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 2awb_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.164 176.300 -0.226 0.000 1.140 1 M CA 0.000 55.135 55.300 -0.275 0.000 0.988 1 M CB 0.000 32.509 32.600 -0.152 0.000 1.302 2 F N 1.269 121.187 119.950 -0.053 0.000 2.412 2 F HA 0.497 5.024 4.527 -0.000 0.000 0.348 2 F C 0.457 176.224 175.800 -0.055 0.000 1.102 2 F CA 0.031 58.010 58.000 -0.034 0.000 1.196 2 F CB 1.471 40.446 39.000 -0.041 0.000 1.144 2 F HN 0.345 nan 8.300 nan 0.000 0.541 3 T N 5.095 119.765 114.554 0.194 0.000 2.833 3 T HA 0.593 4.943 4.350 -0.000 0.000 0.297 3 T C -0.549 174.189 174.700 0.063 0.000 1.015 3 T CA -0.329 61.815 62.100 0.074 0.000 0.963 3 T CB 0.424 69.319 68.868 0.045 0.000 0.955 3 T HN 0.148 nan 8.240 nan 0.000 0.449 4 I N 3.728 124.308 120.570 0.017 0.000 2.355 4 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 4 I C 0.325 176.426 176.117 -0.028 0.000 0.999 4 I CA -0.656 60.653 61.300 0.014 0.000 1.163 4 I CB 1.194 39.215 38.000 0.036 0.000 1.316 4 I HN 0.438 nan 8.210 nan 0.000 0.454 5 N N 4.532 123.223 118.700 -0.014 0.000 2.530 5 N HA 0.800 5.540 4.740 -0.000 0.000 0.277 5 N C -0.677 174.810 175.510 -0.040 0.000 1.168 5 N CA 0.154 53.187 53.050 -0.028 0.000 0.979 5 N CB 1.548 40.027 38.487 -0.014 0.000 1.141 5 N HN 0.813 nan 8.380 nan 0.000 0.459 6 A N 1.262 124.054 122.820 -0.047 0.000 2.438 6 A HA 0.567 4.887 4.320 -0.000 0.000 0.301 6 A C -1.767 175.792 177.584 -0.042 0.000 1.101 6 A CA -0.625 51.381 52.037 -0.053 0.000 0.621 6 A CB 1.143 20.104 19.000 -0.065 0.000 1.350 6 A HN 0.685 nan 8.150 nan 0.000 0.496 7 E N -0.568 119.609 120.200 -0.038 0.000 2.401 7 E HA 0.521 4.872 4.350 -0.000 0.000 0.280 7 E C -0.384 176.206 176.600 -0.016 0.000 1.039 7 E CA -0.365 56.020 56.400 -0.025 0.000 0.814 7 E CB 0.883 30.571 29.700 -0.020 0.000 1.275 7 E HN 1.713 nan 8.360 nan 0.000 0.448 8 V N -0.429 119.481 119.914 -0.007 0.000 3.332 8 V HA 0.274 4.394 4.120 -0.000 0.000 0.305 8 V C 0.492 176.590 176.094 0.006 0.000 1.114 8 V CA -0.339 61.964 62.300 0.005 0.000 1.194 8 V CB -0.165 31.663 31.823 0.008 0.000 1.027 8 V HN 0.608 nan 8.190 nan 0.000 0.492 9 R N 1.408 121.918 120.500 0.016 0.000 2.532 9 R HA 0.392 4.732 4.340 -0.000 0.000 0.272 9 R C 0.610 176.919 176.300 0.015 0.000 1.032 9 R CA -0.777 55.333 56.100 0.017 0.000 1.089 9 R CB 1.008 31.326 30.300 0.029 0.000 1.098 9 R HN 0.721 nan 8.270 nan 0.000 0.526 10 K N 1.152 121.560 120.400 0.013 0.000 2.067 10 K HA 0.002 4.322 4.320 -0.000 0.000 0.203 10 K C 0.292 176.900 176.600 0.013 0.000 1.048 10 K CA 1.202 57.495 56.287 0.011 0.000 0.954 10 K CB 0.253 32.758 32.500 0.008 0.000 0.737 10 K HN 0.521 nan 8.250 nan 0.000 0.444 11 E N -0.427 119.783 120.200 0.015 0.000 2.504 11 E HA 0.314 4.664 4.350 -0.000 0.000 0.235 11 E C -1.262 175.350 176.600 0.020 0.000 0.827 11 E CA -0.923 55.487 56.400 0.016 0.000 0.903 11 E CB 1.271 30.979 29.700 0.013 0.000 1.622 11 E HN 0.070 nan 8.360 nan 0.000 0.392 12 Q N -0.302 119.509 119.800 0.018 0.000 2.869 12 Q HA 0.552 4.892 4.340 -0.000 0.000 0.213 12 Q C -0.801 175.205 176.000 0.011 0.000 0.762 12 Q CA -0.702 55.113 55.803 0.020 0.000 1.065 12 Q CB 0.890 29.643 28.738 0.024 0.000 