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 1gyx_1_A DATA FIRST_RESID 1 DATA SEQUENCE PHIDIKCFPR ELDEQQKAAL AADITDVIIR HLNSKDSSIS IALQQIQPES DATA SEQUENCE WQAIWDAEIA PQMEALIKKP GYSMNA 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 P HA 0.000 nan 4.420 nan 0.000 0.000 1 P C 0.000 177.358 177.300 0.097 0.000 0.000 1 P CA 0.000 63.135 63.100 0.058 0.000 0.000 1 P CB 0.000 31.720 31.700 0.033 0.000 0.000 2 H N 1.082 120.155 119.070 0.006 0.000 2.539 2 H HA 0.716 5.273 4.556 0.002 0.000 0.332 2 H C -1.043 174.289 175.328 0.006 0.000 1.031 2 H CA -0.401 55.650 56.048 0.006 0.000 1.206 2 H CB 0.536 30.300 29.762 0.004 0.000 1.446 2 H HN 0.218 nan 8.280 nan 0.000 0.496 3 I N 4.626 124.868 120.570 -0.546 0.000 2.378 3 I HA 0.192 4.335 4.170 -0.046 0.000 0.291 3 I C -0.262 175.581 176.117 -0.458 0.000 0.992 3 I CA -0.356 60.733 61.300 -0.352 0.000 1.154 3 I CB 1.536 39.431 38.000 -0.174 0.000 1.315 3 I HN 0.608 nan 8.210 nan 0.000 0.448 4 D N 7.515 127.768 120.400 -0.245 0.000 2.344 4 D HA 0.459 5.072 4.640 -0.046 0.000 0.239 4 D C -1.042 175.237 176.300 -0.036 0.000 1.064 4 D CA -0.349 53.580 54.000 -0.119 0.000 0.829 4 D CB 1.378 42.167 40.800 -0.019 0.000 1.129 4 D HN 0.350 nan 8.370 nan 0.000 0.506 5 I N 3.483 124.051 120.570 -0.003 0.000 2.382 5 I HA 0.268 4.411 4.170 -0.046 0.000 0.286 5 I C 0.162 176.336 176.117 0.096 0.000 1.002 5 I CA -0.651 60.674 61.300 0.043 0.000 1.135 5 I CB 1.596 39.613 38.000 0.030 0.000 1.288 5 I HN 0.014 nan 8.210 nan 0.000 0.448 6 K N 5.971 126.467 120.400 0.161 0.000 2.182 6 K HA 0.767 5.059 4.320 -0.046 0.000 0.262 6 K C -0.932 175.907 176.600 0.398 0.000 0.957 6 K CA -0.564 55.884 56.287 0.268 0.000 0.842 6 K CB 2.001 34.645 32.500 0.240 0.000 1.099 6 K HN 0.817 nan 8.250 nan 0.000 0.438 7 C N -0.018 119.501 119.300 0.365 0.000 3.321 7 C HA 0.577 5.009 4.460 -0.046 0.000 0.329 7 C C -0.642 174.516 174.990 0.279 0.000 1.394 7 C CA -1.357 57.781 59.018 0.199 0.000 1.291 7 C CB 0.183 27.964 27.740 0.069 0.000 1.606 7 C HN 0.576 nan 8.230 nan 0.000 0.463 8 F N 1.470 121.334 119.950 -0.143 0.000 2.490 8 F HA 0.466 4.964 4.527 -0.048 0.000 0.336 8 F C -1.704 174.071 175.800 -0.041 0.000 1.178 8 F CA -1.835 56.100 58.000 -0.109 0.000 1.301 8 F CB -0.523 38.356 39.000 -0.202 0.000 1.175 8 F HN 0.365 nan 8.300 nan 0.000 0.593 9 P HA 0.180 nan 4.420 nan 0.000 0.269 9 P C -0.649 176.692 177.300 0.067 0.000 1.209 9 P CA 0.096 63.246 63.100 0.085 0.000 0.776 9 P CB 0.573 32.297 31.700 0.040 0.000 0.876 10 R N -0.815 119.714 120.500 0.048 0.000 2.692 10 R HA 0.599 4.912 4.340 -0.046 0.000 