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 2rie_1_A DATA FIRST_RESID 211 DATA SEQUENCE VEALQGQVQH LQAAFSQYKK VELFPNGQSV GEKIFKTAGF VKPFTEAQLL DATA SEQUENCE cTQAGGQLAS PRSAAENAAL QQLVVAKNEA AFLSMTDSKT EGKFTYPTGE DATA SEQUENCE SLVYSNWAPG EPNDDGGSED cVEIFTNGKW NDRAcGEKRL 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 211 V HA 0.000 nan 4.120 nan 0.000 0.244 211 V C 0.000 176.087 176.094 -0.012 0.000 1.182 211 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 211 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 212 E N 2.642 122.836 120.200 -0.010 0.000 2.267 212 E HA -0.065 4.288 4.350 0.004 0.000 0.197 212 E C 1.816 178.408 176.600 -0.013 0.000 0.998 212 E CA 2.593 58.985 56.400 -0.012 0.000 0.830 212 E CB -0.095 29.600 29.700 -0.007 0.000 0.751 212 E HN 1.206 nan 8.360 nan 0.000 0.491 213 A N 0.395 123.212 122.820 -0.006 0.000 1.858 213 A HA -0.146 4.177 4.320 0.004 0.000 0.216 213 A C 2.272 179.852 177.584 -0.007 0.000 1.190 213 A CA 1.501 53.538 52.037 0.000 0.000 0.617 213 A CB -0.789 18.214 19.000 0.004 0.000 0.827 213 A HN 0.348 nan 8.150 nan 0.000 0.443 214 L N -0.963 120.253 121.223 -0.013 0.000 2.042 214 L HA -0.257 4.085 4.340 0.004 0.000 0.210 214 L C 2.880 179.728 176.870 -0.035 0.000 1.076 214 L CA 1.756 56.584 54.840 -0.019 0.000 0.749 214 L CB -0.520 41.527 42.059 -0.019 0.000 0.893 214 L HN 0.513 nan 8.230 nan 0.000 0.432 215 Q N 0.536 120.312 119.800 -0.040 0.000 2.030 215 Q HA -0.173 4.170 4.340 0.004 0.000 0.204 215 Q C 2.116 178.055 176.000 -0.102 0.000 0.986 215 Q CA 2.275 58.044 55.803 -0.058 0.000 0.843 215 Q CB -0.751 27.959 28.738 -0.047 0.000 0.904 215 Q HN 0.400 nan 8.270 nan 0.000 0.420 216 G N -0.236 108.502 108.800 -0.104 0.000 2.418 216 G HA2 -0.294 3.668 3.960 0.004 0.000 0.217 216 G HA3 -0.294 3.668 3.960 0.004 0.000 0.217 216 G C 1.297 176.030 174.900 -0.279 0.000 1.158 216 G CA 0.826 45.802 45.100 -0.206 0.000 0.771 216 G HN 0.483 nan 8.290 nan 0.000 0.545 217 Q N -0.235 119.522 119.800 -0.073 0.000 2.084 217 Q HA -0.065 4.278 4.340 0.004 0.000 0.202 217 Q C 2.825 178.809 176.000 -0.026 0.000 0.978 217 Q CA 1.329 57.138 55.803 0.010 0.000 0.844 217 Q CB -0.244 28.509 28.738 0.025 0.000 0.898 217 Q HN 0.399 nan 8.270 nan 0.000 0.426 218 V N 1.148 121.024 119.914 -0.064 0.000 2.427 218 V HA -0.247 3.876 4.120 0.004 0.000 0.248 218 V C 2.301 178.357 176.094 -0.062 0.000 1.051 218 V CA 1.513 63.782 62.300 -0.052 0.000 1.048 218 V CB -0.509 31.282 31.823 -0.054 0.000 0.666 218 V HN 0.363 nan 8.190 nan 0.000 0.456 219 Q N -0.532 119.180 119.800 -0.146 0.000 2.050 219 Q HA -0.200 4.142 4.340 0.004 0.000 0.202 219 Q C 2.246 178.204 176.000 -0.070 0.000 0.980 219 Q CA 1.652 57.364 55.803 -0.152 0.000 0.840 219 Q CB -0.560 28.012 28.738 -0.277 0.000 0.898 219 Q HN 0.711 nan 8.270 nan 0.000 0.424 220 H N 0.295 119.381 119.070 0.027 0.000 2.423 220 H HA 0.013 4.572 4.556 0.004 0.000 0.297 220 H C 2.238 177.597 175.328 0.052 0.000 1.075 220 H CA 0.534 56.603 56.048 0.036 0.000 1.342 220 H CB -0.307 29.472 29.762 0.028 0.000 1.395 220 H HN 0.143 nan 8.280 nan 0.000 0.530 221 L N 0.586 121.894 121.223 0.142 0.000 2.046 221 L HA -0.215 4.127 4.340 0.004 0.000 0.208 221 L C 2.508 179.463 176.870 0.142 0.000 1.077 221 L CA 1.215 56.120 54.840 0.109 0.000 0.747 221 L CB -0.198 41.885 42.059 0.040 0.000 0.896 221 L HN 0.280 nan 8.230 nan 0.000 0.432 222 Q N -0.895 118.971 119.800 0.110 0.000 2.124 222 Q HA -0.217 4.125 4.340 0.004 0.000 0.202 222 Q C 2.277 178.389 176.000 0.187 0.000 0.977 222 Q CA 1.622 57.513 55.803 0.147 0.000 0.850 222 Q CB -0.173 28.615 28.738 0.082 0.000 0.901 222 Q HN 0.599 nan 8.270 nan 0.000 0.429 223 A N 0.946 123.858 122.820 0.152 0.000 1.873 223 A HA -0.076 4.247 4.320 0.004 0.000 0.215 223 A C 2.281 179.956 177.584 0.151 0.000 1.186 223 A CA 1.491 53.609 52.037 0.136 0.000 0.616 223 A CB -0.743 18.338 19.000 0.135 0.000 0.823 223 A HN 0.392 nan 8.150 nan 0.000 0.442 224 A N -1.119 121.812 122.820 0.185 0.000 1.902 224 A HA -0.048 4.275 4.320 0.004 0.000 0.217 224 A C 2.056 179.815 177.584 0.291 0.000 1.181 224 A CA 1.644 53.818 52.037 0.228 0.000 0.623 224 A CB -0.757 18.360 19.000 0.194 0.000 0.818 224 A HN 0.691 nan 8.150 nan 0.000 0.443 225 F N 0.903 120.923 119.950 0.117 0.000 2.134 225 F HA -0.137 4.392 4.527 0.005 0.000 0.299 225 F C 2.661 178.531 175.800 0.116 0.000 1.097 225 F CA 1.691 59.754 58.000 0.105 0.000 1.264 225 F CB -0.506 38.522 39.000 0.046 0.000 1.001 225 F HN 0.230 nan 8.300 nan 0.000 0.479 226 S N -0.398 115.306 115.700 0.008 0.000 2.368 226 S HA -0.283 4.190 4.470 0.004 0.000 0.225 226 S C 2.177 176.699 174.600 -0.131 0.000 1.030 226 S CA 1.604 59.740 58.200 -0.107 0.000 0.999 226 S CB -0.593 62.620 63.200 0.023 0.000 0.844 226 S HN 0.712 nan 8.310 nan 0.000 0.459 227 Q N -1.096 118.675 119.800 -0.048 0.000 2.079 227 Q HA -0.144 4.199 4.340 0.004 0.000 0.200 227 Q C 1.696 177.588 176.000 -0.180 0.000 0.974 227 Q CA 1.698 57.441 55.803 -0.099 0.000 0.840 227 Q CB -0.304 28.389 28.738 -0.075 0.000 0.898 227 Q HN 0.746 nan 8.270 nan 0.000 0.430 228 