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 2irf_1_H DATA FIRST_RESID 205 DATA SEQUENCE RMRMRPWLEE QINSNTIPGL KWLNKEKKIF QIPWMHAARH GWDVEKDAPL DATA SEQUENCE FRNWAIHTGK HQPGIDKPDP KTWKANFRCA MNSLPDIEEV KDRSIKKGNN DATA SEQUENCE AFRVYRMLP 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 205 R HA 0.000 nan 4.340 nan 0.000 0.208 205 R C 0.000 176.375 176.300 0.125 0.000 0.893 205 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 205 R CB 0.000 30.208 30.300 -0.154 0.000 0.687 206 M N 4.564 124.332 119.600 0.281 0.000 2.238 206 M HA 0.223 4.703 4.480 -0.000 0.000 0.350 206 M C -0.009 176.528 176.300 0.395 0.000 1.321 206 M CA 0.105 55.604 55.300 0.332 0.000 1.097 206 M CB 0.438 33.263 32.600 0.374 0.000 1.713 206 M HN 0.430 nan 8.290 nan 0.000 0.455 207 R N 3.833 124.502 120.500 0.281 0.000 2.707 207 R HA 0.055 4.395 4.340 -0.000 0.000 0.270 207 R C 0.857 177.352 176.300 0.325 0.000 1.083 207 R CA -0.127 56.138 56.100 0.273 0.000 1.182 207 R CB -0.046 30.353 30.300 0.166 0.000 1.084 207 R HN 0.949 nan 8.270 nan 0.000 0.528 208 M N 1.377 121.116 119.600 0.232 0.000 2.108 208 M HA -0.224 4.256 4.480 -0.000 0.000 0.261 208 M C 2.194 178.532 176.300 0.064 0.000 1.066 208 M CA 1.859 57.132 55.300 -0.044 0.000 1.107 208 M CB -0.079 32.194 32.600 -0.545 0.000 1.356 208 M HN 0.483 nan 8.290 nan 0.000 0.406 209 R N 0.164 120.697 120.500 0.055 0.000 2.070 209 R HA -0.105 4.234 4.340 -0.000 0.000 0.232 209 R C -0.902 175.450 176.300 0.087 0.000 1.138 209 R CA 1.854 57.988 56.100 0.056 0.000 0.936 209 R CB -1.504 28.831 30.300 0.057 0.000 0.839 209 R HN 0.309 nan 8.270 nan 0.000 0.429 210 P HA -0.158 nan 4.420 nan 0.000 0.223 210 P C 0.893 178.260 177.300 0.112 0.000 1.151 210 P CA 0.886 64.047 63.100 0.103 0.000 0.787 210 P CB -0.342 31.424 31.700 0.111 0.000 0.788 211 W N 0.816 122.109 121.300 -0.010 0.000 2.381 211 W HA -0.058 4.602 4.660 -0.000 0.000 0.301 211 W C 2.217 178.693 176.519 -0.071 0.000 1.205 211 W CA 0.907 58.229 57.345 -0.038 0.000 1.285 211 W CB -0.891 28.578 29.460 0.015 0.000 1.133 211 W HN -0.243 nan 8.180 nan 0.000 0.521 212 L N 0.659 121.930 121.223 0.081 0.000 2.046 212 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 212 L C 2.481 179.109 176.870 -0.403 0.000 1.077 212 L CA 1.861 56.585 54.840 -0.194 0.000 0.747 212 L CB -0.593 41.431 42.059 -0.057 0.000 0.896 212 L HN 0.050 nan 8.230 nan 0.000 0.432 213 E N -0.436 119.615 120.200 -0.249 0.000 2.085 213 E HA -0.318 4.032 4.350 -0.000 0.000 0.194 213 E C 1.943 178.434 176.600 -0.182 0.000 0.994 213 E CA 1.498 57.796 56.400 -0.171 0.000 0.801 213 E CB -0.014 29.713 29.700 0.044 0.000 0.743 213 E HN 0.501 nan 8.360 nan 0.000 0.453 214 E N 0.465 120.531 120.200 -0.222 0.000 2.077 214 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 214 E C 2.202 178.598 176.600 -0.339 0.000 0.989 214 E CA 0.883 57.143 56.400 -0.234 0.000 0.800 214 E CB 0.220 29.774 29.700 -0.243 0.000 0.746 214 E HN 0.141 nan 8.360 nan 0.000 0.452 215 Q N 0.188 119.663 119.800 -0.542 0.000 2.050 215 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 215 Q C 2.393 178.148 176.000 -0.409 0.000 0.980 215 Q CA 1.248 56.721 55.803 -0.551 0.000 0.840 215 Q CB -0.215 28.050 28.738 -0.789 0.000 0.898 215 Q HN 0.464 nan 8.270 nan 0.000 0.424 216 I N 1.299 121.585 120.570 -0.473 0.000 2.226 216 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 216 I C 1.826 177.757 176.117 -0.310 0.000 1.100 216 I CA 0.913 61.895 61.300 -0.529 0.000 1.374 216 I CB -0.375 36.999 38.000 -1.043 0.000 1.057 216 I HN 0.147 nan 8.210 nan 0.000 0.413 217 N N 0.620 119.222 118.700 -0.163 0.000 2.331 217 N HA -0.123 4.617 4.740 -0.000 0.000 0.180 217 N C 2.041 177.520 175.510 -0.051 0.000 1.019 217 N CA 1.630 54.679 53.050 -0.001 0.000 0.881 217 N CB -0.292 38.232 38.487 0.062 0.000 0.972 217 N HN 0.399 