0.269 10 R C -1.020 175.294 176.300 0.024 0.000 1.030 10 R CA -0.899 55.219 56.100 0.031 0.000 0.882 10 R CB 0.233 30.547 30.300 0.024 0.000 1.250 10 R HN 0.325 nan 8.270 nan 0.000 0.465 11 E N 2.723 122.933 120.200 0.017 0.000 2.166 11 E HA 0.480 4.803 4.350 -0.046 0.000 0.279 11 E C -0.501 176.107 176.600 0.013 0.000 1.095 11 E CA -0.282 56.126 56.400 0.014 0.000 0.888 11 E CB 0.196 29.902 29.700 0.010 0.000 1.041 11 E HN 0.404 nan 8.360 nan 0.000 0.414 12 L N 3.340 124.572 121.223 0.016 0.000 2.404 12 L HA 0.386 4.698 4.340 -0.046 0.000 0.272 12 L C -0.345 176.533 176.870 0.014 0.000 0.980 12 L CA -1.297 53.552 54.840 0.015 0.000 0.836 12 L CB 2.065 44.135 42.059 0.018 0.000 1.238 12 L HN 0.783 nan 8.230 nan 0.000 0.408 13 D N 1.167 121.574 120.400 0.012 0.000 2.433 13 D HA 0.099 4.711 4.640 -0.046 0.000 0.255 13 D C 0.731 177.038 176.300 0.012 0.000 1.226 13 D CA -0.458 53.548 54.000 0.011 0.000 1.015 13 D CB 0.929 41.735 40.800 0.009 0.000 1.091 13 D HN 0.285 nan 8.370 nan 0.000 0.527 14 E N -0.648 119.559 120.200 0.012 0.000 2.110 14 E HA -0.219 4.104 4.350 -0.046 0.000 0.193 14 E C 1.732 178.338 176.600 0.011 0.000 0.988 14 E CA 0.954 57.362 56.400 0.012 0.000 0.804 14 E CB -0.288 29.419 29.700 0.012 0.000 0.745 14 E HN 0.717 nan 8.360 nan 0.000 0.458 15 Q N 0.695 120.501 119.800 0.009 0.000 2.084 15 Q HA -0.183 4.130 4.340 -0.046 0.000 0.202 15 Q C 2.096 178.101 176.000 0.009 0.000 0.978 15 Q CA 1.376 57.184 55.803 0.009 0.000 0.844 15 Q CB 0.091 28.833 28.738 0.007 0.000 0.898 15 Q HN 0.313 nan 8.270 nan 0.000 0.426 16 Q N 0.045 119.850 119.800 0.009 0.000 2.084 16 Q HA -0.166 4.147 4.340 -0.046 0.000 0.202 16 Q C 2.000 178.006 176.000 0.010 0.000 0.978 16 Q CA 1.532 57.340 55.803 0.009 0.000 0.844 16 Q CB 0.065 28.808 28.738 0.009 0.000 0.898 16 Q HN 0.267 nan 8.270 nan 0.000 0.426 17 K N 0.411 120.819 120.400 0.012 0.000 2.097 17 K HA -0.096 4.196 4.320 -0.046 0.000 0.206 17 K C 2.070 178.677 176.600 0.012 0.000 1.049 17 K CA 1.154 57.449 56.287 0.014 0.000 0.933 17 K CB -0.146 32.364 32.500 0.017 0.000 0.717 17 K HN 0.140 nan 8.250 nan 0.000 0.442 18 A N 1.352 124.179 122.820 0.012 0.000 1.930 18 A HA -0.078 4.215 4.320 -0.046 0.000 0.217 18 A C 2.335 179.925 177.584 0.010 0.000 1.175 18 A CA 1.724 53.767 52.037 0.011 0.000 0.627 18 A CB -0.616 18.390 19.000 0.011 0.000 0.815 18 A HN 0.321 nan 8.150 nan 0.000 0.443 19 A N -0.350 122.475 122.820 0.009 0.000 1.898 19 A HA 0.023 4.316 4.320 -0.046 0.000 0.216 19 A C 2.111 179.699 177.584 0.007 0.000 1.181 19 A CA 1.627 53.669 52.037 0.008 0.000 0.620 19 A CB -0.609 