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 2ric_1_A DATA FIRST_RESID 201 DATA SEQUENCE GSDVASLRQQ VEALQGQVQH LQAAFSQYKK VELFPNGQSV GEKIFKTAGF DATA SEQUENCE VKPFTEAQLL cTQAGGQLAS PRSAAENAAL QQLVVAKNEA AFLSMTDSKT DATA SEQUENCE EGKFTYPTGE SLVYSNWAPG EPNDDGGSED cVEIFTNGKW NDRAcGEKRL DATA SEQUENCE VVcEF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 201 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 201 G C 0.000 174.898 174.900 -0.003 0.000 0.946 201 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 202 S N 0.824 116.522 115.700 -0.003 0.000 2.436 202 S HA 0.031 4.503 4.470 0.003 0.000 0.228 202 S C 1.488 176.086 174.600 -0.004 0.000 1.014 202 S CA 1.835 60.033 58.200 -0.003 0.000 0.950 202 S CB -0.208 62.990 63.200 -0.003 0.000 0.784 202 S HN 0.350 nan 8.310 nan 0.000 0.504 203 D N 2.011 122.408 120.400 -0.004 0.000 2.084 203 D HA -0.064 4.578 4.640 0.003 0.000 0.194 203 D C 2.194 178.491 176.300 -0.005 0.000 0.990 203 D CA 1.377 55.374 54.000 -0.005 0.000 0.826 203 D CB -0.517 40.280 40.800 -0.004 0.000 0.971 203 D HN 0.321 nan 8.370 nan 0.000 0.453 204 V N 1.897 121.808 119.914 -0.005 0.000 2.392 204 V HA -0.268 3.854 4.120 0.003 0.000 0.249 204 V C 2.605 178.695 176.094 -0.006 0.000 1.059 204 V CA 1.863 64.159 62.300 -0.005 0.000 1.051 204 V CB -0.822 30.998 31.823 -0.005 0.000 0.658 204 V HN 0.183 nan 8.190 nan 0.000 0.455 205 A N 0.739 123.556 122.820 -0.005 0.000 1.898 205 A HA -0.199 4.123 4.320 0.003 0.000 0.216 205 A C 2.564 180.145 177.584 -0.006 0.000 1.181 205 A CA 2.250 54.284 52.037 -0.005 0.000 0.620 205 A CB -0.771 18.227 19.000 -0.004 0.000 0.819 205 A HN 0.689 nan 8.150 nan 0.000 0.442 206 S N -0.477 115.220 115.700 -0.006 0.000 2.383 206 S HA -0.109 4.363 4.470 0.003 0.000 0.227 206 S C 1.833 176.429 174.600 -0.007 0.000 1.026 206 S CA 1.383 59.580 58.200 -0.006 0.000 0.981 206 S CB -0.552 62.645 63.200 -0.005 0.000 0.818 206 S HN 0.368 nan 8.310 nan 0.000 0.472 207 L N 1.933 123.151 121.223 -0.008 0.000 2.141 207 L HA 0.166 4.508 4.340 0.003 0.000 0.209 207 L C 2.599 179.463 176.870 -0.010 0.000 1.094 207 L CA 1.637 56.471 54.840 -0.009 0.000 0.763 207 L CB -0.902 41.151 42.059 -0.008 0.000 0.908 207 L HN 0.327 nan 8.230 nan 0.000 0.437 208 R N -0.492 120.003 120.500 -0.009 0.000 2.082 208 R HA -0.170 4.171 4.340 0.003 0.000 0.234 208 R C 2.136 178.429 176.300 -0.012 0.000 1.136 208 R CA 1.820 57.914 56.100 -0.010 0.000 0.935 208 R CB -0.653 29.642 30.300 -0.008 0.000 0.842 208 R HN 0.391 nan 8.270 nan 0.000 0.430 209 Q N 0.293 120.086 119.800 -0.010 0.000 2.291 209 Q HA -0.184 4.158 4.340 0.003 0.000 0.206 209 Q C 1.937 177.929 176.000 -0.013 0.000 0.976 209 Q CA 1.576 57.372 55.803 -0.011 0.000 0.875 209 Q CB -0.189 28.544 28.738 -0.008 0.000 0.927 209 Q HN 0.629 nan 8.270 nan 0.000 0.450 210 Q N 0.002 119.794 119.800 -0.013 0.000 2.083 210 Q HA -0.076 4.266 4.340 0.003 0.000 0.198 210 Q C 2.016 178.005 176.000 -0.019 0.000 0.969 210 Q CA 0.913 56.707 55.803 -0.014 0.000 0.838 210 Q CB 0.359 29.090 28.738 -0.012 0.000 0.900 210 Q HN 0.178 nan 8.270 nan 0.000 0.436 211 V N 1.363 121.266 119.914 -0.019 0.000 2.358 211 V HA -0.212 3.910 4.120 0.003 0.000 0.246 211 V C 2.207 178.284 176.094 -0.028 0.000 1.047 211 V CA 1.743 64.030 62.300 -0.022 0.000 1.035 211 V CB -0.514 31.297 31.823 -0.019 0.000 0.658 211 V HN 0.356 nan 8.190 nan 0.000 0.452 212 E N 0.540 120.724 120.200 -0.025 0.000 2.085 212 E HA -0.229 4.123 4.350 0.003 0.000 0.194 212 E C 2.357 178.932 176.600 -0.042 0.000 0.994 212 E CA 1.663 58.045 56.400 -0.030 0.000 0.801 212 E CB -0.504 29.183 29.700 -0.023 0.000 0.743 212 E HN 0.581 nan 8.360 nan 0.000 0.453 213 A N 1.139 123.938 122.820 -0.035 0.000 1.873 213 A HA -0.141 4.181 4.320 0.003 0.000 0.215 213 A C 2.247 179.799 177.584 -0.053 0.000 1.186 213 A CA 1.184 53.197 52.037 -0.039 0.000 0.616 213 A CB -0.582 18.403 19.000 -0.024 0.000 0.823 213 A HN 0.233 nan 8.150 nan 0.000 0.442 214 L N -0.161 121.036 121.223 -0.043 0.000 2.083 214 L HA -0.158 4.184 4.340 0.003 0.000 0.209 214 L C 2.473 179.306 176.870 -0.062 0.000 1.083 214 L CA 2.532 57.344 54.840 -0.045 0.000 0.752 214 L CB -0.656 41.382 42.059 -0.034 0.000 0.899 214 L HN 0.611 nan 8.230 nan 0.000 0.433 215 Q N -1.137 118.625 119.800 -0.064 0.000 2.167 215 Q HA -0.105 4.237 4.340 0.003 0.000 0.202 215 Q C 2.033 177.960 176.000 -0.123 0.000 0.970 215 Q CA 1.408 57.168 55.803 -0.073 0.000 0.855 215 Q CB -0.344 28.361 28.738 -0.056 0.000 0.911 215 Q HN 0.578 nan 8.270 nan 0.000 0.438 216 G N 0.262 108.965 108.800 -0.162 0.000 2.402 216 G HA2 -0.261 3.701 3.960 0.003 0.000 0.216 216 G HA3 -0.261 3.701 3.960 0.003 0.000 0.216 216 G C 1.234 175.849 174.900 -0.474 0.000 1.162 216 G CA 0.630 45.535 45.100 -0.324 0.000 0.777 216 G HN 0.377 nan 8.290 nan 0.000 0.539 217 Q N -0.178 119.486 119.800 -0.227 0.000 2.119 217 Q HA -0.023 4.319 4.340 0.003 0.000 0.201 217 Q C 2.842 178.809 176.000 -0.056 0.000 0.972 217 Q CA 1.095 56.835 55.803 -0.106 0.000 0.847 217 Q CB -0.185 28.533 28.738 -0.033 0.000 0.903 217 Q HN 0.398 nan 8.270 nan 0.000 0.433 218 V N 1.246 121.118 119.914 -0.069 0.000 2.358 218 V HA -0.257 3.864 4.120 0.003 0.000 0.246 218 V C 2.095 178.181 176.094 -0.013 0.000 1.047 218 V CA 1.750 64.028 62.300 -0.036 0.000 1.035 218 V CB -0.457 31.341 31.823 -0.042 0.000 0.658 218 V HN 0.370 nan 8.190 nan 0.000 0.452 219 Q N -1.109 118.661 119.800 -0.050 0.000 2.224 219 Q HA -0.168 4.174 4.340 0.003 0.000 0.203 219 Q C 2.088 178.152 176.000 0.107 0.000 0.970 219 Q CA 1.448 57.252 55.803 0.002 0.000 0.865 219 Q CB -0.160 28.556 28.738 -0.035 0.000 0.922 219 Q HN 0.773 nan 8.270 nan 0.000 0.445 220 H N -0.372 118.714 119.070 0.026 0.000 2.395 220 H HA -0.086 4.472 4.556 0.003 0.000 0.299 220 H C 2.036 177.393 175.328 0.048 0.000 1.070 220 H CA 0.584 56.652 56.048 0.033 0.000 1.356 220 H CB 0.298 30.074 29.762 0.024 0.000 1.401 220 H HN 0.105 nan 8.280 nan 0.000 0.524 221 L N 1.174 122.495 121.223 0.164 0.000 2.093 221 L HA -0.166 4.176 4.340 0.003 0.000 0.208 221 L C 2.368 179.325 176.870 0.145 0.000 1.085 221 L CA 1.543 56.450 54.840 0.112 0.000 0.755 221 L CB -0.515 41.572 42.059 0.045 0.000 0.904 221 L HN 0.206 nan 8.230 nan 0.000 0.435 222 Q N -0.933 118.943 119.800 0.128 0.000 2.084 222 Q HA -0.198 4.144 4.340 0.003 0.000 0.202 222 Q C 2.139 178.258 176.000 0.198 0.000 0.978 222 Q CA 1.762 57.663 55.803 0.163 0.000 0.844 222 Q CB -0.163 28.637 28.738 0.103 0.000 0.898 222 Q HN 0.673 nan 8.270 nan 0.000 0.426 223 A N 0.417 123.332 122.820 0.159 0.000 1.898 223 A HA -0.079 4.242 4.320 0.003 0.000 0.216 223 A C 2.223 179.891 177.584 0.141 0.000 1.181 223 A CA 1.525 53.640 52.037 0.130 0.000 0.620 223 A CB -0.877 18.192 19.000 0.115 0.000 0.819 223 A HN 0.515 nan 8.150 nan 0.000 0.442 224 A N -1.157 121.766 122.820 0.171 0.000 1.898 224 A HA -0.017 4.305 4.320 0.003 0.000 0.216 224 A C 2.041 179.799 177.584 0.290 0.000 1.181 224 A CA 1.593 53.758 52.037 0.214 0.000 0.620 224 A CB -0.719 18.383 19.000 0.169 0.000 0.819 224 A HN 0.668 nan 8.150 nan 0.000 0.442 225 F N 0.953 120.967 119.950 0.107 0.000 2.134 225 F HA -0.136 4.393 4.527 0.004 0.000 0.299 225 F C 2.671 178.540 175.800 0.115 0.000 1.097 225 F CA 1.695 59.754 58.000 0.098 0.000 1.264 225 F CB -0.597 38.429 39.000 0.044 0.000 1.001 225 F HN 0.230 nan 8.300 nan 0.000 0.479 226 S N -0.386 115.314 115.700 -0.000 0.000 2.383 226 S HA -0.299 4.173 4.470 0.003 0.000 0.229 226 S C 2.178 176.702 174.600 -0.127 0.000 1.030 226 S CA 1.698 59.827 58.200 -0.117 0.000 1.002 226 S CB -0.614 62.594 63.200 0.014 0.000 0.829 226 S HN 0.721 nan 8.310 nan 0.000 0.467 227 Q N -1.149 118.629 119.800 -0.036 0.000 2.046 227 Q HA -0.136 4.206 4.340 0.003 0.000 0.200 227 Q C 1.733 177.645 176.000 -0.146 0.000 0.975 227 Q CA 1.663 57.420 55.803 -0.076 0.000 0.836 227 Q CB -0.326 28.385 28.738 -0.046 0.000 0.896 227 Q HN 0.722 nan 8.270 nan 0.000 0.428 228 Y N 0.872 121.094 120.300 -0.130 0.000 2.333 228 Y HA -0.120 4.432 4.550 0.004 0.000 0.290 228 Y C 2.286 178.071 175.900 -0.191 0.000 1.144 228 Y CA 1.094 59.121 58.100 -0.121 0.000 1.228 228 Y CB 0.113 38.535 38.460 -0.065 0.000 0.985 228 Y HN 0.050 nan 8.280 nan 0.000 0.542 229 K N 0.373 120.630 120.400 -0.237 0.000 2.057 229 K HA -0.176 4.145 4.320 0.003 0.000 0.207 229 K C 1.930 178.445 176.600 -0.141 0.000 1.049 229 K CA 1.303 57.415 56.287 -0.291 0.000 0.931 229 K CB -0.119 32.085 32.500 -0.494 0.000 0.714 229 K HN 0.336 nan 8.250 nan 0.000 0.440 230 K N 0.481 120.804 120.400 -0.128 0.000 2.057 230 K HA -0.092 4.230 4.320 0.003 0.000 0.207 230 K C 2.117 178.694 176.600 -0.038 0.000 1.049 230 K CA 1.043 57.285 56.287 -0.075 0.000 0.931 230 K CB -0.117 32.329 32.500 -0.091 0.000 0.714 230 K HN -0.069 nan 8.250 nan 0.000 0.440 231 V N 1.668 121.533 119.914 -0.081 0.000 2.295 231 V HA -0.260 3.862 4.120 0.003 0.000 0.246 231 V C 2.383 178.499 176.094 0.037 0.000 1.049 231 V CA 2.157 64.431 62.300 -0.045 0.000 1.024 231 V CB -0.484 31.233 31.823 -0.178 0.000 0.648 231 V HN 0.381 nan 8.190 nan 0.000 0.447 232 E N 0.829 121.036 120.200 0.012 0.000 2.058 232 E HA -0.228 4.124 4.350 0.003 0.000 0.194 232 E C 1.942 178.562 176.600 0.034 0.000 0.997 232 E CA 1.771 58.186 56.400 0.025 0.000 0.801 232 E CB -0.521 29.183 29.700 0.006 0.000 0.746 232 E HN 0.586 nan 8.360 nan 0.000 0.450 233 L N -0.442 120.807 121.223 0.042 0.000 2.275 233 L HA 0.018 4.360 4.340 0.003 0.000 0.215 233 L C 0.778 177.708 176.870 0.101 0.000 1.119 233 L CA -0.103 54.774 54.840 0.061 0.000 0.790 233 L CB -0.282 41.812 42.059 0.057 0.000 0.919 233 L HN 0.119 nan 8.230 nan 0.000 0.443 234 F N 3.324 123.261 119.950 -0.023 0.000 2.424 234 F HA 0.300 4.828 4.527 0.002 0.000 0.356 234 F C -1.639 174.153 175.800 -0.014 0.000 1.110 234 F CA -2.409 55.579 58.000 -0.019 0.000 1.161 234 F CB 0.810 39.790 39.000 -0.032 0.000 1.115 234 F HN -0.170 nan 8.300 nan 0.000 0.507 235 P HA 0.179 nan 4.420 nan 0.000 0.290 235 P C -0.521 176.644 177.300 -0.227 0.000 1.447 235 P CA 0.151 62.887 63.100 -0.607 0.000 1.127 235 P CB 0.470 31.575 31.700 -0.992 0.000 1.555 236 N N 0.390 119.002 118.700 -0.147 0.000 2.270 236 N HA 0.156 4.898 4.740 0.003 0.000 0.198 236 N C 0.848 176.357 175.510 -0.001 0.000 1.117 236 N CA 0.356 53.363 53.050 -0.072 0.000 0.845 236 N CB 1.123 39.567 38.487 -0.072 0.000 0.980 236 N HN 0.199 nan 8.380 nan 0.000 0.486 237 G N -0.235 108.581 108.800 0.027 0.000 2.605 237 G HA2 0.575 4.537 3.960 0.003 0.000 0.296 237 G HA3 0.575 4.537 3.960 0.003 0.000 0.296 237 G C -1.138 173.822 174.900 0.101 0.000 1.304 237 G CA -0.230 44.919 45.100 0.082 0.000 0.941 237 G HN -0.158 nan 8.290 nan 0.000 0.475 238 Q N -0.035 119.853 119.800 0.148 0.000 2.271 238 Q HA 0.458 4.800 4.340 0.003 0.000 0.268 238 Q C -1.050 175.032 176.000 0.136 0.000 1.021 238 Q CA -0.573 55.321 55.803 0.152 0.000 0.802 238 Q CB 2.045 30.901 