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 2occ_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 0.000 174.601 174.600 0.002 0.000 0.000 1 S CA 0.000 58.201 58.200 0.001 0.000 0.000 1 S CB 0.000 63.201 63.200 0.001 0.000 0.000 2 T N 0.499 115.054 114.554 0.002 0.000 2.971 2 T HA 0.671 5.021 4.350 0.000 0.000 0.304 2 T C -1.154 173.547 174.700 0.002 0.000 1.038 2 T CA -0.046 62.055 62.100 0.002 0.000 1.007 2 T CB 1.056 69.925 68.868 0.002 0.000 1.055 2 T HN 1.052 nan 8.240 nan 0.000 0.451 3 A N 5.662 128.484 122.820 0.002 0.000 2.409 3 A HA 0.586 4.906 4.320 0.000 0.000 0.267 3 A C 0.250 177.836 177.584 0.003 0.000 1.127 3 A CA -0.500 51.538 52.037 0.002 0.000 0.795 3 A CB -0.042 18.959 19.000 0.002 0.000 1.061 3 A HN 0.742 nan 8.150 nan 0.000 0.502 4 L N 1.984 123.208 121.223 0.003 0.000 2.426 4 L HA 0.345 4.685 4.340 0.000 0.000 0.271 4 L C 1.137 178.010 176.870 0.004 0.000 1.169 4 L CA 0.393 55.235 54.840 0.003 0.000 0.836 4 L CB 0.233 42.294 42.059 0.003 0.000 1.112 4 L HN 0.848 nan 8.230 nan 0.000 0.465 5 A N 4.254 127.076 122.820 0.004 0.000 2.366 5 A HA 0.171 4.491 4.320 0.000 0.000 0.249 5 A C 0.452 178.039 177.584 0.005 0.000 1.084 5 A CA -0.416 51.624 52.037 0.005 0.000 0.794 5 A CB 0.138 19.142 19.000 0.006 0.000 1.034 5 A HN 0.720 nan 8.150 nan 0.000 0.491 6 K N 1.779 122.182 120.400 0.005 0.000 2.383 6 K HA 0.249 4.569 4.320 0.000 0.000 0.286 6 K C -1.894 174.710 176.600 0.007 0.000 1.051 6 K CA -1.028 55.262 56.287 0.005 0.000 0.974 6 K CB 0.264 32.767 32.500 0.005 0.000 0.968 6 K HN 0.647 nan 8.250 nan 0.000 0.475 7 P HA 0.104 nan 4.420 nan 0.000 0.284 7 P C -0.956 176.349 177.300 0.009 0.000 1.292 7 P CA -0.655 62.450 63.100 0.008 0.000 0.800 7 P CB 0.655 32.359 31.700 0.007 0.000 1.188 8 Q N 0.332 120.139 119.800 0.011 0.000 2.296 8 Q HA 0.208 4.548 4.340 0.000 0.000 0.262 8 Q C 0.328 176.334 176.000 0.010 0.000 0.981 8 Q CA 0.405 56.215 55.803 0.012 0.000 0.905 8 Q CB 1.212 29.960 28.738 0.017 0.000 1.186 8 Q HN 0.448 nan 8.270 nan 0.000 0.399 9 M N 2.312 121.917 119.600 0.008 0.000 2.279 9 M HA 0.201 4.681 4.480 0.000 0.000 0.299 9 M C -0.007 176.296 176.300 0.006 0.000 0.970 9 M CA 0.274 55.578 55.300 0.006 0.000 1.065 9 M CB 0.897 33.500 32.600 0.004 0.000 1.669 9 M HN 0.216 nan 8.290 nan 0.000 0.582 10 R N 0.275 120.780 120.500 0.008 0.000 2.664 10 R HA 0.621 4.961 4.340 0.000 0.000 0.286 10 R C 0.582 176.888 176.300 0.011 0.000 0.967 10 R CA -0.382 55.723 56.100 0.008 0.000 0.933 10 R CB 