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 1occ_1_V DATA FIRST_RESID 1 DATA SEQUENCE STALAKPQMR GLLARRLRFH IVGAFMVSLG FATFYKFAVA EKRKKAYADF DATA SEQUENCE YRNYDSMKDF EEMRKAGIFQ SAK 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.600 174.600 0.000 0.000 0.000 1 S CA 0.000 58.200 58.200 0.001 0.000 0.000 1 S CB 0.000 63.200 63.200 0.001 0.000 0.000 2 T N 0.844 115.398 114.554 0.001 0.000 3.225 2 T HA 0.673 5.023 4.350 0.000 0.000 0.356 2 T C -0.731 173.970 174.700 0.001 0.000 1.460 2 T CA 0.041 62.141 62.100 0.001 0.000 1.126 2 T CB 1.382 70.250 68.868 0.000 0.000 1.321 2 T HN 1.686 nan 8.240 nan 0.000 0.478 3 A N 4.129 126.949 122.820 0.001 0.000 2.354 3 A HA 0.689 5.009 4.320 0.000 0.000 0.269 3 A C -0.031 177.553 177.584 0.001 0.000 1.109 3 A CA -0.469 51.569 52.037 0.001 0.000 0.800 3 A CB 0.150 19.151 19.000 0.001 0.000 1.045 3 A HN 0.650 nan 8.150 nan 0.000 0.489 4 L N 1.406 122.630 121.223 0.001 0.000 2.417 4 L HA 0.426 4.766 4.340 0.000 0.000 0.268 4 L C 1.064 177.934 176.870 0.001 0.000 1.158 4 L CA 0.296 55.137 54.840 0.001 0.000 0.819 4 L CB 0.393 42.453 42.059 0.002 0.000 1.112 4 L HN 0.834 nan 8.230 nan 0.000 0.458 5 A N 3.204 126.025 122.820 0.001 0.000 2.322 5 A HA 0.261 4.581 4.320 0.000 0.000 0.269 5 A C 0.314 177.899 177.584 0.001 0.000 1.094 5 A CA -0.561 51.477 52.037 0.001 0.000 0.807 5 A CB 0.168 19.168 19.000 -0.000 0.000 1.047 5 A HN 0.705 nan 8.150 nan 0.000 0.487 6 K N 2.372 122.773 120.400 0.001 0.000 2.402 6 K HA 0.220 4.540 4.320 0.000 0.000 0.285 6 K C -1.847 174.754 176.600 0.002 0.000 1.054 6 K CA -0.938 55.350 56.287 0.002 0.000 1.001 6 K CB 0.233 32.734 32.500 0.002 0.000 0.946 6 K HN 0.642 nan 8.250 nan 0.000 0.473 7 P HA 0.105 nan 4.420 nan 0.000 0.297 7 P C -0.974 176.329 177.300 0.005 0.000 1.307 7 P CA -0.643 62.460 63.100 0.004 0.000 0.773 7 P CB 0.619 32.322 31.700 0.005 0.000 1.265 8 Q N 0.238 120.042 119.800 0.006 0.000 2.295 8 Q HA 0.216 4.556 4.340 0.000 0.000 0.259 8 Q C 0.465 176.471 176.000 0.011 0.000 0.976 8 Q CA 0.362 56.170 55.803 0.008 0.000 0.923 8 Q CB 1.262 30.006 28.738 0.009 0.000 1.185 8 Q HN 0.445 nan 8.270 nan 0.000 0.410 9 M N 2.053 121.659 119.600 0.010 0.000 2.338 9 M HA 0.179 4.659 4.480 0.000 0.000 0.276 9 M C 0.099 176.406 176.300 0.012 0.000 1.057 9 M CA 0.385 55.691 55.300 0.011 0.000 1.079 9 M CB 0.794 33.399 32.600 0.009 0.000 1.547 9 M HN 0.201 nan 8.290 nan 0.000 0.549 10 R N 0.447 120.955 120.500 0.013 0.000 2.532 10 R HA 0.581 4.921 4.340 0.000 0.000 