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 2yzu_1_A DATA FIRST_RESID 3 DATA SEQUENCE KPIEVTDQNF DETLGQHPLV LVDFWAEWCA PCRXIAPILE EIAKEYEGKL DATA SEQUENCE LVAKLDVDEN PKTAXRYRVX SIPTVILFKD GQPVEVLVGA QPKRNYQAKI DATA SEQUENCE EKHL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.558 176.600 -0.071 0.000 0.988 3 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 3 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 4 P HA -0.002 nan 4.420 nan 0.000 0.261 4 P C -0.197 177.040 177.300 -0.105 0.000 1.173 4 P CA 0.189 63.221 63.100 -0.114 0.000 0.760 4 P CB 0.178 31.788 31.700 -0.150 0.000 0.783 5 I N -1.516 118.991 120.570 -0.105 0.000 2.982 5 I HA 0.548 4.717 4.170 -0.001 0.000 0.312 5 I C -0.025 176.051 176.117 -0.069 0.000 1.041 5 I CA -1.385 59.865 61.300 -0.083 0.000 1.053 5 I CB 2.029 39.976 38.000 -0.089 0.000 1.248 5 I HN 0.247 nan 8.210 nan 0.000 0.471 6 E N 2.473 122.653 120.200 -0.033 0.000 2.216 6 E HA 0.539 4.888 4.350 -0.001 0.000 0.279 6 E C -1.247 175.355 176.600 0.003 0.000 0.997 6 E CA -0.799 55.605 56.400 0.007 0.000 0.817 6 E CB 1.863 31.585 29.700 0.036 0.000 1.096 6 E HN 0.614 nan 8.360 nan 0.000 0.393 7 V N 0.978 120.907 119.914 0.025 0.000 2.864 7 V HA 0.752 4.872 4.120 -0.001 0.000 0.314 7 V C -0.100 176.042 176.094 0.080 0.000 1.073 7 V CA -0.536 61.796 62.300 0.052 0.000 0.956 7 V CB 1.341 33.213 31.823 0.081 0.000 1.023 7 V HN 0.826 nan 8.190 nan 0.000 0.435 8 T N -1.682 112.929 114.554 0.095 0.000 2.831 8 T HA 0.450 4.800 4.350 -0.001 0.000 0.287 8 T C 0.434 175.185 174.700 0.084 0.000 1.070 8 T CA 0.204 62.341 62.100 0.061 0.000 1.010 8 T CB 1.716 70.608 68.868 0.040 0.000 1.264 8 T HN 0.662 nan 8.240 nan 0.000 0.532 9 D N -0.312 120.106 120.400 0.029 0.000 2.182 9 D HA -0.136 4.503 4.640 -0.001 0.000 0.201 9 D C 1.955 178.299 176.300 0.073 0.000 0.986 9 D CA 1.544 55.559 54.000 0.025 0.000 0.847 9 D CB 0.020 40.820 40.800 0.001 0.000 0.942 9 D HN 0.606 nan 8.370 nan 0.000 0.467 10 Q N 0.701 120.538 119.800 0.061 0.000 2.083 10 Q HA -0.100 4.239 4.340 -0.001 0.000 0.198 10 Q C 1.131 177.173 176.000 0.070 0.000 0.969 10 Q CA 1.922 57.759 55.803 0.057 0.000 0.838 10 Q CB -0.469 28.291 28.738 0.037 0.000 0.900 10 Q HN 0.388 nan 8.270 nan 0.000 0.436 11 N N -0.974 117.774 118.700 0.080 0.000 2.205 11 N HA 0.010 4.749 4.740 -0.001 0.000 0.201 11 N C 0.929 176.481 175.510 0.070 0.000 1.128 11 N CA -0.094 52.992 53.050 0.060 0.000 0.867 11 N CB -0.719 37.786 38.487 0.030 0.000 0.996 11 N HN 0.176 nan 8.380 nan 0.000 0.503 12 F N 1.868 121.793 119.950 -0.041 0.000 2.065 12 F HA -0.192 4.335 4.527 0.000 0.000 0.298 12 F C 1.601 177.349 175.800 -0.086 0.000 1.112 12 F CA 1.930 59.885 58.000 -0.075 0.000 1.212 12 F CB -0.153 38.827 39.000 -0.033 0.000 0.975 12 F HN 0.011 nan 8.300 nan 0.000 0.476 13 D N -0.028 120.421 120.400 0.081 0.000 2.117 13 D HA -0.172 4.468 4.640 -0.001 0.000 0.197 13 D C 2.068 178.323 176.300 -0.074 0.000 0.987 13 