1.057 31.361 30.300 0.008 0.000 1.146 10 R HN 0.235 nan 8.270 nan 0.000 0.468 11 G N 1.726 110.532 108.800 0.010 0.000 2.295 11 G HA2 -0.253 3.707 3.960 0.000 0.000 0.287 11 G HA3 -0.253 3.707 3.960 0.000 0.000 0.287 11 G C 0.459 175.368 174.900 0.015 0.000 1.055 11 G CA 0.189 45.297 45.100 0.013 0.000 0.922 11 G HN 0.581 nan 8.290 nan 0.000 0.503 12 L N -1.391 119.838 121.223 0.009 0.000 2.156 12 L HA 0.091 4.431 4.340 0.000 0.000 0.208 12 L C 2.750 179.621 176.870 0.002 0.000 1.095 12 L CA 1.119 55.964 54.840 0.008 0.000 0.770 12 L CB -0.350 41.709 42.059 0.000 0.000 0.914 12 L HN 0.392 nan 8.230 nan 0.000 0.439 13 L N 0.101 121.322 121.223 -0.003 0.000 2.068 13 L HA -0.003 4.337 4.340 0.000 0.000 0.204 13 L C 2.649 179.522 176.870 0.004 0.000 1.076 13 L CA 1.785 56.618 54.840 -0.011 0.000 0.753 13 L CB -0.585 41.467 42.059 -0.013 0.000 0.910 13 L HN 0.112 nan 8.230 nan 0.000 0.439 14 A N -0.187 122.642 122.820 0.015 0.000 1.902 14 A HA -0.262 4.058 4.320 0.000 0.000 0.217 14 A C 2.522 180.136 177.584 0.050 0.000 1.181 14 A CA 1.867 53.922 52.037 0.029 0.000 0.623 14 A CB -0.698 18.318 19.000 0.026 0.000 0.818 14 A HN 0.516 nan 8.150 nan 0.000 0.443 15 R N -0.432 120.098 120.500 0.050 0.000 2.081 15 R HA -0.145 4.195 4.340 0.000 0.000 0.235 15 R C 2.389 178.757 176.300 0.112 0.000 1.131 15 R CA 1.706 57.853 56.100 0.078 0.000 0.960 15 R CB -0.318 30.020 30.300 0.064 0.000 0.856 15 R HN 0.532 nan 8.270 nan 0.000 0.436 16 R N 0.288 120.826 120.500 0.063 0.000 2.092 16 R HA -0.136 4.204 4.340 0.000 0.000 0.231 16 R C 2.283 178.641 176.300 0.096 0.000 1.119 16 R CA 1.339 57.463 56.100 0.041 0.000 0.970 16 R CB -0.272 29.980 30.300 -0.081 0.000 0.864 16 R HN 0.291 nan 8.270 nan 0.000 0.440 17 L N 0.977 122.245 121.223 0.074 0.000 2.005 17 L HA -0.097 4.243 4.340 0.000 0.000 0.207 17 L C 2.168 179.149 176.870 0.185 0.000 1.072 17 L CA 1.723 56.623 54.840 0.101 0.000 0.744 17 L CB -0.428 41.668 42.059 0.061 0.000 0.895 17 L HN -0.008 nan 8.230 nan 0.000 0.433 18 R N -1.044 119.553 120.500 0.162 0.000 2.133 18 R HA -0.231 4.109 4.340 0.000 0.000 0.247 18 R C 1.988 178.418 176.300 0.217 0.000 1.151 18 R CA 1.961 58.153 56.100 0.154 0.000 0.971 18 R CB -1.179 29.186 30.300 0.108 0.000 0.866 18 R HN 0.492 nan 8.270 nan 0.000 0.447 19 F N 0.305 120.322 119.950 0.113 0.000 2.022 19 F HA -0.139 4.388 4.527 0.000 0.000 0.293 19 F C 2.014 177.865 175.800 0.085 0.000 1.142 19 F CA 1.801 59.858 58.000 0.094 0.000 1.177 19 F CB -0.963 38.117 39.000 