nan 8.380 nan 0.000 0.435 218 S N 0.713 116.343 115.700 -0.116 0.000 2.442 218 S HA -0.090 4.380 4.470 -0.000 0.000 0.236 218 S C 0.639 175.185 174.600 -0.090 0.000 1.007 218 S CA 0.327 58.464 58.200 -0.105 0.000 0.965 218 S CB -0.252 62.862 63.200 -0.144 0.000 0.773 218 S HN 0.227 nan 8.310 nan 0.000 0.504 219 N N 1.277 119.915 118.700 -0.103 0.000 2.727 219 N HA -0.129 4.611 4.740 -0.000 0.000 0.249 219 N C 0.402 175.860 175.510 -0.087 0.000 1.048 219 N CA 1.299 54.298 53.050 -0.085 0.000 0.714 219 N CB -1.767 36.692 38.487 -0.048 0.000 0.959 219 N HN 0.916 nan 8.380 nan 0.000 0.544 220 T N -4.065 110.422 114.554 -0.111 0.000 3.003 220 T HA 0.283 4.633 4.350 -0.000 0.000 0.261 220 T C 0.636 175.267 174.700 -0.115 0.000 1.003 220 T CA -0.122 61.917 62.100 -0.102 0.000 0.917 220 T CB 0.767 69.574 68.868 -0.101 0.000 1.084 220 T HN 0.082 nan 8.240 nan 0.000 0.522 221 I N 3.361 123.848 120.570 -0.138 0.000 2.312 221 I HA 0.424 4.594 4.170 -0.000 0.000 0.290 221 I C -2.722 173.319 176.117 -0.128 0.000 1.008 221 I CA -3.277 57.933 61.300 -0.149 0.000 1.226 221 I CB 0.918 38.803 38.000 -0.191 0.000 1.371 221 I HN -0.076 nan 8.210 nan 0.000 0.468 222 P HA 0.186 nan 4.420 nan 0.000 0.262 222 P C 0.960 178.209 177.300 -0.085 0.000 1.199 222 P CA 0.632 63.676 63.100 -0.094 0.000 0.763 222 P CB 0.544 32.187 31.700 -0.095 0.000 0.790 223 G N 2.632 111.390 108.800 -0.070 0.000 2.253 223 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.251 223 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.251 223 G C -0.083 174.788 174.900 -0.049 0.000 0.998 223 G CA -0.191 44.876 45.100 -0.056 0.000 0.621 223 G HN 0.582 nan 8.290 nan 0.000 0.524 224 L N 2.239 123.419 121.223 -0.072 0.000 2.363 224 L HA 0.668 5.008 4.340 -0.000 0.000 0.286 224 L C 0.438 177.234 176.870 -0.124 0.000 1.106 224 L CA -0.089 54.706 54.840 -0.075 0.000 0.859 224 L CB -0.134 41.844 42.059 -0.135 0.000 1.223 224 L HN 0.514 nan 8.230 nan 0.000 0.446 225 K N 2.683 123.034 120.400 -0.083 0.000 2.533 225 K HA 0.452 4.772 4.320 -0.000 0.000 0.272 225 K C -1.548 175.048 176.600 -0.008 0.000 0.985 225 K CA -0.958 55.272 56.287 -0.094 0.000 0.876 225 K CB 0.690 33.181 32.500 -0.014 0.000 1.452 225 K HN 0.269 nan 8.250 nan 0.000 0.439 226 W N 1.813 123.168 121.300 0.092 0.000 2.272 226 W HA 0.295 4.955 4.660 -0.000 0.000 0.318 226 W C 0.902 177.475 176.519 0.090 0.000 1.255 226 W CA -0.706 56.719 57.345 0.134 0.000 1.200 226 W CB 0.720 30.225 29.460 0.076 0.000 1.170 226 W HN 0.420 nan 8.180 nan 0.000 0.549 227 L N 2.221 123.659 121.223 0.358 0.000 2.354 227 L HA 0.109 4.449 4.340 -0.000 0.000 0.212 227 L C 0.701 177.675 176.870 0.173 0.000 1.091 227 L CA 0.583 55.540 54.840 0.196 0.000 0.828 227 L CB -0.138 42.008 42.059 0.146 0.000 0.973 227 L HN 0.469 nan 8.230 nan 0.000 0.461 228 N N 0.109 118.941 118.700 0.219 0.000 2.747 228 N HA 0.045 4.785 4.740 -0.000 0.000 0.262 228 N C 0.190 175.736 175.510 0.059 0.000 1.261 228 N CA -0.058 53.059 53.050 0.111 0.000 0.809 228 N CB 1.291 39.830 38.487 0.086 0.000 1.450 228 N HN -0.078 nan 8.380 nan 0.000 0.560 229 K N 1.488 121.837 120.400 -0.085 0.000 2.097 229 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 229 K C 1.306 177.618 176.600 -0.480 0.000 1.049 229 K CA 1.084 57.050 56.287 -0.535 0.000 0.933 229 K CB 0.243 32.372 32.500 -0.617 0.000 0.717 229 K HN 0.527 nan 8.250 nan 0.000 0.442 230 E N 0.977 121.033 120.200 -0.240 0.000 2.077 230 E HA -0.192 4.157 4.350 -0.000 0.000 0.193 230 E C 1.083 177.604 176.600 -0.131 0.000 0.989 230 E CA 1.310 57.605 56.400 -0.176 0.000 0.800 230 E CB 0.168 29.808 29.700 -0.100 0.000 0.746 230 E HN 0.236 nan 8.360 nan 0.000 0.452 231 K N 0.294 120.652 120.400 -0.071 0.000 2.444 231 K HA 0.044 4.364 4.320 -0.000 0.000 0.193 231 K C 0.045 176.673 176.600 0.045 0.000 1.024 231 K CA 0.034 