317 G HA2 0.437 4.448 3.960 0.086 0.000 0.278 317 G HA3 0.437 4.448 3.960 0.086 0.000 0.278 317 G C -0.198 174.716 174.900 0.023 0.000 1.353 317 G CA -0.726 44.330 45.100 -0.073 0.000 1.043 317 G HN 0.634 nan 8.290 nan 0.000 0.523 318 E N -0.369 119.826 120.200 -0.009 0.000 2.209 318 E HA -0.132 4.269 4.350 0.086 0.000 0.196 318 E C 1.919 178.499 176.600 -0.033 0.000 0.993 318 E CA 0.848 57.251 56.400 0.005 0.000 0.819 318 E CB 0.088 29.788 29.700 0.001 0.000 0.745 318 E HN 0.550 nan 8.360 nan 0.000 0.477 319 K N 0.540 120.923 120.400 -0.029 0.000 2.525 319 K HA -0.008 4.364 4.320 0.086 0.000 0.192 319 K C 0.654 177.186 176.600 -0.113 0.000 1.029 319 K CA 0.388 56.654 56.287 -0.036 0.000 1.029 319 K CB 0.039 32.547 32.500 0.013 0.000 0.814 319 K HN 0.047 nan 8.250 nan 0.000 0.503 320 N N -0.350 118.262 118.700 -0.145 0.000 2.205 320 N HA 0.168 4.959 4.740 0.086 0.000 0.201 320 N C -0.682 174.542 175.510 -0.476 0.000 1.128 320 N CA -0.102 52.819 53.050 -0.215 0.000 0.867 320 N CB 0.840 39.344 38.487 0.030 0.000 0.996 320 N HN 0.006 nan 8.380 nan 0.000 0.503 321 I N 1.543 121.854 120.570 -0.432 0.000 2.306 321 I HA 0.152 4.373 4.170 0.086 0.000 0.288 321 I C -0.714 175.144 176.117 -0.432 0.000 1.036 321 I CA -0.525 60.593 61.300 -0.303 0.000 1.221 321 I CB 0.451 38.429 38.000 -0.038 0.000 1.385 321 I HN 0.092 nan 8.210 nan 0.000 0.472 322 H N 5.322 124.371 119.070 -0.035 0.000 2.673 322 H HA 0.575 5.177 4.556 0.078 0.000 0.293 322 H C -0.027 175.260 175.328 -0.067 0.000 1.065 322 H CA -0.490 55.532 56.048 -0.043 0.000 1.236 322 H CB 1.057 30.788 29.762 -0.050 0.000 1.389 322 H HN 0.673 nan 8.280 nan 0.000 0.481 323 A N 2.312 125.156 122.820 0.039 0.000 2.301 323 A HA 0.519 4.890 4.320 0.086 0.000 0.312 323 A C 1.303 178.894 177.584 0.012 0.000 1.182 323 A CA -0.323 51.717 52.037 0.005 0.000 0.826 323 A CB 0.448 19.459 19.000 0.018 0.000 1.134 323 A HN 0.883 nan 8.150 nan 0.000 0.501 324 G N 1.255 110.050 108.800 -0.009 0.000 3.591 324 G HA2 0.586 4.597 3.960 0.086 0.000 0.282 324 G HA3 0.586 4.597 3.960 0.086 0.000 0.282 324 G C 0.722 175.619 174.900 -0.006 0.000 1.238 324 G CA 0.939 46.035 45.100 -0.007 0.000 0.993 324 G HN 2.242 nan 8.290 nan 0.000 0.542 325 A N 0.000 122.818 122.820 -0.003 0.000 2.254 325 A HA 0.000 4.371 4.320 0.086 0.000 0.244 325 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 325 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486