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 1gyy_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 0.000 177.357 177.300 0.096 0.000 0.000 1 P CA 0.000 63.135 63.100 0.058 0.000 0.000 1 P CB 0.000 31.719 31.700 0.032 0.000 0.000 2 H N 0.619 119.691 119.070 0.004 0.000 2.539 2 H HA 0.718 5.276 4.556 0.003 0.000 0.332 2 H C -1.084 174.247 175.328 0.004 0.000 1.031 2 H CA -0.406 55.645 56.048 0.005 0.000 1.206 2 H CB 0.522 30.285 29.762 0.003 0.000 1.446 2 H HN 0.221 nan 8.280 nan 0.000 0.496 3 I N 4.651 124.899 120.570 -0.537 0.000 2.378 3 I HA 0.197 4.341 4.170 -0.043 0.000 0.291 3 I C -0.271 175.567 176.117 -0.465 0.000 0.992 3 I CA -0.351 60.737 61.300 -0.354 0.000 1.154 3 I CB 1.546 39.440 38.000 -0.175 0.000 1.315 3 I HN 0.615 nan 8.210 nan 0.000 0.448 4 D N 7.465 127.713 120.400 -0.254 0.000 2.408 4 D HA 0.464 5.078 4.640 -0.043 0.000 0.243 4 D C -1.051 175.226 176.300 -0.040 0.000 1.075 4 D CA -0.354 53.572 54.000 -0.123 0.000 0.832 4 D CB 1.405 42.192 40.800 -0.021 0.000 1.162 4 D HN 0.352 nan 8.370 nan 0.000 0.515 5 I N 3.469 124.035 120.570 -0.006 0.000 2.382 5 I HA 0.266 4.410 4.170 -0.043 0.000 0.286 5 I C 0.124 176.292 176.117 0.086 0.000 1.002 5 I CA -0.644 60.676 61.300 0.034 0.000 1.135 5 I CB 1.604 39.615 38.000 0.019 0.000 1.288 5 I HN 0.017 nan 8.210 nan 0.000 0.448 6 K N 6.065 126.555 120.400 0.149 0.000 2.244 6 K HA 0.745 5.039 4.320 -0.043 0.000 0.260 6 K C -0.938 175.859 176.600 0.329 0.000 0.951 6 K CA -0.559 55.882 56.287 0.257 0.000 0.826 6 K CB 1.954 34.622 32.500 0.280 0.000 1.108 6 K HN 0.815 nan 8.250 nan 0.000 0.433 7 C N 0.145 119.604 119.300 0.266 0.000 3.318 7 C HA 0.589 5.023 4.460 -0.043 0.000 0.322 7 C C -0.682 174.408 174.990 0.167 0.000 1.398 7 C CA -1.345 57.709 59.018 0.060 0.000 1.339 7 C CB 0.216 27.952 27.740 -0.006 0.000 1.668 7 C HN 0.577 nan 8.230 nan 0.000 0.462 8 F N 1.399 121.255 119.950 -0.155 0.000 2.490 8 F HA 0.475 4.975 4.527 -0.045 0.000 0.336 8 F C -1.761 174.011 175.800 -0.047 0.000 1.178 8 F CA -1.964 55.968 58.000 -0.114 0.000 1.301 8 F CB -0.552 38.332 39.000 -0.194 0.000 1.175 8 F HN 0.366 nan 8.300 nan 0.000 0.593 9 P HA 0.181 nan 4.420 nan 0.000 0.268 9 P C -0.598 176.739 177.300 0.062 0.000 1.205 9 P CA 0.063 63.212 63.100 0.083 0.000 0.771 9 P CB 0.554 32.279 31.700 0.042 0.000 0.858 10 R N -0.409 120.118 120.500 0.045 0.000 2.710 10 R HA 0.644 4.958 4.340 -0.043 0.000 0.270 10 R C -0.897 175.416 176.300 0.022 0.000 1.021 10 R CA -0.939 55.178 56.100 0.028 0.000 0.889 10 R CB 0.331 30.645 30.300 0.023 0.000 1.243 10 R HN 