28.738 0.196 0.000 1.282 238 Q HN 0.530 nan 8.270 nan 0.000 0.431 239 S N 1.277 117.023 115.700 0.077 0.000 2.462 239 S HA 0.698 5.170 4.470 0.003 0.000 0.294 239 S C -1.009 173.606 174.600 0.026 0.000 1.144 239 S CA -0.497 57.719 58.200 0.027 0.000 1.088 239 S CB 0.959 64.167 63.200 0.014 0.000 1.009 239 S HN 0.392 nan 8.310 nan 0.000 0.484 240 V N 6.242 126.144 119.914 -0.019 0.000 2.532 240 V HA 0.675 4.797 4.120 0.003 0.000 0.294 240 V C 0.495 176.561 176.094 -0.046 0.000 1.036 240 V CA 0.791 63.086 62.300 -0.007 0.000 0.876 240 V CB 0.362 32.211 31.823 0.044 0.000 1.012 240 V HN 1.422 nan 8.190 nan 0.000 0.432 241 G N 6.149 114.934 108.800 -0.026 0.000 2.556 241 G HA2 -0.272 3.689 3.960 0.003 0.000 0.283 241 G HA3 -0.272 3.689 3.960 0.003 0.000 0.283 241 G C 0.358 175.236 174.900 -0.036 0.000 1.177 241 G CA 0.727 45.809 45.100 -0.031 0.000 0.978 241 G HN 0.910 nan 8.290 nan 0.000 0.554 242 E N 0.799 120.971 120.200 -0.047 0.000 2.463 242 E HA 0.192 4.544 4.350 0.003 0.000 0.193 242 E C 0.921 177.481 176.600 -0.066 0.000 1.041 242 E CA 0.170 56.547 56.400 -0.038 0.000 0.879 242 E CB 0.462 30.145 29.700 -0.028 0.000 0.997 242 E HN 0.455 nan 8.360 nan 0.000 0.478 243 K N 1.548 121.874 120.400 -0.124 0.000 2.123 243 K HA 0.434 4.756 4.320 0.003 0.000 0.259 243 K C -0.909 175.544 176.600 -0.246 0.000 0.960 243 K CA -0.405 55.749 56.287 -0.223 0.000 0.872 243 K CB 0.961 33.240 32.500 -0.368 0.000 1.079 243 K HN -0.089 nan 8.250 nan 0.000 0.440 244 I N 4.124 124.556 120.570 -0.230 0.000 2.447 244 I HA 0.285 4.457 4.170 0.003 0.000 0.287 244 I C -1.107 174.941 176.117 -0.115 0.000 1.023 244 I CA -0.855 60.381 61.300 -0.107 0.000 1.083 244 I CB 1.225 39.265 38.000 0.067 0.000 1.245 244 I HN 0.489 nan 8.210 nan 0.000 0.434 245 F N 5.268 125.262 119.950 0.073 0.000 2.404 245 F HA 0.568 5.096 4.527 0.002 0.000 0.339 245 F C 0.257 176.107 175.800 0.083 0.000 1.105 245 F CA -0.624 57.401 58.000 0.043 0.000 1.087 245 F CB 1.408 40.413 39.000 0.007 0.000 1.143 245 F HN 0.272 nan 8.300 nan 0.000 0.491 246 K N 1.255 121.836 120.400 0.302 0.000 2.535 246 K HA 0.353 4.675 4.320 0.003 0.000 0.251 246 K C -1.014 175.654 176.600 0.113 0.000 0.942 246 K CA -0.490 55.921 56.287 0.206 0.000 0.798 246 K CB 1.937 34.593 32.500 0.259 0.000 1.267 246 K HN 0.684 nan 8.250 nan 0.000 0.434 247 T N 1.746 116.314 114.554 0.023 0.000 2.909 247 T HA 0.451 4.803 4.350 0.003 0.000 0.286 247 T C 0.936 175.554 174.700 -0.136 0.000 1.002 247 T CA 0.046 62.105 62.100 -0.067 0.000 1.074 247 T CB 1.305 70.120 68.868 -0.089 0.000 0.984 247 T HN 0.649 nan 8.240 nan 0.000 0.495 248 A N 2.429 125.070 122.820 -0.297 0.000 2.123 248 A HA 0.442 4.764 4.320 0.003 0.000 0.214 248 A C 1.882 179.137 177.584 -0.548 0.000 1.152 248 A CA 1.010 52.734 52.037 -0.522 0.000 0.728 248 A CB -0.888 17.484 19.000 -1.046 0.000 0.814 248 A HN 1.842 nan 8.150 nan 0.000 0.464 249 G N -1.945 106.626 108.800 -0.382 0.000 2.199 249 G HA2 -0.244 3.718 3.960 0.003 0.000 0.254 249 G HA3 -0.244 3.718 3.960 0.003 0.000 0.254 249 G C 0.095 174.955 174.900 -0.067 0.000 0.982 249 G CA 0.505 45.501 45.100 -0.174 0.000 0.632 249 G HN 1.294 nan 8.290 nan 0.000 0.529 250 F N -0.409 119.547 119.950 0.009 0.000 2.640 250 F HA 0.862 5.392 4.527 0.004 0.000 0.324 250 F C 0.118 175.927 175.800 0.016 0.000 1.077 250 F CA -1.716 56.290 58.000 0.010 0.000 0.965 250 F CB 1.033 40.041 39.000 0.014 0.000 1.351 250 F HN 0.547 nan 8.300 nan 0.000 0.487 251 V N -0.406 119.709 119.914 0.334 0.000 2.716 251 V HA 0.835 4.957 4.120 0.003 0.000 0.304 251 V C -0.705 175.560 176.094 0.286 0.000 1.053 251 V CA -0.776 61.655 62.300 0.219 0.000 0.984 251 V CB 1.480 33.367 31.823 0.107 0.000 1.021 251 V HN 0.860 nan 8.190 nan 0.000 0.467 252 K N 2.337 122.889 120.400 0.253 0.000 2.575 252 K HA 0.549 4.871 4.320 0.003 0.000 0.279 252 K C -3.111 173.672 176.600 0.305 0.000 0.969 252 K CA -1.663 54.771 56.287 0.244 0.000 0.868 252 K CB 2.432 35.087 32.500 0.259 0.000 1.457 252 K HN 0.429 nan 8.250 nan 0.000 0.426 253 P HA 0.130 nan 4.420 nan 0.000 0.272 253 P C 0.630 178.060 177.300 0.215 0.000 1.240 253 P CA -0.354 62.932 63.100 0.309 0.000 0.791 253 P CB 0.340 32.146 31.700 0.177 0.000 0.978 254 F N 1.503 121.351 119.950 -0.170 0.000 2.043 254 F HA -0.295 4.233 4.527 0.002 0.000 0.297 254 F C 2.086 177.753 175.800 -0.220 0.000 1.118 254 F CA 2.501 60.170 58.000 -0.553 0.000 1.202 254 F CB -1.295 37.222 39.000 -0.805 0.000 0.965 254 F HN 0.216 nan 8.300 nan 0.000 0.482 255 T N 0.044 114.544 114.554 -0.090 0.000 2.665 255 T HA -0.257 4.095 4.350 0.003 0.000 0.268 255 T C 1.622 176.216 174.700 -0.178 0.000 1.035 255 T CA 2.020 64.032 62.100 -0.146 0.000 1.151 255 T CB -0.397 68.484 68.868 0.021 0.000 0.862 255 T HN 0.302 nan 8.240 nan 0.000 0.438 256 E N 1.007 121.159 120.200 -0.079 0.000 2.106 256 E HA 0.078 4.430 4.350 0.003 0.000 0.192 256 E C 2.389 178.962 176.600 -0.046 0.000 0.984 256 E CA 0.996 57.376 56.400 -0.033 0.000 0.806 256 E CB -0.401 29.317 29.700 0.030 0.000 0.750 256 E HN 0.501 nan 8.360 nan 0.000 0.458 257 A N 0.737 123.509 122.820 -0.079 0.000 1.898 257 A HA -0.262 4.060 4.320 0.003 0.000 0.216 257 A C 2.175 179.645 177.584 -0.189 0.000 1.181 257 A CA 1.662 53.659 52.037 -0.067 0.000 0.620 257 A CB -0.534 18.460 19.000 -0.011 0.000 0.819 257 A HN 0.270 nan 8.150 nan 0.000 0.442 258 Q N -0.906 118.648 119.800 -0.411 0.000 2.084 258 Q HA -0.191 4.151 4.340 0.003 0.000 