1.594 12 Q HN 0.675 nan 8.270 nan 0.000 0.503 13 G N 1.167 109.972 108.800 0.009 0.000 2.341 13 G HA2 0.126 4.086 3.960 -0.000 0.000 0.299 13 G HA3 0.126 4.086 3.960 -0.000 0.000 0.299 13 G C -0.532 174.371 174.900 0.005 0.000 1.274 13 G CA -0.191 44.910 45.100 0.003 0.000 0.853 13 G HN 0.401 nan 8.290 nan 0.000 0.493 14 K N -0.493 119.909 120.400 0.002 0.000 1.972 14 K HA -0.113 4.207 4.320 -0.000 0.000 0.227 14 K C 2.451 179.058 176.600 0.011 0.000 1.046 14 K CA 2.820 59.110 56.287 0.005 0.000 1.013 14 K CB -1.179 31.323 32.500 0.004 0.000 0.741 14 K HN 0.714 nan 8.250 nan 0.000 0.446 15 G N 0.379 109.185 108.800 0.009 0.000 2.574 15 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.220 15 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.220 15 G C 1.586 176.494 174.900 0.014 0.000 1.173 15 G CA 2.040 47.147 45.100 0.011 0.000 0.772 15 G HN 0.649 nan 8.290 nan 0.000 0.585 16 A N 1.214 124.042 122.820 0.014 0.000 1.848 16 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 16 A C 2.829 180.428 177.584 0.024 0.000 1.220 16 A CA 3.686 55.733 52.037 0.017 0.000 0.645 16 A CB -1.334 17.676 19.000 0.017 0.000 0.842 16 A HN 1.071 nan 8.150 nan 0.000 0.451 17 S N 0.081 115.799 115.700 0.030 0.000 2.369 17 S HA -0.301 4.169 4.470 -0.000 0.000 0.225 17 S C 1.952 176.581 174.600 0.048 0.000 1.043 17 S CA 1.605 59.832 58.200 0.046 0.000 1.074 17 S CB -0.773 62.456 63.200 0.049 0.000 0.962 17 S HN 0.548 nan 8.310 nan 0.000 0.433 18 R N 1.419 121.941 120.500 0.037 0.000 2.154 18 R HA -0.032 4.308 4.340 -0.000 0.000 0.248 18 R C 2.490 178.805 176.300 0.026 0.000 1.155 18 R CA 1.549 57.669 56.100 0.033 0.000 0.979 18 R CB -0.578 29.737 30.300 0.024 0.000 0.869 18 R HN 0.560 nan 8.270 nan 0.000 0.452 19 R N 0.266 120.779 120.500 0.022 0.000 2.193 19 R HA 0.077 4.417 4.340 -0.000 0.000 0.213 19 R C 2.288 178.599 176.300 0.017 0.000 1.055 19 R CA 0.545 56.654 56.100 0.016 0.000 0.995 19 R CB -0.012 30.296 30.300 0.013 0.000 0.893 19 R HN 0.189 nan 8.270 nan 0.000 0.459 20 L N -0.593 120.647 121.223 0.028 0.000 2.071 20 L HA -0.001 4.339 4.340 -0.000 0.000 0.201 20 L C 2.544 179.438 176.870 0.040 0.000 1.076 20 L CA 0.944 55.802 54.840 0.030 0.000 0.755 20 L CB -0.548 41.533 42.059 0.036 0.000 0.915 20 L HN 0.074 nan 8.230 nan 0.000 0.445 21 R N 0.966 121.505 120.500 0.066 0.000 2.200 21 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 21 R C 1.948 178.234 176.300 -0.022 0.000 1.127 21 R CA 1.124 57.263 56.100 0.065 0.000 0.989 21 R CB -0.128 30.231 30.300 0.099 0.000 0.869 21 R HN 0.367 nan 8.270 nan 0.000 0.459 22 A N -0.476 122.336 122.820 -0.013 0.000 2.239 22 A HA 0.171 4.491 4.320 -0.000 0.000 0.209 22 A C 1.207 178.772 177.584 -0.032 0.000 1.171 22 A CA 1.020 53.037 52.037 -0.032 0.000 0.768 22 A CB 0.006 18.998 19.000 -0.014 0.000 0.790 22 A HN 0.392 nan 8.150 nan 0.000 0.478 23 A N -0.253 122.555 122.820 -0.020 0.000 2.543 23 A HA 0.406 4.726 4.320 -0.000 0.000 0.279 23 A C 0.231 177.818 177.584 0.004 0.000 0.917 23 A CA -0.097 51.934 52.037 -0.010 0.000 1.036 23 A CB -0.179 18.822 19.000 0.000 0.000 1.227 23 A HN 0.387 nan 8.150 nan 0.000 0.503 24 N N 0.452 119.147 118.700 -0.009 0.000 2.771 24 