Y N 0.710 120.920 120.300 -0.149 0.000 2.352 228 Y HA -0.147 4.406 4.550 0.005 0.000 0.292 228 Y C 2.364 178.132 175.900 -0.221 0.000 1.136 228 Y CA 1.472 59.484 58.100 -0.146 0.000 1.227 228 Y CB 0.073 38.475 38.460 -0.097 0.000 0.991 228 Y HN 0.122 nan 8.280 nan 0.000 0.545 229 K N 0.761 121.000 120.400 -0.268 0.000 2.057 229 K HA -0.177 4.146 4.320 0.004 0.000 0.206 229 K C 1.858 178.371 176.600 -0.145 0.000 1.050 229 K CA 1.402 57.508 56.287 -0.302 0.000 0.935 229 K CB -0.018 32.194 32.500 -0.481 0.000 0.715 229 K HN 0.180 nan 8.250 nan 0.000 0.439 230 K N 0.300 120.621 120.400 -0.132 0.000 2.057 230 K HA -0.100 4.222 4.320 0.004 0.000 0.207 230 K C 2.041 178.618 176.600 -0.039 0.000 1.049 230 K CA 1.422 57.663 56.287 -0.075 0.000 0.931 230 K CB -0.081 32.364 32.500 -0.091 0.000 0.714 230 K HN 0.005 nan 8.250 nan 0.000 0.440 231 V N 1.636 121.499 119.914 -0.085 0.000 2.343 231 V HA -0.250 3.872 4.120 0.004 0.000 0.247 231 V C 2.371 178.485 176.094 0.033 0.000 1.051 231 V CA 2.114 64.385 62.300 -0.048 0.000 1.036 231 V CB -0.458 31.257 31.823 -0.180 0.000 0.654 231 V HN 0.371 nan 8.190 nan 0.000 0.451 232 E N 0.703 120.908 120.200 0.007 0.000 2.085 232 E HA -0.208 4.145 4.350 0.004 0.000 0.194 232 E C 1.926 178.542 176.600 0.026 0.000 0.994 232 E CA 1.637 58.049 56.400 0.019 0.000 0.801 232 E CB -0.426 29.272 29.700 -0.004 0.000 0.743 232 E HN 0.596 nan 8.360 nan 0.000 0.453 233 L N -0.355 120.889 121.223 0.036 0.000 2.395 233 L HA 0.062 4.405 4.340 0.004 0.000 0.218 233 L C 0.649 177.574 176.870 0.093 0.000 1.130 233 L CA -0.221 54.651 54.840 0.054 0.000 0.826 233 L CB -0.203 41.887 42.059 0.052 0.000 0.941 233 L HN 0.114 nan 8.230 nan 0.000 0.451 234 F N 3.323 123.259 119.950 -0.024 0.000 2.411 234 F HA 0.319 4.848 4.527 0.003 0.000 0.355 234 F C -1.607 174.185 175.800 -0.013 0.000 1.117 234 F CA -2.360 55.628 58.000 -0.019 0.000 1.139 234 F CB 0.870 39.851 39.000 -0.031 0.000 1.120 234 F HN -0.173 nan 8.300 nan 0.000 0.493 235 P HA 0.172 nan 4.420 nan 0.000 0.291 235 P C -0.515 176.637 177.300 -0.248 0.000 1.388 235 P CA 0.191 62.890 63.100 -0.668 0.000 1.061 235 P CB 0.471 31.570 31.700 -1.003 0.000 1.534 236 N N 0.431 119.036 118.700 -0.159 0.000 2.235 236 N HA 0.165 4.908 4.740 0.004 0.000 0.209 236 N C 0.821 176.327 175.510 -0.006 0.000 1.122 236 N CA 0.323 53.327 53.050 -0.077 0.000 0.845 236 N CB 1.147 39.589 38.487 -0.075 0.000 1.004 236 N HN 0.195 nan 8.380 nan 0.000 0.499 237 G N -0.264 108.548 108.800 0.021 0.000 2.605 237 G HA2 0.590 4.552 3.960 0.004 0.000 0.296 237 G HA3 0.590 4.552 3.960 0.004 0.000 0.296 237 G C -1.127 173.833 174.900 0.100 0.000 1.304 237 G CA -0.224 44.922 45.100 0.078 0.000 0.941 237 G HN -0.148 nan 8.290 nan 0.000 0.475 238 Q N 0.088 119.977 119.800 0.149 0.000 2.268 238 Q HA 0.421 4.763 4.340 0.004 0.000 0.266 238 Q C -0.753 175.327 176.000 0.133 0.000 1.006 238 Q CA -0.619 55.277 55.803 0.155 0.000 0.824 238 Q CB 2.024 30.888 28.738 0.210 0.000 1.306 238 Q HN 0.813 nan 8.270 nan 0.000 0.424 239 S N 0.062 115.806 115.700 0.073 0.000 2.489 239 S HA 0.786 5.259 4.470 0.004 0.000 0.291 239 S C -0.326 174.286 174.600 0.020 0.000 1.151 239 S CA -0.747 57.466 58.200 0.020 0.000 1.082 239 S CB 2.007 65.214 63.200 0.011 0.000 1.019 239 S HN 0.365 nan 8.310 nan 0.000 0.492 240 V N 3.286 123.183 119.914 -0.028 0.000 2.610 240 V HA 0.655 4.778 4.120 0.004 0.000 0.298 240 V C 0.617 176.681 176.094 -0.050 0.000 1.067 240 V CA 0.839 63.131 62.300 -0.013 0.000 0.894 240 V CB 0.601 32.444 31.823 0.032 0.000 1.015 240 V HN 1.906 nan 8.190 nan 0.000 0.432 241 G N 6.102 114.885 108.800 -0.028 0.000 2.583 241 G HA2 -0.273 3.690 3.960 0.004 0.000 0.292 241 G HA3 -0.273 3.690 3.960 0.004 0.000 0.292 241 G C 0.381 175.259 174.900 -0.036 0.000 1.203 241 G CA 0.762 45.842 45.100 -0.032 0.000 0.987 241 G HN 0.926 nan 8.290 nan 0.000 0.554 242 E N 0.810 120.982 120.200 -0.046 0.000 2.463 242 E HA 0.173 4.525 4.350 0.004 0.000 0.193 242 E C 0.949 177.511 176.600 -0.063 0.000 1.041 242 E CA 0.127 56.505 56.400 -0.037 0.000 0.879 242 E CB 0.429 30.113 29.700 -0.027 0.000 0.997 242 E HN 0.442 nan 8.360 nan 0.000 0.478 243 K N 1.521 121.849 120.400 -0.120 0.000 2.110 243 K HA 0.430 4.753 4.320 0.004 0.000 0.263 243 K C -0.877 175.579 176.600 -0.241 0.000 0.975 243 K CA -0.376 55.783 56.287 -0.215 0.000 0.895 243 K CB 0.954 33.242 32.500 -0.353 0.000 1.060 243 K HN -0.095 nan 8.250 nan 0.000 0.448 244 I N 4.024 124.462 120.570 -0.221 0.000 2.466 244 I HA 0.291 4.464 4.170 0.004 0.000 0.289 244 I C -1.125 174.930 176.117 -0.102 0.000 1.026 244 I CA -0.871 60.365 61.300 -0.108 0.000 1.078 244 I CB 1.278 39.311 38.000 0.054 0.000 1.249 244 I HN 0.491 nan 8.210 nan 0.000 0.429 245 F N 5.205 125.212 119.950 0.094 0.000 2.421 245 F HA 0.565 5.094 4.527 0.003 0.000 0.337 245 F C 0.228 176.090 175.800 0.103 0.000 1.105 245 F CA -0.673 57.372 58.000 0.075 0.000 1.049 245 F CB 1.445 40.462 39.000 0.027 0.000 1.139 245 F HN 0.261 nan 8.300 nan 0.000 0.479 246 K N 1.341 121.943 120.400 0.336 0.000 2.535 246 K HA 0.359 4.681 4.320 0.004 