0.202 258 Q C 1.981 177.856 176.000 -0.209 0.000 0.978 258 Q CA 1.753 57.302 55.803 -0.423 0.000 0.844 258 Q CB -0.236 28.076 28.738 -0.710 0.000 0.898 258 Q HN 0.512 nan 8.270 nan 0.000 0.426 259 L N 0.582 121.711 121.223 -0.157 0.000 2.046 259 L HA -0.145 4.197 4.340 0.003 0.000 0.208 259 L C 2.072 178.925 176.870 -0.030 0.000 1.077 259 L CA 1.493 56.289 54.840 -0.073 0.000 0.747 259 L CB -0.493 41.537 42.059 -0.048 0.000 0.896 259 L HN 0.311 nan 8.230 nan 0.000 0.432 260 L N -1.610 119.606 121.223 -0.012 0.000 2.012 260 L HA -0.321 4.021 4.340 0.003 0.000 0.210 260 L C 2.597 179.491 176.870 0.040 0.000 1.073 260 L CA 1.688 56.553 54.840 0.042 0.000 0.748 260 L CB -0.702 41.411 42.059 0.089 0.000 0.891 260 L HN 0.393 nan 8.230 nan 0.000 0.431 261 c N -0.720 117.872 118.600 -0.013 0.000 2.446 261 c HA -0.153 4.419 4.570 0.003 0.000 0.277 261 c C 3.072 177.154 174.090 -0.015 0.000 1.275 261 c CA 1.398 57.705 56.329 -0.037 0.000 1.727 261 c CB -1.123 41.308 42.510 -0.131 0.000 2.010 261 c HN 0.681 nan 8.230 nan 0.000 0.486 262 T N -0.697 113.839 114.554 -0.030 0.000 2.777 262 T HA -0.227 4.125 4.350 0.003 0.000 0.266 262 T C 1.595 176.312 174.700 0.028 0.000 1.040 262 T CA 1.422 63.516 62.100 -0.010 0.000 1.141 262 T CB -0.518 68.334 68.868 -0.026 0.000 0.868 262 T HN 0.637 nan 8.240 nan 0.000 0.444 263 Q N 0.836 120.656 119.800 0.033 0.000 2.291 263 Q HA 0.219 4.561 4.340 0.003 0.000 0.205 263 Q C 2.386 178.431 176.000 0.076 0.000 0.970 263 Q CA 1.017 56.847 55.803 0.045 0.000 0.876 263 Q CB -0.254 28.506 28.738 0.037 0.000 0.935 263 Q HN 0.751 nan 8.270 nan 0.000 0.455 264 A N -0.291 122.602 122.820 0.122 0.000 2.251 264 A HA 0.311 4.633 4.320 0.003 0.000 0.209 264 A C 1.400 179.138 177.584 0.256 0.000 1.187 264 A CA 0.729 52.880 52.037 0.190 0.000 0.823 264 A CB -0.093 19.088 19.000 0.302 0.000 0.846 264 A HN 0.418 nan 8.150 nan 0.000 0.486 265 G N -2.541 106.374 108.800 0.192 0.000 2.141 265 G HA2 0.024 3.986 3.960 0.003 0.000 0.231 265 G HA3 0.024 3.986 3.960 0.003 0.000 0.231 265 G C 0.683 175.721 174.900 0.229 0.000 0.984 265 G CA 0.383 45.593 45.100 0.182 0.000 0.660 265 G HN 1.419 nan 8.290 nan 0.000 0.525 266 G N -0.924 107.968 108.800 0.154 0.000 3.252 266 G HA2 0.890 4.852 3.960 0.003 0.000 0.181 266 G HA3 0.890 4.852 3.960 0.003 0.000 0.181 266 G C -0.386 174.404 174.900 -0.183 0.000 1.187 266 G CA 0.513 45.521 45.100 -0.153 0.000 0.886 266 G HN 1.326 nan 8.290 nan 0.000 0.615 267 Q N -1.461 118.161 119.800 -0.297 0.000 2.630 267 Q HA 0.558 4.900 4.340 0.003 0.000 0.295 267 Q C -1.320 174.571 176.000 -0.182 0.000 0.944 267 Q CA -0.932 54.767 55.803 -0.174 0.000 0.766 267 Q CB 1.338 30.017 28.738 -0.098 0.000 1.471 267 Q HN 0.408 nan 8.270 nan 0.000 0.416 268 L N 1.540 122.697 121.223 -0.110 0.000 2.483 268 L HA 0.331 4.673 4.340 0.003 0.000 0.275 268 L C 0.484 177.351 176.870 -0.004 0.000 1.220 268 L CA 0.028 54.827 54.840 -0.069 0.000 0.833 268 L CB 0.475 42.504 42.059 -0.050 0.000 1.102 268 L HN 0.893 nan 8.230 nan 0.000 0.490 269 A N 2.490 125.329 122.820 0.032 0.000 2.580 269 A HA 0.138 4.459 4.320 0.003 0.000 0.244 269 A C 0.283 177.937 177.584 0.116 0.000 1.045 269 A CA 0.305 52.427 52.037 0.141 0.000 0.761 269 A CB -0.179 18.782 19.000 -0.065 0.000 0.962 269 A HN 0.643 nan 8.150 nan 0.000 0.512 270 S N 5.147 120.989 115.700 0.238 0.000 2.204 270 S HA 0.343 4.815 4.470 0.003 0.000 0.147 270 S C -2.784 171.976 174.600 0.266 0.000 1.711 270 S CA -0.791 57.529 58.200 0.199 0.000 1.274 270 S CB 0.864 64.151 63.200 0.145 0.000 1.257 270 S HN 0.719 nan 8.310 nan 0.000 0.404 271 P HA 0.176 nan 4.420 nan 0.000 0.266 271 P C -0.265 177.248 177.300 0.354 0.000 1.215 271 P CA -0.146 63.162 63.100 0.346 0.000 0.763 271 P CB 0.611 32.510 31.700 0.331 0.000 0.806 272 R N 1.450 122.042 120.500 0.153 0.000 2.468 272 R HA 0.230 4.572 4.340 0.003 0.000 0.280 272 R C 0.510 176.736 176.300 -0.123 0.000 0.963 272 R CA -0.047 56.134 56.100 0.135 0.000 1.083 272 R CB 0.298 30.624 30.300 0.043 0.000 1.200 272 R HN 0.642 nan 8.270 nan 0.000 0.541 273 S N -2.598 112.764 115.700 -0.564 0.000 2.615 273 S HA 0.444 4.916 4.470 0.003 0.000 0.268 273 S C 0.459 174.417 174.600 -1.070 0.000 1.146 273 S CA -0.457 57.244 58.200 -0.831 0.000 0.818 273 S CB 1.236 64.258 63.200 -0.296 0.000 1.111 273 S HN -0.043 nan 8.310 nan 0.000 0.465 274 A N 1.106 123.508 122.820 -0.698 0.000 1.933 274 A HA 0.281 4.603 4.320 0.003 0.000 0.218 274 A C 2.313 179.808 177.584 -0.148 0.000 1.175 274 A CA 2.202 54.068 52.037 -0.285 0.000 0.628 274 A CB -1.628 17.340 19.000 -0.053 0.000 0.814 274 A HN 1.654 nan 8.150 nan 0.000 0.444 275 A N -0.153 122.591 122.820 -0.126 0.000 1.877 275 A HA -0.177 4.145 4.320 0.003 0.000 0.216 275 A C 1.944 179.529 177.584 0.001 0.000 1.186 275 A CA 1.613 53.624 52.037 -0.044 0.000 0.620 275 A CB -0.546 18.432 19.000 -0.036 0.000 0.822 275 A HN 0.625 nan 8.150 nan 0.000 0.443 276 E N -0.663 119.532 120.200 -0.009 0.000 2.106 276 E HA -0.205 4.147 4.350 0.003 0.000 0.192 276 E C 1.929 178.630 176.600 0.168 0.000 0.984 276 E CA 1.184 57.678 56.400 0.157 0.000 0.806 276 E CB -0.239 29.558 29.700 0.162 0.000 0.750 276 E HN 0.685 nan 8.360 nan 0.000 0.458 277 N N 0.716 119.438 118.700 0.037 0.000 2.166 277 N HA -0.140 4.602 4.740 0.003 0.000 0.186 277 N C 1.675 177.215 175.510 0.050 0.000 1.019 277 N CA 1.378 54.482 53.050 0.090 0.000 0.856 277 N CB -0.037 38.562 38.487 0.185 0.000 0.993 277 N