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 24 N C -0.250 175.350 175.510 0.150 0.000 1.069 24 N CA 1.376 54.467 53.050 0.067 0.000 0.688 24 N CB -1.015 37.520 38.487 0.080 0.000 0.928 24 N HN 0.756 nan 8.380 nan 0.000 0.551 25 K N 1.059 121.539 120.400 0.133 0.000 3.306 25 K HA 0.115 4.435 4.320 -0.000 0.000 0.169 25 K C -0.209 176.417 176.600 0.043 0.000 1.110 25 K CA -0.544 55.770 56.287 0.045 0.000 0.783 25 K CB -0.041 32.461 32.500 0.004 0.000 0.958 25 K HN 0.199 nan 8.250 nan 0.000 0.581 26 F N 1.425 121.453 119.950 0.131 0.000 2.578 26 F HA 0.342 4.869 4.527 -0.000 0.000 0.381 26 F C -2.139 173.727 175.800 0.110 0.000 1.069 26 F CA -2.177 55.898 58.000 0.126 0.000 1.231 26 F CB -0.160 38.945 39.000 0.176 0.000 1.086 26 F HN 0.088 nan 8.300 nan 0.000 0.564 27 P HA 0.300 nan 4.420 nan 0.000 0.276 27 P C -0.922 176.506 177.300 0.213 0.000 1.243 27 P CA -0.018 63.140 63.100 0.097 0.000 0.768 27 P CB 1.501 33.281 31.700 0.133 0.000 0.856 28 A N 3.808 126.681 122.820 0.088 0.000 2.347 28 A HA 0.808 5.128 4.320 -0.000 0.000 0.301 28 A C -0.766 176.899 177.584 0.136 0.000 1.163 28 A CA -0.657 51.398 52.037 0.031 0.000 0.860 28 A CB 0.874 19.883 19.000 0.014 0.000 1.367 28 A HN 0.508 nan 8.150 nan 0.000 0.461 29 I N -1.208 119.422 120.570 0.100 0.000 3.042 29 I HA 0.694 4.864 4.170 -0.000 0.000 0.310 29 I C -1.406 174.844 176.117 0.222 0.000 1.117 29 I CA -0.957 60.481 61.300 0.231 0.000 1.003 29 I CB 1.997 40.223 38.000 0.376 0.000 1.228 29 I HN 0.496 nan 8.210 nan 0.000 0.443 30 I N 6.224 126.917 120.570 0.205 0.000 2.560 30 I HA 0.306 4.476 4.170 -0.000 0.000 0.283 30 I C -1.606 174.574 176.117 0.104 0.000 1.115 30 I CA -0.512 60.842 61.300 0.089 0.000 1.066 30 I CB 1.270 39.313 38.000 0.073 0.000 1.221 30 I HN 0.524 nan 8.210 nan 0.000 0.450 31 Y N 3.261 123.618 120.300 0.095 0.000 2.638 31 Y HA 0.964 5.514 4.550 -0.000 0.000 0.339 31 Y C 0.039 175.972 175.900 0.055 0.000 1.084 31 Y CA -1.902 56.237 58.100 0.065 0.000 1.068 31 Y CB 1.823 40.321 38.460 0.063 0.000 1.294 31 Y HN 0.660 nan 8.280 nan 0.000 0.480 32 G N 0.004 108.966 108.800 0.270 0.000 3.305 32 G HA2 0.543 4.503 3.960 -0.000 0.000 0.649 32 G HA3 0.543 4.503 3.960 -0.000 0.000 0.649 32 G C -0.323 174.631 174.900 0.091 0.000 1.255 32 G CA -0.149 45.050 45.100 0.166 0.000 1.137 32 G HN 2.492 nan 8.290 nan 0.000 0.535 33 G N 1.253 110.103 108.800 0.082 0.000 2.341 33 G HA2 0.185 4.145 3.960 -0.000 0.000 0.196 33 G HA3 0.185 4.145 3.960 -0.000 0.000 0.196 33 G C 0.641 175.570 174.900 0.048 0.000 1.231 33 G CA 0.378 45.509 45.100 0.052 0.000 1.155 33 G HN 1.231 nan 8.290 nan 0.000 0.529 34 K N 0.455 120.876 120.400 0.035 0.000 2.354 34 K HA 0.196 4.516 4.320 -0.000 0.000 0.194 34 K C 0.457 177.076 176.600 0.031 0.000 1.038 34 K CA 0.091 56.396 56.287 0.030 0.000 1.052 34 K CB 0.062 32.575 32.500 0.021 0.000 0.861 34 K HN 0.428 nan 8.250 nan 0.000 0.535 35 E N 1.464 121.684 120.200 0.034 0.000 2.344 35 E HA 0.083 4.433 4.350 -0.000 0.000 0.270 35 E C -0.678 175.951 176.600 0.049 0.000 1.021 35 E CA -0.202 56.218 56.400 0.034 0.000 0.887 35 E CB 1.247 30.963 29.700 0.027 0.000 0.997 35 E HN 0.268 nan 8.360 nan 0.000 0.429 36 A N 5.757 128.603 122.820 0.043 