0.295 10 R C 0.700 177.011 176.300 0.018 0.000 0.968 10 R CA -0.157 55.951 56.100 0.014 0.000 0.916 10 R CB 0.872 31.179 30.300 0.012 0.000 1.124 10 R HN 0.286 nan 8.270 nan 0.000 0.463 11 G N 1.803 110.615 108.800 0.020 0.000 2.221 11 G HA2 -0.271 3.689 3.960 0.000 0.000 0.265 11 G HA3 -0.271 3.689 3.960 0.000 0.000 0.265 11 G C 0.589 175.509 174.900 0.032 0.000 1.041 11 G CA 0.265 45.380 45.100 0.025 0.000 0.807 11 G HN 0.598 nan 8.290 nan 0.000 0.502 12 L N -1.321 119.921 121.223 0.031 0.000 2.079 12 L HA -0.055 4.285 4.340 0.000 0.000 0.210 12 L C 2.790 179.689 176.870 0.049 0.000 1.081 12 L CA 1.616 56.478 54.840 0.038 0.000 0.752 12 L CB -0.420 41.658 42.059 0.031 0.000 0.896 12 L HN 0.400 nan 8.230 nan 0.000 0.433 13 L N -0.212 121.035 121.223 0.040 0.000 2.068 13 L HA -0.022 4.318 4.340 0.000 0.000 0.204 13 L C 2.662 179.564 176.870 0.053 0.000 1.076 13 L CA 1.792 56.656 54.840 0.040 0.000 0.753 13 L CB -0.639 41.435 42.059 0.025 0.000 0.910 13 L HN 0.116 nan 8.230 nan 0.000 0.439 14 A N -0.342 122.507 122.820 0.049 0.000 1.883 14 A HA -0.278 4.042 4.320 0.000 0.000 0.217 14 A C 2.352 179.984 177.584 0.080 0.000 1.186 14 A CA 1.993 54.063 52.037 0.056 0.000 0.624 14 A CB -0.626 18.401 19.000 0.045 0.000 0.822 14 A HN 0.415 nan 8.150 nan 0.000 0.444 15 R N -0.649 119.898 120.500 0.079 0.000 2.113 15 R HA -0.162 4.178 4.340 0.000 0.000 0.244 15 R C 2.434 178.833 176.300 0.166 0.000 1.142 15 R CA 2.030 58.190 56.100 0.100 0.000 0.953 15 R CB -0.524 29.823 30.300 0.078 0.000 0.860 15 R HN 0.654 nan 8.270 nan 0.000 0.438 16 R N -0.035 120.566 120.500 0.168 0.000 2.066 16 R HA -0.128 4.212 4.340 0.000 0.000 0.232 16 R C 2.038 178.492 176.300 0.257 0.000 1.131 16 R CA 1.511 57.761 56.100 0.251 0.000 0.955 16 R CB -0.422 29.968 30.300 0.150 0.000 0.851 16 R HN 0.188 nan 8.270 nan 0.000 0.432 17 L N 1.518 122.828 121.223 0.146 0.000 1.989 17 L HA -0.184 4.156 4.340 0.000 0.000 0.211 17 L C 2.345 179.306 176.870 0.152 0.000 1.071 17 L CA 1.825 56.735 54.840 0.117 0.000 0.749 17 L CB -0.492 41.613 42.059 0.076 0.000 0.890 17 L HN 0.113 nan 8.230 nan 0.000 0.431 18 R N -1.436 119.155 120.500 0.152 0.000 2.119 18 R HA -0.247 4.093 4.340 0.000 0.000 0.246 18 R C 2.221 178.651 176.300 0.215 0.000 1.146 18 R CA 1.912 58.105 56.100 0.154 0.000 0.962 18 R CB -0.913 29.462 30.300 0.125 0.000 0.863 18 R HN 0.412 nan 8.270 nan 0.000 0.442 19 F N 1.464 121.454 119.950 0.068 0.000 2.031 19 F HA -0.188 4.339 4.527 0.000 0.000 0.295 19 F C 2.279 178.062 