0.314 nan 8.270 nan 0.000 0.464 11 E N 2.383 122.592 120.200 0.015 0.000 2.265 11 E HA 0.471 4.795 4.350 -0.043 0.000 0.272 11 E C -0.510 176.097 176.600 0.012 0.000 1.067 11 E CA -0.201 56.206 56.400 0.012 0.000 0.900 11 E CB 0.265 29.970 29.700 0.008 0.000 1.017 11 E HN 0.408 nan 8.360 nan 0.000 0.431 12 L N 3.356 124.587 121.223 0.014 0.000 2.441 12 L HA 0.372 4.686 4.340 -0.043 0.000 0.270 12 L C -0.565 176.313 176.870 0.013 0.000 0.973 12 L CA -1.247 53.601 54.840 0.013 0.000 0.842 12 L CB 2.173 44.242 42.059 0.016 0.000 1.239 12 L HN 0.828 nan 8.230 nan 0.000 0.406 13 D N 1.110 121.516 120.400 0.011 0.000 2.451 13 D HA 0.134 4.748 4.640 -0.043 0.000 0.259 13 D C 0.713 177.019 176.300 0.011 0.000 1.201 13 D CA -0.468 53.538 54.000 0.010 0.000 1.028 13 D CB 0.951 41.756 40.800 0.008 0.000 1.095 13 D HN 0.259 nan 8.370 nan 0.000 0.539 14 E N -0.775 119.432 120.200 0.011 0.000 2.106 14 E HA -0.187 4.137 4.350 -0.043 0.000 0.192 14 E C 2.210 178.816 176.600 0.010 0.000 0.984 14 E CA 1.933 58.340 56.400 0.011 0.000 0.806 14 E CB -1.010 28.697 29.700 0.011 0.000 0.750 14 E HN 0.721 nan 8.360 nan 0.000 0.458 15 Q N 1.267 121.072 119.800 0.009 0.000 2.084 15 Q HA -0.180 4.134 4.340 -0.043 0.000 0.202 15 Q C 2.024 178.028 176.000 0.007 0.000 0.978 15 Q CA 1.921 57.729 55.803 0.008 0.000 0.844 15 Q CB -0.850 27.892 28.738 0.006 0.000 0.898 15 Q HN 0.455 nan 8.270 nan 0.000 0.426 16 Q N -0.237 119.568 119.800 0.008 0.000 2.119 16 Q HA -0.111 4.203 4.340 -0.043 0.000 0.201 16 Q C 2.339 178.344 176.000 0.008 0.000 0.972 16 Q CA 1.533 57.340 55.803 0.007 0.000 0.847 16 Q CB -0.013 28.729 28.738 0.007 0.000 0.903 16 Q HN 0.656 nan 8.270 nan 0.000 0.433 17 K N 0.379 120.785 120.400 0.010 0.000 2.057 17 K HA -0.085 4.209 4.320 -0.043 0.000 0.206 17 K C 2.107 178.714 176.600 0.010 0.000 1.050 17 K CA 1.116 57.410 56.287 0.012 0.000 0.935 17 K CB -0.142 32.367 32.500 0.015 0.000 0.715 17 K HN 0.124 nan 8.250 nan 0.000 0.439 18 A N 1.509 124.335 122.820 0.010 0.000 1.930 18 A HA -0.081 4.213 4.320 -0.043 0.000 0.217 18 A C 2.353 179.942 177.584 0.008 0.000 1.175 18 A CA 1.738 53.781 52.037 0.010 0.000 0.627 18 A CB -0.583 18.422 19.000 0.010 0.000 0.815 18 A HN 0.323 nan 8.150 nan 0.000 0.443 19 A N -0.399 122.425 122.820 0.007 0.000 1.898 19 A HA 0.036 4.330 4.320 -0.043 0.000 0.216 19 A C 2.111 179.698 177.584 0.005 0.000 1.181 19 A CA 1.603 53.644 52.037 0.006 0.000 0.620 19 A CB -0.598 18.405 19.000 0.005 0.000 0.819 19 A HN 0.736 nan 8.150 nan 0.000 0.442 20 L N 0.020 121.246 121.223 0.005 0.000 2.012 20 L HA -0.087 