0.000 2.531 36 A HA 0.150 4.470 4.320 -0.000 0.000 0.236 36 A C -2.008 175.619 177.584 0.072 0.000 1.062 36 A CA -0.895 51.172 52.037 0.051 0.000 0.760 36 A CB -0.408 18.614 19.000 0.037 0.000 0.995 36 A HN 0.366 nan 8.150 nan 0.000 0.501 37 P HA 0.151 nan 4.420 nan 0.000 0.264 37 P C -0.731 176.636 177.300 0.111 0.000 1.179 37 P CA 0.137 63.322 63.100 0.143 0.000 0.763 37 P CB 0.277 32.063 31.700 0.143 0.000 0.806 38 L N 2.963 124.260 121.223 0.123 0.000 2.313 38 L HA 0.671 5.011 4.340 -0.000 0.000 0.283 38 L C -0.709 176.229 176.870 0.112 0.000 1.013 38 L CA -0.683 54.211 54.840 0.090 0.000 0.816 38 L CB 1.124 43.218 42.059 0.057 0.000 1.236 38 L HN 0.385 nan 8.230 nan 0.000 0.419 39 A N 7.266 130.140 122.820 0.090 0.000 2.256 39 A HA 0.714 5.034 4.320 -0.000 0.000 0.317 39 A C -0.309 177.315 177.584 0.067 0.000 1.318 39 A CA -0.574 51.522 52.037 0.098 0.000 0.894 39 A CB -0.128 18.924 19.000 0.087 0.000 1.165 39 A HN 0.786 nan 8.150 nan 0.000 0.525 40 I N -1.090 119.521 120.570 0.067 0.000 3.436 40 I HA 0.735 4.905 4.170 -0.000 0.000 0.296 40 I C -0.497 175.618 176.117 -0.003 0.000 1.143 40 I CA -1.148 60.167 61.300 0.025 0.000 1.009 40 I CB 2.049 40.056 38.000 0.012 0.000 1.301 40 I HN 0.559 nan 8.210 nan 0.000 0.503 41 E N 2.607 122.778 120.200 -0.047 0.000 3.132 41 E HA 0.418 4.768 4.350 -0.000 0.000 0.241 41 E C -1.000 175.500 176.600 -0.167 0.000 1.196 41 E CA -0.485 55.856 56.400 -0.098 0.000 0.869 41 E CB 0.885 30.555 29.700 -0.049 0.000 1.387 41 E HN 0.429 nan 8.360 nan 0.000 0.393 42 L N 0.227 121.274 121.223 -0.295 0.000 2.472 42 L HA 0.157 4.497 4.340 -0.000 0.000 0.273 42 L C 0.616 177.300 176.870 -0.310 0.000 1.254 42 L CA -0.207 54.445 54.840 -0.314 0.000 0.823 42 L CB 0.137 41.951 42.059 -0.408 0.000 1.096 42 L HN 0.320 nan 8.230 nan 0.000 0.521 43 D N -1.183 119.131 120.400 -0.143 0.000 2.347 43 D HA 0.045 4.685 4.640 -0.000 0.000 0.235 43 D C 0.930 177.300 176.300 0.118 0.000 1.149 43 D CA -0.080 53.913 54.000 -0.012 0.000 0.850 43 D CB 0.558 41.369 40.800 0.019 0.000 1.061 43 D HN 0.492 nan 8.370 nan 0.000 0.487 44 H N 4.324 123.495 119.070 0.169 0.000 2.280 44 H HA -0.171 4.385 4.556 -0.000 0.000 0.294 44 H C 0.519 175.974 175.328 0.212 0.000 1.064 44 H CA 2.125 58.436 56.048 0.439 0.000 1.208 44 H CB 0.114 30.100 29.762 0.374 0.000 1.365 44 H HN 0.633 nan 8.280 nan 0.000 0.511 45 D N 0.104 120.722 120.400 0.362 0.000 2.404 45 D HA -0.084 4.556 4.640 -0.000 0.000 0.256 45 D C 1.087 177.436 176.300 0.082 0.000 1.189 45 D CA 0.556 54.678 54.000 0.203 0.000 0.965 45 D CB -0.137 40.765 40.800 0.171 0.000 0.901 45 D HN 0.192 nan 8.370 nan 0.000 0.517 46 K N -1.115 119.325 120.400 0.065 0.000 2.567 46 K HA 0.193 4.513 4.320 -0.000 0.000 0.218 46 K C 1.479 178.090 176.600 0.018 0.000 1.440 46 K CA 0.055 56.365 56.287 0.038 0.000 0.995 46 K CB 0.966 33.494 32.500 0.047 0.000 1.186 46 K HN -0.020 nan 8.250 nan 0.000 0.593 47 V N 0.564 120.495 119.914 0.028 0.000 3.263 47 V HA 0.100 4.220 4.120 -0.000 0.000 0.248 47 V C 1.909 177.894 176.094 -0.181 0.000 1.145 47 V CA 0.801 63.110 62.300 0.014 0.000 1.107 47 V CB 0.014 31.978 31.823 0.235 0.000 0.797 47 V HN 0.243 nan 8.190 nan 0.000 0.467 48 M N 0.931 