175.800 -0.029 0.000 1.133 19 F CA 1.525 59.523 58.000 -0.005 0.000 1.188 19 F CB -0.993 37.975 39.000 -0.053 0.000 0.974 19 F HN 0.037 nan 8.300 nan 0.000 0.473 20 H N -0.298 118.548 119.070 -0.373 0.000 2.422 20 H HA -0.146 4.410 4.556 0.000 0.000 0.298 20 H C 2.351 177.576 175.328 -0.171 0.000 1.098 20 H CA 1.641 57.397 56.048 -0.487 0.000 1.315 20 H CB -0.483 29.058 29.762 -0.369 0.000 1.382 20 H HN 0.308 nan 8.280 nan 0.000 0.523 21 I N 0.615 121.240 120.570 0.091 0.000 2.315 21 I HA -0.234 3.936 4.170 0.000 0.000 0.251 21 I C 2.375 178.668 176.117 0.293 0.000 1.125 21 I CA 0.788 62.185 61.300 0.163 0.000 1.392 21 I CB -0.329 37.799 38.000 0.213 0.000 1.065 21 I HN -0.049 nan 8.210 nan 0.000 0.424 22 V N 0.306 120.345 119.914 0.208 0.000 2.270 22 V HA -0.182 3.938 4.120 0.000 0.000 0.245 22 V C 2.512 178.712 176.094 0.177 0.000 1.043 22 V CA 1.975 64.413 62.300 0.229 0.000 1.014 22 V CB -1.384 30.533 31.823 0.156 0.000 0.645 22 V HN 0.552 nan 8.190 nan 0.000 0.447 23 G N -0.593 108.216 108.800 0.014 0.000 2.485 23 G HA2 -0.249 3.711 3.960 0.000 0.000 0.221 23 G HA3 -0.249 3.711 3.960 0.000 0.000 0.221 23 G C 1.722 176.635 174.900 0.022 0.000 1.115 23 G CA 1.139 46.224 45.100 -0.025 0.000 0.751 23 G HN 0.620 nan 8.290 nan 0.000 0.567 24 A N 0.426 123.252 122.820 0.010 0.000 1.902 24 A HA 0.146 4.466 4.320 0.000 0.000 0.217 24 A C 2.145 179.662 177.584 -0.111 0.000 1.181 24 A CA 1.319 53.304 52.037 -0.086 0.000 0.623 24 A CB -0.499 18.386 19.000 -0.192 0.000 0.818 24 A HN 0.295 nan 8.150 nan 0.000 0.443 25 F N -0.993 118.971 119.950 0.022 0.000 2.113 25 F HA -0.172 4.355 4.527 0.000 0.000 0.297 25 F C 2.459 178.292 175.800 0.055 0.000 1.103 25 F CA 1.636 59.658 58.000 0.037 0.000 1.248 25 F CB -0.486 38.534 39.000 0.033 0.000 0.999 25 F HN 0.078 nan 8.300 nan 0.000 0.475 26 M N -0.070 119.672 119.600 0.237 0.000 2.080 26 M HA -0.173 4.307 4.480 0.000 0.000 0.260 26 M C 2.252 178.637 176.300 0.141 0.000 1.068 26 M CA 1.275 56.671 55.300 0.161 0.000 1.109 26 M CB -1.262 31.409 32.600 0.119 0.000 1.342 26 M HN -0.046 nan 8.290 nan 0.000 0.405 27 V N 0.010 120.001 119.914 0.128 0.000 2.237 27 V HA -0.289 3.831 4.120 0.000 0.000 0.245 27 V C 2.441 178.704 176.094 0.280 0.000 1.046 27 V CA 2.139 64.547 62.300 0.180 0.000 1.007 27 V CB -1.379 30.537 31.823 0.155 0.000 0.638 27 V HN 0.653 nan 8.190 nan 0.000 0.445 28 S N 0.147 115.939 115.700 0.153 0.000 2.387 28 S HA -0.211 4.259 4.470 0.000 0.000 0.230 28 S C 1.969 176.689 174.600 0.199 0.000 1.035 