4.227 4.340 -0.043 0.000 0.210 20 L C 2.597 179.468 176.870 0.002 0.000 1.073 20 L CA 2.432 57.274 54.840 0.003 0.000 0.748 20 L CB -0.894 41.166 42.059 0.003 0.000 0.891 20 L HN 0.318 nan 8.230 nan 0.000 0.431 21 A N -0.395 122.428 122.820 0.004 0.000 1.940 21 A HA -0.105 4.189 4.320 -0.043 0.000 0.219 21 A C 2.461 180.048 177.584 0.005 0.000 1.176 21 A CA 1.942 53.981 52.037 0.003 0.000 0.631 21 A CB -1.231 17.773 19.000 0.007 0.000 0.814 21 A HN 0.640 nan 8.150 nan 0.000 0.446 22 A N -0.071 122.753 122.820 0.007 0.000 1.902 22 A HA -0.173 4.121 4.320 -0.043 0.000 0.217 22 A C 1.780 179.369 177.584 0.010 0.000 1.181 22 A CA 1.939 53.981 52.037 0.009 0.000 0.623 22 A CB -0.553 18.452 19.000 0.008 0.000 0.818 22 A HN 0.444 nan 8.150 nan 0.000 0.443 23 D N -0.136 120.269 120.400 0.008 0.000 2.144 23 D HA -0.083 4.531 4.640 -0.043 0.000 0.200 23 D C 1.876 178.183 176.300 0.011 0.000 0.978 23 D CA 0.700 54.706 54.000 0.010 0.000 0.833 23 D CB -0.206 40.599 40.800 0.008 0.000 0.961 23 D HN 0.316 nan 8.370 nan 0.000 0.470 24 I N 1.046 121.619 120.570 0.005 0.000 2.179 24 I HA -0.209 3.935 4.170 -0.043 0.000 0.242 24 I C 2.195 178.317 176.117 0.009 0.000 1.088 24 I CA 1.169 62.469 61.300 0.000 0.000 1.357 24 I CB -1.265 36.728 38.000 -0.012 0.000 1.051 24 I HN 0.016 nan 8.210 nan 0.000 0.409 25 T N 0.389 114.949 114.554 0.010 0.000 2.684 25 T HA -0.257 4.067 4.350 -0.043 0.000 0.267 25 T C 1.617 176.332 174.700 0.024 0.000 1.036 25 T CA 2.111 64.219 62.100 0.015 0.000 1.148 25 T CB -0.424 68.452 68.868 0.013 0.000 0.863 25 T HN 0.419 nan 8.240 nan 0.000 0.436 26 D N 0.497 120.912 120.400 0.026 0.000 2.117 26 D HA -0.097 4.517 4.640 -0.043 0.000 0.197 26 D C 2.037 178.371 176.300 0.058 0.000 0.987 26 D CA 0.851 54.870 54.000 0.032 0.000 0.829 26 D CB -0.240 40.576 40.800 0.026 0.000 0.961 26 D HN 0.186 nan 8.370 nan 0.000 0.460 27 V N 0.733 120.691 119.914 0.073 0.000 2.343 27 V HA -0.206 3.888 4.120 -0.043 0.000 0.247 27 V C 2.414 178.614 176.094 0.176 0.000 1.051 27 V CA 1.043 63.432 62.300 0.147 0.000 1.036 27 V CB -0.393 31.474 31.823 0.073 0.000 0.654 27 V HN 0.371 nan 8.190 nan 0.000 0.451 28 I N -0.387 120.234 120.570 0.085 0.000 2.252 28 I HA -0.197 3.947 4.170 -0.043 0.000 0.245 28 I C 2.359 178.519 176.117 0.071 0.000 1.102 28 I CA 1.774 63.117 61.300 0.071 0.000 1.385 28 I CB -0.865 37.153 38.000 0.031 0.000 1.064 28 I HN 0.269 nan 8.210 nan 0.000 0.414 29 I N 0.609 121.209 120.570 0.050 0.000 2.163 29 I HA -0.323 3.821 4.170 -0.043 0.000 0.243 29 I C 2.761 178.888 176.117 0.017 0.000 1.085 29 