120.383 119.600 -0.247 0.000 2.296 48 M HA -0.098 4.382 4.480 -0.000 0.000 0.265 48 M C 1.790 177.948 176.300 -0.235 0.000 1.064 48 M CA 1.534 56.630 55.300 -0.340 0.000 1.109 48 M CB -0.166 32.186 32.600 -0.413 0.000 1.396 48 M HN 0.380 nan 8.290 nan 0.000 0.430 49 N N -0.102 118.504 118.700 -0.156 0.000 2.376 49 N HA -0.099 4.641 4.740 -0.000 0.000 0.177 49 N C 1.659 177.088 175.510 -0.135 0.000 1.024 49 N CA 1.236 54.222 53.050 -0.107 0.000 0.893 49 N CB -0.318 38.140 38.487 -0.049 0.000 0.980 49 N HN 0.509 nan 8.380 nan 0.000 0.439 50 M N 1.227 120.713 119.600 -0.189 0.000 2.388 50 M HA -0.104 4.376 4.480 -0.000 0.000 0.265 50 M C 1.677 177.705 176.300 -0.454 0.000 1.088 50 M CA 1.027 56.163 55.300 -0.274 0.000 1.134 50 M CB 0.160 32.640 32.600 -0.199 0.000 1.384 50 M HN -0.050 nan 8.290 nan 0.000 0.447 51 Q N 0.257 119.675 119.800 -0.636 0.000 2.369 51 Q HA 0.104 4.444 4.340 -0.000 0.000 0.206 51 Q C 1.615 177.433 176.000 -0.304 0.000 0.963 51 Q CA 1.436 56.674 55.803 -0.941 0.000 0.894 51 Q CB -1.144 26.975 28.738 -1.032 0.000 0.965 51 Q HN 0.470 nan 8.270 nan 0.000 0.475 52 A N 0.840 123.531 122.820 -0.215 0.000 2.104 52 A HA -0.188 4.132 4.320 -0.000 0.000 0.223 52 A C 0.824 178.404 177.584 -0.006 0.000 1.164 52 A CA 1.321 53.304 52.037 -0.090 0.000 0.659 52 A CB -0.362 18.597 19.000 -0.068 0.000 0.808 52 A HN 0.213 nan 8.150 nan 0.000 0.465 53 K N -1.877 118.547 120.400 0.040 0.000 2.098 53 K HA 0.572 4.892 4.320 -0.000 0.000 0.244 53 K C 0.931 177.670 176.600 0.231 0.000 1.014 53 K CA 0.262 56.649 56.287 0.166 0.000 0.917 53 K CB 0.712 33.405 32.500 0.322 0.000 1.072 53 K HN 0.084 nan 8.250 nan 0.000 0.477 54 A N 0.619 123.574 122.820 0.225 0.000 2.220 54 A HA -0.012 4.308 4.320 -0.000 0.000 0.211 54 A C 1.410 179.176 177.584 0.303 0.000 1.176 54 A CA 0.310 52.472 52.037 0.209 0.000 0.834 54 A CB -0.037 19.031 19.000 0.113 0.000 0.868 54 A HN 0.648 nan 8.150 nan 0.000 0.488 55 E N -0.515 119.905 120.200 0.366 0.000 2.107 55 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 55 E C 1.555 178.476 176.600 0.535 0.000 0.982 55 E CA 0.745 57.371 56.400 0.377 0.000 0.809 55 E CB -0.482 29.423 29.700 0.342 0.000 0.756 55 E HN 0.665 nan 8.360 nan 0.000 0.459 56 F N 1.117 121.385 119.950 0.531 0.000 2.141 56 F HA -0.273 4.254 4.527 -0.000 0.000 0.300 56 F C 1.041 176.928 175.800 0.145 0.000 1.079 56 F CA 1.415 59.580 58.000 0.275 0.000 1.264 56 F CB -0.043 38.919 39.000 -0.063 0.000 1.011 56 F HN -0.017 nan 8.300 nan 0.000 0.487 57 Y N -0.834 119.651 120.300 0.308 0.000 2.867 57 Y HA 0.289 4.839 4.550 -0.000 0.000 0.351 57 Y C 1.143 177.105 175.900 0.103 0.000 1.046 57 Y CA 0.160 58.372 58.100 0.187 0.000 1.520 57 Y CB 0.108 38.681 38.460 0.188 0.000 1.337 57 Y HN 0.048 nan 8.280 nan 0.000 0.525 58 S N -0.713 115.104 115.700 0.195 0.000 4.198 58 S HA 0.175 4.645 4.470 -0.000 0.000 0.202 58 S C -0.128 174.501 174.600 0.049 0.000 1.124 58 S CA -0.271 57.998 58.200 0.116 0.000 1.050 58 S CB -0.093 63.176 63.200 0.114 0.000 1.401 58 S HN 0.326 nan 8.310 nan 0.000 0.589 59 E N 2.976 123.195 120.200 0.031 0.000 2.338 59 E HA 0.381 4.731 4.350 -0.000 0.000 0.272 59 E C 0.184 176.748 176.600 -0.059 0.000 1.029 59 E