28 S CA 1.807 60.080 58.200 0.122 0.000 1.014 28 S CB -0.756 62.421 63.200 -0.039 0.000 0.836 28 S HN 0.496 nan 8.310 nan 0.000 0.466 29 L N 1.311 122.649 121.223 0.192 0.000 2.109 29 L HA 0.055 4.395 4.340 0.000 0.000 0.207 29 L C 3.021 180.016 176.870 0.208 0.000 1.086 29 L CA 1.033 55.989 54.840 0.194 0.000 0.760 29 L CB -1.338 40.832 42.059 0.185 0.000 0.910 29 L HN 0.528 nan 8.230 nan 0.000 0.437 30 G N 0.094 109.006 108.800 0.186 0.000 2.511 30 G HA2 -0.304 3.656 3.960 0.000 0.000 0.216 30 G HA3 -0.304 3.656 3.960 0.000 0.000 0.216 30 G C 1.361 176.359 174.900 0.162 0.000 1.218 30 G CA 0.739 45.910 45.100 0.120 0.000 0.788 30 G HN 0.178 nan 8.290 nan 0.000 0.560 31 F N 1.932 121.952 119.950 0.116 0.000 2.115 31 F HA -0.152 4.375 4.527 0.000 0.000 0.300 31 F C 3.085 179.034 175.800 0.250 0.000 1.092 31 F CA 1.333 59.429 58.000 0.161 0.000 1.245 31 F CB -0.377 38.669 39.000 0.077 0.000 0.995 31 F HN 0.263 nan 8.300 nan 0.000 0.481 32 A N 0.028 123.066 122.820 0.364 0.000 1.841 32 A HA -0.215 4.105 4.320 0.000 0.000 0.214 32 A C 2.323 180.069 177.584 0.271 0.000 1.195 32 A CA 2.556 54.752 52.037 0.264 0.000 0.611 32 A CB -1.516 17.591 19.000 0.178 0.000 0.835 32 A HN 0.426 nan 8.150 nan 0.000 0.443 33 T N -2.670 112.044 114.554 0.266 0.000 2.720 33 T HA -0.225 4.125 4.350 0.000 0.000 0.268 33 T C 1.740 176.660 174.700 0.366 0.000 1.037 33 T CA 1.719 63.992 62.100 0.288 0.000 1.144 33 T CB -0.662 68.435 68.868 0.382 0.000 0.864 33 T HN 0.410 nan 8.240 nan 0.000 0.444 34 F N 1.390 121.474 119.950 0.223 0.000 2.069 34 F HA -0.130 4.397 4.527 0.000 0.000 0.298 34 F C 2.261 178.160 175.800 0.165 0.000 1.113 34 F CA 1.383 59.496 58.000 0.189 0.000 1.214 34 F CB -0.879 38.159 39.000 0.064 0.000 0.978 34 F HN 0.206 nan 8.300 nan 0.000 0.474 35 Y N 1.421 121.756 120.300 0.059 0.000 2.165 35 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 35 Y C 2.624 178.413 175.900 -0.185 0.000 1.155 35 Y CA 2.308 60.348 58.100 -0.101 0.000 1.164 35 Y CB -0.598 37.904 38.460 0.070 0.000 0.978 35 Y HN 0.067 nan 8.280 nan 0.000 0.513 36 K N -0.217 120.126 120.400 -0.095 0.000 1.977 36 K HA -0.223 4.097 4.320 0.000 0.000 0.218 36 K C 1.904 178.178 176.600 -0.544 0.000 1.051 36 K CA 2.418 58.486 56.287 -0.366 0.000 0.953 36 K CB -0.695 31.485 32.500 -0.534 0.000 0.727 36 K HN 0.349 nan 8.250 nan 0.000 0.445 37 F N 0.546 120.404 119.950 -0.153 0.000 2.113 37 F HA -0.072 4.455 4.527 0.000 0.000 0.297 37 F C 2.486 178.120 175.800 -0.276 0.000 1.103 37 F CA 