0.000 0.250 246 K C -0.973 175.704 176.600 0.128 0.000 0.948 246 K CA -0.471 55.945 56.287 0.216 0.000 0.796 246 K CB 1.917 34.558 32.500 0.235 0.000 1.216 246 K HN 0.685 nan 8.250 nan 0.000 0.432 247 T N 1.797 116.369 114.554 0.031 0.000 2.909 247 T HA 0.438 4.790 4.350 0.004 0.000 0.286 247 T C 0.947 175.570 174.700 -0.129 0.000 1.002 247 T CA 0.037 62.100 62.100 -0.061 0.000 1.074 247 T CB 1.277 70.094 68.868 -0.084 0.000 0.984 247 T HN 0.654 nan 8.240 nan 0.000 0.495 248 A N 2.421 125.067 122.820 -0.291 0.000 2.123 248 A HA 0.439 4.762 4.320 0.004 0.000 0.214 248 A C 1.868 179.153 177.584 -0.499 0.000 1.152 248 A CA 0.960 52.696 52.037 -0.501 0.000 0.728 248 A CB -0.876 17.491 19.000 -1.055 0.000 0.814 248 A HN 1.833 nan 8.150 nan 0.000 0.464 249 G N -1.937 106.655 108.800 -0.347 0.000 2.176 249 G HA2 -0.245 3.717 3.960 0.004 0.000 0.253 249 G HA3 -0.245 3.717 3.960 0.004 0.000 0.253 249 G C 0.075 174.958 174.900 -0.029 0.000 0.979 249 G CA 0.569 45.585 45.100 -0.140 0.000 0.641 249 G HN 1.367 nan 8.290 nan 0.000 0.530 250 F N -0.900 119.057 119.950 0.011 0.000 2.650 250 F HA 0.852 5.382 4.527 0.005 0.000 0.320 250 F C 0.009 175.821 175.800 0.020 0.000 1.091 250 F CA -1.664 56.343 58.000 0.013 0.000 0.962 250 F CB 1.042 40.051 39.000 0.015 0.000 1.363 250 F HN 0.589 nan 8.300 nan 0.000 0.482 251 V N -0.272 119.848 119.914 0.343 0.000 2.713 251 V HA 0.862 4.985 4.120 0.004 0.000 0.307 251 V C -0.775 175.502 176.094 0.305 0.000 1.052 251 V CA -0.721 61.717 62.300 0.230 0.000 0.967 251 V CB 1.552 33.446 31.823 0.117 0.000 1.019 251 V HN 0.877 nan 8.190 nan 0.000 0.459 252 K N 2.420 122.981 120.400 0.267 0.000 2.575 252 K HA 0.570 4.893 4.320 0.004 0.000 0.279 252 K C -3.111 173.673 176.600 0.307 0.000 0.969 252 K CA -1.696 54.743 56.287 0.253 0.000 0.868 252 K CB 2.363 35.023 32.500 0.267 0.000 1.457 252 K HN 0.438 nan 8.250 nan 0.000 0.426 253 P HA 0.159 nan 4.420 nan 0.000 0.272 253 P C 0.625 178.034 177.300 0.181 0.000 1.240 253 P CA -0.396 62.880 63.100 0.293 0.000 0.791 253 P CB 0.350 32.152 31.700 0.170 0.000 0.978 254 F N 1.460 121.278 119.950 -0.219 0.000 2.043 254 F HA -0.292 4.238 4.527 0.004 0.000 0.297 254 F C 2.055 177.709 175.800 -0.243 0.000 1.121 254 F CA 2.485 60.132 58.000 -0.588 0.000 1.199 254 F CB -1.258 37.235 39.000 -0.845 0.000 0.968 254 F HN 0.211 nan 8.300 nan 0.000 0.478 255 T N 0.064 114.551 114.554 -0.111 0.000 2.699 255 T HA -0.243 4.110 4.350 0.004 0.000 0.268 255 T C 1.746 176.334 174.700 -0.187 0.000 1.036 255 T CA 1.945 63.947 62.100 -0.163 0.000 1.147 255 T CB -0.419 68.453 68.868 0.007 0.000 0.862 255 T HN 0.431 nan 8.240 nan 0.000 0.446 256 E N 0.788 120.934 120.200 -0.090 0.000 2.072 256 E HA -0.007 4.346 4.350 0.004 0.000 0.191 256 E C 2.583 179.149 176.600 -0.056 0.000 0.985 256 E CA 0.873 57.249 56.400 -0.039 0.000 0.801 256 E CB -0.204 29.512 29.700 0.027 0.000 0.750 256 E HN 0.486 nan 8.360 nan 0.000 0.452 257 A N 1.288 124.053 122.820 -0.092 0.000 1.902 257 A HA -0.273 4.050 4.320 0.004 0.000 0.217 257 A C 2.139 179.598 177.584 -0.208 0.000 1.181 257 A CA 1.642 53.629 52.037 -0.083 0.000 0.623 257 A CB -0.540 18.443 19.000 -0.028 0.000 0.818 257 A HN 0.228 nan 8.150 nan 0.000 0.443 258 Q N -0.926 118.609 119.800 -0.441 0.000 2.084 258 Q HA -0.193 4.149 4.340 0.004 0.000 0.202 258 Q C 1.983 177.847 176.000 -0.227 0.000 0.978 258 Q CA 1.775 57.307 55.803 -0.451 0.000 0.844 258 Q CB -0.240 28.049 28.738 -0.748 0.000 0.898 258 Q HN 0.523 nan 8.270 nan 0.000 0.426 259 L N 0.533 121.652 121.223 -0.173 0.000 2.083 259 L HA -0.136 4.206 4.340 0.004 0.000 0.209 259 L C 2.047 178.893 176.870 -0.040 0.000 1.083 259 L CA 1.471 56.260 54.840 -0.085 0.000 0.752 259 L CB -0.412 41.612 42.059 -0.057 0.000 0.899 259 L HN 0.306 nan 8.230 nan 0.000 0.433 260 L N -1.647 119.563 121.223 -0.022 0.000 2.046 260 L HA -0.298 4.045 4.340 0.004 0.000 0.208 260 L C 2.573 179.458 176.870 0.024 0.000 1.077 260 L CA 1.524 56.384 54.840 0.032 0.000 0.747 260 L CB -0.726 41.382 42.059 0.082 0.000 0.896 260 L HN 0.391 nan 8.230 nan 0.000 0.432 261 c N -0.683 117.898 118.600 -0.032 0.000 2.446 261 c HA -0.141 4.431 4.570 0.004 0.000 0.277 261 c C 3.078 177.138 174.090 -0.051 0.000 1.275 261 c CA 1.343 57.634 56.329 -0.064 0.000 1.727 261 c CB -1.072 41.350 42.510 -0.147 0.000 2.010 261 c HN 0.670 nan 8.230 nan 0.000 0.486 262 T N -0.298 114.223 114.554 -0.055 0.000 2.746 262 T HA -0.239 4.114 4.350 0.004 0.000 0.267 262 T C 1.582 176.287 174.700 0.009 0.000 1.039 262 T CA 1.494 63.574 62.100 -0.032 0.000 1.142 262 T CB -0.554 68.289 68.868 -0.041 0.000 0.866 262 T HN 0.654 nan 8.240 nan 0.000 0.444 263 Q N 1.064 120.875 119.800 0.018 0.000 2.224 263 Q HA 0.183 4.525 4.340 0.004 0.000 0.203 263 Q C 2.452 178.494 176.000 0.071 0.000 0.970 263 Q CA 1.133 56.958 55.803 0.037 0.000 0.865 263 Q CB -0.310 28.448 28.738 0.034 0.000 0.922 263 Q HN 0.750 nan 8.270 nan 0.000 0.445 264 A N 0.037 122.923 122.820 0.111 0.000 2.238 264 A HA 0.312 4.634 4.320 0.004 0.000 0.208 264 A C 1.407 179.150 177.584 0.266 0.000 1.177 264 A CA 0.699 52.854 