CA -0.190 56.192 56.400 -0.030 0.000 0.872 59 E CB 1.347 31.001 29.700 -0.077 0.000 1.015 59 E HN 0.473 nan 8.360 nan 0.000 0.417 60 V N 1.483 121.352 119.914 -0.073 0.000 3.332 60 V HA 0.139 4.259 4.120 -0.000 0.000 0.305 60 V C -0.008 176.014 176.094 -0.121 0.000 1.114 60 V CA -0.125 62.116 62.300 -0.098 0.000 1.194 60 V CB -0.089 31.683 31.823 -0.085 0.000 1.027 60 V HN 0.497 nan 8.190 nan 0.000 0.492 61 L N 1.635 122.764 121.223 -0.157 0.000 2.283 61 L HA 0.775 5.115 4.340 -0.000 0.000 0.259 61 L C -0.156 176.618 176.870 -0.160 0.000 1.027 61 L CA -0.631 54.119 54.840 -0.151 0.000 0.828 61 L CB 2.438 44.350 42.059 -0.245 0.000 1.380 61 L HN 0.865 nan 8.230 nan 0.000 0.425 62 T N -0.933 113.546 114.554 -0.124 0.000 2.934 62 T HA 0.603 4.953 4.350 -0.000 0.000 0.328 62 T C -0.575 174.045 174.700 -0.133 0.000 1.068 62 T CA -0.362 61.663 62.100 -0.124 0.000 1.018 62 T CB 0.555 69.376 68.868 -0.078 0.000 1.009 62 T HN 0.173 nan 8.240 nan 0.000 0.471 63 I N 3.332 123.783 120.570 -0.199 0.000 2.322 63 I HA 0.176 4.346 4.170 -0.000 0.000 0.292 63 I C 0.367 176.409 176.117 -0.125 0.000 1.060 63 I CA -0.576 60.608 61.300 -0.194 0.000 1.309 63 I CB 1.225 39.033 38.000 -0.319 0.000 1.415 63 I HN 0.474 nan 8.210 nan 0.000 0.492 64 V N 7.845 127.710 119.914 -0.083 0.000 2.229 64 V HA 0.108 4.228 4.120 -0.000 0.000 0.245 64 V C 0.228 176.289 176.094 -0.055 0.000 1.243 64 V CA -0.291 61.974 62.300 -0.059 0.000 1.176 64 V CB 0.293 32.093 31.823 -0.038 0.000 1.323 64 V HN 0.496 nan 8.190 nan 0.000 0.499 65 V N 4.380 124.257 119.914 -0.060 0.000 2.427 65 V HA 0.464 4.584 4.120 -0.000 0.000 0.286 65 V C 0.888 176.961 176.094 -0.035 0.000 1.034 65 V CA 0.550 62.820 62.300 -0.049 0.000 0.893 65 V CB 1.337 33.127 31.823 -0.055 0.000 0.982 65 V HN 0.933 nan 8.190 nan 0.000 0.452 66 D N 4.456 124.840 120.400 -0.027 0.000 3.737 66 D HA -0.193 4.447 4.640 -0.000 0.000 0.202 66 D C 1.033 177.321 176.300 -0.020 0.000 1.425 66 D CA 2.984 56.972 54.000 -0.020 0.000 2.310 66 D CB -1.433 39.356 40.800 -0.018 0.000 1.268 66 D HN 1.844 nan 8.370 nan 0.000 0.410 67 G N -1.366 107.419 108.800 -0.024 0.000 3.290 67 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.220 67 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.220 67 G C 0.329 175.214 174.900 -0.025 0.000 0.940 67 G CA 0.403 45.489 45.100 -0.022 0.000 0.884 67 G HN 0.423 nan 8.290 nan 0.000 0.649 68 K N 0.053 120.435 120.400 -0.029 0.000 2.760 68 K HA 0.808 5.128 4.320 -0.000 0.000 0.285 68 K C -0.127 176.448 176.600 -0.041 0.000 1.016 68 K CA -0.359 55.909 56.287 -0.032 0.000 1.087 68 K CB 0.621 33.103 32.500 -0.030 0.000 1.427 68 K HN 0.144 nan 8.250 nan 0.000 0.524 69 E N -1.143 119.030 120.200 -0.045 0.000 2.423 69 E HA 0.387 4.737 4.350 -0.000 0.000 0.269 69 E C -0.143 176.417 176.600 -0.066 0.000 0.948 69 E CA -0.363 56.002 56.400 -0.057 0.000 0.802 69 E CB 1.155 30.826 29.700 -0.049 0.000 1.339 69 E HN 0.404 nan 8.360 nan 0.000 0.445 70 I N -2.690 117.830 120.570 -0.083 0.000 5.065 70 I HA 0.256 4.426 4.170 -0.000 0.000 0.319 70 I C -0.886 175.171 176.117 -0.100 0.000 1.139 70 I CA -0.434 60.810 61.300 -0.093 0.000 1.476 70 I CB -0.333 37.593 38.000 -0.124 0.000 1.787 70 