1.159 59.058 58.000 -0.169 0.000 1.248 37 F CB -0.841 38.103 39.000 -0.094 0.000 0.999 37 F HN 0.131 nan 8.300 nan 0.000 0.475 38 A N -0.724 121.909 122.820 -0.312 0.000 2.172 38 A HA 0.094 4.414 4.320 0.000 0.000 0.216 38 A C 1.856 179.187 177.584 -0.421 0.000 1.154 38 A CA 1.786 53.549 52.037 -0.458 0.000 0.701 38 A CB -0.556 17.838 19.000 -1.010 0.000 0.789 38 A HN 0.255 nan 8.150 nan 0.000 0.465 39 V N -2.781 116.828 119.914 -0.510 0.000 3.415 39 V HA 0.169 4.289 4.120 0.000 0.000 0.204 39 V C 2.526 178.354 176.094 -0.443 0.000 1.365 39 V CA 0.565 62.541 62.300 -0.539 0.000 1.310 39 V CB -0.778 30.466 31.823 -0.965 0.000 1.231 39 V HN 0.386 nan 8.190 nan 0.000 0.538 40 A N 0.411 122.912 122.820 -0.532 0.000 1.834 40 A HA -0.250 4.070 4.320 0.000 0.000 0.216 40 A C 1.957 179.423 177.584 -0.197 0.000 1.203 40 A CA 2.497 54.350 52.037 -0.306 0.000 0.621 40 A CB -0.686 18.161 19.000 -0.255 0.000 0.841 40 A HN 0.504 nan 8.150 nan 0.000 0.446 41 E N -0.065 120.007 120.200 -0.213 0.000 2.086 41 E HA -0.233 4.117 4.350 0.000 0.000 0.200 41 E C 2.021 178.592 176.600 -0.047 0.000 1.012 41 E CA 1.785 58.121 56.400 -0.107 0.000 0.812 41 E CB -0.250 29.413 29.700 -0.061 0.000 0.743 41 E HN 0.597 nan 8.360 nan 0.000 0.453 42 K N 0.467 120.824 120.400 -0.071 0.000 2.020 42 K HA -0.272 4.048 4.320 0.000 0.000 0.212 42 K C 2.335 178.932 176.600 -0.003 0.000 1.050 42 K CA 1.959 58.222 56.287 -0.040 0.000 0.929 42 K CB -0.297 32.155 32.500 -0.080 0.000 0.714 42 K HN 0.094 nan 8.250 nan 0.000 0.443 43 R N 0.670 121.164 120.500 -0.010 0.000 2.096 43 R HA -0.164 4.176 4.340 0.000 0.000 0.235 43 R C 2.135 178.529 176.300 0.158 0.000 1.127 43 R CA 1.816 57.971 56.100 0.090 0.000 0.968 43 R CB -0.140 30.191 30.300 0.052 0.000 0.861 43 R HN 0.008 nan 8.270 nan 0.000 0.440 44 K N 0.936 121.370 120.400 0.056 0.000 2.113 44 K HA -0.165 4.155 4.320 0.000 0.000 0.208 44 K C 1.970 178.640 176.600 0.115 0.000 1.047 44 K CA 1.811 58.134 56.287 0.060 0.000 0.928 44 K CB -0.092 32.413 32.500 0.009 0.000 0.716 44 K HN 0.183 nan 8.250 nan 0.000 0.446 45 K N -0.671 119.785 120.400 0.092 0.000 2.044 45 K HA -0.003 4.317 4.320 0.000 0.000 0.204 45 K C 1.993 178.655 176.600 0.103 0.000 1.049 45 K CA 1.013 57.353 56.287 0.089 0.000 0.945 45 K CB -0.169 32.364 32.500 0.055 0.000 0.724 45 K HN 0.115 nan 8.250 nan 0.000 0.440 46 A N 0.553 123.422 122.820 0.082 0.000 1.958 46 A HA -0.217 4.103 4.320 0.000 0.000 0.221 46 A C 1.913 179.465 177.584 -0.054 0.000 1.178 46 A CA 1.618 53.656 