0.134 0.000 0.982 19 F HN 0.070 nan 8.300 nan 0.000 0.473 20 H N -0.297 119.097 119.070 0.539 0.000 2.422 20 H HA -0.130 4.426 4.556 0.000 0.000 0.298 20 H C 2.076 177.541 175.328 0.227 0.000 1.098 20 H CA 1.676 57.927 56.048 0.339 0.000 1.315 20 H CB -0.674 29.151 29.762 0.105 0.000 1.382 20 H HN 0.278 nan 8.280 nan 0.000 0.523 21 I N -0.142 120.615 120.570 0.311 0.000 2.423 21 I HA -0.209 3.961 4.170 0.000 0.000 0.254 21 I C 1.944 178.263 176.117 0.336 0.000 1.151 21 I CA 0.793 62.257 61.300 0.273 0.000 1.421 21 I CB -0.227 37.919 38.000 0.244 0.000 1.079 21 I HN 0.064 nan 8.210 nan 0.000 0.431 22 V N 0.112 120.163 119.914 0.229 0.000 2.283 22 V HA -0.116 4.004 4.120 0.000 0.000 0.243 22 V C 2.511 178.707 176.094 0.169 0.000 1.039 22 V CA 1.800 64.199 62.300 0.164 0.000 1.016 22 V CB -1.458 30.367 31.823 0.004 0.000 0.650 22 V HN 0.508 nan 8.190 nan 0.000 0.449 23 G N -0.458 108.421 108.800 0.133 0.000 2.479 23 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 23 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 23 G C 1.683 176.631 174.900 0.080 0.000 1.115 23 G CA 1.077 46.237 45.100 0.100 0.000 0.757 23 G HN 0.595 nan 8.290 nan 0.000 0.560 24 A N 0.381 123.257 122.820 0.093 0.000 1.897 24 A HA 0.209 4.529 4.320 0.000 0.000 0.215 24 A C 2.102 179.607 177.584 -0.131 0.000 1.181 24 A CA 1.041 53.053 52.037 -0.042 0.000 0.620 24 A CB -0.453 18.500 19.000 -0.078 0.000 0.821 24 A HN 0.279 nan 8.150 nan 0.000 0.443 25 F N -0.487 119.460 119.950 -0.005 0.000 2.186 25 F HA -0.187 4.340 4.527 0.000 0.000 0.299 25 F C 2.541 178.336 175.800 -0.007 0.000 1.090 25 F CA 1.315 59.310 58.000 -0.008 0.000 1.307 25 F CB -0.281 38.719 39.000 0.001 0.000 1.019 25 F HN 0.089 nan 8.300 nan 0.000 0.489 26 M N -0.264 119.432 119.600 0.159 0.000 2.065 26 M HA -0.173 4.307 4.480 0.000 0.000 0.259 26 M C 2.418 178.750 176.300 0.052 0.000 1.071 26 M CA 1.372 56.731 55.300 0.099 0.000 1.109 26 M CB -1.537 31.106 32.600 0.073 0.000 1.313 26 M HN -0.023 nan 8.290 nan 0.000 0.408 27 V N 0.775 120.681 119.914 -0.013 0.000 2.332 27 V HA -0.266 3.854 4.120 0.000 0.000 0.248 27 V C 2.642 178.595 176.094 -0.235 0.000 1.055 27 V CA 2.140 64.377 62.300 -0.105 0.000 1.038 27 V CB -1.374 30.342 31.823 -0.178 0.000 0.651 27 V HN 0.629 nan 8.190 nan 0.000 0.450 28 S N -0.163 115.398 115.700 -0.231 0.000 2.387 28 S HA -0.068 4.402 4.470 0.000 0.000 0.226 28 S C 1.941 176.527 174.600 -0.023 0.000 1.026 28 S CA 1.201 59.261 58.200 -0.234 0.000 0.972 28 S CB -0.579 62.468 63.200 -0.254 0.000 0.814 28 S HN 0.499 nan 8.310 nan 0.000 0.477 29 L N 1.347 122.603 121.223 0.056 0.000 2.376 29 L HA 0.114 4.454 4.340 0.000 0.000 0.219 29 L C 2.754 179.742 176.870 0.197 0.000 1.133 29 L CA 0.726 55.647 54.840 0.134 0.000 0.816 29 L CB -0.817 41.333 42.059 0.152 0.000 0.933 29 L HN 0.543 nan 8.230 nan 0.000 0.449 30 G N -0.275 108.652 108.800 0.212 0.000 2.414 30 G HA2 -0.250 3.710 3.960 0.000 0.000 0.215 30 G HA3 -0.250 3.710 3.960 0.000 0.000 0.215 30 G C 1.277 176.451 174.900 0.456 0.000 1.188 30 G CA 0.256 45.540 45.100 0.307 0.000 0.783 30 G HN 0.145 nan 8.290 nan 0.000 0.537 31 F N 1.992 122.011 119.950 0.115 0.000 2.161 31 F HA 0.040 4.567 4.527 0.000 0.000 0.300 31 F C 2.971 178.914 175.800 0.237 0.000 1.089 31 F CA 0.305 58.390 58.000 0.143 0.000 1.282 31 F CB -0.860 38.176 39.000 0.060 0.000 1.010 31 F HN 0.265 nan 8.300 nan 0.000 0.485 32 A N -0.018 123.023 122.820 0.369 0.000 1.854 32 A HA -0.172 4.148 4.320 0.000 0.000 0.214 32 A C 2.295 180.029 177.584 0.250 0.000 1.192 32 A CA 2.348 54.538 52.037 0.256 0.000 0.611 32 A CB -1.416 17.677 19.000 0.154 0.000 0.832 32 A HN 0.402 nan 8.150 nan 0.000 0.442 33 T N -3.087 111.616 114.554 0.248 0.000 2.915 33 T HA -0.140 4.210 4.350 0.000 0.000 0.269 33 T C 1.639 176.522 174.700 0.305 0.000 1.071 33 T CA 1.465 63.697 62.100 0.220 0.000 1.132 33 T CB -0.501 68.571 68.868 0.340 0.000 0.878 33 T HN 0.382 nan 8.240 nan 0.000 0.479 34 F N 0.767 120.851 119.950 0.222 0.000 2.163 34 F HA 0.047 4.574 4.527 0.000 0.000 0.297 34 F C 2.150 178.026 175.800 0.127 0.000 1.094 34 F CA 0.535 58.648 58.000 0.188 0.000 1.290 34 F CB -0.498 38.569 39.000 0.111 0.000 1.017 34 F HN 0.157 nan 8.300 nan 0.000 0.483 35 Y N 1.433 121.793 120.300 0.100 0.000 2.181 35 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 35 Y C 2.599 178.396 175.900 -0.172 0.000 1.146 35 Y CA 2.266 60.339 58.100 -0.046 0.000 1.164 35 Y CB -0.566 37.934 38.460 0.067 0.000 0.982 35 Y HN 0.126 nan 8.280 nan 0.000 0.515 36 K N -0.505 119.835 120.400 -0.100 0.000 2.009 36 K HA -0.216 4.104 4.320 0.000 0.000 0.210 36 K C 1.718 177.997 176.600 -0.536 0.000 1.049 36 K CA 2.324 58.392 56.287 -0.365 0.000 0.929 36 K CB -0.498 31.672 32.500 -0.551 0.000 0.714 36 K HN 0.318 nan 8.250 nan 0.000 0.440 37 F N 0.200 120.045 119.950 -0.174 0.000 2.234 37 F HA 0.107 4.633 4.527 0.000 0.000 0.296 37 F C 2.351 177.973 175.800 -0.297 0.000 1.089 37 F CA 0.841 58.725 58.000 -0.193 0.000 1.343 37 F CB -0.520 38.403 39.000 -0.128 0.000 1.040 37 F HN 0.105 nan 8.300 nan 0.000 0.498 38 A N -0.771 121.842 122.820 -0.345 0.000 2.167 38 A HA 0.175 4.495 4.320 0.000 0.000 0.214 38 A C 1.848 179.187 177.584 -0.410 0.000 1.151 38 A CA 1.474 53.236 52.037 -0.459 0.000 0.735 38 A CB -0.446 17.993 19.000 -0.935 0.000 0.802 38 A HN 0.215 nan 8.150 nan 0.000 0.467 39 V N -2.403 117.208 119.914 -0.506 0.000 3.279 39 V HA 0.164 4.284 4.120 0.000 0.000 0.213 39 V C 2.602 178.446 176.094 -0.417 0.000 1.335 39 V CA 0.688 62.671 62.300 -0.528 0.000 1.317 39 V CB -0.694 30.567 31.823 -0.937 0.000 1.209 39 V HN 0.376 nan 8.190 nan 0.000 0.525 40 A N 0.253 122.784 122.820 -0.482 0.000 1.858 40 A HA -0.186 4.134 4.320 0.000 0.000 0.216 40 A C 1.991 179.483 177.584 -0.153 0.000 1.190 40 A CA 1.966 53.851 52.037 -0.253 0.000 0.617 40 A CB -0.442 18.444 19.000 -0.190 0.000 0.827 40 A HN 0.506 nan 8.150 nan 0.000 0.443 41 E N -0.196 119.913 120.200 -0.152 0.000 2.150 41 E HA -0.170 4.180 4.350 0.000 0.000 0.193 41 E C 1.948 178.537 176.600 -0.019 0.000 0.985 41 E CA 1.250 57.621 56.400 -0.050 0.000 0.814 41 E CB -0.337 29.384 29.700 0.035 0.000 0.752 41 E HN 0.744 nan 8.360 nan 0.000 0.466 42 K N 1.209 121.578 120.400 -0.052 0.000 2.057 42 K HA -0.173 4.147 4.320 0.000 0.000 0.207 42 K C 2.267 178.871 176.600 0.007 0.000 1.049 42 K CA 1.350 57.618 56.287 -0.031 0.000 0.931 42 K CB -0.015 32.443 32.500 -0.070 0.000 0.714 42 K HN -0.066 nan 8.250 nan 0.000 0.440 43 R N 0.869 121.371 120.500 0.003 0.000 2.092 43 R HA -0.096 4.244 4.340 0.000 0.000 0.231 43 R C 1.979 178.378 176.300 0.165 0.000 1.119 43 R CA 1.473 57.630 56.100 0.096 0.000 0.970 43 R CB 0.022 30.351 30.300 0.049 0.000 0.864 43 R HN 0.106 nan 8.270 nan 0.000 0.440 44 K N 0.353 120.797 120.400 0.072 0.000 2.097 44 K HA -0.143 4.177 4.320 0.000 0.000 0.206 44 K C 2.122 178.801 176.600 0.131 0.000 1.049 44 K CA 1.296 57.632 56.287 0.082 0.000 0.933 44 K CB 0.001 32.520 32.500 0.032 0.000 0.717 44 K HN 0.110 nan 8.250 nan 0.000 0.442 45 K N 0.495 120.955 120.400 0.100 0.000 2.031 45 K HA -0.066 4.254 4.320 0.000 0.000 0.205 45 K C 2.096 178.758 176.600 0.104 0.000 1.049 45 K CA 1.036 57.377 56.287 0.090 0.000 0.939 45 K CB -0.049 32.485 32.500 0.056 0.000 0.717 45 K HN 0.082 nan 8.250 nan 0.000 0.438 46 A N 0.360 123.238 122.820 0.097 0.000 1.940 46 A HA -0.194 4.126 4.320 0.000 0.000 0.219 46 A C 1.901 179.470 177.584 -0.026 0.000 1.176 46 A CA 1.424 53.476 52.037 0.026 0.000 0.631 46 A CB -0.735 