56.318 56.287 -0.005 0.000 1.077 231 K CB 0.225 32.742 32.500 0.029 0.000 0.833 231 K HN 0.049 nan 8.250 nan 0.000 0.517 232 K N 0.840 121.225 120.400 -0.024 0.000 3.071 232 K HA -0.188 4.131 4.320 -0.000 0.000 0.265 232 K C -0.643 176.319 176.600 0.604 0.000 1.060 232 K CA 0.549 56.925 56.287 0.148 0.000 0.767 232 K CB -1.649 30.946 32.500 0.159 0.000 1.241 232 K HN 0.264 nan 8.250 nan 0.000 0.486 233 I N 1.615 122.491 120.570 0.510 0.000 2.353 233 I HA 0.445 4.615 4.170 -0.000 0.000 0.293 233 I C 0.305 176.812 176.117 0.650 0.000 0.992 233 I CA -0.886 60.686 61.300 0.454 0.000 1.268 233 I CB 0.523 38.658 38.000 0.226 0.000 1.387 233 I HN 0.039 nan 8.210 nan 0.000 0.478 234 F N 3.565 123.692 119.950 0.296 0.000 2.664 234 F HA 0.673 5.200 4.527 -0.000 0.000 0.317 234 F C -1.161 174.726 175.800 0.145 0.000 1.108 234 F CA -1.155 56.936 58.000 0.152 0.000 0.957 234 F CB 1.255 40.151 39.000 -0.173 0.000 1.365 234 F HN 0.476 nan 8.300 nan 0.000 0.475 235 Q N 1.545 121.447 119.800 0.169 0.000 2.353 235 Q HA 0.774 5.114 4.340 -0.000 0.000 0.268 235 Q C -1.711 174.441 176.000 0.252 0.000 1.045 235 Q CA -0.833 55.063 55.803 0.155 0.000 0.811 235 Q CB 2.895 31.690 28.738 0.094 0.000 1.305 235 Q HN 0.790 nan 8.270 nan 0.000 0.447 236 I N 2.783 123.562 120.570 0.348 0.000 2.378 236 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 236 I C -2.311 174.091 176.117 0.475 0.000 0.992 236 I CA -2.820 58.725 61.300 0.409 0.000 1.154 236 I CB 1.983 40.354 38.000 0.618 0.000 1.315 236 I HN 0.457 nan 8.210 nan 0.000 0.448 237 P HA -0.091 nan 4.420 nan 0.000 0.263 237 P C -0.538 177.054 177.300 0.485 0.000 1.195 237 P CA 0.196 63.484 63.100 0.314 0.000 0.762 237 P CB 0.261 32.022 31.700 0.102 0.000 0.799 238 W N 5.836 127.310 121.300 0.290 0.000 1.433 238 W HA 0.301 4.961 4.660 -0.000 0.000 0.307 238 W C -0.654 176.029 176.519 0.273 0.000 0.846 238 W CA -0.513 57.026 57.345 0.323 0.000 2.535 238 W CB 0.355 29.977 29.460 0.269 0.000 1.570 238 W HN 0.306 nan 8.180 nan 0.000 0.544 239 M N 1.825 121.658 119.600 0.388 0.000 2.239 239 M HA 0.026 4.506 4.480 -0.000 0.000 0.348 239 M C 0.591 177.062 176.300 0.285 0.000 1.239 239 M CA 0.631 56.142 55.300 0.352 0.000 1.114 239 M CB 0.492 33.311 32.600 0.364 0.000 1.641 239 M HN -0.005 nan 8.290 nan 0.000 0.453 240 H N 3.941 123.090 119.070 0.131 0.000 2.929 240 H HA 0.117 4.673 4.556 -0.000 0.000 0.317 240 H C 0.428 175.631 175.328 -0.209 0.000 1.031 240 H CA 0.826 56.861 56.048 -0.022 0.000 1.466 240 H CB 1.151 30.916 29.762 0.004 0.000 1.482 240 H HN 0.904 nan 8.280 nan 0.000 0.561 241 A N 4.389 126.823 122.820 -0.642 0.000 2.178 241 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 241 A C 2.090 179.289 177.584 -0.642 0.000 1.157 241 A CA 1.268 52.498 52.037 -1.345 0.000 0.689 241 A CB -0.239 17.796 19.000 -1.609 0.000 0.787 241 A HN 0.743 nan 8.150 nan 0.000 0.465 242 A N -0.881 121.938 122.820 -0.001 0.000 2.220 242 A HA 0.261 4.581 4.320 -0.000 0.000 0.211 242 A C 1.273 178.912 177.584 0.091 0.000 1.176 242 A CA -0.015 52.061 52.037 0.065 0.000 0.834 242 A CB -0.158 18.928 19.000 0.143 0.000 0.868 242 A HN 0.473 nan 8.150 nan 0.000 0.488 243 R N 0.303 120.888 120.500 0.141 0.000 2.543 243 R HA 0.145 4.485 4.340 -0.000 0.000 0.277 243 R C -0.299 176.127 176.300 0.209 0.000 1.074 243 R CA -0.402 55.780 56.100 0.137 0.000 1.076 243 R CB 0.101 30.489 30.300 0.147 0.000 0.993 243 R HN 0.452 nan 8.270 nan 0.000 0.459 244 H N 1.959 121.089 119.070 0.100 0.000 2.929 244 H HA 0.186 4.742 4.556 -0.000 0.000 0.317 244 H C 0.922 176.329 175.328 0.131 0.000 1.031 244 H CA 1.673 57.786 56.048 0.109 0.000 1.466 244 H CB 0.817 30.620 29.762 0.068 0.000 1.482 244 H HN 0.828 nan 8.280 nan 0.000 0.561 245 G N 3.423 112.027 108.800 -0.327 0.000 2.284 245 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.201 245 