18.395 19.000 0.007 0.000 0.819 19 A HN 0.739 nan 8.150 nan 0.000 0.442 20 L N 0.017 121.245 121.223 0.007 0.000 2.012 20 L HA -0.086 4.226 4.340 -0.046 0.000 0.210 20 L C 2.604 179.477 176.870 0.005 0.000 1.073 20 L CA 2.402 57.246 54.840 0.006 0.000 0.748 20 L CB -0.938 41.125 42.059 0.007 0.000 0.891 20 L HN 0.328 nan 8.230 nan 0.000 0.431 21 A N -0.328 122.496 122.820 0.006 0.000 1.908 21 A HA -0.134 4.158 4.320 -0.046 0.000 0.218 21 A C 2.472 180.060 177.584 0.007 0.000 1.181 21 A CA 2.089 54.129 52.037 0.005 0.000 0.627 21 A CB -1.285 17.720 19.000 0.009 0.000 0.818 21 A HN 0.640 nan 8.150 nan 0.000 0.445 22 A N -0.180 122.645 122.820 0.009 0.000 1.902 22 A HA -0.178 4.115 4.320 -0.046 0.000 0.217 22 A C 1.786 179.377 177.584 0.011 0.000 1.181 22 A CA 1.975 54.018 52.037 0.010 0.000 0.623 22 A CB -0.569 18.436 19.000 0.010 0.000 0.818 22 A HN 0.453 nan 8.150 nan 0.000 0.443 23 D N -0.137 120.269 120.400 0.010 0.000 2.149 23 D HA -0.082 4.530 4.640 -0.046 0.000 0.201 23 D C 1.876 178.184 176.300 0.014 0.000 0.972 23 D CA 0.712 54.719 54.000 0.012 0.000 0.835 23 D CB -0.211 40.595 40.800 0.010 0.000 0.966 23 D HN 0.319 nan 8.370 nan 0.000 0.476 24 I N 1.047 121.621 120.570 0.007 0.000 2.226 24 I HA -0.210 3.932 4.170 -0.046 0.000 0.245 24 I C 2.160 178.284 176.117 0.011 0.000 1.100 24 I CA 1.172 62.473 61.300 0.003 0.000 1.374 24 I CB -1.209 36.786 38.000 -0.009 0.000 1.057 24 I HN 0.020 nan 8.210 nan 0.000 0.413 25 T N 0.794 115.355 114.554 0.012 0.000 2.684 25 T HA -0.177 4.145 4.350 -0.046 0.000 0.267 25 T C 1.531 176.246 174.700 0.026 0.000 1.036 25 T CA 1.615 63.725 62.100 0.017 0.000 1.148 25 T CB -0.238 68.639 68.868 0.015 0.000 0.863 25 T HN 0.284 nan 8.240 nan 0.000 0.436 26 D N 0.715 121.131 120.400 0.027 0.000 2.117 26 D HA -0.063 4.550 4.640 -0.046 0.000 0.197 26 D C 2.268 178.602 176.300 0.057 0.000 0.987 26 D CA 0.671 54.690 54.000 0.032 0.000 0.829 26 D CB -0.562 40.253 40.800 0.026 0.000 0.961 26 D HN 0.205 nan 8.370 nan 0.000 0.460 27 V N 1.576 121.534 119.914 0.073 0.000 2.295 27 V HA -0.213 3.879 4.120 -0.046 0.000 0.246 27 V C 2.475 178.674 176.094 0.175 0.000 1.049 27 V CA 0.986 63.373 62.300 0.145 0.000 1.024 27 V CB -0.226 31.642 31.823 0.075 0.000 0.648 27 V HN 0.183 nan 8.190 nan 0.000 0.447 28 I N -0.343 120.279 120.570 0.086 0.000 2.226 28 I HA -0.211 3.931 4.170 -0.046 0.000 0.245 28 I C 2.374 178.535 176.117 0.073 0.000 1.100 28 I CA 1.821 63.165 61.300 0.074 0.000 1.374 28 I CB -0.886 37.134 38.000 0.034 0.000 1.057 28 I HN 0.273 nan 8.210 nan 0.000 0.413 29 I N 0.580 121.180 120.570 0.051 