18.253 19.000 -0.021 0.000 0.814 46 A HN 0.385 nan 8.150 nan 0.000 0.446 47 Y N -0.543 119.794 120.300 0.061 0.000 2.243 47 Y HA 0.076 4.626 4.550 0.000 0.000 0.293 47 Y C 2.894 178.934 175.900 0.234 0.000 1.124 47 Y CA 0.728 58.911 58.100 0.139 0.000 1.159 47 Y CB -0.514 38.023 38.460 0.128 0.000 1.008 47 Y HN 0.310 nan 8.280 nan 0.000 0.527 48 A N -0.078 122.917 122.820 0.290 0.000 1.933 48 A HA -0.178 4.142 4.320 0.000 0.000 0.218 48 A C 1.784 179.476 177.584 0.180 0.000 1.175 48 A CA 2.064 54.234 52.037 0.223 0.000 0.628 48 A CB -0.639 18.451 19.000 0.150 0.000 0.814 48 A HN 0.333 nan 8.150 nan 0.000 0.444 49 D N -1.205 119.276 120.400 0.135 0.000 2.084 49 D HA -0.086 4.554 4.640 0.000 0.000 0.196 49 D C 1.614 177.962 176.300 0.080 0.000 0.985 49 D CA 1.073 55.125 54.000 0.087 0.000 0.826 49 D CB -0.458 40.377 40.800 0.058 0.000 0.978 49 D HN 0.409 nan 8.370 nan 0.000 0.456 50 F N 0.463 120.344 119.950 -0.114 0.000 2.043 50 F HA -0.293 4.234 4.527 0.000 0.000 0.297 50 F C 1.822 177.484 175.800 -0.230 0.000 1.121 50 F CA 1.545 59.390 58.000 -0.257 0.000 1.199 50 F CB -0.451 38.232 39.000 -0.527 0.000 0.968 50 F HN 0.004 nan 8.300 nan 0.000 0.478 51 Y N -0.027 120.407 120.300 0.224 0.000 2.632 51 Y HA -0.022 4.528 4.550 0.000 0.000 0.301 51 Y C 2.300 178.273 175.900 0.121 0.000 1.172 51 Y CA 0.815 59.012 58.100 0.162 0.000 1.328 51 Y CB -0.655 37.911 38.460 0.177 0.000 1.016 51 Y HN 0.085 nan 8.280 nan 0.000 0.529 52 R N 0.691 121.295 120.500 0.174 0.000 2.055 52 R HA -0.010 4.330 4.340 0.000 0.000 0.226 52 R C 0.677 177.023 176.300 0.077 0.000 1.135 52 R CA 1.499 57.670 56.100 0.118 0.000 0.959 52 R CB -0.003 30.344 30.300 0.078 0.000 0.854 52 R HN 0.075 nan 8.270 nan 0.000 0.431 53 N N 0.136 118.848 118.700 0.020 0.000 2.453 53 N HA -0.010 4.730 4.740 0.000 0.000 0.270 53 N C -1.449 174.036 175.510 -0.040 0.000 1.195 53 N CA -0.082 52.959 53.050 -0.015 0.000 0.902 53 N CB 0.581 39.043 38.487 -0.042 0.000 1.186 53 N HN 0.191 nan 8.380 nan 0.000 0.510 54 Y N 1.108 121.327 120.300 -0.136 0.000 2.334 54 Y HA 0.305 4.855 4.550 0.000 0.000 0.328 54 Y C -0.380 175.493 175.900 -0.045 0.000 1.130 54 Y CA -0.647 57.346 58.100 -0.178 0.000 1.163 54 Y CB 0.943 39.281 38.460 -0.203 0.000 1.207 54 Y HN -0.038 nan 8.280 nan 0.000 0.471 55 D N 3.349 123.276 120.400 -0.788 0.000 2.542 55 D HA 0.121 4.761 4.640 0.000 0.000 0.252 55 D C 0.366 176.176 176.300 -0.817 0.000 1.222 55 D CA 0.027 53.693 54.000 -0.556 0.000 0.895 55 D CB 1.679 42.308 