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.201 245 G C 0.057 174.953 174.900 -0.006 0.000 0.998 245 G CA -0.182 44.791 45.100 -0.211 0.000 0.651 245 G HN 0.706 nan 8.290 nan 0.000 0.489 246 W N 2.622 123.883 121.300 -0.064 0.000 2.253 246 W HA 0.538 5.198 4.660 -0.000 0.000 0.322 246 W C -0.100 176.405 176.519 -0.022 0.000 1.342 246 W CA 0.589 57.926 57.345 -0.014 0.000 1.218 246 W CB 0.764 30.240 29.460 0.026 0.000 1.205 246 W HN 0.286 nan 8.180 nan 0.000 0.551 247 D N 4.491 124.397 120.400 -0.825 0.000 2.879 247 D HA 0.095 4.735 4.640 -0.000 0.000 0.236 247 D C 0.168 175.690 176.300 -1.297 0.000 1.171 247 D CA -0.749 52.752 54.000 -0.831 0.000 0.868 247 D CB 2.095 42.667 40.800 -0.379 0.000 1.598 247 D HN 0.258 nan 8.370 nan 0.000 0.497 248 V N 3.188 122.439 119.914 -1.105 0.000 2.287 248 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 248 V C 1.593 177.486 176.094 -0.336 0.000 1.053 248 V CA 2.012 63.913 62.300 -0.665 0.000 1.027 248 V CB -0.418 31.287 31.823 -0.197 0.000 0.646 248 V HN 0.635 nan 8.190 nan 0.000 0.447 249 E N -0.042 120.002 120.200 -0.260 0.000 2.150 249 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 249 E C 2.115 178.600 176.600 -0.192 0.000 0.985 249 E CA 1.678 57.979 56.400 -0.166 0.000 0.814 249 E CB -0.230 29.397 29.700 -0.121 0.000 0.752 249 E HN 0.725 nan 8.360 nan 0.000 0.466 250 K N 0.484 120.728 120.400 -0.260 0.000 2.128 250 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 250 K C 1.217 177.680 176.600 -0.229 0.000 1.050 250 K CA 1.127 57.281 56.287 -0.221 0.000 0.966 250 K CB 0.354 32.729 32.500 -0.207 0.000 0.759 250 K HN -0.064 nan 8.250 nan 0.000 0.454 251 D N -0.447 119.754 120.400 -0.332 0.000 2.388 251 D HA 0.043 4.683 4.640 -0.000 0.000 0.208 251 D C 0.791 177.013 176.300 -0.129 0.000 1.035 251 D CA 0.488 54.365 54.000 -0.206 0.000 0.875 251 D CB 0.816 41.510 40.800 -0.177 0.000 0.984 251 D HN 0.251 nan 8.370 nan 0.000 0.508 252 A N 1.792 124.546 122.820 -0.110 0.000 2.535 252 A HA 0.187 4.507 4.320 -0.000 0.000 0.273 252 A C -1.004 176.556 177.584 -0.039 0.000 1.267 252 A CA -0.431 51.648 52.037 0.070 0.000 0.940 252 A CB 0.095 19.368 19.000 0.455 0.000 1.101 252 A HN 0.023 nan 8.150 nan 0.000 0.521 253 P HA -0.144 nan 4.420 nan 0.000 0.217 253 P C 1.586 178.780 177.300 -0.177 0.000 1.151 253 P CA 0.669 63.684 63.100 -0.142 0.000 0.828 253 P CB 0.129 31.742 31.700 -0.145 0.000 0.788 254 L N -0.614 120.399 121.223 -0.351 0.000 2.027 254 L HA -0.082 4.258 4.340 -0.000 0.000 0.206 254 L C 2.386 179.176 176.870 -0.133 0.000 1.074 254 L CA 1.913 56.567 54.840 -0.311 0.000 0.745 254 L CB -1.558 40.166 42.059 -0.559 0.000 0.898 254 L HN -0.244 nan 8.230 nan 0.000 0.433 255 F N -0.086 119.783 119.950 -0.136 0.000 2.216 255 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 255 F C 2.750 178.555 175.800 0.008 0.000 1.085 255 F CA 1.371 59.357 58.000 -0.025 0.000 1.326 255 F CB -1.146 37.878 39.000 0.041 0.000 1.027 255 F HN 0.142 nan 8.300 nan 0.000 0.497 256 R N 0.930 121.412 120.500 -0.029 0.000 2.075 256 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 256 R C 1.807 177.913 176.300 -0.323 0.000 1.126 256 R CA 1.810 57.508 56.100 -0.671 0.000 0.963 256 R CB -0.569 29.374 30.300 -0.594 0.000 0.858 256 R HN 0.361 nan 8.270 nan 0.000 0.435 257 N N -0.249 118.462 118.700 0.017 0.000 2.166 257 N HA -0.217 4.523 4.740 -0.000 0.000 0.186 257 N C 1.566 177.289 175.510 0.355 0.000 1.019 257 N CA 1.159 54.357 53.050 0.248 0.000 0.856 257 N CB -0.231 38.499 38.487 0.405 0.000 0.993 257 N HN 0.403 nan 8.380 nan 0.000 0.426 258 W N 2.000 123.386 121.300 0.142 0.000 2.388 258 W HA -0.092 4.568 4.660 -0.000 0.000 0.294 258 W C 2.113 178.558 176.519 -0.122 0.000 1.212 258 W CA 1.168 58.380 57.345 -0.223 0.000 1.271 258 W CB -0.026 29.435 29.460 0.001 0.000 1.126 258 W HN 