I CA 1.498 62.815 61.300 0.029 0.000 1.347 29 I CB -0.364 37.647 38.000 0.018 0.000 1.044 29 I HN 0.192 nan 8.210 nan 0.000 0.408 30 R N -0.654 119.853 120.500 0.012 0.000 2.115 30 R HA -0.092 4.222 4.340 -0.043 0.000 0.226 30 R C 2.171 178.376 176.300 -0.159 0.000 1.100 30 R CA 0.941 56.992 56.100 -0.081 0.000 0.980 30 R CB -0.251 29.971 30.300 -0.129 0.000 0.875 30 R HN 0.523 nan 8.270 nan 0.000 0.445 31 H N -0.504 118.565 119.070 -0.002 0.000 2.520 31 H HA 0.141 4.670 4.556 -0.044 0.000 0.279 31 H C 1.552 176.879 175.328 -0.002 0.000 0.990 31 H CA 0.785 56.832 56.048 -0.002 0.000 1.288 31 H CB 0.602 30.363 29.762 -0.003 0.000 1.446 31 H HN 0.103 nan 8.280 nan 0.000 0.538 32 L N 0.422 121.708 121.223 0.105 0.000 2.808 32 L HA 0.104 4.418 4.340 -0.043 0.000 0.246 32 L C 0.047 176.936 176.870 0.032 0.000 1.153 32 L CA -0.106 54.770 54.840 0.060 0.000 0.956 32 L CB 0.233 42.324 42.059 0.052 0.000 1.270 32 L HN 0.085 nan 8.230 nan 0.000 0.528 33 N N 1.070 119.782 118.700 0.019 0.000 2.738 33 N HA -0.173 4.541 4.740 -0.043 0.000 0.249 33 N C -0.055 175.462 175.510 0.011 0.000 1.047 33 N CA 0.853 53.907 53.050 0.007 0.000 0.707 33 N CB -0.816 37.673 38.487 0.003 0.000 0.937 33 N HN 0.317 nan 8.380 nan 0.000 0.545 34 S N -0.618 115.091 115.700 0.016 0.000 2.638 34 S HA 0.598 5.042 4.470 -0.043 0.000 0.298 34 S C 0.194 174.802 174.600 0.014 0.000 1.111 34 S CA -0.615 57.596 58.200 0.017 0.000 1.027 34 S CB 1.456 64.671 63.200 0.024 0.000 1.064 34 S HN 0.159 nan 8.310 nan 0.000 0.525 35 K N 1.575 121.984 120.400 0.014 0.000 2.098 35 K HA 0.290 4.584 4.320 -0.043 0.000 0.257 35 K C 0.698 177.307 176.600 0.015 0.000 0.999 35 K CA -0.376 55.918 56.287 0.013 0.000 0.924 35 K CB 0.830 33.337 32.500 0.011 0.000 1.028 35 K HN 0.703 nan 8.250 nan 0.000 0.466 36 D N 0.048 120.456 120.400 0.013 0.000 2.123 36 D HA -0.183 4.431 4.640 -0.043 0.000 0.196 36 D C 1.153 177.464 176.300 0.017 0.000 0.992 36 D CA 2.057 56.066 54.000 0.015 0.000 0.833 36 D CB 0.163 40.971 40.800 0.012 0.000 0.954 36 D HN 0.521 nan 8.370 nan 0.000 0.455 37 S N -0.788 114.921 115.700 0.016 0.000 2.442 37 S HA -0.178 4.266 4.470 -0.043 0.000 0.236 37 S C 1.925 176.538 174.600 0.021 0.000 1.007 37 S CA 1.237 59.447 58.200 0.017 0.000 0.965 37 S CB -0.631 62.577 63.200 0.013 0.000 0.773 37 S HN 0.328 nan 8.310 nan 0.000 0.504 38 S N 0.458 116.171 115.700 0.023 0.000 2.548 38 S HA 0.348 4.792 4.470 -0.043 0.000 0.215 38 S C 0.428 175.051 174.600 0.039 0.000 0.976 38 S CA -0.581 57.636 58.200 0.028 0.000 0.908 38 S CB -0.603 62.611 63.200 0.024 0.000 