0.000 2.163 29 I HA -0.321 3.821 4.170 -0.046 0.000 0.243 29 I C 2.743 178.870 176.117 0.017 0.000 1.085 29 I CA 1.490 62.807 61.300 0.029 0.000 1.347 29 I CB -0.365 37.646 38.000 0.019 0.000 1.044 29 I HN 0.204 nan 8.210 nan 0.000 0.408 30 R N -0.676 119.832 120.500 0.013 0.000 2.115 30 R HA -0.078 4.235 4.340 -0.046 0.000 0.226 30 R C 2.159 178.357 176.300 -0.171 0.000 1.100 30 R CA 0.891 56.942 56.100 -0.082 0.000 0.980 30 R CB -0.231 29.994 30.300 -0.125 0.000 0.875 30 R HN 0.520 nan 8.270 nan 0.000 0.445 31 H N -0.423 118.647 119.070 -0.000 0.000 2.486 31 H HA 0.143 4.671 4.556 -0.047 0.000 0.287 31 H C 1.533 176.861 175.328 -0.000 0.000 1.010 31 H CA 0.774 56.822 56.048 -0.001 0.000 1.324 31 H CB 0.596 30.357 29.762 -0.001 0.000 1.446 31 H HN 0.096 nan 8.280 nan 0.000 0.537 32 L N 0.466 121.752 121.223 0.106 0.000 2.728 32 L HA 0.104 4.417 4.340 -0.046 0.000 0.238 32 L C 0.447 177.336 176.870 0.032 0.000 1.143 32 L CA -0.073 54.803 54.840 0.060 0.000 0.937 32 L CB 0.137 42.228 42.059 0.054 0.000 1.225 32 L HN 0.215 nan 8.230 nan 0.000 0.507 33 N N 1.182 119.892 118.700 0.018 0.000 2.725 33 N HA -0.155 4.557 4.740 -0.046 0.000 0.251 33 N C -0.115 175.402 175.510 0.011 0.000 1.031 33 N CA 0.534 53.587 53.050 0.005 0.000 0.720 33 N CB -0.273 38.215 38.487 0.002 0.000 0.930 33 N HN 0.262 nan 8.380 nan 0.000 0.543 34 S N 0.046 115.756 115.700 0.016 0.000 2.719 34 S HA 0.586 5.029 4.470 -0.046 0.000 0.285 34 S C 0.153 174.761 174.600 0.014 0.000 1.137 34 S CA -0.553 57.658 58.200 0.018 0.000 1.012 34 S CB 1.685 64.899 63.200 0.025 0.000 1.134 34 S HN 0.146 nan 8.310 nan 0.000 0.544 35 K N 1.427 121.836 120.400 0.015 0.000 2.385 35 K HA 0.307 4.599 4.320 -0.046 0.000 0.248 35 K C 0.689 177.299 176.600 0.016 0.000 0.955 35 K CA -0.758 55.537 56.287 0.013 0.000 0.816 35 K CB 1.179 33.686 32.500 0.012 0.000 1.250 35 K HN 0.620 nan 8.250 nan 0.000 0.434 36 D N 1.144 121.553 120.400 0.014 0.000 2.104 36 D HA -0.173 4.439 4.640 -0.046 0.000 0.194 36 D C 1.076 177.387 176.300 0.018 0.000 0.994 36 D CA 2.049 56.058 54.000 0.016 0.000 0.830 36 D CB 0.494 41.302 40.800 0.013 0.000 0.959 36 D HN 0.551 nan 8.370 nan 0.000 0.452 37 S N 0.013 115.723 115.700 0.016 0.000 2.442 37 S HA -0.155 4.288 4.470 -0.046 0.000 0.236 37 S C 2.102 176.715 174.600 0.021 0.000 1.007 37 S CA 1.494 59.705 58.200 0.017 0.000 0.965 37 S CB -0.434 62.774 63.200 0.014 0.000 0.773 37 S HN 0.314 nan 8.310 nan 0.000 0.504 38 S N 0.823 116.536 115.700 0.023 0.000 2.496 38 S HA 0.284 4.726 4.470 -0.046 0.000 0.224 38 S C 0.546 175.170 174.600 0.040 0.000 0.996 