0.057 nan 8.180 nan 0.000 0.535 259 A N 0.819 123.549 122.820 -0.151 0.000 1.898 259 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 259 A C 1.945 179.381 177.584 -0.246 0.000 1.181 259 A CA 1.764 53.638 52.037 -0.272 0.000 0.620 259 A CB -0.991 17.679 19.000 -0.551 0.000 0.819 259 A HN 0.327 nan 8.150 nan 0.000 0.442 260 I N -1.563 118.897 120.570 -0.184 0.000 2.286 260 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 260 I C 2.485 178.520 176.117 -0.135 0.000 1.104 260 I CA 1.626 62.859 61.300 -0.111 0.000 1.397 260 I CB -0.430 37.547 38.000 -0.038 0.000 1.072 260 I HN 0.514 nan 8.210 nan 0.000 0.417 261 H N 1.190 120.097 119.070 -0.271 0.000 2.387 261 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 261 H C 2.068 177.086 175.328 -0.517 0.000 1.090 261 H CA 2.057 57.890 56.048 -0.357 0.000 1.332 261 H CB -0.072 29.375 29.762 -0.524 0.000 1.386 261 H HN 0.333 nan 8.280 nan 0.000 0.516 262 T N -3.393 110.723 114.554 -0.730 0.000 3.188 262 T HA 0.258 4.608 4.350 -0.000 0.000 0.250 262 T C 1.562 176.025 174.700 -0.394 0.000 1.077 262 T CA 0.331 62.011 62.100 -0.702 0.000 0.967 262 T CB -0.305 68.027 68.868 -0.893 0.000 1.006 262 T HN 0.567 nan 8.240 nan 0.000 0.552 263 G N 2.132 110.753 108.800 -0.299 0.000 2.155 263 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.257 263 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.257 263 G C 0.922 175.755 174.900 -0.111 0.000 0.983 263 G CA 0.323 45.314 45.100 -0.182 0.000 0.676 263 G HN 0.496 nan 8.290 nan 0.000 0.528 264 K N -0.115 120.222 120.400 -0.105 0.000 2.426 264 K HA 0.128 4.448 4.320 -0.000 0.000 0.193 264 K C 0.546 177.235 176.600 0.149 0.000 1.028 264 K CA 0.744 57.038 56.287 0.013 0.000 1.047 264 K CB 0.300 32.815 32.500 0.024 0.000 0.821 264 K HN 0.775 nan 8.250 nan 0.000 0.513 265 H N 0.046 119.093 119.070 -0.038 0.000 3.042 265 H HA 0.249 4.805 4.556 -0.000 0.000 0.345 265 H C -1.501 173.812 175.328 -0.025 0.000 1.052 265 H CA -0.432 55.629 56.048 0.021 0.000 1.311 265 H CB 0.949 30.695 29.762 -0.026 0.000 1.810 265 H HN -0.153 nan 8.280 nan 0.000 0.505 266 Q N 6.250 125.731 119.800 -0.531 0.000 2.381 266 Q HA 0.318 4.658 4.340 -0.000 0.000 0.263 266 Q C -2.589 173.048 176.000 -0.605 0.000 1.030 266 Q CA -2.212 53.326 55.803 -0.442 0.000 0.772 266 Q CB 2.002 30.624 28.738 -0.194 0.000 1.232 266 Q HN 0.479 nan 8.270 nan 0.000 0.476 267 P HA -0.098 nan 4.420 nan 0.000 0.264 267 P C 0.857 178.105 177.300 -0.086 0.000 1.183 267 P CA 1.246 64.211 63.100 -0.224 0.000 0.763 267 P CB 0.655 32.318 31.700 -0.062 0.000 0.807 268 G N 2.496 111.302 108.800 0.011 0.000 2.363 268 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.238 268 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.238 268 G C 0.944 175.852 174.900 0.014 0.000 1.062 268 G CA 0.389 45.501 45.100 0.020 0.000 0.629 268 G HN 0.483 nan 8.290 nan 0.000 0.514 269 I N 0.670 121.228 120.570 -0.019 0.000 2.499 269 I HA 0.190 4.360 4.170 -0.000 0.000 0.243 269 I C 0.618 176.755 176.117 0.033 0.000 1.085 269 I CA 0.435 61.730 61.300 -0.007 0.000 1.422 269 I CB -0.174 37.804 38.000 -0.037 0.000 1.165 269 I HN 0.048 nan 8.210 nan 0.000 0.440 270 D N 2.719 123.147 120.400 0.048 0.000 2.255 270 D HA 0.103 4.743 4.640 -0.000 0.000 0.249 270 D C -0.132 176.325 176.300 0.263 0.000 1.078 270 D CA -0.157 53.940 54.000 0.162 0.000 0.896 270 D CB 1.425 42.379 40.800 0.257 0.000 1.194 270 D HN 0.022 nan 8.370 nan 0.000 0.429 271 K N 2.846 123.358 120.400 0.187 0.000 2.379 271 K HA 0.182 4.502 4.320 -0.000 0.000 0.284 271 K C -2.375 174.317 176.600 0.153 0.000 1.044 271 K CA -1.227 55.149 56.287 0.149 0.000 0.974 271 K CB 0.380 32.922 32.500 0.069 0.000 0.962 271 K HN 0.024 nan 8.250 nan 0.000 0.474 272 P HA -0.092 nan 4.420 nan 0.000 0.261 272 P C -1.036 176.026 177.300 -0.397 0.000 1.173 272 P CA 0.517 