HN 0.133 nan 8.380 nan 0.000 0.426 278 A N 0.205 123.050 122.820 0.041 0.000 1.898 278 A HA 0.058 4.380 4.320 0.003 0.000 0.216 278 A C 2.299 179.905 177.584 0.038 0.000 1.181 278 A CA 1.732 53.791 52.037 0.037 0.000 0.620 278 A CB -1.142 17.876 19.000 0.030 0.000 0.819 278 A HN 0.413 nan 8.150 nan 0.000 0.442 279 A N -0.401 122.464 122.820 0.074 0.000 1.902 279 A HA -0.033 4.288 4.320 0.003 0.000 0.217 279 A C 2.130 179.736 177.584 0.037 0.000 1.181 279 A CA 1.735 53.841 52.037 0.116 0.000 0.623 279 A CB -0.639 18.508 19.000 0.244 0.000 0.818 279 A HN 0.745 nan 8.150 nan 0.000 0.443 280 L N -0.137 120.996 121.223 -0.150 0.000 2.083 280 L HA -0.189 4.153 4.340 0.003 0.000 0.209 280 L C 2.427 179.171 176.870 -0.209 0.000 1.083 280 L CA 2.580 57.135 54.840 -0.475 0.000 0.752 280 L CB -0.793 40.754 42.059 -0.854 0.000 0.899 280 L HN 0.591 nan 8.230 nan 0.000 0.433 281 Q N -0.907 118.835 119.800 -0.097 0.000 2.152 281 Q HA -0.285 4.057 4.340 0.003 0.000 0.206 281 Q C 2.163 178.151 176.000 -0.021 0.000 0.985 281 Q CA 2.082 57.865 55.803 -0.032 0.000 0.863 281 Q CB -0.088 28.659 28.738 0.016 0.000 0.904 281 Q HN 0.699 nan 8.270 nan 0.000 0.422 282 Q N -0.096 119.697 119.800 -0.012 0.000 2.096 282 Q HA -0.185 4.157 4.340 0.003 0.000 0.204 282 Q C 2.201 178.197 176.000 -0.007 0.000 0.982 282 Q CA 1.425 57.231 55.803 0.005 0.000 0.850 282 Q CB -0.107 28.647 28.738 0.026 0.000 0.901 282 Q HN 0.440 nan 8.270 nan 0.000 0.422 283 L N -0.182 121.025 121.223 -0.027 0.000 2.093 283 L HA -0.147 4.195 4.340 0.003 0.000 0.208 283 L C 2.341 179.185 176.870 -0.044 0.000 1.085 283 L CA 0.583 55.402 54.840 -0.036 0.000 0.755 283 L CB -0.375 41.655 42.059 -0.047 0.000 0.904 283 L HN 0.095 nan 8.230 nan 0.000 0.435 284 V N -0.738 119.144 119.914 -0.053 0.000 2.295 284 V HA -0.231 3.891 4.120 0.003 0.000 0.246 284 V C 2.418 178.504 176.094 -0.013 0.000 1.049 284 V CA 1.431 63.708 62.300 -0.039 0.000 1.024 284 V CB -0.260 31.542 31.823 -0.035 0.000 0.648 284 V HN 0.185 nan 8.190 nan 0.000 0.447 285 V N 0.328 120.239 119.914 -0.004 0.000 2.358 285 V HA -0.227 3.894 4.120 0.003 0.000 0.246 285 V C 2.700 178.794 176.094 -0.001 0.000 1.047 285 V CA 1.962 64.265 62.300 0.005 0.000 1.035 285 V CB -1.057 30.772 31.823 0.011 0.000 0.658 285 V HN 0.554 nan 8.190 nan 0.000 0.452 286 A N -0.505 122.311 122.820 -0.006 0.000 1.930 286 A HA -0.155 4.166 4.320 0.003 0.000 0.217 286 A C 2.174 179.748 177.584 -0.018 0.000 1.175 286 A CA 1.431 53.462 52.037 -0.010 0.000 0.627 286 A CB -0.261 18.730 19.000 -0.015 0.000 0.815 286 A HN 0.418 nan 8.150 nan 0.000 0.443 287 K N -1.035 119.351 120.400 -0.024 0.000 2.379 287 K HA 0.014 4.336 4.320 0.003 0.000 0.194 287 K C 0.335 176.926 176.600 -0.014 0.000 1.031 287 K CA 0.489 56.761 56.287 -0.025 0.000 1.037 287 K CB -0.336 32.142 32.500 -0.036 0.000 0.824 287 K HN 0.523 nan 8.250 nan 0.000 0.516 288 N N 2.205 120.900 118.700 -0.008 0.000 2.725 288 N HA -0.174 4.568 4.740 0.003 0.000 0.251 288 N C -1.449 174.062 175.510 0.001 0.000 1.031 288 N CA 0.633 53.682 53.050 -0.001 0.000 0.720 288 N CB -0.527 37.959 38.487 -0.001 0.000 0.930 288 N HN 0.103 nan 8.380 nan 0.000 0.543 289 E N -0.664 119.534 120.200 -0.003 0.000 2.291 289 E HA 0.504 4.856 4.350 0.003 0.000 0.276 289 E C -0.466 176.125 176.600 -0.015 0.000 0.896 289 E CA -0.362 56.034 56.400 -0.007 0.000 0.774 289 E CB 1.384 31.073 29.700 -0.019 0.000 1.227 289 E HN 0.374 nan 8.360 nan 0.000 0.413 290 A N 1.936 124.758 122.820 0.003 0.000 2.498 290 A HA 0.559 4.881 4.320 0.003 0.000 0.239 290 A C 0.007 177.511 177.584 -0.134 0.000 1.068 290 A CA 0.435 52.459 52.037 -0.021 0.000 0.766 290 A CB 0.319 19.344 19.000 0.042 0.000 1.003 290 A HN 0.563 nan 8.150 nan 0.000 0.497 291 A N 1.331 124.051 122.820 -0.167 0.000 2.380 291 A HA 0.751 5.073 4.320 0.003 0.000 0.315 291 A C -0.699 176.779 177.584 -0.177 0.000 1.101 291 A CA -0.568 51.364 52.037 -0.175 0.000 0.771 291 A CB 0.542 19.466 19.000 -0.126 0.000 1.287 291 A HN 0.643 nan 8.150 nan 0.000 0.436 292 F N 0.791 120.697 119.950 -0.072 0.000 2.418 292 F HA 0.458 4.987 4.527 0.003 0.000 0.341 292 F C 0.632 176.373 175.800 -0.099 0.000 1.120 292 F CA -0.086 57.888 58.000 -0.044 0.000 1.232 292 F CB 0.697 39.754 39.000 0.094 0.000 1.175 292 F HN 0.363 nan 8.300 nan 0.000 0.569 293 L N 1.293 122.581 121.223 0.109 0.000 2.397 293 L HA 0.329 4.671 4.340 0.003 0.000 0.266 293 L C 1.262 178.190 176.870 0.097 0.000 1.040 293 L CA -0.422 54.378 54.840 -0.067 0.000 0.800 293 L CB 1.408 43.233 42.059 -0.389 0.000 1.324 293 L HN 0.685 nan 8.230 nan 0.000 0.469 294 S N -0.740 115.010 115.700 0.084 0.000 2.470 294 S HA 0.064 4.536 4.470 0.003 0.000 0.225 294 S C 0.642 175.375 174.600 0.221 0.000 1.006 294 S CA -0.046 58.267 58.200 0.188 0.000 0.934 294 S CB -0.123 63.163 63.200 0.144 0.000 0.778 294 S HN 0.409 nan 8.310 nan 0.000 0.517 295 M N 3.058 122.716 119.600 0.098 0.000 2.238 295 M HA 0.429 4.911 4.480 0.003 0.000 0.347 295 M C 0.403 176.764 176.300 0.103 0.000 1.173 295 M CA 0.397 55.741 55.300 0.072 0.000 1.147 295 M CB 0.871 33.454 32.600 -0.027 0.000 1.547 295 M HN 0.421 nan 8.290 nan 0.000 0.455 296 T N -2.388 112.218 114.554 0.087 0.000 2.843 296 T HA 0.629 4.981 4.350 0.003 0.000 0.302 296 T C -0.921 173.636 174.700 -0.238 0.000 1.232 296 T CA -0.939 61.137 62.100 -0.040 0.000 1.009 296 T CB 1.660 70.371 68.868 -0.262 0.000 1.254 296 T HN 0.754 nan 8.240 nan 0.000 0.504 297 D N 0.065 