38 S CA -0.389 57.828 58.200 0.028 0.000 0.927 38 S CB -0.674 62.541 63.200 0.025 0.000 0.774 38 S HN 0.540 nan 8.310 nan 0.000 0.524 39 I N 3.191 123.784 120.570 0.038 0.000 2.342 39 I HA 0.339 4.482 4.170 -0.046 0.000 0.291 39 I C -0.043 176.108 176.117 0.058 0.000 1.010 39 I CA -0.399 60.927 61.300 0.043 0.000 1.308 39 I CB 1.527 39.543 38.000 0.027 0.000 1.400 39 I HN 0.259 nan 8.210 nan 0.000 0.488 40 S N 6.957 122.714 115.700 0.095 0.000 2.526 40 S HA 0.829 5.271 4.470 -0.046 0.000 0.293 40 S C -0.767 173.861 174.600 0.048 0.000 1.092 40 S CA -0.786 57.498 58.200 0.141 0.000 0.980 40 S CB 1.993 65.348 63.200 0.260 0.000 1.048 40 S HN 0.454 nan 8.310 nan 0.000 0.483 41 I N 1.439 122.018 120.570 0.015 0.000 2.534 41 I HA 0.637 4.780 4.170 -0.046 0.000 0.288 41 I C -0.280 175.826 176.117 -0.018 0.000 1.077 41 I CA -0.924 60.323 61.300 -0.089 0.000 1.051 41 I CB 2.027 39.997 38.000 -0.050 0.000 1.234 41 I HN 0.904 nan 8.210 nan 0.000 0.425 42 A N 6.117 128.902 122.820 -0.058 0.000 2.324 42 A HA 0.882 5.174 4.320 -0.046 0.000 0.330 42 A C -1.280 176.313 177.584 0.015 0.000 1.165 42 A CA -0.495 51.562 52.037 0.034 0.000 0.813 42 A CB 1.524 20.589 19.000 0.109 0.000 1.197 42 A HN 0.619 nan 8.150 nan 0.000 0.484 43 L N 1.634 122.881 121.223 0.039 0.000 2.372 43 L HA 0.466 4.778 4.340 -0.046 0.000 0.273 43 L C -0.692 176.216 176.870 0.064 0.000 0.989 43 L CA 0.162 55.030 54.840 0.046 0.000 0.841 43 L CB 1.538 43.620 42.059 0.039 0.000 1.225 43 L HN 0.760 nan 8.230 nan 0.000 0.414 44 Q N 4.719 124.568 119.800 0.083 0.000 2.333 44 Q HA 0.438 4.751 4.340 -0.046 0.000 0.268 44 Q C -1.183 174.896 176.000 0.132 0.000 1.007 44 Q CA -0.552 55.308 55.803 0.095 0.000 0.810 44 Q CB 2.292 31.084 28.738 0.090 0.000 1.264 44 Q HN 0.576 nan 8.270 nan 0.000 0.452 45 Q N 2.687 122.558 119.800 0.119 0.000 2.274 45 Q HA 0.404 4.717 4.340 -0.046 0.000 0.256 45 Q C -0.512 175.584 176.000 0.159 0.000 0.927 45 Q CA -0.251 55.637 55.803 0.142 0.000 0.939 45 Q CB 1.282 30.079 28.738 0.098 0.000 1.201 45 Q HN 0.438 nan 8.270 nan 0.000 0.426 46 I N 3.001 123.716 120.570 0.241 0.000 2.418 46 I HA 0.175 4.318 4.170 -0.046 0.000 0.287 46 I C 0.203 176.413 176.117 0.155 0.000 1.008 46 I CA -0.834 60.615 61.300 0.249 0.000 1.104 46 I CB 1.467 39.742 38.000 0.459 0.000 1.264 46 I HN 0.481 nan 8.210 nan 0.000 0.438 47 Q N 6.890 126.713 119.800 0.039 0.000 2.395 47 Q HA 0.098 4.411 4.340 -0.046 0.000 0.271 47 Q C -1.485 174.370 176.000 -0.240 0.000 1.026 47 Q CA -1.236 54.504 55.803 -0.106 0.000 0.900 47 Q CB 0.607 29.305 28.738 -0.066 0.000 1.266 47 Q HN 0.328 