52.037 0.196 0.000 0.804 264 A CB -0.167 19.019 19.000 0.310 0.000 0.823 264 A HN 0.427 nan 8.150 nan 0.000 0.482 265 G N -2.484 106.417 108.800 0.168 0.000 2.132 265 G HA2 0.055 4.018 3.960 0.004 0.000 0.234 265 G HA3 0.055 4.018 3.960 0.004 0.000 0.234 265 G C 0.644 175.636 174.900 0.154 0.000 0.989 265 G CA 0.404 45.597 45.100 0.155 0.000 0.676 265 G HN 1.450 nan 8.290 nan 0.000 0.522 266 G N -1.001 107.807 108.800 0.013 0.000 3.247 266 G HA2 0.913 4.876 3.960 0.004 0.000 0.199 266 G HA3 0.913 4.876 3.960 0.004 0.000 0.199 266 G C -0.446 174.310 174.900 -0.240 0.000 1.172 266 G CA 0.492 45.422 45.100 -0.283 0.000 0.844 266 G HN 1.319 nan 8.290 nan 0.000 0.619 267 Q N -1.417 118.188 119.800 -0.325 0.000 2.630 267 Q HA 0.564 4.907 4.340 0.004 0.000 0.295 267 Q C -1.322 174.570 176.000 -0.180 0.000 0.944 267 Q CA -0.949 54.742 55.803 -0.187 0.000 0.766 267 Q CB 1.400 30.076 28.738 -0.104 0.000 1.471 267 Q HN 0.412 nan 8.270 nan 0.000 0.416 268 L N 1.569 122.728 121.223 -0.108 0.000 2.483 268 L HA 0.339 4.681 4.340 0.004 0.000 0.276 268 L C 0.489 177.363 176.870 0.007 0.000 1.213 268 L CA -0.016 54.787 54.840 -0.061 0.000 0.843 268 L CB 0.485 42.518 42.059 -0.043 0.000 1.107 268 L HN 0.890 nan 8.230 nan 0.000 0.487 269 A N 2.599 125.443 122.820 0.040 0.000 2.591 269 A HA 0.111 4.433 4.320 0.004 0.000 0.244 269 A C 0.321 177.976 177.584 0.118 0.000 1.031 269 A CA 0.342 52.465 52.037 0.143 0.000 0.767 269 A CB -0.182 18.766 19.000 -0.086 0.000 0.942 269 A HN 0.645 nan 8.150 nan 0.000 0.514 270 S N 5.212 121.056 115.700 0.239 0.000 2.112 270 S HA 0.347 4.819 4.470 0.004 0.000 0.151 270 S C -2.759 172.002 174.600 0.267 0.000 1.723 270 S CA -0.790 57.533 58.200 0.205 0.000 1.263 270 S CB 0.857 64.151 63.200 0.156 0.000 1.194 270 S HN 0.719 nan 8.310 nan 0.000 0.419 271 P HA 0.163 nan 4.420 nan 0.000 0.266 271 P C -0.204 177.306 177.300 0.349 0.000 1.215 271 P CA -0.106 63.200 63.100 0.342 0.000 0.763 271 P CB 0.637 32.546 31.700 0.348 0.000 0.806 272 R N 1.330 121.918 120.500 0.147 0.000 2.432 272 R HA 0.208 4.550 4.340 0.004 0.000 0.260 272 R C 0.621 176.846 176.300 -0.125 0.000 0.935 272 R CA -0.002 56.174 56.100 0.126 0.000 1.080 272 R CB 0.364 30.687 30.300 0.038 0.000 1.155 272 R HN 0.635 nan 8.270 nan 0.000 0.531 273 S N -2.377 113.010 115.700 -0.521 0.000 2.615 273 S HA 0.490 4.962 4.470 0.004 0.000 0.269 273 S C 0.490 174.462 174.600 -1.046 0.000 1.161 273 S CA -0.448 57.294 58.200 -0.763 0.000 0.817 273 S CB 1.410 64.442 63.200 -0.280 0.000 1.131 273 S HN -0.045 nan 8.310 nan 0.000 0.467 274 A N 0.960 123.376 122.820 -0.672 0.000 1.933 274 A HA 0.301 4.624 4.320 0.004 0.000 0.218 274 A C 2.298 179.796 177.584 -0.143 0.000 1.175 274 A CA 2.031 53.897 52.037 -0.284 0.000 0.628 274 A CB -1.613 17.360 19.000 -0.045 0.000 0.814 274 A HN 1.585 nan 8.150 nan 0.000 0.444 275 A N -0.069 122.677 122.820 -0.123 0.000 1.877 275 A HA -0.177 4.146 4.320 0.004 0.000 0.216 275 A C 1.938 179.524 177.584 0.004 0.000 1.186 275 A CA 1.608 53.620 52.037 -0.041 0.000 0.620 275 A CB -0.520 18.459 19.000 -0.035 0.000 0.822 275 A HN 0.627 nan 8.150 nan 0.000 0.443 276 E N -0.669 119.525 120.200 -0.011 0.000 2.106 276 E HA -0.195 4.158 4.350 0.004 0.000 0.192 276 E C 1.906 178.613 176.600 0.179 0.000 0.984 276 E CA 1.148 57.638 56.400 0.150 0.000 0.806 276 E CB -0.235 29.555 29.700 0.150 0.000 0.750 276 E HN 0.681 nan 8.360 nan 0.000 0.458 277 N N 0.758 119.492 118.700 0.058 0.000 2.166 277 N HA -0.134 4.609 4.740 0.004 0.000 0.186 277 N C 1.678 177.233 175.510 0.075 0.000 1.019 277 N CA 1.351 54.474 53.050 0.122 0.000 0.856 277 N CB -0.034 38.593 38.487 0.234 0.000 0.993 277 N HN 0.133 nan 8.380 nan 0.000 0.426 278 A N 0.193 123.049 122.820 0.059 0.000 1.930 278 A HA 0.055 4.378 4.320 0.004 0.000 0.217 278 A C 2.287 179.902 177.584 0.052 0.000 1.175 278 A CA 1.727 53.794 52.037 0.051 0.000 0.627 278 A CB -1.109 17.916 19.000 0.041 0.000 0.815 278 A HN 0.407 nan 8.150 nan 0.000 0.443 279 A N -0.420 122.455 122.820 0.090 0.000 1.877 279 A HA -0.027 4.295 4.320 0.004 0.000 0.216 279 A C 2.131 179.748 177.584 0.055 0.000 1.186 279 A CA 1.719 53.836 52.037 0.132 0.000 0.620 279 A CB -0.635 18.523 19.000 0.263 0.000 0.822 279 A HN 0.724 nan 8.150 nan 0.000 0.443 280 L N -0.098 121.055 121.223 -0.116 0.000 2.083 280 L HA -0.186 4.156 4.340 0.004 0.000 0.209 280 L C 2.479 179.232 176.870 -0.194 0.000 1.083 280 L CA 2.611 57.184 54.840 -0.445 0.000 0.752 280 L CB -0.748 40.840 42.059 -0.786 0.000 0.899 280 L HN 0.609 nan 8.230 nan 0.000 0.433 281 Q N -0.951 118.801 119.800 -0.081 0.000 2.135 281 Q HA -0.282 4.060 4.340 0.004 0.000 0.204 281 Q C 2.153 178.144 176.000 -0.014 0.000 0.981 281 Q CA 2.020 57.809 55.803 -0.023 0.000 0.856 281 Q CB -0.111 28.642 28.738 0.025 0.000 0.902 281 Q HN 0.694 nan 8.270 nan 0.000 0.425 282 Q N -0.045 119.753 119.800 -0.004 0.000 2.096 282 Q HA -0.175 4.167 4.340 0.004 0.000 0.204 282 Q C 2.217 178.215 176.000 -0.003 0.000 0.982 282 Q CA 1.468 57.277 55.803 0.010 0.000 0.850 282 Q CB -0.086 28.672 28.738 0.032 0.000 0.901 282 Q HN 