40.800 -0.285 0.000 1.207 55 D HN 0.754 nan 8.370 nan 0.000 0.558 56 S N 3.459 118.819 115.700 -0.567 0.000 2.399 56 S HA -0.169 4.301 4.470 0.000 0.000 0.231 56 S C 1.890 176.472 174.600 -0.031 0.000 1.022 56 S CA 0.440 58.503 58.200 -0.227 0.000 0.983 56 S CB -0.009 63.251 63.200 0.098 0.000 0.803 56 S HN 0.455 nan 8.310 nan 0.000 0.480 57 M N 2.064 121.641 119.600 -0.038 0.000 2.099 57 M HA 0.058 4.538 4.480 0.000 0.000 0.262 57 M C 2.336 178.687 176.300 0.086 0.000 1.067 57 M CA 1.651 56.993 55.300 0.070 0.000 1.124 57 M CB -1.154 31.463 32.600 0.029 0.000 1.353 57 M HN 0.508 nan 8.290 nan 0.000 0.410 58 K N 0.104 120.484 120.400 -0.034 0.000 2.032 58 K HA -0.244 4.076 4.320 0.000 0.000 0.209 58 K C 1.719 178.309 176.600 -0.017 0.000 1.048 58 K CA 2.123 58.384 56.287 -0.043 0.000 0.927 58 K CB -0.201 32.236 32.500 -0.105 0.000 0.712 58 K HN 0.110 nan 8.250 nan 0.000 0.441 59 D N -0.151 120.229 120.400 -0.034 0.000 2.117 59 D HA -0.192 4.448 4.640 0.000 0.000 0.197 59 D C 1.752 178.147 176.300 0.160 0.000 0.987 59 D CA 0.984 55.027 54.000 0.072 0.000 0.829 59 D CB -0.222 40.669 40.800 0.151 0.000 0.961 59 D HN 0.298 nan 8.370 nan 0.000 0.460 60 F N 1.511 121.527 119.950 0.110 0.000 2.102 60 F HA -0.133 4.394 4.527 0.000 0.000 0.298 60 F C 2.121 178.046 175.800 0.208 0.000 1.105 60 F CA 1.361 59.482 58.000 0.203 0.000 1.239 60 F CB -0.272 38.790 39.000 0.103 0.000 0.991 60 F HN -0.137 nan 8.300 nan 0.000 0.474 61 E N 0.893 121.006 120.200 -0.145 0.000 2.038 61 E HA -0.238 4.112 4.350 0.000 0.000 0.195 61 E C 2.167 178.645 176.600 -0.203 0.000 1.000 61 E CA 1.872 58.137 56.400 -0.224 0.000 0.803 61 E CB -0.577 29.108 29.700 -0.025 0.000 0.750 61 E HN 0.633 nan 8.360 nan 0.000 0.448 62 E N 0.016 120.150 120.200 -0.109 0.000 2.118 62 E HA -0.170 4.180 4.350 0.000 0.000 0.195 62 E C 2.196 178.716 176.600 -0.133 0.000 0.992 62 E CA 1.057 57.402 56.400 -0.090 0.000 0.804 62 E CB -0.175 29.498 29.700 -0.045 0.000 0.741 62 E HN 0.265 nan 8.360 nan 0.000 0.458 63 M N 0.021 119.526 119.600 -0.159 0.000 2.156 63 M HA -0.117 4.363 4.480 0.000 0.000 0.264 63 M C 2.509 178.596 176.300 -0.354 0.000 1.067 63 M CA 1.140 56.283 55.300 -0.260 0.000 1.131 63 M CB -0.131 32.339 32.600 -0.217 0.000 1.368 63 M HN -0.015 nan 8.290 nan 0.000 0.416 64 R N 0.822 121.126 120.500 -0.327 0.000 2.070 64 R HA -0.199 4.141 4.340 0.000 0.000 0.233 64 R C 2.145 178.363 176.300 -0.136 0.000 1.137 64 R CA 1.841 57.818 56.100 -0.205 0.000 0.945 64 R CB -0.189 