nan 8.270 nan 0.000 0.430 48 P HA -0.184 nan 4.420 nan 0.000 0.216 48 P C 0.508 177.662 177.300 -0.243 0.000 1.150 48 P CA 1.398 64.001 63.100 -0.828 0.000 0.843 48 P CB 0.332 31.508 31.700 -0.873 0.000 0.787 49 E N -0.823 119.293 120.200 -0.139 0.000 2.209 49 E HA -0.094 4.229 4.350 -0.046 0.000 0.196 49 E C 1.566 178.188 176.600 0.037 0.000 0.993 49 E CA 1.206 57.585 56.400 -0.036 0.000 0.819 49 E CB -0.913 28.767 29.700 -0.034 0.000 0.745 49 E HN 0.170 nan 8.360 nan 0.000 0.477 50 S N -0.355 115.382 115.700 0.062 0.000 2.577 50 S HA 0.048 4.490 4.470 -0.046 0.000 0.219 50 S C 0.575 175.291 174.600 0.193 0.000 0.962 50 S CA -0.538 57.723 58.200 0.101 0.000 0.921 50 S CB -0.143 63.102 63.200 0.074 0.000 0.789 50 S HN 0.435 nan 8.310 nan 0.000 0.497 51 W N 2.035 123.370 121.300 0.059 0.000 2.467 51 W HA -0.103 4.529 4.660 -0.045 0.000 0.275 51 W C 1.869 178.512 176.519 0.206 0.000 1.239 51 W CA 0.984 58.438 57.345 0.182 0.000 1.266 51 W CB -0.038 29.602 29.460 0.299 0.000 1.112 51 W HN 0.377 nan 8.180 nan 0.000 0.576 52 Q N 1.195 121.148 119.800 0.254 0.000 2.135 52 Q HA -0.177 4.135 4.340 -0.046 0.000 0.204 52 Q C 2.235 178.311 176.000 0.127 0.000 0.981 52 Q CA 2.818 58.737 55.803 0.194 0.000 0.856 52 Q CB -0.700 28.120 28.738 0.137 0.000 0.902 52 Q HN 0.150 nan 8.270 nan 0.000 0.425 53 A N -0.002 122.849 122.820 0.052 0.000 1.972 53 A HA -0.126 4.167 4.320 -0.046 0.000 0.219 53 A C 1.840 179.382 177.584 -0.071 0.000 1.169 53 A CA 1.378 53.418 52.037 0.005 0.000 0.635 53 A CB -0.544 18.454 19.000 -0.003 0.000 0.810 53 A HN 0.450 nan 8.150 nan 0.000 0.446 54 I N -1.356 119.092 120.570 -0.203 0.000 2.286 54 I HA -0.211 3.931 4.170 -0.046 0.000 0.245 54 I C 2.393 178.338 176.117 -0.286 0.000 1.104 54 I CA 0.639 61.708 61.300 -0.385 0.000 1.397 54 I CB -1.571 35.890 38.000 -0.898 0.000 1.072 54 I HN 0.727 nan 8.210 nan 0.000 0.417 55 W N 2.808 123.898 121.300 -0.350 0.000 2.335 55 W HA -0.264 4.369 4.660 -0.045 0.000 0.311 55 W C 1.896 178.367 176.519 -0.080 0.000 1.213 55 W CA 1.911 59.180 57.345 -0.126 0.000 1.274 55 W CB -0.245 29.238 29.460 0.038 0.000 1.148 55 W HN 0.193 nan 8.180 nan 0.000 0.498 56 D N 0.171 120.628 120.400 0.095 0.000 2.144 56 D HA -0.082 4.530 4.640 -0.046 0.000 0.200 56 D C 2.232 178.480 176.300 -0.087 0.000 0.978 56 D CA 1.994 56.012 54.000 0.031 0.000 0.833 56 D CB -0.647 40.213 40.800 0.100 0.000 0.961 56 D HN 0.188 nan 8.370 nan 0.000 0.470 57 A N 0.117 122.877 122.820 -0.100 0.000 1.997 57 A HA 0.011 4.303 4.320 -0.046 0.000 0.212 57 A C 1.878 179.377 177.584 -0.141 0.000 1.178 57 A CA 0.691 