52.037 0.002 0.000 0.642 46 A CB -0.893 18.072 19.000 -0.058 0.000 0.816 46 A HN 0.465 nan 8.150 nan 0.000 0.453 47 Y N -0.675 119.661 120.300 0.061 0.000 2.286 47 Y HA 0.092 4.642 4.550 0.000 0.000 0.293 47 Y C 2.850 178.901 175.900 0.250 0.000 1.124 47 Y CA 0.696 58.880 58.100 0.140 0.000 1.178 47 Y CB -0.413 38.113 38.460 0.110 0.000 1.010 47 Y HN 0.330 nan 8.280 nan 0.000 0.536 48 A N 0.033 123.026 122.820 0.287 0.000 1.873 48 A HA -0.165 4.155 4.320 0.000 0.000 0.215 48 A C 1.844 179.545 177.584 0.195 0.000 1.186 48 A CA 1.978 54.150 52.037 0.224 0.000 0.616 48 A CB -0.685 18.404 19.000 0.148 0.000 0.823 48 A HN 0.302 nan 8.150 nan 0.000 0.442 49 D N -1.053 119.434 120.400 0.146 0.000 2.097 49 D HA -0.126 4.514 4.640 0.000 0.000 0.195 49 D C 1.614 177.980 176.300 0.109 0.000 0.989 49 D CA 1.186 55.248 54.000 0.103 0.000 0.827 49 D CB -0.463 40.378 40.800 0.069 0.000 0.966 49 D HN 0.426 nan 8.370 nan 0.000 0.456 50 F N 0.583 120.490 119.950 -0.072 0.000 2.025 50 F HA -0.294 4.233 4.527 0.000 0.000 0.297 50 F C 1.891 177.603 175.800 -0.147 0.000 1.132 50 F CA 1.569 59.449 58.000 -0.200 0.000 1.191 50 F CB -0.577 38.152 39.000 -0.452 0.000 0.963 50 F HN -0.019 nan 8.300 nan 0.000 0.481 51 Y N 0.206 120.672 120.300 0.276 0.000 2.680 51 Y HA -0.028 4.522 4.550 0.000 0.000 0.303 51 Y C 2.369 178.345 175.900 0.127 0.000 1.166 51 Y CA 0.731 58.945 58.100 0.189 0.000 1.344 51 Y CB -0.708 37.874 38.460 0.203 0.000 1.002 51 Y HN 0.108 nan 8.280 nan 0.000 0.537 52 R N 0.764 121.376 120.500 0.187 0.000 2.073 52 R HA -0.075 4.265 4.340 0.000 0.000 0.229 52 R C 0.215 176.564 176.300 0.081 0.000 1.120 52 R CA 1.602 57.776 56.100 0.124 0.000 0.967 52 R CB -0.096 30.254 30.300 0.083 0.000 0.862 52 R HN 0.393 nan 8.270 nan 0.000 0.436 53 N N -0.666 118.054 118.700 0.034 0.000 2.416 53 N HA 0.016 4.756 4.740 0.000 0.000 0.267 53 N C -1.479 174.015 175.510 -0.026 0.000 1.294 53 N CA -0.355 52.693 53.050 -0.003 0.000 0.891 53 N CB 0.736 39.201 38.487 -0.036 0.000 1.238 53 N HN 0.086 nan 8.380 nan 0.000 0.508 54 Y N 1.886 122.117 120.300 -0.115 0.000 2.359 54 Y HA 0.195 4.745 4.550 0.000 0.000 0.334 54 Y C -0.423 175.455 175.900 -0.037 0.000 1.058 54 Y CA -0.535 57.472 58.100 -0.155 0.000 1.244 54 Y CB 0.607 38.983 38.460 -0.141 0.000 1.187 54 Y HN 0.036 nan 8.280 nan 0.000 0.510 55 D N 3.625 123.611 120.400 -0.690 0.000 2.464 55 D HA 0.141 4.781 4.640 0.000 0.000 0.243 55 D C 0.685 176.539 176.300 -0.744 0.000 1.104 55 D CA -0.015 53.686 54.000 -0.498 0.000 