0.447 nan 8.270 nan 0.000 0.422 283 L N -0.206 121.002 121.223 -0.024 0.000 2.093 283 L HA -0.153 4.189 4.340 0.004 0.000 0.208 283 L C 2.337 179.180 176.870 -0.044 0.000 1.085 283 L CA 0.627 55.446 54.840 -0.035 0.000 0.755 283 L CB -0.356 41.673 42.059 -0.050 0.000 0.904 283 L HN 0.096 nan 8.230 nan 0.000 0.435 284 V N -0.804 119.078 119.914 -0.054 0.000 2.358 284 V HA -0.226 3.897 4.120 0.004 0.000 0.246 284 V C 2.400 178.485 176.094 -0.014 0.000 1.047 284 V CA 1.355 63.630 62.300 -0.041 0.000 1.035 284 V CB -0.185 31.614 31.823 -0.039 0.000 0.658 284 V HN 0.187 nan 8.190 nan 0.000 0.452 285 V N 0.301 120.212 119.914 -0.004 0.000 2.358 285 V HA -0.220 3.903 4.120 0.004 0.000 0.246 285 V C 2.704 178.798 176.094 0.000 0.000 1.047 285 V CA 1.922 64.226 62.300 0.006 0.000 1.035 285 V CB -1.020 30.811 31.823 0.013 0.000 0.658 285 V HN 0.553 nan 8.190 nan 0.000 0.452 286 A N -0.290 122.527 122.820 -0.005 0.000 1.933 286 A HA -0.171 4.152 4.320 0.004 0.000 0.218 286 A C 2.153 179.727 177.584 -0.018 0.000 1.175 286 A CA 1.516 53.547 52.037 -0.010 0.000 0.628 286 A CB -0.253 18.738 19.000 -0.015 0.000 0.814 286 A HN 0.453 nan 8.150 nan 0.000 0.444 287 K N -1.192 119.194 120.400 -0.023 0.000 2.379 287 K HA 0.033 4.355 4.320 0.004 0.000 0.194 287 K C 0.372 176.964 176.600 -0.013 0.000 1.031 287 K CA 0.486 56.759 56.287 -0.023 0.000 1.037 287 K CB -0.311 32.168 32.500 -0.035 0.000 0.824 287 K HN 0.496 nan 8.250 nan 0.000 0.516 288 N N 2.139 120.834 118.700 -0.008 0.000 2.727 288 N HA -0.167 4.576 4.740 0.004 0.000 0.249 288 N C -1.407 174.103 175.510 -0.000 0.000 1.048 288 N CA 0.630 53.679 53.050 -0.001 0.000 0.714 288 N CB -0.531 37.955 38.487 -0.001 0.000 0.959 288 N HN 0.113 nan 8.380 nan 0.000 0.544 289 E N -0.543 119.654 120.200 -0.005 0.000 2.274 289 E HA 0.513 4.865 4.350 0.004 0.000 0.269 289 E C -0.377 176.212 176.600 -0.019 0.000 0.891 289 E CA -0.376 56.018 56.400 -0.009 0.000 0.784 289 E CB 1.360 31.049 29.700 -0.018 0.000 1.225 289 E HN 0.381 nan 8.360 nan 0.000 0.412 290 A N 2.140 124.960 122.820 -0.001 0.000 2.531 290 A HA 0.506 4.829 4.320 0.004 0.000 0.236 290 A C 0.088 177.592 177.584 -0.135 0.000 1.062 290 A CA 0.468 52.492 52.037 -0.020 0.000 0.760 290 A CB 0.270 19.303 19.000 0.055 0.000 0.995 290 A HN 0.571 nan 8.150 nan 0.000 0.501 291 A N 1.508 124.226 122.820 -0.170 0.000 2.356 291 A HA 0.759 5.081 4.320 0.004 0.000 0.323 291 A C -0.662 176.801 177.584 -0.201 0.000 1.119 291 A CA -0.561 51.365 52.037 -0.184 0.000 0.790 291 A CB 0.526 19.445 19.000 -0.135 0.000 1.273 291 A HN 0.651 nan 8.150 nan 0.000 0.452 292 F N 0.713 120.619 119.950 -0.073 0.000 2.389 292 F HA 0.478 5.007 4.527 0.005 0.000 0.337 292 F C 0.595 176.335 175.800 -0.100 0.000 1.112 292 F CA -0.125 57.849 58.000 -0.043 0.000 1.192 292 F CB 0.785 39.845 39.000 0.101 0.000 1.185 292 F HN 0.361 nan 8.300 nan 0.000 0.552 293 L N 1.274 122.566 121.223 0.114 0.000 2.397 293 L HA 0.334 4.676 4.340 0.004 0.000 0.266 293 L C 1.248 178.185 176.870 0.111 0.000 1.040 293 L CA -0.442 54.361 54.840 -0.063 0.000 0.800 293 L CB 1.440 43.265 42.059 -0.391 0.000 1.324 293 L HN 0.684 nan 8.230 nan 0.000 0.469 294 S N -0.689 115.067 115.700 0.093 0.000 2.470 294 S HA 0.064 4.536 4.470 0.004 0.000 0.225 294 S C 0.629 175.365 174.600 0.227 0.000 1.006 294 S CA -0.020 58.299 58.200 0.198 0.000 0.934 294 S CB -0.128 63.163 63.200 0.153 0.000 0.778 294 S HN 0.416 nan 8.310 nan 0.000 0.517 295 M N 3.058 122.719 119.600 0.102 0.000 2.238 295 M HA 0.433 4.916 4.480 0.004 0.000 0.347 295 M C 0.372 176.744 176.300 0.121 0.000 1.173 295 M CA 0.335 55.683 55.300 0.080 0.000 1.147 295 M CB 1.021 33.611 32.600 -0.017 0.000 1.547 295 M HN 0.403 nan 8.290 nan 0.000 0.455 296 T N -2.452 112.157 114.554 0.091 0.000 2.864 296 T HA 0.642 4.994 4.350 0.004 0.000 0.299 296 T C -0.800 173.711 174.700 -0.314 0.000 1.166 296 T CA -0.925 61.140 62.100 -0.058 0.000 1.007 296 T CB 1.662 70.378 68.868 -0.253 0.000 1.219 296 T HN 0.749 nan 8.240 nan 0.000 0.506 297 D N -0.098 119.899 120.400 -0.672 0.000 2.788 297 D HA 0.233 4.876 4.640 0.004 0.000 0.289 297 D C 0.874 176.929 176.300 -0.407 0.000 1.340 297 D CA -0.487 53.065 54.000 -0.746 0.000 0.831 297 D CB 0.033 39.986 40.800 -1.412 0.000 1.103 297 D HN 0.349 nan 8.370 nan 0.000 0.476 298 S N 0.505 116.038 115.700 -0.278 0.000 2.382 298 S HA -0.150 4.323 4.470 0.004 0.000 0.228 298 S C 1.682 176.201 174.600 -0.135 0.000 1.027 298 S CA 0.955 59.046 58.200 -0.181 0.000 0.991 298 S CB 0.139 63.255 63.200 -0.139 0.000 0.823 298 S HN 0.427 nan 8.310 nan 0.000 0.469 299 K N 0.674 120.999 120.400 -0.125 0.000 2.031 299 K HA -0.012 4.311 4.320 0.004 0.000 0.205 299 K C -0.326 176.219 176.600 -0.093 0.000 1.049 299 K CA 1.050 57.285 56.287 -0.087 0.000 0.939 299 K CB 0.164 32.625 32.500 -0.064 0.000 0.717 299 K HN 0.175 nan 8.250 nan 0.000 0.438 300 T N 1.539 116.018 114.554 -0.124 0.000 2.985 300 T HA 0.086 4.438 4.350 0.004 0.000 0.315 300 T C -1.541 173.060 174.700 -0.165 0.000 1.001 300 T CA -0.667 61.364 62.100 -0.114 0.000 1.016 300 T CB 1.551 70.370 68.868 -0.083 0.000 0.993 300 T HN 0.129 nan 8.240 nan 0.000 0.454 301 E N 1.901 122.011 120.200 -0.149 0.000 2.608 301 E HA 0.294 4.647 4.350 0.004 0.000 0.259 301 E C 1.427 177.932 176.600 -0.158 0.000 0.951 301 E CA 1.786 58.084 56.400 -0.171 0.000 0.945 301 E CB -0.301 29.332 29.700 -0.111 0.000 0.916 301 E HN 0.915 nan 8.360 nan 0.000 0.477 302 G N 4.257 112.935 108.800 -0.204 0.000 2.241 302 G HA2 -0.339 3.624 3.960 0.004 0.000 0.244 302 G HA3 -0.339 3.624 3.960 0.004 0.000 0.244 302 G C 0.289 175.157 174.900 -0.053 0.000 0.998 302 G CA 0.421 45.465 45.100 -0.094 0.000 0.621 302 G HN 0.606 nan 8.290 nan 0.000 0.519 303 K N 0.712 121.018 120.400 -0.156 0.000 2.414 303 K HA 0.619 4.942 4.320 0.004 0.000 0.251 303 K C -0.616 175.895 176.600 -0.149 0.000 1.037 303 K CA -0.880 55.372 56.287 -0.060 0.000 0.980 303 K CB -0.014 32.457 32.500 -0.049 0.000 1.280 303 K HN -0.002 nan 8.250 nan 0.000 0.451 304 F N 2.087 122.059 119.950 0.036 0.000 2.412 304 F HA 0.212 4.742 4.527 0.006 0.000 0.348 304 F C 1.083 176.844 175.800 -0.066 0.000 1.102 304 F CA 0.236 58.251 58.000 0.024 0.000 1.196 304 F CB 1.478 40.572 39.000 0.156 0.000 1.144 304 F HN 0.458 nan 8.300 nan 0.000 0.541 305 T N -0.413 114.148 114.554 0.013 0.000 2.883 305 T HA 0.565 4.918 4.350 0.004 0.000 0.296 305 T C -0.952 173.677 174.700 -0.118 0.000 1.117 305 T CA -0.935 61.106 62.100 -0.098 0.000 1.006 305 T CB 0.992 69.851 68.868 -0.015 0.000 1.191 305 T HN 0.236 nan 8.240 nan 0.000 0.508 306 Y N 1.017 121.381 120.300 0.108 0.000 2.281 306 Y HA 0.338 4.890 4.550 0.003 0.000 0.337 306 Y C -1.305 174.637 175.900 0.070 0.000 1.304 306 Y CA -1.821 56.332 58.100 0.088 0.000 1.465 306 Y CB -0.131 38.375 38.460 0.077 0.000 1.350 306 Y HN 0.444 nan 8.280 nan 0.000 0.575 307 P HA -0.202 nan 4.420 nan 0.000 0.217 307 P C 1.312 178.680 177.300 0.113 0.000 1.148 307 P CA 2.557 65.742 63.100 0.141 0.000 0.834 307 P CB -0.087 31.677 31.700 0.107 0.000 0.783 308 T N -5.694 108.940 114.554 0.134 0.000 3.035 308 T HA 0.160 4.512 4.350 0.004 0.000 0.268 308 T C 1.650 176.409 174.700 0.097 0.000 1.109 308 T CA 1.048 63.207 62.100 0.098 0.000 1.119 308 T CB -0.755 68.166 68.868 0.089 0.000 0.900 308 T HN 0.254 nan 8.240 nan 0.000 0.503 309 G N 1.038 109.910 108.800 0.120 0.000 2.201 309 G HA2 -0.224 3.738 3.960 0.004 0.000 0.212 309 G HA3 -0.224 3.738 3.960 0.004 0.000 0.212 309 G C -0.133 174.831 174.900 0.107 0.000 0.994 309 G CA 0.088 45.240 45.100 0.086 0.000 0.644 309 G HN 0.892 nan 8.290 nan 0.000 0.508 310 E N 1.459 121.766 120.200 0.179 0.000 2.392 310 E HA 0.497 4.850 4.350 0.004 0.000 0.264 310 E C 0.430 177.155 176.600 0.208 0.000 1.024 310 E CA 0.098 56.630 56.400 0.220 0.000 0.903 310 E CB 0.376 30.253 29.700 0.295 0.000 0.963 310 E HN 0.184 nan 8.360 nan 0.000 0.432 311 S N 3.136 118.926 115.700 0.149 0.000 2.593 311 S HA 0.168 4.640 4.470 0.004 0.000 0.269 311 S C 0.261 174.924 174.600 0.104 0.000 1.334 311 S CA -0.678 57.572 58.200 0.084 0.000 1.015 311 S CB 0.429 63.683 63.200 0.091 0.000 0.912 311 S HN 0.421 nan 8.310 nan 0.000 0.541 312 L N 2.190 123.403 121.223 -0.016 0.000 2.514 312 L HA 0.044 4.387 4.340 0.004 0.000 0.280 312 L C 1.283 178.296 176.870 0.239 0.000 1.223 312 L CA -0.221 54.638 54.840 0.033 0.000 0.864 312 L CB 0.087 42.182 42.059 0.060 0.000 1.118 312 L HN 0.644 nan 8.230 nan 0.000 0.494 313 V N 0.420 120.568 119.914 0.391 0.000 3.528 313 V HA 0.257 4.380 4.120 0.004 0.000 0.294 313 V C -0.287 175.989 176.094 0.303 0.000 1.404 313 V CA -0.127 62.350 62.300 0.294 0.000 1.065 313 V CB -0.373 31.611 31.823 0.268 0.000 0.904 313 V HN 0.713 nan 8.190 nan 0.000 0.435 314 Y N 0.649 121.043 120.300 0.156 0.000 2.521 314 Y HA 0.656 5.208 4.550 0.002 0.000 0.328 314 Y C -0.913 174.934 175.900 -0.087 0.000 1.151 314 Y CA -0.087 58.036 58.100 0.039 0.000 1.054 314 Y CB 1.622 40.126 38.460 0.074 0.000 1.338 314 Y HN 0.262 nan 8.280 nan 0.000 0.453 315 S N 3.213 118.131 115.700 -1.302 0.000 2.579 315 S HA 0.541 5.013 4.470 0.004 0.000 0.272 315 S C -1.564 171.769 174.600 -2.113 0.000 1.141 315 S CA -0.869 56.267 58.200 -1.773 0.000 0.843 315 S CB 1.961 64.600 63.200 -0.935 0.000 1.122 315 S HN 0.712 nan 8.310 nan 0.000 0.468 316 N N 0.121 117.280 118.700 -2.569 0.000 2.628 316 N HA 0.303 5.045 4.740 0.004 0.000 0.299 316 N C -1.731 173.152 175.510 -1.045 0.000 1.834 316 N CA -0.510 51.615 53.050 -1.541 0.000 0.871 316 N CB 0.130 37.843 38.487 -1.291 0.000 1.377 316 N HN 0.726 nan 8.380 nan 0.000 0.493 317 W N 1.721 122.661 121.300 -0.599 0.000 2.257 317 W HA 0.340 5.003 4.660 0.005 0.000 0.337 317 W C 1.143 177.582 176.519 -0.134 0.000 1.321 317 W CA -0.676 56.525 57.345 -0.240 0.000 1.267 317 W CB 0.448 29.800 29.460 -0.179 0.000 1.187 317 W HN 0.172 nan 8.180 nan 0.000 0.565 318 A N 5.330 128.305 122.820 0.258 0.000 2.406 318 A HA 0.357 4.680 4.320 0.004 0.000 0.243 318 A C -2.179 175.497 177.584 0.153 0.000 1.082 318 A CA -1.321 50.835 52.037 0.200 0.000 0.786 318 A CB -0.441 18.744 19.000 0.310 0.000 1.029 318 A HN 0.421 nan 8.150 nan 0.000 0.495 319 P HA 0.239 nan 4.420 nan 