0.781 38 S HN 0.536 nan 8.310 nan 0.000 0.519 39 I N 3.227 123.819 120.570 0.037 0.000 2.331 39 I HA 0.358 4.502 4.170 -0.043 0.000 0.292 39 I C -0.067 176.083 176.117 0.055 0.000 0.998 39 I CA -0.448 60.877 61.300 0.041 0.000 1.267 39 I CB 1.623 39.638 38.000 0.025 0.000 1.386 39 I HN 0.257 nan 8.210 nan 0.000 0.476 40 S N 7.006 122.760 115.700 0.091 0.000 2.536 40 S HA 0.834 5.278 4.470 -0.043 0.000 0.298 40 S C -0.751 173.873 174.600 0.040 0.000 1.083 40 S CA -0.779 57.503 58.200 0.137 0.000 0.995 40 S CB 2.079 65.437 63.200 0.263 0.000 1.058 40 S HN 0.461 nan 8.310 nan 0.000 0.488 41 I N 1.323 121.902 120.570 0.015 0.000 2.571 41 I HA 0.622 4.766 4.170 -0.043 0.000 0.289 41 I C -0.316 175.792 176.117 -0.016 0.000 1.115 41 I CA -0.935 60.312 61.300 -0.089 0.000 1.045 41 I CB 2.040 40.009 38.000 -0.051 0.000 1.238 41 I HN 0.901 nan 8.210 nan 0.000 0.424 42 A N 6.094 128.883 122.820 -0.052 0.000 2.324 42 A HA 0.880 5.174 4.320 -0.043 0.000 0.330 42 A C -1.270 176.324 177.584 0.016 0.000 1.165 42 A CA -0.486 51.574 52.037 0.038 0.000 0.813 42 A CB 1.506 20.576 19.000 0.115 0.000 1.197 42 A HN 0.617 nan 8.150 nan 0.000 0.484 43 L N 1.596 122.842 121.223 0.038 0.000 2.372 43 L HA 0.456 4.770 4.340 -0.043 0.000 0.274 43 L C -0.689 176.219 176.870 0.063 0.000 0.988 43 L CA 0.158 55.024 54.840 0.044 0.000 0.833 43 L CB 1.586 43.666 42.059 0.035 0.000 1.236 43 L HN 0.758 nan 8.230 nan 0.000 0.410 44 Q N 4.741 124.590 119.800 0.082 0.000 2.341 44 Q HA 0.421 4.736 4.340 -0.043 0.000 0.268 44 Q C -1.165 174.914 176.000 0.132 0.000 1.013 44 Q CA -0.521 55.341 55.803 0.098 0.000 0.798 44 Q CB 2.190 30.986 28.738 0.098 0.000 1.253 44 Q HN 0.580 nan 8.270 nan 0.000 0.457 45 Q N 2.794 122.667 119.800 0.121 0.000 2.296 45 Q HA 0.374 4.688 4.340 -0.043 0.000 0.257 45 Q C -0.481 175.621 176.000 0.170 0.000 0.942 45 Q CA -0.193 55.696 55.803 0.144 0.000 0.939 45 Q CB 1.171 29.969 28.738 0.100 0.000 1.198 45 Q HN 0.430 nan 8.270 nan 0.000 0.429 46 I N 2.947 123.674 120.570 0.262 0.000 2.389 46 I HA 0.180 4.324 4.170 -0.043 0.000 0.288 46 I C 0.273 176.533 176.117 0.238 0.000 0.999 46 I CA -0.844 60.632 61.300 0.294 0.000 1.129 46 I CB 1.416 39.719 38.000 0.505 0.000 1.288 46 I HN 0.473 nan 8.210 nan 0.000 0.444 47 Q N 7.095 126.958 119.800 0.105 0.000 2.395 47 Q HA 0.103 4.417 4.340 -0.043 0.000 0.271 47 Q C -1.444 174.478 176.000 -0.129 0.000 1.026 47 Q CA -1.244 54.535 55.803 -0.040 0.000 0.900 47 Q CB 0.636 29.355 28.738 -0.032 0.000 1.266 47 Q HN 0.337 nan 8.270 nan 0.000 0.430 48 P HA -0.210 nan 4.420 nan 0.000 