52.666 52.037 -0.103 0.000 0.698 57 A CB 0.290 19.242 19.000 -0.080 0.000 0.842 57 A HN -0.044 nan 8.150 nan 0.000 0.458 58 E N -0.582 119.504 120.200 -0.191 0.000 2.288 58 E HA 0.194 4.517 4.350 -0.046 0.000 0.200 58 E C 1.885 178.331 176.600 -0.256 0.000 0.880 58 E CA 0.456 56.742 56.400 -0.192 0.000 0.971 58 E CB -0.148 29.446 29.700 -0.176 0.000 0.954 58 E HN 0.588 nan 8.360 nan 0.000 0.489 59 I N 1.507 121.852 120.570 -0.376 0.000 2.260 59 I HA -0.074 4.069 4.170 -0.046 0.000 0.237 59 I C 2.576 178.287 176.117 -0.677 0.000 1.075 59 I CA 0.994 61.992 61.300 -0.505 0.000 1.376 59 I CB -0.434 37.241 38.000 -0.541 0.000 1.107 59 I HN -0.043 nan 8.210 nan 0.000 0.420 60 A N 1.653 123.870 122.820 -1.004 0.000 1.883 60 A HA -0.123 4.170 4.320 -0.046 0.000 0.217 60 A C 0.059 177.417 177.584 -0.377 0.000 1.186 60 A CA 1.921 53.482 52.037 -0.794 0.000 0.624 60 A CB -2.090 16.458 19.000 -0.753 0.000 0.822 60 A HN 0.298 nan 8.150 nan 0.000 0.444 61 P HA -0.112 nan 4.420 nan 0.000 0.220 61 P C 1.013 178.222 177.300 -0.151 0.000 1.148 61 P CA 1.123 64.121 63.100 -0.169 0.000 0.803 61 P CB -0.076 31.544 31.700 -0.134 0.000 0.782 62 Q N -1.841 117.850 119.800 -0.182 0.000 2.320 62 Q HA 0.154 4.466 4.340 -0.046 0.000 0.201 62 Q C 1.697 177.612 176.000 -0.141 0.000 0.910 62 Q CA -0.135 55.583 55.803 -0.141 0.000 0.946 62 Q CB -0.314 28.345 28.738 -0.131 0.000 1.062 62 Q HN 0.108 nan 8.270 nan 0.000 0.503 63 M N 1.787 121.284 119.600 -0.171 0.000 2.143 63 M HA -0.263 4.189 4.480 -0.046 0.000 0.258 63 M C 1.860 178.107 176.300 -0.089 0.000 1.071 63 M CA 1.927 57.140 55.300 -0.144 0.000 1.088 63 M CB -0.075 32.439 32.600 -0.144 0.000 1.360 63 M HN 0.270 nan 8.290 nan 0.000 0.404 64 E N -1.337 118.818 120.200 -0.074 0.000 2.333 64 E HA -0.121 4.201 4.350 -0.046 0.000 0.198 64 E C 1.368 177.940 176.600 -0.046 0.000 1.007 64 E CA 1.251 57.621 56.400 -0.051 0.000 0.845 64 E CB -0.311 29.362 29.700 -0.044 0.000 0.766 64 E HN 0.586 nan 8.360 nan 0.000 0.507 65 A N 0.847 123.634 122.820 -0.055 0.000 2.390 65 A HA 0.282 4.575 4.320 -0.046 0.000 0.225 65 A C 0.848 178.403 177.584 -0.049 0.000 1.232 65 A CA -0.528 51.481 52.037 -0.046 0.000 0.964 65 A CB 0.194 19.167 19.000 -0.046 0.000 1.064 65 A HN 0.102 nan 8.150 nan 0.000 0.525 66 L N 1.185 122.371 121.223 -0.062 0.000 2.559 66 L HA -0.025 4.288 4.340 -0.046 0.000 0.282 66 L C 1.714 178.558 176.870 -0.043 0.000 1.232 66 L CA 0.175 54.980 54.840 -0.058 0.000 0.885 66 L CB 0.452 42.467 42.059 -0.074 0.000 1.131 66 L HN 0.616 nan 8.230 nan 0.000 0.498 67 I N -0.359 120.189 120.570 -0.037 0.000 3.059 