63.583 63.100 -0.057 0.000 0.760 272 P CB 0.361 32.072 31.700 0.018 0.000 0.783 273 D N 4.146 123.971 120.400 -0.959 0.000 2.656 273 D HA 0.210 4.850 4.640 -0.000 0.000 0.303 273 D C -1.957 173.387 176.300 -1.594 0.000 1.199 273 D CA -2.091 51.356 54.000 -0.922 0.000 0.797 273 D CB 0.423 40.939 40.800 -0.474 0.000 1.170 273 D HN 0.028 nan 8.370 nan 0.000 0.509 274 P HA -0.159 nan 4.420 nan 0.000 0.217 274 P C 1.410 178.496 177.300 -0.357 0.000 1.148 274 P CA 0.943 63.620 63.100 -0.705 0.000 0.828 274 P CB 0.430 32.057 31.700 -0.121 0.000 0.783 275 K N -0.668 119.498 120.400 -0.390 0.000 2.002 275 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 275 K C 1.793 178.263 176.600 -0.217 0.000 1.048 275 K CA 1.939 58.051 56.287 -0.293 0.000 0.930 275 K CB -0.617 31.724 32.500 -0.264 0.000 0.714 275 K HN 0.073 nan 8.250 nan 0.000 0.438 276 T N 0.349 114.775 114.554 -0.213 0.000 2.821 276 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 276 T C 1.441 176.203 174.700 0.103 0.000 1.046 276 T CA 1.142 63.204 62.100 -0.062 0.000 1.139 276 T CB -0.210 68.637 68.868 -0.035 0.000 0.871 276 T HN 0.336 nan 8.240 nan 0.000 0.454 277 W N 2.040 123.337 121.300 -0.006 0.000 2.335 277 W HA 0.004 4.664 4.660 -0.000 0.000 0.311 277 W C 2.401 178.908 176.519 -0.020 0.000 1.213 277 W CA 0.431 57.815 57.345 0.065 0.000 1.274 277 W CB -1.147 28.382 29.460 0.114 0.000 1.148 277 W HN 0.265 nan 8.180 nan 0.000 0.498 278 K N 0.297 120.652 120.400 -0.074 0.000 2.057 278 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 278 K C 2.223 178.634 176.600 -0.315 0.000 1.049 278 K CA 1.879 57.730 56.287 -0.727 0.000 0.931 278 K CB -0.350 31.625 32.500 -0.875 0.000 0.714 278 K HN -0.053 nan 8.250 nan 0.000 0.440 279 A N 1.156 123.905 122.820 -0.118 0.000 1.898 279 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 279 A C 1.810 179.448 177.584 0.089 0.000 1.181 279 A CA 1.862 53.895 52.037 -0.006 0.000 0.620 279 A CB -0.701 18.292 19.000 -0.012 0.000 0.819 279 A HN 0.387 nan 8.150 nan 0.000 0.442 280 N N -1.180 117.611 118.700 0.151 0.000 2.120 280 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 280 N C 1.334 177.011 175.510 0.278 0.000 1.024 280 N CA 1.451 54.637 53.050 0.226 0.000 0.852 280 N CB -0.457 38.206 38.487 0.294 0.000 1.003 280 N HN 0.515 nan 8.380 nan 0.000 0.424 281 F N 1.597 121.641 119.950 0.157 0.000 2.102 281 F HA -0.079 4.447 4.527 -0.000 0.000 0.298 281 F C 2.504 178.349 175.800 0.075 0.000 1.105 281 F CA 1.333 59.391 58.000 0.097 0.000 1.239 281 F CB -0.141 38.964 39.000 0.174 0.000 0.991 281 F HN -0.080 nan 8.300 nan 0.000 0.474 282 R N -0.369 120.314 120.500 0.304 0.000 2.073 282 R HA -0.185 4.154 4.340 -0.000 0.000 0.234 282 R C 2.292 178.654 176.300 0.105 0.000 1.134 282 R CA 2.081 58.371 56.100 0.316 0.000 0.952 282 R CB -1.073 29.484 30.300 0.427 0.000 0.850 282 R HN 0.440 nan 8.270 nan 0.000 0.433 283 C N 0.260 119.610 119.300 0.083 0.000 2.425 283 C HA 0.016 4.476 4.460 -0.000 0.000 0.277 283 C C 2.878 177.866 174.990 -0.003 0.000 1.280 283 C CA 0.746 59.793 59.018 0.049 0.000 1.744 283 C CB -0.889 26.889 27.740 0.063 0.000 1.989 283 C HN 0.711 nan 8.230 nan 0.000 0.491 284 A N -0.254 122.533 122.820 -0.055 0.000 1.968 284 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 284 A C 2.178 179.616 177.584 -0.244 0.000 1.169 284 A CA 1.341 53.300 52.037 -0.130 0.000 0.638 284 A CB -0.388 18.503 19.000 -0.181 0.000 0.812 284 A HN 0.470 nan 8.150 nan 0.000 0.446 285 M N 0.218 119.623 119.600 -0.325 0.000 2.200 285 M HA -0.078 4.402 4.480 -0.000 0.000 0.265 285 M C 1.502 177.742 176.300 -0.100 0.000 1.066 285 M CA 1.074 56.185 55.300 -0.314 0.000 1.127 285 M CB -1.448 30.922 32.600 -0.382 0.000 1.379 285 M HN 0.382 nan 8.290 nan 0.000 0.420 286 N N 0.750 119.434 118.700 -0.028 0.000 2.166 286 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 