120.128 120.400 -0.561 0.000 2.804 297 D HA 0.248 4.890 4.640 0.003 0.000 0.308 297 D C 0.826 176.894 176.300 -0.386 0.000 1.371 297 D CA -0.493 53.099 54.000 -0.680 0.000 0.823 297 D CB 0.130 40.117 40.800 -1.355 0.000 1.126 297 D HN 0.344 nan 8.370 nan 0.000 0.467 298 S N 0.500 116.043 115.700 -0.263 0.000 2.383 298 S HA -0.145 4.327 4.470 0.003 0.000 0.227 298 S C 1.677 176.197 174.600 -0.134 0.000 1.026 298 S CA 0.944 59.037 58.200 -0.178 0.000 0.981 298 S CB 0.161 63.276 63.200 -0.142 0.000 0.818 298 S HN 0.440 nan 8.310 nan 0.000 0.472 299 K N 0.694 121.020 120.400 -0.123 0.000 1.984 299 K HA -0.031 4.290 4.320 0.003 0.000 0.209 299 K C -0.280 176.263 176.600 -0.095 0.000 1.046 299 K CA 1.124 57.359 56.287 -0.087 0.000 0.934 299 K CB 0.048 32.508 32.500 -0.066 0.000 0.717 299 K HN 0.188 nan 8.250 nan 0.000 0.438 300 T N 1.686 116.165 114.554 -0.124 0.000 2.892 300 T HA 0.095 4.447 4.350 0.003 0.000 0.311 300 T C -1.453 173.145 174.700 -0.171 0.000 1.033 300 T CA -0.646 61.383 62.100 -0.117 0.000 0.991 300 T CB 1.546 70.362 68.868 -0.086 0.000 0.981 300 T HN 0.159 nan 8.240 nan 0.000 0.457 301 E N 1.999 122.105 120.200 -0.157 0.000 2.608 301 E HA 0.262 4.614 4.350 0.003 0.000 0.259 301 E C 1.418 177.912 176.600 -0.177 0.000 0.951 301 E CA 1.739 58.030 56.400 -0.182 0.000 0.945 301 E CB -0.346 29.282 29.700 -0.119 0.000 0.916 301 E HN 0.923 nan 8.360 nan 0.000 0.477 302 G N 4.146 112.802 108.800 -0.240 0.000 2.217 302 G HA2 -0.337 3.625 3.960 0.003 0.000 0.246 302 G HA3 -0.337 3.625 3.960 0.003 0.000 0.246 302 G C 0.261 175.097 174.900 -0.105 0.000 0.990 302 G CA 0.440 45.460 45.100 -0.133 0.000 0.627 302 G HN 0.609 nan 8.290 nan 0.000 0.522 303 K N 0.589 120.856 120.400 -0.222 0.000 2.464 303 K HA 0.623 4.945 4.320 0.003 0.000 0.252 303 K C -0.644 175.826 176.600 -0.216 0.000 1.000 303 K CA -0.904 55.318 56.287 -0.109 0.000 0.951 303 K CB 0.107 32.564 32.500 -0.072 0.000 1.183 303 K HN -0.013 nan 8.250 nan 0.000 0.445 304 F N 2.068 122.035 119.950 0.029 0.000 2.412 304 F HA 0.240 4.770 4.527 0.005 0.000 0.348 304 F C 1.087 176.840 175.800 -0.077 0.000 1.102 304 F CA 0.125 58.133 58.000 0.014 0.000 1.196 304 F CB 1.543 40.625 39.000 0.138 0.000 1.144 304 F HN 0.451 nan 8.300 nan 0.000 0.541 305 T N -0.527 114.029 114.554 0.004 0.000 2.883 305 T HA 0.580 4.932 4.350 0.003 0.000 0.296 305 T C -0.920 173.702 174.700 -0.130 0.000 1.117 305 T CA -0.911 61.125 62.100 -0.107 0.000 1.006 305 T CB 1.038 69.894 68.868 -0.020 0.000 1.191 305 T HN 0.249 nan 8.240 nan 0.000 0.508 306 Y N 0.873 121.236 120.300 0.105 0.000 2.295 306 Y HA 0.352 4.904 4.550 0.002 0.000 0.331 306 Y C -1.317 174.626 175.900 0.070 0.000 1.311 306 Y CA -1.894 56.257 58.100 0.086 0.000 1.430 306 Y CB -0.132 38.373 38.460 0.075 0.000 1.339 306 Y HN 0.439 nan 8.280 nan 0.000 0.552 307 P HA -0.173 nan 4.420 nan 0.000 0.218 307 P C 1.172 178.542 177.300 0.116 0.000 1.146 307 P CA 2.318 65.504 63.100 0.145 0.000 0.813 307 P CB -0.072 31.694 31.700 0.110 0.000 0.778 308 T N -5.895 108.743 114.554 0.140 0.000 3.113 308 T HA 0.259 4.611 4.350 0.003 0.000 0.256 308 T C 1.602 176.363 174.700 0.102 0.000 1.131 308 T CA 0.717 62.879 62.100 0.103 0.000 1.074 308 T CB -0.669 68.254 68.868 0.091 0.000 0.944 308 T HN 0.235 nan 8.240 nan 0.000 0.516 309 G N 1.173 110.045 108.800 0.120 0.000 2.213 309 G HA2 -0.253 3.709 3.960 0.003 0.000 0.236 309 G HA3 -0.253 3.709 3.960 0.003 0.000 0.236 309 G C -0.119 174.843 174.900 0.104 0.000 0.991 309 G CA 0.126 45.278 45.100 0.086 0.000 0.629 309 G HN 0.901 nan 8.290 nan 0.000 0.517 310 E N 1.386 121.691 120.200 0.176 0.000 2.392 310 E HA 0.508 4.860 4.350 0.003 0.000 0.264 310 E C 0.530 177.241 176.600 0.185 0.000 1.024 310 E CA 0.091 56.617 56.400 0.211 0.000 0.903 310 E CB 0.382 30.257 29.700 0.292 0.000 0.963 310 E HN 0.203 nan 8.360 nan 0.000 0.432 311 S N 2.881 118.660 115.700 0.131 0.000 2.593 311 S HA 0.165 4.637 4.470 0.003 0.000 0.269 311 S C 0.250 174.893 174.600 0.072 0.000 1.334 311 S CA -0.667 57.572 58.200 0.065 0.000 1.015 311 S CB 0.405 63.654 63.200 0.082 0.000 0.912 311 S HN 0.417 nan 8.310 nan 0.000 0.541 312 L N 2.013 123.218 121.223 -0.030 0.000 2.485 312 L HA 0.085 4.427 4.340 0.003 0.000 0.275 312 L C 1.245 178.252 176.870 0.228 0.000 1.207 312 L CA -0.291 54.562 54.840 0.021 0.000 0.855 312 L CB 0.181 42.272 42.059 0.052 0.000 1.114 312 L HN 0.632 nan 8.230 nan 0.000 0.485 313 V N 0.193 120.336 119.914 0.381 0.000 3.528 313 V HA 0.244 4.366 4.120 0.003 0.000 0.294 313 V C -0.256 176.015 176.094 0.295 0.000 1.404 313 V CA -0.127 62.345 62.300 0.287 0.000 1.065 313 V CB -0.412 31.571 31.823 0.267 0.000 0.904 313 V HN 0.701 nan 8.190 nan 0.000 0.435 314 Y N 0.815 121.212 120.300 0.162 0.000 2.558 314 Y HA 0.686 5.236 4.550 0.001 0.000 0.333 314 Y C -0.857 175.004 175.900 -0.065 0.000 1.125 314 Y CA -0.121 58.007 58.100 0.047 0.000 1.039 314 Y CB 1.858 40.365 38.460 0.079 0.000 1.331 314 Y HN 0.250 nan 8.280 nan 0.000 0.456 315 S N 3.217 118.105 115.700 -1.353 0.000 2.570 315 S HA 0.526 4.998 4.470 0.003 0.000 0.270 315 S C -1.650 171.701 174.600 -2.080 0.000 1.149 315 S CA -0.889 56.284 58.200 -1.711 0.000 0.837 315 S CB 1.910 64.612 63.200 -0.829 0.000 1.124 315 S HN 0.701 nan 8.310 nan 0.000 0.465 316 N N 0.234 117.420 118.700 -2.524 0.000 2.636 316 N HA 0.310 5.052 4.740 0.003 0.000 0.287 316 N C -1.757 173.134 175.510 -1.032 0.000 1.817 316 N CA -0.452 51.677 53.050 -1.534 0.000 0.842 316 N CB 0.153 37.845 38.487 -1.325 0.000 1.353 316 N HN 0.725 nan 8.380 nan 0.000 0.500 317 W N 1.655 122.630 121.300 -0.541 0.000 2.223 317 W HA 0.396 5.058 4.660 0.004 0.000 0.334 317 W C 1.154 177.608 176.519 -0.108 0.000 1.334 317 W CA -0.652 56.575 57.345 -0.198 0.000 1.246 317 W CB 0.502 29.874 29.460 -0.147 0.000 1.184 317 W HN 0.185 nan 8.180 nan 0.000 0.563 318 A N 4.797 127.791 122.820 0.290 0.000 2.346 318 A HA 0.412 4.734 4.320 0.003 0.000 0.252 318 A C -2.236 175.448 177.584 0.167 0.000 1.089 318 A CA -1.356 50.814 52.037 0.221 0.000 0.797 318 A CB -0.453 18.748 19.000 0.335 0.000 1.047 318 A HN 0.419 nan 8.150 nan 0.000 0.494 319 P HA 0.249 nan 4.420 nan 0.000 0.264 319 P C 0.878 178.213 177.300 0.058 0.000 1.193 319 P CA 2.028 65.167 63.100 0.065 0.000 0.763 319 P CB 0.522 32.248 31.700 0.044 0.000 0.810 320 G N 1.377 110.191 108.800 0.024 0.000 2.179 320 G HA2 -0.187 3.775 3.960 0.003 0.000 0.260 320 G HA3 -0.187 3.775 3.960 0.003 0.000 0.260 320 G C 0.042 174.925 174.900 -0.028 0.000 0.977 320 G CA -0.241 44.858 45.100 -0.001 0.000 0.641 320 G HN 0.511 nan 8.290 nan 0.000 0.533 321 E N 0.839 121.023 120.200 -0.026 0.000 2.221 321 E HA 0.535 4.887 4.350 0.003 0.000 0.268 321 E C -2.427 173.878 176.600 -0.492 0.000 0.933 321 E CA -1.920 54.404 56.400 -0.128 0.000 0.809 321 E CB 2.148 31.912 29.700 0.107 0.000 1.190 321 E HN 0.245 nan 8.360 nan 0.000 0.406 322 P HA 0.189 nan 4.420 nan 0.000 0.282 322 P C -0.130 177.002 177.300 -0.280 0.000 1.249 322 P CA -0.325 62.383 63.100 -0.653 0.000 0.806 322 P CB 0.789 31.902 31.700 -0.978 0.000 0.984 323 N N 0.064 118.686 118.700 -0.129 0.000 2.159 323 N HA 0.002 4.744 4.740 0.003 0.000 0.217 323 N C 0.025 175.516 175.510 -0.031 0.000 1.223 323 N CA -0.195 52.813 53.050 -0.069 0.000 0.896 323 N CB -0.729 37.736 38.487 -0.036 0.000 1.064 323 N HN 0.259 nan 8.380 nan 0.000 0.518 324 D N 1.067 121.461 120.400 -0.010 0.000 2.704 324 D HA -0.235 4.406 4.640 0.003 0.000 0.232 324 D C -0.969 175.336 176.300 0.007 0.000 1.183 324 D CA 0.701 54.706 54.000 0.009 0.000 0.647 324 D CB -1.204 39.589 40.800 -0.011 0.000 1.013 324 D HN 0.460 nan 8.370 nan 0.000 0.415 325 D N -0.350 120.061 120.400 0.018 0.000 2.458 325 D HA 0.304 4.946 4.640 0.003 0.000 0.243 325 D C 1.633 177.945 176.300 0.020 0.000 1.146 325 D CA 1.479 55.491 54.000 0.019 0.000 0.877 325 D CB 0.418 41.237 40.800 0.031 0.000 1.176 325 D HN 0.593 nan 8.370 nan 0.000 0.461 326 G N 2.520 111.327 108.800 0.013 0.000 2.225 326 G HA2 -0.266 3.696 3.960 0.003 0.000 0.254 326 G HA3 -0.266 3.696 3.960 0.003 0.000 0.254 326 G C 0.991 175.895 174.900 0.006 0.000 0.988 326 G CA 0.384 45.491 45.100 0.012 0.000 0.625 326 G HN 1.469 nan 8.290 nan 0.000 0.527 327 G N -1.279 107.521 108.800 0.001 0.000 2.141 327 G HA2 0.195 4.156 3.960 0.003 0.000 0.242 327 G HA3 0.195 4.156 3.960 0.003 0.000 0.242 327 G C 0.522 175.416 174.900 -0.010 0.000 0.982 327 G CA 1.426 46.522 45.100 -0.007 0.000 0.662 327 G HN 2.509 nan 8.290 nan 0.000 0.527 328 S N -1.032 114.667 115.700 -0.002 0.000 2.787 328 S HA 0.497 4.969 4.470 0.003 0.000 0.140 328 S C -0.753 173.852 174.600 0.008 0.000 1.240 328 S CA -0.446 57.750 58.200 -0.006 0.000 1.163 328 S CB 0.605 63.802 63.200 -0.005 0.000 1.652 328 S HN 0.361 nan 8.310 nan 0.000 0.443 329 E N 1.253 121.463 120.200 0.017 0.000 2.346 329 E HA 0.268 4.620 4.350 0.003 0.000 0.239 329 E C -0.861 175.777 176.600 0.062 0.000 0.943 329 E CA -0.494 55.938 56.400 0.053 0.000 0.751 329 E CB 0.937 30.686 29.700 0.081 0.000 1.241 329 E HN 0.326 nan 8.360 nan 0.000 0.423 330 D N 0.714 121.110 120.400 -0.006 0.000 2.369 330 D HA 0.072 4.713 4.640 0.003 0.000 0.211 330 D C 0.248 176.517 176.300 -0.052 0.000 1.077 330 D CA 0.113 54.071 54.000 -0.071 0.000 0.842 330 D CB 0.308 41.003 40.800 -0.175 0.000 0.947 330 D HN 0.235 nan 8.370 nan 0.000 0.509 331 c N -0.046 118.534 118.600 -0.034 0.000 2.423 331 c HA 0.719 5.291 4.570 0.003 0.000 0.378 331 c C 0.136 174.315 174.090 0.148 0.000 1.244 331 c CA -0.655 55.597 56.329 -0.128 0.000 1.978 331 c CB 2.130 44.383 42.510 -0.427 0.000 2.252 331 c HN -0.074 nan 8.230 nan 0.000 0.526 332 V N 1.410 121.393 119.914 0.115 0.000 2.709 332 V HA 0.525 4.647 4.120 0.003 0.000 0.308 332 V C -0.512 175.587 176.094 0.008 0.000 1.062 332 V CA -0.435 61.877 62.300 0.019 0.000 0.901 332 V CB 1.708 33.379 31.823 -0.253 0.000 1.003 332 V HN 0.997 nan 8.190 nan 0.000 0.425 333 E N 4.325 124.426 120.200 -0.164 0.000 2.277 333 E HA 0.755 5.107 4.350 0.003 0.000 0.266 333 E C -1.253 175.053 176.600 -0.489 0.000 0.901 333 E CA -0.850 55.369 56.400 -0.302 0.000 0.782 333 E CB 3.180 32.667 29.700 -0.356 0.000 1.228 333 E HN 0.630 nan 8.360 nan 0.000 0.424 334 I N 2.897 123.219 120.570 -0.413 0.000 2.378 334 I HA 0.369 4.541 4.170 0.003 0.000 0.291 334 I C -1.188 174.821 176.117 -0.179 0.000 0.992 334 I CA -0.927 60.191 61.300 -0.304 0.000 1.154 334 I CB 0.519 38.390 38.000 -0.214 0.000 1.315 334 I HN 0.520 nan 8.210 nan 0.000 0.448 335 F N 3.702 123.671 119.950 0.032 0.000 2.368 335 F HA 0.219 4.747 4.527 0.001 0.000 0.308 335 F C 2.112 177.915 175.800 0.005 0.000 1.198 335 F CA -0.363 57.644 58.000 0.012 0.000 1.130 335 F CB 0.436 39.456 39.000 0.033 0.000 1.300 335 F HN 0.578 nan 8.300 nan 0.000 0.537 336 T N -2.421 112.271 114.554 0.230 0.000 3.007 336 T HA -0.161 4.191 4.350 0.003 0.000 0.270 336 T C 1.047 175.806 174.700 0.098 0.000 