0.000 0.262 319 P C 0.933 178.263 177.300 0.051 0.000 1.182 319 P CA 1.989 65.124 63.100 0.057 0.000 0.761 319 P CB 0.503 32.226 31.700 0.039 0.000 0.795 320 G N 1.358 110.169 108.800 0.018 0.000 2.176 320 G HA2 -0.178 3.785 3.960 0.004 0.000 0.253 320 G HA3 -0.178 3.785 3.960 0.004 0.000 0.253 320 G C 0.039 174.919 174.900 -0.033 0.000 0.979 320 G CA -0.284 44.813 45.100 -0.005 0.000 0.641 320 G HN 0.512 nan 8.290 nan 0.000 0.530 321 E N 1.044 121.226 120.200 -0.030 0.000 2.212 321 E HA 0.543 4.895 4.350 0.004 0.000 0.270 321 E C -2.481 173.826 176.600 -0.488 0.000 0.956 321 E CA -1.947 54.374 56.400 -0.132 0.000 0.825 321 E CB 2.030 31.792 29.700 0.104 0.000 1.167 321 E HN 0.251 nan 8.360 nan 0.000 0.400 322 P HA 0.184 nan 4.420 nan 0.000 0.285 322 P C -0.131 176.989 177.300 -0.301 0.000 1.259 322 P CA -0.351 62.331 63.100 -0.696 0.000 0.794 322 P CB 0.736 31.767 31.700 -1.116 0.000 0.940 323 N N 0.595 119.210 118.700 -0.141 0.000 2.184 323 N HA -0.009 4.733 4.740 0.004 0.000 0.206 323 N C 0.140 175.630 175.510 -0.033 0.000 1.151 323 N CA -0.182 52.823 53.050 -0.074 0.000 0.878 323 N CB -0.682 37.781 38.487 -0.039 0.000 1.014 323 N HN 0.252 nan 8.380 nan 0.000 0.512 324 D N 0.908 121.302 120.400 -0.010 0.000 2.686 324 D HA -0.236 4.407 4.640 0.004 0.000 0.235 324 D C -0.951 175.355 176.300 0.009 0.000 1.160 324 D CA 0.693 54.700 54.000 0.012 0.000 0.645 324 D CB -1.263 39.533 40.800 -0.006 0.000 1.039 324 D HN 0.480 nan 8.370 nan 0.000 0.423 325 D N -0.501 119.911 120.400 0.019 0.000 2.488 325 D HA 0.275 4.918 4.640 0.004 0.000 0.238 325 D C 1.641 177.954 176.300 0.021 0.000 1.138 325 D CA 1.568 55.579 54.000 0.020 0.000 0.873 325 D CB 0.371 41.190 40.800 0.031 0.000 1.183 325 D HN 0.584 nan 8.370 nan 0.000 0.458 326 G N 2.445 111.254 108.800 0.014 0.000 2.205 326 G HA2 -0.275 3.688 3.960 0.004 0.000 0.261 326 G HA3 -0.275 3.688 3.960 0.004 0.000 0.261 326 G C 1.006 175.910 174.900 0.007 0.000 0.980 326 G CA 0.446 45.554 45.100 0.014 0.000 0.632 326 G HN 1.468 nan 8.290 nan 0.000 0.533 327 G N -1.250 107.552 108.800 0.003 0.000 2.143 327 G HA2 0.157 4.120 3.960 0.004 0.000 0.248 327 G HA3 0.157 4.120 3.960 0.004 0.000 0.248 327 G C 0.544 175.440 174.900 -0.007 0.000 0.991 327 G CA 1.503 46.600 45.100 -0.005 0.000 0.689 327 G HN 2.497 nan 8.290 nan 0.000 0.522 328 S N -1.107 114.594 115.700 0.002 0.000 2.680 328 S HA 0.509 4.982 4.470 0.004 0.000 0.153 328 S C -0.729 173.880 174.600 0.015 0.000 1.224 328 S CA -0.454 57.745 58.200 -0.001 0.000 1.197 328 S CB 0.644 63.845 63.200 0.001 0.000 1.634 328 S HN 0.380 nan 8.310 nan 0.000 0.422 329 E N 1.197 121.411 120.200 0.025 0.000 2.437 329 E HA 0.286 4.639 4.350 0.004 0.000 0.238 329 E C -0.939 175.708 176.600 0.078 0.000 0.969 329 E CA -0.507 55.931 56.400 0.063 0.000 0.759 329 E CB 1.033 30.786 29.700 0.088 0.000 1.283 329 E HN 0.294 nan 8.360 nan 0.000 0.416 330 D N 0.844 121.251 120.400 0.012 0.000 2.398 330 D HA 0.093 4.736 4.640 0.004 0.000 0.210 330 D C 0.175 176.463 176.300 -0.021 0.000 1.094 330 D CA 0.085 54.052 54.000 -0.055 0.000 0.839 330 D CB 0.348 41.046 40.800 -0.170 0.000 0.963 330 D HN 0.234 nan 8.370 nan 0.000 0.506 331 c N 0.008 118.609 118.600 0.002 0.000 2.423 331 c HA 0.732 5.304 4.570 0.004 0.000 0.378 331 c C 0.125 174.315 174.090 0.168 0.000 1.244 331 c CA -0.632 55.640 56.329 -0.096 0.000 1.978 331 c CB 2.149 44.432 42.510 -0.378 0.000 2.252 331 c HN -0.075 nan 8.230 nan 0.000 0.526 332 V N 1.385 121.374 119.914 0.125 0.000 2.709 332 V HA 0.525 4.648 4.120 0.004 0.000 0.308 332 V C -0.524 175.564 176.094 -0.010 0.000 1.062 332 V CA -0.445 61.862 62.300 0.012 0.000 0.901 332 V CB 1.736 33.400 31.823 -0.264 0.000 1.003 332 V HN 1.003 nan 8.190 nan 0.000 0.425 333 E N 4.234 124.323 120.200 -0.185 0.000 2.277 333 E HA 0.761 5.114 4.350 0.004 0.000 0.266 333 E C -1.202 175.091 176.600 -0.511 0.000 0.901 333 E CA -0.854 55.349 56.400 -0.329 0.000 0.782 333 E CB 3.201 32.678 29.700 -0.372 0.000 1.228 333 E HN 0.623 nan 8.360 nan 0.000 0.424 334 I N 2.783 123.093 120.570 -0.433 0.000 2.378 334 I HA 0.368 4.540 4.170 0.004 0.000 0.291 334 I C -1.230 174.775 176.117 -0.187 0.000 0.992 334 I CA -0.956 60.146 61.300 -0.329 0.000 1.154 334 I CB 0.517 38.375 38.000 -0.237 0.000 1.315 334 I HN 0.516 nan 8.210 nan 0.000 0.448 335 F N 3.737 123.701 119.950 0.023 0.000 2.368 335 F HA 0.225 4.753 4.527 0.002 0.000 0.308 335 F C 2.115 177.917 175.800 0.002 0.000 1.198 335 F CA -0.449 57.554 58.000 0.006 0.000 1.130 335 F CB 0.422 39.438 39.000 0.027 0.000 1.300 335 F HN 0.573 nan 8.300 nan 0.000 0.537 336 T N -2.459 112.228 114.554 0.223 0.000 3.007 336 T HA -0.171 4.182 4.350 0.004 0.000 0.270 336 T C 0.978 175.737 174.700 0.099 0.000 1.107 336 T CA 1.220 63.383 62.100 0.104 0.000 1.118 336 T CB -0.731 68.169 68.868 0.054 0.000 0.889 336 T HN 0.555 nan 8.240 nan 0.000 0.506 337 N N 1.063 119.847 118.700 0.140 0.000 2.322 337 N HA 0.278 5.021 4.740 0.004 0.000 0.194 337 N C 1.530 177.116 175.510 0.126 0.000 1.126 337 N CA 0.460 53.575 53.050 0.109 0.000 0.845 337 N CB -0.370 38.171 