0.216 48 P C 1.018 178.220 177.300 -0.163 0.000 1.150 48 P CA 1.443 64.123 63.100 -0.701 0.000 0.837 48 P CB 0.129 31.244 31.700 -0.975 0.000 0.786 49 E N -0.366 119.770 120.200 -0.106 0.000 2.409 49 E HA -0.063 4.261 4.350 -0.043 0.000 0.198 49 E C 0.789 177.423 176.600 0.057 0.000 1.024 49 E CA 1.036 57.427 56.400 -0.015 0.000 0.861 49 E CB -0.764 28.919 29.700 -0.030 0.000 0.788 49 E HN 0.143 nan 8.360 nan 0.000 0.521 50 S N -0.051 115.710 115.700 0.101 0.000 2.568 50 S HA 0.092 4.536 4.470 -0.043 0.000 0.232 50 S C 0.618 175.358 174.600 0.232 0.000 0.975 50 S CA -0.700 57.582 58.200 0.136 0.000 0.949 50 S CB -0.326 62.938 63.200 0.106 0.000 0.829 50 S HN 0.413 nan 8.310 nan 0.000 0.479 51 W N 2.125 123.492 121.300 0.111 0.000 2.467 51 W HA -0.121 4.513 4.660 -0.044 0.000 0.275 51 W C 1.868 178.518 176.519 0.219 0.000 1.239 51 W CA 1.071 58.547 57.345 0.217 0.000 1.266 51 W CB -0.016 29.651 29.460 0.345 0.000 1.112 51 W HN 0.387 nan 8.180 nan 0.000 0.576 52 Q N 1.219 121.169 119.800 0.250 0.000 2.152 52 Q HA -0.188 4.126 4.340 -0.043 0.000 0.206 52 Q C 2.207 178.275 176.000 0.114 0.000 0.985 52 Q CA 2.833 58.744 55.803 0.180 0.000 0.863 52 Q CB -0.710 28.107 28.738 0.131 0.000 0.904 52 Q HN 0.159 nan 8.270 nan 0.000 0.422 53 A N -0.059 122.789 122.820 0.047 0.000 1.969 53 A HA -0.119 4.175 4.320 -0.043 0.000 0.218 53 A C 1.836 179.370 177.584 -0.083 0.000 1.169 53 A CA 1.361 53.398 52.037 0.001 0.000 0.635 53 A CB -0.518 18.483 19.000 0.002 0.000 0.810 53 A HN 0.451 nan 8.150 nan 0.000 0.445 54 I N -1.372 119.059 120.570 -0.231 0.000 2.286 54 I HA -0.201 3.943 4.170 -0.043 0.000 0.245 54 I C 2.377 178.302 176.117 -0.320 0.000 1.104 54 I CA 0.568 61.620 61.300 -0.412 0.000 1.397 54 I CB -1.524 35.914 38.000 -0.936 0.000 1.072 54 I HN 0.726 nan 8.210 nan 0.000 0.417 55 W N 2.847 123.913 121.300 -0.391 0.000 2.335 55 W HA -0.259 4.375 4.660 -0.042 0.000 0.311 55 W C 1.856 178.313 176.519 -0.103 0.000 1.213 55 W CA 1.880 59.125 57.345 -0.166 0.000 1.274 55 W CB -0.237 29.217 29.460 -0.009 0.000 1.148 55 W HN 0.196 nan 8.180 nan 0.000 0.498 56 D N 0.163 120.608 120.400 0.075 0.000 2.149 56 D HA -0.079 4.535 4.640 -0.043 0.000 0.201 56 D C 2.261 178.504 176.300 -0.094 0.000 0.972 56 D CA 1.978 55.993 54.000 0.024 0.000 0.835 56 D CB -0.680 40.177 40.800 0.095 0.000 0.966 56 D HN 0.187 nan 8.370 nan 0.000 0.476 57 A N 0.247 123.003 122.820 -0.107 0.000 1.984 57 A HA -0.007 4.287 4.320 -0.043 0.000 0.214 57 A C 1.901 179.396 177.584 -0.149 0.000 1.173 57 A CA 0.778 52.750 52.037 -0.109 0.000 0.673 57 A CB 