67 I HA 0.052 4.194 4.170 -0.046 0.000 0.270 67 I C 0.748 176.847 176.117 -0.030 0.000 1.238 67 I CA 0.755 62.036 61.300 -0.032 0.000 1.478 67 I CB -0.058 37.922 38.000 -0.033 0.000 1.097 67 I HN 0.524 nan 8.210 nan 0.000 0.455 68 K N 2.271 122.653 120.400 -0.029 0.000 2.601 68 K HA 0.410 4.702 4.320 -0.046 0.000 0.249 68 K C -1.080 175.507 176.600 -0.022 0.000 0.966 68 K CA -0.609 55.665 56.287 -0.020 0.000 0.827 68 K CB 1.639 34.131 32.500 -0.013 0.000 1.178 68 K HN 0.022 nan 8.250 nan 0.000 0.437 69 K N 3.981 124.366 120.400 -0.025 0.000 2.185 69 K HA 0.305 4.597 4.320 -0.046 0.000 0.271 69 K C -2.053 174.532 176.600 -0.025 0.000 1.013 69 K CA -1.707 54.557 56.287 -0.038 0.000 0.943 69 K CB 0.634 33.113 32.500 -0.036 0.000 0.998 69 K HN 0.504 nan 8.250 nan 0.000 0.468 70 P HA -0.005 nan 4.420 nan 0.000 0.270 70 P C 0.108 177.377 177.300 -0.052 0.000 1.223 70 P CA -0.245 62.808 63.100 -0.077 0.000 0.785 70 P CB 0.610 32.093 31.700 -0.361 0.000 0.923 71 G N 0.331 109.164 108.800 0.055 0.000 3.314 71 G HA2 0.267 4.199 3.960 -0.046 0.000 0.238 71 G HA3 0.267 4.199 3.960 -0.046 0.000 0.238 71 G C -0.143 174.853 174.900 0.161 0.000 1.184 71 G CA -0.088 45.069 45.100 0.095 0.000 0.806 71 G HN 0.633 nan 8.290 nan 0.000 0.536 72 Y N -1.202 119.149 120.300 0.086 0.000 2.615 72 Y HA 0.765 5.286 4.550 -0.047 0.000 0.341 72 Y C -0.393 175.541 175.900 0.057 0.000 1.089 72 Y CA -2.005 56.117 58.100 0.037 0.000 1.049 72 Y CB 1.091 39.546 38.460 -0.008 0.000 1.296 72 Y HN 0.033 nan 8.280 nan 0.000 0.470 73 S N 1.609 117.299 115.700 -0.017 0.000 2.526 73 S HA 0.685 5.128 4.470 -0.046 0.000 0.293 73 S C -0.760 173.545 174.600 -0.492 0.000 1.092 73 S CA -0.875 57.170 58.200 -0.258 0.000 0.980 73 S CB 1.634 64.816 63.200 -0.030 0.000 1.048 73 S HN 0.881 nan 8.310 nan 0.000 0.483 74 M N 2.060 120.887 119.600 -1.287 0.000 3.320 74 M HA 0.258 4.711 4.480 -0.046 0.000 0.414 74 M C -0.905 174.860 176.300 -0.891 0.000 1.553 74 M CA -0.197 54.505 55.300 -0.996 0.000 0.742 74 M CB 0.095 32.133 32.600 -0.937 0.000 1.434 74 M HN 0.719 nan 8.290 nan 0.000 0.505 75 N N 1.258 119.743 118.700 -0.359 0.000 2.475 75 N HA 0.413 5.125 4.740 -0.046 0.000 0.267 75 N C -0.230 175.276 175.510 -0.005 0.000 1.169 75 N CA -0.074 53.008 53.050 0.054 0.000 0.947 75 N CB 1.045 39.644 38.487 0.186 0.000 1.061 75 N HN 0.360 nan 8.380 nan 0.000 0.466 76 A N 0.000 122.847 122.820 0.045 0.000 2.254 76 A HA 0.000 4.292 4.320 -0.046 0.000 0.244 76 A CA 0.000 52.054 52.037 0.028 0.000 0.836 76 A CB 0.000 19.018 19.000 0.029 0.000 0.831 76 A HN 0.000 nan 8.150 nan 0.000 0.486