286 N C 1.813 177.326 175.510 0.005 0.000 1.019 286 N CA 1.861 54.923 53.050 0.020 0.000 0.856 286 N CB -0.460 38.046 38.487 0.032 0.000 0.993 286 N HN 0.451 nan 8.380 nan 0.000 0.426 287 S N 0.232 115.924 115.700 -0.014 0.000 2.461 287 S HA 0.064 4.533 4.470 -0.000 0.000 0.228 287 S C 0.930 175.524 174.600 -0.010 0.000 1.005 287 S CA -0.119 58.078 58.200 -0.006 0.000 0.942 287 S CB -0.405 62.795 63.200 -0.000 0.000 0.776 287 S HN 0.158 nan 8.310 nan 0.000 0.514 288 L N 3.429 124.632 121.223 -0.034 0.000 2.584 288 L HA 0.116 4.456 4.340 -0.000 0.000 0.272 288 L C -0.730 176.144 176.870 0.006 0.000 1.195 288 L CA -1.193 53.632 54.840 -0.027 0.000 0.920 288 L CB 0.246 42.265 42.059 -0.067 0.000 1.173 288 L HN 0.206 nan 8.230 nan 0.000 0.489 289 P HA -0.162 nan 4.420 nan 0.000 0.215 289 P C 0.542 177.865 177.300 0.038 0.000 1.157 289 P CA 1.133 64.249 63.100 0.026 0.000 0.863 289 P CB 0.053 31.768 31.700 0.025 0.000 0.787 290 D N -0.625 119.802 120.400 0.044 0.000 2.319 290 D HA 0.083 4.722 4.640 -0.000 0.000 0.230 290 D C 0.492 176.847 176.300 0.091 0.000 1.094 290 D CA -0.091 53.946 54.000 0.062 0.000 0.856 290 D CB -0.699 40.137 40.800 0.061 0.000 0.915 290 D HN 0.258 nan 8.370 nan 0.000 0.517 291 I N 1.264 121.888 120.570 0.091 0.000 2.468 291 I HA 0.226 4.396 4.170 -0.000 0.000 0.284 291 I C -0.611 175.609 176.117 0.171 0.000 1.038 291 I CA -0.893 60.495 61.300 0.146 0.000 1.083 291 I CB 1.617 39.685 38.000 0.112 0.000 1.223 291 I HN -0.020 nan 8.210 nan 0.000 0.443 292 E N 5.196 125.507 120.200 0.185 0.000 2.221 292 E HA 0.480 4.830 4.350 -0.000 0.000 0.268 292 E C -0.918 175.739 176.600 0.095 0.000 0.933 292 E CA -0.930 55.552 56.400 0.138 0.000 0.809 292 E CB 2.387 32.121 29.700 0.057 0.000 1.190 292 E HN 0.474 nan 8.360 nan 0.000 0.406 293 E N 2.079 122.215 120.200 -0.107 0.000 2.200 293 E HA 0.169 4.519 4.350 -0.000 0.000 0.283 293 E C -0.856 175.543 176.600 -0.334 0.000 1.015 293 E CA -0.782 55.301 56.400 -0.528 0.000 0.819 293 E CB 1.267 30.486 29.700 -0.802 0.000 1.081 293 E HN 0.428 nan 8.360 nan 0.000 0.397 294 V N 7.195 126.912 119.914 -0.328 0.000 2.276 294 V HA 0.022 4.142 4.120 -0.000 0.000 0.249 294 V C 0.996 176.951 176.094 -0.233 0.000 1.160 294 V CA 0.047 62.227 62.300 -0.200 0.000 1.042 294 V CB 0.011 31.756 31.823 -0.129 0.000 1.224 294 V HN 0.740 nan 8.190 nan 0.000 0.496 295 K N 1.287 121.556 120.400 -0.217 0.000 2.152 295 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 295 K C 1.292 177.792 176.600 -0.166 0.000 1.048 295 K CA 1.479 57.639 56.287 -0.211 0.000 0.933 295 K CB -0.015 32.386 32.500 -0.165 0.000 0.721 295 K HN 0.541 nan 8.250 nan 0.000 0.447 296 D N 0.478 120.805 120.400 -0.120 0.000 2.351 296 D HA -0.121 4.519 4.640 -0.000 0.000 0.216 296 D C 1.294 177.547 176.300 -0.079 0.000 0.968 296 D CA 1.060 55.009 54.000 -0.085 0.000 0.899 296 D CB 0.128 40.894 40.800 -0.056 0.000 0.907 296 D HN 0.258 nan 8.370 nan 0.000 0.514 297 R N -0.727 119.714 120.500 -0.099 0.000 2.531 297 R HA 0.162 4.502 4.340 -0.000 0.000 0.316 297 R C 0.211 176.396 176.300 -0.191 0.000 0.955 297 R CA -0.061 56.003 56.100 -0.060 0.000 1.120 297 R CB 0.851 31.174 30.300 0.039 0.000 1.361 297 R HN -0.155 nan 8.270 nan 0.000 0.534 298 S N 2.247 117.757 115.700 -0.317 0.000 4.120 298 S HA 0.204 4.674 4.470 -0.000 0.000 0.215 298 S C 0.483 174.701 174.600 -0.636 0.000 1.347 298 S CA 0.027 57.898 58.200 -0.549 0.000 0.889 298 S CB -0.403 62.523 63.200 -0.458 0.000 1.585 298 S HN 0.207 nan 8.310 nan 0.000 0.447 299 I N 3.484 123.508 120.570 -0.911 0.000 2.593 299 I HA -0.070 4.100 4.170 -0.000 0.000 0.304 299 I C 1.674 177.520 176.117 -0.453 0.000 1.176 299 I CA -0.047 60.921 61.300 -0.554 0.000 1.533 299 I CB -0.108 37.689 38.000 -0.338 0.000 1.492 299 I HN 0.547 nan 8.210 nan 0.000 0.704 300 K N 