0.243 19.192 19.000 -0.084 0.000 0.830 57 A HN -0.042 nan 8.150 nan 0.000 0.453 58 E N -0.599 119.480 120.200 -0.202 0.000 2.288 58 E HA 0.196 4.520 4.350 -0.043 0.000 0.200 58 E C 1.910 178.348 176.600 -0.270 0.000 0.880 58 E CA 0.453 56.732 56.400 -0.202 0.000 0.971 58 E CB -0.151 29.439 29.700 -0.185 0.000 0.954 58 E HN 0.596 nan 8.360 nan 0.000 0.489 59 I N 1.410 121.739 120.570 -0.401 0.000 2.270 59 I HA -0.066 4.078 4.170 -0.043 0.000 0.239 59 I C 2.545 178.244 176.117 -0.697 0.000 1.080 59 I CA 0.967 61.944 61.300 -0.538 0.000 1.383 59 I CB -0.417 37.210 38.000 -0.623 0.000 1.097 59 I HN -0.045 nan 8.210 nan 0.000 0.420 60 A N 1.654 123.867 122.820 -1.013 0.000 1.883 60 A HA -0.117 4.177 4.320 -0.043 0.000 0.217 60 A C 0.030 177.392 177.584 -0.369 0.000 1.186 60 A CA 1.851 53.423 52.037 -0.774 0.000 0.624 60 A CB -2.050 16.519 19.000 -0.717 0.000 0.822 60 A HN 0.299 nan 8.150 nan 0.000 0.444 61 P HA -0.105 nan 4.420 nan 0.000 0.221 61 P C 0.955 178.164 177.300 -0.153 0.000 1.150 61 P CA 1.088 64.086 63.100 -0.170 0.000 0.800 61 P CB -0.056 31.563 31.700 -0.136 0.000 0.787 62 Q N -1.833 117.856 119.800 -0.185 0.000 2.246 62 Q HA 0.185 4.499 4.340 -0.043 0.000 0.202 62 Q C 1.617 177.530 176.000 -0.146 0.000 0.883 62 Q CA -0.211 55.505 55.803 -0.145 0.000 0.952 62 Q CB -0.234 28.422 28.738 -0.137 0.000 1.078 62 Q HN 0.102 nan 8.270 nan 0.000 0.493 63 M N 1.767 121.262 119.600 -0.174 0.000 2.106 63 M HA -0.255 4.199 4.480 -0.043 0.000 0.259 63 M C 1.900 178.146 176.300 -0.091 0.000 1.068 63 M CA 1.947 57.159 55.300 -0.147 0.000 1.100 63 M CB -0.071 32.443 32.600 -0.144 0.000 1.351 63 M HN 0.274 nan 8.290 nan 0.000 0.404 64 E N -1.198 118.957 120.200 -0.075 0.000 2.267 64 E HA -0.145 4.179 4.350 -0.043 0.000 0.197 64 E C 1.355 177.926 176.600 -0.048 0.000 0.998 64 E CA 1.312 57.681 56.400 -0.052 0.000 0.830 64 E CB -0.340 29.334 29.700 -0.044 0.000 0.751 64 E HN 0.587 nan 8.360 nan 0.000 0.491 65 A N 0.827 123.612 122.820 -0.057 0.000 2.390 65 A HA 0.286 4.580 4.320 -0.043 0.000 0.225 65 A C 0.849 178.402 177.584 -0.052 0.000 1.232 65 A CA -0.530 51.478 52.037 -0.049 0.000 0.964 65 A CB 0.208 19.180 19.000 -0.047 0.000 1.064 65 A HN 0.107 nan 8.150 nan 0.000 0.525 66 L N 1.173 122.357 121.223 -0.065 0.000 2.559 66 L HA -0.023 4.291 4.340 -0.043 0.000 0.282 66 L C 1.707 178.549 176.870 -0.046 0.000 1.232 66 L CA 0.158 54.960 54.840 -0.063 0.000 0.885 66 L CB 0.509 42.520 42.059 -0.080 0.000 1.131 66 L HN 0.620 nan 8.230 nan 0.000 0.498 67 I N -0.276 120.269 120.570 -0.041 0.000 3.059 67 I HA 0.050 4.194 