38.487 0.090 0.000 0.976 337 N HN 0.554 nan 8.380 nan 0.000 0.475 338 G N -0.546 108.346 108.800 0.153 0.000 2.234 338 G HA2 -0.307 3.656 3.960 0.004 0.000 0.260 338 G HA3 -0.307 3.656 3.960 0.004 0.000 0.260 338 G C 0.018 175.032 174.900 0.191 0.000 0.987 338 G CA 0.357 45.546 45.100 0.148 0.000 0.625 338 G HN 0.371 nan 8.290 nan 0.000 0.532 339 K N -0.175 120.350 120.400 0.209 0.000 2.168 339 K HA 0.405 4.728 4.320 0.004 0.000 0.258 339 K C 0.066 176.807 176.600 0.235 0.000 1.010 339 K CA -0.355 56.038 56.287 0.177 0.000 0.929 339 K CB 0.499 33.138 32.500 0.231 0.000 0.998 339 K HN 0.239 nan 8.250 nan 0.000 0.479 340 W N 0.516 121.696 121.300 -0.200 0.000 2.516 340 W HA 0.348 5.012 4.660 0.006 0.000 0.343 340 W C 0.344 176.779 176.519 -0.140 0.000 1.094 340 W CA -0.757 56.371 57.345 -0.361 0.000 1.250 340 W CB 0.132 29.189 29.460 -0.670 0.000 1.308 340 W HN 0.523 nan 8.180 nan 0.000 0.588 341 N N 1.439 120.143 118.700 0.006 0.000 2.369 341 N HA 0.144 4.886 4.740 0.004 0.000 0.287 341 N C -1.526 174.086 175.510 0.169 0.000 1.067 341 N CA -0.484 52.642 53.050 0.128 0.000 0.888 341 N CB 1.259 39.707 38.487 -0.064 0.000 1.616 341 N HN 0.332 nan 8.380 nan 0.000 0.482 342 D N 1.383 121.919 120.400 0.227 0.000 2.350 342 D HA 0.322 4.965 4.640 0.004 0.000 0.249 342 D C -0.198 176.188 176.300 0.143 0.000 1.119 342 D CA -0.035 54.076 54.000 0.186 0.000 0.886 342 D CB 1.362 42.263 40.800 0.168 0.000 1.195 342 D HN 0.492 nan 8.370 nan 0.000 0.437 343 R N 0.787 121.384 120.500 0.161 0.000 2.771 343 R HA 0.629 4.972 4.340 0.004 0.000 0.274 343 R C -1.352 175.050 176.300 0.170 0.000 0.987 343 R CA -0.793 55.400 56.100 0.154 0.000 0.908 343 R CB 1.644 32.029 30.300 0.142 0.000 1.213 343 R HN 0.506 nan 8.270 nan 0.000 0.468 344 A N 2.230 125.134 122.820 0.141 0.000 2.524 344 A HA 0.115 4.438 4.320 0.004 0.000 0.250 344 A C 0.976 178.661 177.584 0.169 0.000 1.078 344 A CA -0.097 52.008 52.037 0.114 0.000 0.761 344 A CB -0.454 18.603 19.000 0.094 0.000 1.012 344 A HN 0.990 nan 8.150 nan 0.000 0.500 345 c N 2.388 121.024 118.600 0.059 0.000 2.409 345 c HA -0.069 4.503 4.570 0.004 0.000 0.284 345 c C 2.529 176.698 174.090 0.132 0.000 1.354 345 c CA 1.112 57.435 56.329 -0.010 0.000 1.787 345 c CB -1.429 40.975 42.510 -0.178 0.000 1.900 345 c HN 0.994 nan 8.230 nan 0.000 0.520 346 G N -0.008 108.875 108.800 0.139 0.000 2.650 346 G HA2 -0.009 3.953 3.960 0.004 0.000 0.214 346 G HA3 -0.009 3.953 3.960 0.004 0.000 0.214 346 G C 0.612 175.630 174.900 0.195 0.000 1.136 346 G CA 0.208 45.395 45.100 0.144 0.000 0.789 346 G HN 0.464 nan 8.290 nan 0.000 0.536 347 E N 0.598 120.953 120.200 0.259 0.000 2.392 347 E HA 0.253 4.605 4.350 0.004 0.000 0.259 347 E C -0.164 176.614 176.600 0.298 0.000 1.108 347 E CA 0.102 56.636 56.400 0.222 0.000 0.916 347 E CB 0.848 30.647 29.700 0.164 0.000 0.989 347 E HN 0.185 nan 8.360 nan 0.000 0.432 348 K N 2.145 122.640 120.400 0.158 0.000 2.213 348 K HA 0.405 4.728 4.320 0.004 0.000 0.270 348 K C 0.114 176.700 176.600 -0.022 0.000 1.002 348 K CA -0.643 55.736 56.287 0.153 0.000 0.868 348 K CB 1.260 33.831 32.500 0.117 0.000 1.093 348 K HN 0.107 nan 8.250 nan 0.000 0.454 349 R N 1.547 121.991 120.500 -0.093 0.000 2.836 349 R HA 0.345 4.687 4.340 0.004 0.000 0.269 349 R C -0.872 175.379 176.300 -0.082 0.000 1.010 349 R CA -1.365 54.555 56.100 -0.299 0.000 0.930 349 R CB 0.914 30.628 30.300 -0.977 0.000 1.218 349 R HN 0.438 nan 8.270 nan 0.000 0.473 350 L N 1.352 122.517 121.223 -0.097 0.000 2.540 350 L HA 0.031 4.374 4.340 0.004 0.000 0.276 350 L C -0.530 176.317 176.870 -0.038 0.000 1.212 350 L CA 0.438 55.244 54.840 -0.057 0.000 0.893 350 L CB 0.509 42.521 42.059 -0.078 0.000 1.138 350 L HN 0.268 nan 8.230 nan 0.000 0.491 351 V N 6.489 126.355 119.914 -0.080 0.000 2.385 351 V HA 0.350 4.473 4.120 0.004 0.000 0.269 351 V C -0.140 175.882 176.094 -0.120 0.000 1.043 351 V CA -0.420 61.830 62.300 -0.083 0.000 0.906 351 V CB 1.091 32.814 31.823 -0.167 0.000 0.995 351 V HN 0.537 nan 8.190 nan 0.000 0.467 352 V N 4.748 124.625 119.914 -0.062 0.000 2.525 352 V HA 0.420 4.542 4.120 0.004 0.000 0.299 352 V C -0.144 175.941 176.094 -0.014 0.000 1.034 352 V CA -0.486 61.788 62.300 -0.044 0.000 0.863 352 V CB 1.727 33.501 31.823 -0.082 0.000 0.999 352 V HN 0.951 nan 8.190 nan 0.000 0.423 353 c N 3.703 122.304 118.600 0.003 0.000 2.399 353 c HA 0.791 5.364 4.570 0.004 0.000 0.348 353 c C 0.191 174.208 174.090 -0.121 0.000 1.183 353 c CA -0.731 55.517 56.329 -0.134 0.000 2.023 353 c CB 1.250 43.580 42.510 -0.300 0.000 2.361 353 c HN 1.015 nan 8.230 nan 0.000 0.521 354 E N 0.522 120.521 120.200 -0.335 0.000 2.238 354 E HA 0.785 5.138 4.350 0.004 0.000 0.267 354 E C -1.643 174.570 176.600 -0.644 0.000 0.887 354 E CA -0.339 55.888 56.400 -0.289 0.000 0.769 354 E CB 1.333 30.938 29.700 -0.159 0.000 1.187 354 E HN 0.527 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.899 119.950 -0.085 0.000 2.286 355 F HA 0.000 4.529 4.527 0.004 0.000 0.279 355 F CA 0.000 57.963 58.000 -0.061 0.000 1.383 355 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574