3.994 124.233 120.400 -0.268 0.000 2.288 300 K HA 0.021 4.341 4.320 -0.000 0.000 0.201 300 K C 0.370 176.981 176.600 0.019 0.000 1.048 300 K CA 0.603 56.831 56.287 -0.099 0.000 0.956 300 K CB 0.124 32.577 32.500 -0.077 0.000 0.746 300 K HN 0.246 nan 8.250 nan 0.000 0.461 301 K N 0.822 121.218 120.400 -0.007 0.000 2.185 301 K HA 0.546 4.866 4.320 -0.000 0.000 0.240 301 K C 0.481 177.112 176.600 0.051 0.000 0.983 301 K CA 0.014 56.321 56.287 0.034 0.000 0.873 301 K CB 1.461 33.968 32.500 0.012 0.000 1.118 301 K HN 0.322 nan 8.250 nan 0.000 0.441 302 G N 0.662 109.501 108.800 0.064 0.000 2.466 302 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.316 302 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.316 302 G C 0.557 175.518 174.900 0.102 0.000 1.270 302 G CA 0.016 45.161 45.100 0.075 0.000 0.982 302 G HN 0.624 nan 8.290 nan 0.000 0.506 303 N N -0.093 118.667 118.700 0.101 0.000 2.058 303 N HA -0.108 4.632 4.740 -0.000 0.000 0.191 303 N C 0.239 175.830 175.510 0.136 0.000 1.037 303 N CA 1.316 54.429 53.050 0.107 0.000 0.848 303 N CB -0.127 38.411 38.487 0.086 0.000 1.021 303 N HN 0.439 nan 8.380 nan 0.000 0.422 304 N N 0.968 119.763 118.700 0.158 0.000 2.817 304 N HA 0.240 4.980 4.740 -0.000 0.000 0.234 304 N C -1.254 174.453 175.510 0.329 0.000 1.066 304 N CA -0.094 53.083 53.050 0.211 0.000 0.926 304 N CB 1.382 39.971 38.487 0.170 0.000 1.176 304 N HN 0.233 nan 8.380 nan 0.000 0.506 305 A N 2.201 125.203 122.820 0.304 0.000 2.331 305 A HA 0.728 5.048 4.320 -0.000 0.000 0.283 305 A C -0.385 177.465 177.584 0.443 0.000 1.142 305 A CA -0.252 51.959 52.037 0.290 0.000 0.812 305 A CB -0.032 19.122 19.000 0.257 0.000 1.074 305 A HN 0.549 nan 8.150 nan 0.000 0.497 306 F N -0.315 119.745 119.950 0.185 0.000 2.741 306 F HA 0.825 5.352 4.527 -0.000 0.000 0.313 306 F C -0.780 175.058 175.800 0.063 0.000 1.153 306 F CA -1.235 56.884 58.000 0.198 0.000 0.931 306 F CB 1.305 40.384 39.000 0.132 0.000 1.335 306 F HN 0.506 nan 8.300 nan 0.000 0.460 307 R N 0.990 121.583 120.500 0.154 0.000 2.686 307 R HA 0.799 5.139 4.340 -0.000 0.000 0.286 307 R C -1.842 174.442 176.300 -0.027 0.000 0.969 307 R CA -1.191 54.792 56.100 -0.194 0.000 0.898 307 R CB 2.622 32.619 30.300 -0.506 0.000 1.183 307 R HN 0.625 nan 8.270 nan 0.000 0.456 308 V N 3.691 123.457 119.914 -0.248 0.000 2.417 308 V HA 0.461 4.581 4.120 -0.000 0.000 0.291 308 V C -1.000 174.801 176.094 -0.489 0.000 1.024 308 V CA -0.624 61.552 62.300 -0.206 0.000 0.861 308 V CB 1.094 32.877 31.823 -0.065 0.000 0.985 308 V HN 0.621 nan 8.190 nan 0.000 0.436 309 Y N 2.928 122.900 120.300 -0.545 0.000 2.602 309 Y HA 0.745 5.295 4.550 -0.000 0.000 0.342 309 Y C 0.200 175.891 175.900 -0.349 0.000 1.029 309 Y CA -0.997 56.805 58.100 -0.497 0.000 1.080 309 Y CB 2.034 40.123 38.460 -0.619 0.000 1.284 309 Y HN 0.478 nan 8.280 nan 0.000 0.485 310 R N 2.154 122.733 120.500 0.132 0.000 2.515 310 R HA 0.493 4.833 4.340 -0.000 0.000 0.291 310 R C -1.807 174.670 176.300 0.295 0.000 1.046 310 R CA -0.588 55.652 56.100 0.234 0.000 0.914 310 R CB 1.085 31.463 30.300 0.131 0.000 1.191 310 R HN 0.802 nan 8.270 nan 0.000 0.435 311 M N 5.883 125.716 119.600 0.389 0.000 2.156 311 M HA 0.220 4.699 4.480 -0.000 0.000 0.345 311 M C -0.284 176.123 176.300 0.180 0.000 1.398 311 M CA -0.182 55.290 55.300 0.288 0.000 1.148 311 M CB 0.827 33.616 32.600 0.315 0.000 1.663 311 M HN 0.367 nan 8.290 nan 0.000 0.464 312 L N 6.587 127.889 121.223 0.132 0.000 2.410 312 L HA 0.260 4.600 4.340 -0.000 0.000 0.273 312 L C -1.322 175.589 176.870 0.069 0.000 1.152 312 L CA -1.597 53.297 54.840 0.088 0.000 0.855 312 L CB -0.186 41.916 42.059 0.071 0.000 1.129 312 L HN 0.480 nan 8.230 nan 0.000 0.463 313 P HA 0.000 nan 4.420 nan 0.000 0.216 313 P CA 0.000 63.122 63.100 0.036 0.000 0.800 313 P CB 0.000 31.715 31.700 0.025 0.000 0.726