1.107 336 T CA 1.163 63.327 62.100 0.106 0.000 1.118 336 T CB -0.648 68.253 68.868 0.056 0.000 0.889 336 T HN 0.550 nan 8.240 nan 0.000 0.506 337 N N 1.256 120.039 118.700 0.138 0.000 2.383 337 N HA 0.236 4.978 4.740 0.003 0.000 0.192 337 N C 1.546 177.130 175.510 0.123 0.000 1.141 337 N CA 0.554 53.666 53.050 0.105 0.000 0.851 337 N CB -0.405 38.132 38.487 0.083 0.000 0.976 337 N HN 0.588 nan 8.380 nan 0.000 0.465 338 G N -0.407 108.485 108.800 0.154 0.000 2.225 338 G HA2 -0.291 3.671 3.960 0.003 0.000 0.254 338 G HA3 -0.291 3.671 3.960 0.003 0.000 0.254 338 G C -0.023 174.995 174.900 0.196 0.000 0.988 338 G CA 0.301 45.490 45.100 0.149 0.000 0.625 338 G HN 0.378 nan 8.290 nan 0.000 0.527 339 K N -0.229 120.304 120.400 0.222 0.000 2.168 339 K HA 0.416 4.738 4.320 0.003 0.000 0.258 339 K C 0.050 176.818 176.600 0.280 0.000 1.010 339 K CA -0.390 56.017 56.287 0.200 0.000 0.929 339 K CB 0.542 33.194 32.500 0.254 0.000 0.998 339 K HN 0.222 nan 8.250 nan 0.000 0.479 340 W N 0.555 121.755 121.300 -0.167 0.000 2.516 340 W HA 0.344 5.007 4.660 0.004 0.000 0.343 340 W C 0.333 176.802 176.519 -0.083 0.000 1.094 340 W CA -0.728 56.423 57.345 -0.324 0.000 1.250 340 W CB 0.143 29.189 29.460 -0.691 0.000 1.308 340 W HN 0.527 nan 8.180 nan 0.000 0.588 341 N N 1.507 120.242 118.700 0.057 0.000 2.425 341 N HA 0.121 4.863 4.740 0.003 0.000 0.289 341 N C -1.512 174.109 175.510 0.185 0.000 1.074 341 N CA -0.465 52.676 53.050 0.152 0.000 0.905 341 N CB 1.186 39.619 38.487 -0.090 0.000 1.586 341 N HN 0.331 nan 8.380 nan 0.000 0.490 342 D N 1.456 122.008 120.400 0.254 0.000 2.389 342 D HA 0.276 4.917 4.640 0.003 0.000 0.247 342 D C -0.156 176.235 176.300 0.150 0.000 1.128 342 D CA 0.020 54.145 54.000 0.209 0.000 0.884 342 D CB 1.291 42.209 40.800 0.197 0.000 1.194 342 D HN 0.476 nan 8.370 nan 0.000 0.441 343 R N 0.832 121.433 120.500 0.168 0.000 2.795 343 R HA 0.625 4.967 4.340 0.003 0.000 0.275 343 R C -1.314 175.093 176.300 0.178 0.000 0.981 343 R CA -0.817 55.380 56.100 0.162 0.000 0.917 343 R CB 1.604 31.997 30.300 0.155 0.000 1.202 343 R HN 0.501 nan 8.270 nan 0.000 0.469 344 A N 2.253 125.162 122.820 0.148 0.000 2.524 344 A HA 0.107 4.429 4.320 0.003 0.000 0.250 344 A C 0.995 178.686 177.584 0.179 0.000 1.078 344 A CA -0.072 52.036 52.037 0.118 0.000 0.761 344 A CB -0.485 18.574 19.000 0.098 0.000 1.012 344 A HN 0.986 nan 8.150 nan 0.000 0.500 345 c N 2.414 121.046 118.600 0.054 0.000 2.409 345 c HA -0.069 4.503 4.570 0.003 0.000 0.284 345 c C 2.581 176.752 174.090 0.134 0.000 1.354 345 c CA 1.115 57.426 56.329 -0.028 0.000 1.787 345 c CB -1.407 40.978 42.510 -0.208 0.000 1.900 345 c HN 0.997 nan 8.230 nan 0.000 0.520 346 G N 0.081 108.963 108.800 0.137 0.000 2.650 346 G HA2 -0.024 3.937 3.960 0.003 0.000 0.214 346 G HA3 -0.024 3.937 3.960 0.003 0.000 0.214 346 G C 0.613 175.632 174.900 0.197 0.000 1.136 346 G CA 0.262 45.448 45.100 0.145 0.000 0.789 346 G HN 0.475 nan 8.290 nan 0.000 0.536 347 E N 0.595 120.954 120.200 0.265 0.000 2.374 347 E HA 0.246 4.598 4.350 0.003 0.000 0.260 347 E C -0.141 176.635 176.600 0.294 0.000 1.101 347 E CA 0.058 56.593 56.400 0.224 0.000 0.907 347 E CB 0.891 30.689 29.700 0.163 0.000 1.014 347 E HN 0.193 nan 8.360 nan 0.000 0.427 348 K N 2.411 122.899 120.400 0.147 0.000 2.211 348 K HA 0.392 4.714 4.320 0.003 0.000 0.275 348 K C 0.146 176.716 176.600 -0.049 0.000 1.024 348 K CA -0.629 55.739 56.287 0.134 0.000 0.887 348 K CB 1.223 33.787 32.500 0.108 0.000 1.084 348 K HN 0.109 nan 8.250 nan 0.000 0.463 349 R N 1.530 121.950 120.500 -0.134 0.000 2.836 349 R HA 0.344 4.686 4.340 0.003 0.000 0.269 349 R C -0.838 175.405 176.300 -0.095 0.000 1.010 349 R CA -1.376 54.532 56.100 -0.321 0.000 0.930 349 R CB 0.871 30.578 30.300 -0.988 0.000 1.218 349 R HN 0.429 nan 8.270 nan 0.000 0.473 350 L N 1.413 122.574 121.223 -0.104 0.000 2.540 350 L HA 0.036 4.378 4.340 0.003 0.000 0.276 350 L C -0.534 176.314 176.870 -0.037 0.000 1.212 350 L CA 0.422 55.227 54.840 -0.058 0.000 0.893 350 L CB 0.497 42.510 42.059 -0.078 0.000 1.138 350 L HN 0.266 nan 8.230 nan 0.000 0.491 351 V N 6.537 126.411 119.914 -0.068 0.000 2.408 351 V HA 0.345 4.467 4.120 0.003 0.000 0.267 351 V C -0.107 175.921 176.094 -0.111 0.000 1.047 351 V CA -0.408 61.850 62.300 -0.070 0.000 0.937 351 V CB 1.057 32.800 31.823 -0.133 0.000 0.999 351 V HN 0.539 nan 8.190 nan 0.000 0.472 352 V N 4.768 124.646 119.914 -0.060 0.000 2.525 352 V HA 0.422 4.544 4.120 0.003 0.000 0.299 352 V C -0.146 175.933 176.094 -0.026 0.000 1.034 352 V CA -0.480 61.792 62.300 -0.047 0.000 0.863 352 V CB 1.732 33.508 31.823 -0.077 0.000 0.999 352 V HN 0.958 nan 8.190 nan 0.000 0.423 353 c N 3.610 122.193 118.600 -0.029 0.000 2.401 353 c HA 0.807 5.379 4.570 0.003 0.000 0.356 353 c C 0.157 174.116 174.090 -0.218 0.000 1.192 353 c CA -0.740 55.474 56.329 -0.192 0.000 2.028 353 c CB 1.318 43.602 42.510 -0.378 0.000 2.344 353 c HN 1.016 nan 8.230 nan 0.000 0.525 354 E N 0.418 120.359 120.200 -0.432 0.000 2.238 354 E HA 0.787 5.139 4.350 0.003 0.000 0.267 354 E C -1.673 174.492 176.600 -0.725 0.000 0.887 354 E CA -0.337 55.829 56.400 -0.391 0.000 0.769 354 E CB 1.339 30.900 29.700 -0.231 0.000 1.187 354 E HN 0.503 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.891 119.950 -0.098 0.000 2.286 355 F HA 0.000 4.528 4.527 0.002 0.000 0.279 355 F CA 0.000 57.959 58.000 -0.068 0.000 1.383 355 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574