I HN 0.262 nan 8.210 nan 0.000 0.549 71 K N 2.811 123.140 120.400 -0.119 0.000 5.728 71 K HA -0.025 4.295 4.320 -0.000 0.000 0.427 71 K C -0.214 176.312 176.600 -0.123 0.000 1.056 71 K CA 0.978 57.196 56.287 -0.115 0.000 1.274 71 K CB -1.254 31.197 32.500 -0.081 0.000 1.831 71 K HN 0.644 nan 8.250 nan 0.000 0.384 72 V N -1.514 118.298 119.914 -0.170 0.000 3.119 72 V HA 0.753 4.873 4.120 -0.000 0.000 0.309 72 V C 0.027 176.041 176.094 -0.133 0.000 1.304 72 V CA -0.977 61.232 62.300 -0.152 0.000 1.057 72 V CB 2.194 33.898 31.823 -0.200 0.000 1.150 72 V HN 0.501 nan 8.190 nan 0.000 0.474 73 K N -0.343 120.022 120.400 -0.059 0.000 2.509 73 K HA 0.830 5.150 4.320 -0.000 0.000 0.266 73 K C -1.062 175.601 176.600 0.104 0.000 0.987 73 K CA -0.294 55.975 56.287 -0.030 0.000 0.868 73 K CB 2.327 34.811 32.500 -0.027 0.000 1.421 73 K HN 1.139 nan 8.250 nan 0.000 0.444 74 A N 1.336 124.161 122.820 0.009 0.000 2.320 74 A HA 0.242 4.562 4.320 -0.000 0.000 0.287 74 A C 0.043 177.627 177.584 0.001 0.000 1.181 74 A CA 0.053 52.074 52.037 -0.026 0.000 0.831 74 A CB 1.152 20.033 19.000 -0.198 0.000 1.102 74 A HN 0.677 nan 8.150 nan 0.000 0.513 75 Q N 1.484 121.255 119.800 -0.049 0.000 2.429 75 Q HA 0.198 4.538 4.340 -0.000 0.000 0.230 75 Q C 0.023 176.057 176.000 0.057 0.000 0.970 75 Q CA 0.968 56.781 55.803 0.017 0.000 0.778 75 Q CB -0.095 28.634 28.738 -0.015 0.000 2.016 75 Q HN 0.830 nan 8.270 nan 0.000 0.543 76 D N -0.621 119.798 120.400 0.031 0.000 2.313 76 D HA 0.434 5.074 4.640 -0.000 0.000 0.247 76 D C -1.322 174.976 176.300 -0.002 0.000 1.094 76 D CA -0.224 53.809 54.000 0.054 0.000 0.925 76 D CB 1.096 41.954 40.800 0.096 0.000 1.188 76 D HN 0.083 nan 8.370 nan 0.000 0.430 77 V N 3.384 123.317 119.914 0.033 0.000 2.488 77 V HA 0.225 4.345 4.120 -0.000 0.000 0.293 77 V C -0.642 175.448 176.094 -0.006 0.000 1.027 77 V CA -0.770 61.524 62.300 -0.009 0.000 0.862 77 V CB 1.429 33.291 31.823 0.064 0.000 1.008 77 V HN 0.558 nan 8.190 nan 0.000 0.428 78 Q N 5.139 124.935 119.800 -0.006 0.000 2.360 78 Q HA 0.519 4.859 4.340 -0.000 0.000 0.254 78 Q C -0.228 175.748 176.000 -0.039 0.000 0.975 78 Q CA -0.434 55.380 55.803 0.018 0.000 0.912 78 Q CB 1.638 30.441 28.738 0.108 0.000 1.212 78 Q HN 0.748 nan 8.270 nan 0.000 0.452 79 R N 0.539 121.011 120.500 -0.046 0.000 2.787 79 R HA 0.459 4.799 4.340 -0.000 0.000 0.271 79 R C -0.540 175.743 176.300 -0.029 0.000 0.993 79 R CA -1.061 55.006 56.100 -0.054 0.000 0.993 79 R CB 1.000 31.261 30.300 -0.065 0.000 1.155 79 R HN 0.490 nan 8.270 nan 0.000 0.486 80 H N 1.493 120.498 119.070 -0.109 0.000 2.871 80 H HA 0.050 4.606 4.556 -0.000 0.000 0.355 80 H C -1.552 173.688 175.328 -0.146 0.000 1.092 80 H CA -0.629 55.329 56.048 -0.151 0.000 1.420 80 H CB 0.986 30.616 29.762 -0.220 0.000 1.400 80 H HN 0.428 nan 8.280 nan 0.000 0.604 81 P HA -0.220 nan 4.420 nan 0.000 0.213 81 P C 0.317 177.617 177.300 0.000 0.000 1.176 81 P CA 2.295 65.266 63.100 -0.215 0.000 0.919 81 P CB 0.018 31.583 31.700 -0.225 0.000 0.791 82 Y N -4.561 115.791 120.300 0.086 0.000 2.430 82 Y HA 0.424 4.974 4.550 -0.000 0.000 0.254 82 Y C 0.382 176.364 175.900 0.137 0.000 1.088 82 Y CA -0.628 57.535 58.100 0.105 0.000 1.267 82 Y CB -0.344 38.162 38.460 0.075 0.000 1.204 82 Y HN -0.374 nan 8.280 nan 0.000 0.515 83 K N 2.569 122.938 120.400 -0.053 0.000 2.249 83 K HA 0.208 4.528 4.320 -0.000 0.000 0.280 83 K C -2.072 174.514 176.600 -0.022 0.000 1.033 83 K CA -1.998 54.239 56.287 -0.084 0.000 0.946 83 K CB 1.161 33.398 32.500 -0.437 0.000 1.005 83 K HN 0.005 nan 8.250 nan 0.000 0.469 84 P HA -0.143 nan 4.420 nan 0.000 0.223 84 P C -0.114 177.180 177.300 -0.010 0.000 1.144 84 P CA 1.127 64.223 63.100 -0.006 0.000 0.783 84 P CB 0.270 31.969 31.700 -0.002 0.000 0.771 85 K N -0.107 120.286 120.400 -0.012 0.000 2.508 85 K HA 0.008 4.328 4.320 -0.000 0.000 0.273 85 K C 0.460 177.116 176.600 0.093 0.000 0.964 85 K CA 0.531 56.866 56.287 0.080 0.000 0.948 85 K CB -0.068 32.351 32.500 -0.136 0.000 0.917 85 K HN 0.107 nan 8.250 nan 0.000 0.512 86 L N 0.642 122.027 121.223 0.270 0.000 2.303 86 L HA 0.258 4.598 4.340 -0.000 0.000 0.266 86 L C 0.338 177.084 176.870 -0.207 0.000 1.011 86 L CA -0.328 54.389 54.840 -0.205 0.000 0.818 86 L CB 1.810 43.450 42.059 -0.698 0.000 1.326 86 L HN 0.644 nan 8.230 nan 0.000 0.435 87 Q N -1.050 118.557 119.800 -0.323 0.000 3.249 87 Q HA 0.290 4.630 4.340 -0.000 0.000 0.356 87 Q C -1.210 174.794 176.000 0.006 0.000 0.851 87 Q CA -1.150 54.608 55.803 -0.077 0.000 0.846 87 Q CB 0.623 29.404 28.738 0.071 0.000 1.530 87 Q HN 0.535 nan 8.270 nan 0.000 0.443 88 H N 0.792 119.948 119.070 0.143 0.000 3.201 88 H HA -0.091 4.465 4.556 -0.000 0.000 0.301 88 H C -1.055 174.329 175.328 0.093 0.000 0.948 88 H CA 0.924 57.081 56.048 0.183 0.000 1.369 88 H CB 0.159 29.981 29.762 0.100 0.000 1.293 88 H HN 0.231 nan 8.280 nan 0.000 0.575 89 I N 5.408 125.717 120.570 -0.436 0.000 2.466 89 I HA 0.117 4.287 4.170 -0.000 0.000 0.289 89 I C -0.380 175.273 176.117 -0.774 0.000 1.026 89 I CA -0.694 60.306 61.300 -0.500 0.000 1.078 89 I CB 1.613 39.430 38.000 -0.305 0.000 1.249 89 I HN 0.698 nan 8.210 nan 0.000 0.429 90 D N 6.229 126.286 120.400 -0.571 0.000 2.264 90 D HA 0.429 5.069 4.640 -0.000 0.000 0.250 90 D C -0.889 175.095 176.300 -0.526 0.000 1.113 90 D CA 0.451 54.225 54.000 -0.377 0.000 0.871 90 D CB 0.913 41.684 40.800 -0.049 0.000 1.167 90 D HN 0.144 nan 8.370 nan 0.000 0.447 91 F N 1.353 121.147 119.950 -0.259 0.000 2.460 91 F HA 0.250 4.777 4.527 -0.000 0.000 0.341 91 F C 0.112 175.639 175.800 -0.456 0.000 1.130 91 F CA -1.251 56.585 58.000 -0.274 0.000 0.962 91 F CB 1.740 40.628 39.000 -0.186 0.000 1.171 91 F HN -0.004 nan 8.300 nan 0.000 0.436 92 V N 6.659 126.486 119.914 -0.144 0.000 2.389 92 V HA 0.351 4.471 4.120 -0.000 0.000 0.264 92 V C 0.461 176.492 176.094 -0.106 0.000 1.049 92 V CA -0.340 61.831 62.300 -0.214 0.000 0.932 92 V CB 0.668 32.433 31.823 -0.097 0.000 1.011 92 V HN 0.828 nan 8.190 nan 0.000 0.475 93 R N 4.444 124.880 120.500 -0.106 0.000 2.919 93 R HA 0.521 4.861 4.340 -0.000 0.000 0.284 93 R C 0.390 176.668 176.300 -0.037 0.000 1.104 93 R CA 0.491 56.556 56.100 -0.058 0.000 1.207 93 R CB 0.553 30.838 30.300 -0.025 0.000 1.162 93 R HN 0.906 nan 8.270 nan 0.000 0.561 94 A N 0.000 122.800 122.820 -0.034 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 94 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486