4.170 -0.043 0.000 0.270 67 I C 0.728 176.826 176.117 -0.032 0.000 1.238 67 I CA 0.756 62.035 61.300 -0.035 0.000 1.478 67 I CB -0.059 37.919 38.000 -0.036 0.000 1.097 67 I HN 0.520 nan 8.210 nan 0.000 0.455 68 K N 2.280 122.661 120.400 -0.033 0.000 2.637 68 K HA 0.398 4.692 4.320 -0.043 0.000 0.248 68 K C -1.062 175.522 176.600 -0.027 0.000 0.971 68 K CA -0.591 55.682 56.287 -0.024 0.000 0.858 68 K CB 1.535 34.025 32.500 -0.017 0.000 1.170 68 K HN 0.029 nan 8.250 nan 0.000 0.443 69 K N 3.895 124.279 120.400 -0.028 0.000 2.185 69 K HA 0.298 4.592 4.320 -0.043 0.000 0.271 69 K C -2.030 174.553 176.600 -0.028 0.000 1.013 69 K CA -1.649 54.613 56.287 -0.042 0.000 0.943 69 K CB 0.590 33.068 32.500 -0.037 0.000 0.998 69 K HN 0.493 nan 8.250 nan 0.000 0.468 70 P HA 0.013 nan 4.420 nan 0.000 0.272 70 P C 0.079 177.351 177.300 -0.047 0.000 1.230 70 P CA -0.296 62.754 63.100 -0.082 0.000 0.788 70 P CB 0.652 32.132 31.700 -0.367 0.000 0.949 71 G N 0.293 109.131 108.800 0.064 0.000 3.314 71 G HA2 0.269 4.203 3.960 -0.043 0.000 0.238 71 G HA3 0.269 4.203 3.960 -0.043 0.000 0.238 71 G C -0.109 174.895 174.900 0.173 0.000 1.184 71 G CA -0.098 45.064 45.100 0.103 0.000 0.806 71 G HN 0.633 nan 8.290 nan 0.000 0.536 72 Y N -1.245 119.114 120.300 0.098 0.000 2.638 72 Y HA 0.771 5.295 4.550 -0.044 0.000 0.339 72 Y C -0.405 175.529 175.900 0.057 0.000 1.084 72 Y CA -1.870 56.259 58.100 0.047 0.000 1.068 72 Y CB 1.161 39.631 38.460 0.016 0.000 1.294 72 Y HN 0.043 nan 8.280 nan 0.000 0.480 73 S N 1.371 117.055 115.700 -0.026 0.000 2.536 73 S HA 0.664 5.108 4.470 -0.043 0.000 0.287 73 S C -0.840 173.430 174.600 -0.551 0.000 1.101 73 S CA -0.897 57.116 58.200 -0.311 0.000 0.950 73 S CB 1.608 64.775 63.200 -0.056 0.000 1.056 73 S HN 0.867 nan 8.310 nan 0.000 0.481 74 M N 2.108 120.879 119.600 -1.381 0.000 3.181 74 M HA 0.284 4.738 4.480 -0.043 0.000 0.422 74 M C -0.774 174.990 176.300 -0.892 0.000 1.481 74 M CA -0.363 54.308 55.300 -1.048 0.000 0.783 74 M CB 0.432 32.425 32.600 -1.011 0.000 1.437 74 M HN 0.585 nan 8.290 nan 0.000 0.505 75 N N 1.875 120.354 118.700 -0.369 0.000 2.468 75 N HA 0.388 5.102 4.740 -0.043 0.000 0.265 75 N C -0.368 175.138 175.510 -0.007 0.000 1.199 75 N CA 0.268 53.348 53.050 0.050 0.000 0.928 75 N CB 1.247 39.841 38.487 0.178 0.000 1.059 75 N HN 0.349 nan 8.380 nan 0.000 0.467 76 A N 0.000 122.845 122.820 0.042 0.000 2.254 76 A HA 0.000 4.294 4.320 -0.043 0.000 0.244 76 A CA 0.000 52.051 52.037 0.024 0.000 0.836 76 A CB 0.000 19.014 19.000 0.022 0.000 0.831 76 A HN 0.000 nan 8.150 nan 0.000 0.486