29.820 30.300 -0.486 0.000 0.845 64 R HN 0.183 nan 8.270 nan 0.000 0.430 65 K N -0.336 119.977 120.400 -0.146 0.000 2.211 65 K HA -0.098 4.222 4.320 0.000 0.000 0.204 65 K C 1.489 178.039 176.600 -0.085 0.000 1.047 65 K CA 1.348 57.582 56.287 -0.090 0.000 0.935 65 K CB -0.032 32.421 32.500 -0.077 0.000 0.728 65 K HN 0.297 nan 8.250 nan 0.000 0.452 66 A N -0.035 122.714 122.820 -0.118 0.000 2.238 66 A HA 0.186 4.506 4.320 0.000 0.000 0.208 66 A C 1.235 178.754 177.584 -0.109 0.000 1.177 66 A CA 0.721 52.693 52.037 -0.109 0.000 0.804 66 A CB -0.362 18.562 19.000 -0.127 0.000 0.823 66 A HN 0.480 nan 8.150 nan 0.000 0.482 67 G N 0.081 108.816 108.800 -0.108 0.000 2.160 67 G HA2 -0.335 3.625 3.960 0.000 0.000 0.251 67 G HA3 -0.335 3.625 3.960 0.000 0.000 0.251 67 G C 0.796 175.630 174.900 -0.111 0.000 1.008 67 G CA 0.712 45.766 45.100 -0.076 0.000 0.724 67 G HN 1.231 nan 8.290 nan 0.000 0.514 68 I N -3.681 116.745 120.570 -0.241 0.000 2.333 68 I HA 0.397 4.567 4.170 0.000 0.000 0.246 68 I C 1.391 177.375 176.117 -0.223 0.000 1.106 68 I CA 0.015 61.138 61.300 -0.294 0.000 1.411 68 I CB -0.213 37.515 38.000 -0.453 0.000 1.082 68 I HN -0.037 nan 8.210 nan 0.000 0.420 69 F N 2.784 122.748 119.950 0.023 0.000 2.496 69 F HA 0.164 4.691 4.527 0.000 0.000 0.344 69 F C 1.661 177.490 175.800 0.049 0.000 1.155 69 F CA -0.410 57.625 58.000 0.060 0.000 1.302 69 F CB 0.397 39.467 39.000 0.115 0.000 1.159 69 F HN 0.184 nan 8.300 nan 0.000 0.595 70 Q N -0.892 119.075 119.800 0.278 0.000 2.247 70 Q HA 0.131 4.471 4.340 0.000 0.000 0.211 70 Q C 0.655 176.735 176.000 0.133 0.000 0.861 70 Q CA 0.569 56.466 55.803 0.157 0.000 0.949 70 Q CB 0.260 29.062 28.738 0.108 0.000 1.115 70 Q HN 0.598 nan 8.270 nan 0.000 0.507 71 S N -0.490 115.303 115.700 0.156 0.000 2.701 71 S HA 0.646 5.116 4.470 0.000 0.000 0.242 71 S C 0.281 174.939 174.600 0.096 0.000 1.025 71 S CA -0.047 58.205 58.200 0.086 0.000 1.016 71 S CB 1.226 64.444 63.200 0.030 0.000 0.977 71 S HN 0.371 nan 8.310 nan 0.000 0.546 72 A N 1.662 124.591 122.820 0.182 0.000 2.686 72 A HA 0.534 4.854 4.320 0.000 0.000 0.299 72 A C -0.348 177.372 177.584 0.227 0.000 1.151 72 A CA -0.799 51.370 52.037 0.220 0.000 0.851 72 A CB 0.789 19.996 19.000 0.345 0.000 1.448 72 A HN 0.193 nan 8.150 nan 0.000 0.404 73 K N 0.000 120.484 120.400 0.140 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.345 56.287 0.096 0.000 0.838 73 K CB 0.000 32.541 32.500 0.068 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543