0.883 55 D CB 0.971 41.617 40.800 -0.257 0.000 1.050 55 D HN 0.627 nan 8.370 nan 0.000 0.524 56 S N 3.364 118.674 115.700 -0.650 0.000 2.370 56 S HA -0.281 4.189 4.470 0.000 0.000 0.226 56 S C 1.867 176.434 174.600 -0.055 0.000 1.033 56 S CA 0.744 58.758 58.200 -0.310 0.000 1.011 56 S CB -0.269 62.984 63.200 0.089 0.000 0.852 56 S HN 0.486 nan 8.310 nan 0.000 0.457 57 M N 2.404 121.979 119.600 -0.040 0.000 2.086 57 M HA 0.026 4.506 4.480 0.000 0.000 0.261 57 M C 2.147 178.513 176.300 0.109 0.000 1.067 57 M CA 1.853 57.197 55.300 0.073 0.000 1.116 57 M CB -0.646 31.968 32.600 0.024 0.000 1.348 57 M HN 0.424 nan 8.290 nan 0.000 0.407 58 K N -0.702 119.688 120.400 -0.018 0.000 2.057 58 K HA -0.238 4.082 4.320 0.000 0.000 0.207 58 K C 1.822 178.417 176.600 -0.008 0.000 1.049 58 K CA 2.070 58.341 56.287 -0.027 0.000 0.931 58 K CB -0.454 31.993 32.500 -0.090 0.000 0.714 58 K HN 0.356 nan 8.250 nan 0.000 0.440 59 D N -0.068 120.314 120.400 -0.030 0.000 2.123 59 D HA -0.204 4.436 4.640 0.000 0.000 0.196 59 D C 1.725 178.113 176.300 0.147 0.000 0.992 59 D CA 1.023 55.059 54.000 0.059 0.000 0.833 59 D CB -0.212 40.661 40.800 0.122 0.000 0.954 59 D HN 0.303 nan 8.370 nan 0.000 0.455 60 F N 1.521 121.529 119.950 0.097 0.000 2.102 60 F HA -0.141 4.386 4.527 0.000 0.000 0.298 60 F C 2.121 178.031 175.800 0.183 0.000 1.105 60 F CA 1.410 59.520 58.000 0.183 0.000 1.239 60 F CB -0.275 38.785 39.000 0.100 0.000 0.991 60 F HN -0.136 nan 8.300 nan 0.000 0.474 61 E N 0.904 121.032 120.200 -0.120 0.000 2.049 61 E HA -0.248 4.102 4.350 0.000 0.000 0.198 61 E C 2.162 178.638 176.600 -0.207 0.000 1.007 61 E CA 1.894 58.166 56.400 -0.213 0.000 0.809 61 E CB -0.681 29.012 29.700 -0.013 0.000 0.749 61 E HN 0.633 nan 8.360 nan 0.000 0.450 62 E N 0.141 120.274 120.200 -0.111 0.000 2.097 62 E HA -0.185 4.165 4.350 0.000 0.000 0.196 62 E C 2.204 178.722 176.600 -0.137 0.000 1.000 62 E CA 1.238 57.582 56.400 -0.093 0.000 0.804 62 E CB -0.200 29.470 29.700 -0.050 0.000 0.740 62 E HN 0.280 nan 8.360 nan 0.000 0.454 63 M N -0.023 119.480 119.600 -0.162 0.000 2.132 63 M HA -0.121 4.359 4.480 0.000 0.000 0.263 63 M C 2.509 178.595 176.300 -0.355 0.000 1.065 63 M CA 1.123 56.266 55.300 -0.262 0.000 1.122 63 M CB -0.231 32.238 32.600 -0.219 0.000 1.365 63 M HN 0.000 nan 8.290 nan 0.000 0.411 64 R N 0.948 121.253 120.500 -0.326 0.000 2.083 64 R HA -0.155 4.185 4.340 0.000 0.000 0.237 64 R C 2.055 178.269 176.300 -0.143 0.000 1.137 64 R CA 1.603 57.569 56.100 -0.223 0.000 0.951 64 R CB -0.072 29.909 30.300 -0.533 0.000 0.851 64 R HN 0.258 nan 8.270 nan 0.000 0.434 65 K N -0.468 119.839 120.400 -0.155 0.000 2.209 65 K HA -0.074 4.246 4.320 0.000 0.000 0.204 65 K C 1.694 178.239 176.600 -0.092 0.000 1.048 65 K CA 1.152 57.381 56.287 -0.097 0.000 0.940 65 K CB 0.032 32.482 32.500 -0.083 0.000 0.729 65 K HN 0.243 nan 8.250 nan 0.000 0.451 66 A N 0.085 122.829 122.820 -0.128 0.000 2.208 66 A HA 0.124 4.444 4.320 0.000 0.000 0.209 66 A C 1.276 178.790 177.584 -0.117 0.000 1.161 66 A CA 0.930 52.896 52.037 -0.118 0.000 0.782 66 A CB -0.244 18.675 19.000 -0.135 0.000 0.816 66 A HN 0.414 nan 8.150 nan 0.000 0.477 67 G N 0.052 108.780 108.800 -0.121 0.000 2.147 67 G HA2 -0.333 3.627 3.960 0.000 0.000 0.244 67 G HA3 -0.333 3.627 3.960 0.000 0.000 0.244 67 G C 0.836 175.666 174.900 -0.116 0.000 1.005 67 G CA 0.648 45.697 45.100 -0.084 0.000 0.713 67 G HN 1.227 nan 8.290 nan 0.000 0.515 68 I N -3.458 116.958 120.570 -0.256 0.000 2.353 68 I HA 0.341 4.511 4.170 0.000 0.000 0.248 68 I C 1.311 177.287 176.117 -0.236 0.000 1.119 68 I CA 0.202 61.316 61.300 -0.310 0.000 1.417 68 I CB -0.234 37.481 38.000 -0.475 0.000 1.078 68 I HN -0.023 nan 8.210 nan 0.000 0.421 69 F N 2.552 122.511 119.950 0.015 0.000 2.406 69 F HA 0.233 4.760 4.527 0.000 0.000 0.327 69 F C 1.622 177.447 175.800 0.041 0.000 1.153 69 F CA -0.652 57.377 58.000 0.047 0.000 1.218 69 F CB 0.611 39.665 39.000 0.089 0.000 1.215 69 F HN 0.122 nan 8.300 nan 0.000 0.570 70 Q N -0.979 118.990 119.800 0.281 0.000 2.246 70 Q HA 0.106 4.446 4.340 0.000 0.000 0.222 70 Q C 0.942 177.019 176.000 0.128 0.000 0.851 70 Q CA 0.606 56.502 55.803 0.156 0.000 0.945 70 Q CB 0.211 29.013 28.738 0.107 0.000 1.122 70 Q HN 0.631 nan 8.270 nan 0.000 0.508 71 S N -0.192 115.592 115.700 0.140 0.000 2.511 71 S HA 0.526 4.996 4.470 0.000 0.000 0.214 71 S C 0.635 175.281 174.600 0.076 0.000 0.997 71 S CA 0.010 58.251 58.200 0.069 0.000 0.908 71 S CB 0.836 64.040 63.200 0.007 0.000 0.803 71 S HN 0.386 nan 8.310 nan 0.000 0.504 72 A N 1.101 124.011 122.820 0.150 0.000 2.547 72 A HA 0.635 4.955 4.320 0.000 0.000 0.279 72 A C -0.464 177.251 177.584 0.219 0.000 1.088 72 A CA -0.828 51.320 52.037 0.186 0.000 0.796 72 A CB 1.055 20.214 19.000 0.266 0.000 1.308 72 A HN 0.261 nan 8.150 nan 0.000 0.415 73 K N 0.000 120.483 120.400 0.139 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.347 56.287 0.101 0.000 0.838 73 K CB 0.000 32.542 32.500 0.070 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543