D CA 1.683 55.672 54.000 -0.019 0.000 0.829 13 D CB -0.399 40.449 40.800 0.081 0.000 0.961 13 D HN 0.513 nan 8.370 nan 0.000 0.460 14 E N 0.480 120.660 120.200 -0.032 0.000 2.058 14 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 14 E C 2.150 178.723 176.600 -0.044 0.000 0.997 14 E CA 1.323 57.707 56.400 -0.025 0.000 0.801 14 E CB -0.205 29.494 29.700 -0.003 0.000 0.746 14 E HN 0.171 nan 8.360 nan 0.000 0.450 15 T N 1.852 116.352 114.554 -0.090 0.000 2.684 15 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 15 T C 1.963 176.593 174.700 -0.117 0.000 1.036 15 T CA 1.007 63.046 62.100 -0.102 0.000 1.148 15 T CB -0.280 68.452 68.868 -0.226 0.000 0.863 15 T HN 0.092 nan 8.240 nan 0.000 0.436 16 L N 0.584 121.625 121.223 -0.303 0.000 2.191 16 L HA 0.012 4.352 4.340 -0.001 0.000 0.212 16 L C 2.825 179.630 176.870 -0.109 0.000 1.103 16 L CA 1.148 55.805 54.840 -0.305 0.000 0.769 16 L CB -0.674 41.058 42.059 -0.544 0.000 0.908 16 L HN 0.371 nan 8.230 nan 0.000 0.438 17 G N -1.562 107.195 108.800 -0.071 0.000 2.712 17 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.212 17 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.212 17 G C 1.448 176.335 174.900 -0.022 0.000 1.142 17 G CA -0.057 45.025 45.100 -0.030 0.000 0.789 17 G HN 0.240 nan 8.290 nan 0.000 0.535 18 Q N 0.066 119.866 119.800 -0.000 0.000 2.384 18 Q HA 0.117 4.456 4.340 -0.001 0.000 0.207 18 Q C -0.300 175.528 176.000 -0.286 0.000 0.904 18 Q CA 0.396 56.141 55.803 -0.097 0.000 0.933 18 Q CB 0.541 29.229 28.738 -0.082 0.000 1.077 18 Q HN 0.590 nan 8.270 nan 0.000 0.522 19 H N -0.118 118.914 119.070 -0.063 0.000 2.600 19 H HA 0.173 4.728 4.556 -0.002 0.000 0.357 19 H C -1.616 173.689 175.328 -0.039 0.000 1.106 19 H CA -1.744 54.274 56.048 -0.050 0.000 1.193 19 H CB 1.634 31.358 29.762 -0.063 0.000 1.594 19 H HN -0.202 nan 8.280 nan 0.000 0.526 20 P HA -0.095 nan 4.420 nan 0.000 0.219 20 P C -0.316 177.013 177.300 0.048 0.000 1.150 20 P CA 0.811 63.936 63.100 0.043 0.000 0.814 20 P CB 1.026 32.743 31.700 0.028 0.000 0.787 21 L N -0.025 121.232 121.223 0.057 0.000 2.491 21 L HA 0.373 4.712 4.340 -0.001 0.000 0.267 21 L C -1.221 175.662 176.870 0.022 0.000 0.971 21 L CA -0.791 54.068 54.840 0.031 0.000 0.857 21 L CB 2.255 44.319 42.059 0.008 0.000 1.226 21 L HN -0.356 nan 8.230 nan 0.000 0.408 22 V N 5.275 125.206 119.914 0.029 0.000 2.531 22 V HA 0.484 4.603 4.120 -0.001 0.000 0.301 22 V C -0.682 175.447 176.094 0.058 0.000 1.034 22 V CA -0.656 61.635 62.300 -0.015 0.000 0.865 22 V CB 1.914 33.666 31.823 -0.119 0.000 0.995 22 V HN 0.563 nan 8.190 nan 0.000 0.424 23 L N 6.371 127.599 121.223 0.009 0.000 2.262 23 L HA 0.602 4.941 4.340 -0.001 0.000 0.288 23 L C -0.395 176.491 176.870 0.026 0.000 1.035 23 L CA 0.172 55.036 54.840 0.040 0.000 0.820 23 L CB 1.373 43.430 42.059 -0.003 0.000 1.204 23 L HN 0.487 nan 8.230 nan 0.000 0.424 24 V N 4.163 124.148 119.914 0.118 0.000 2.370 24 V HA 0.319 4.438 4.120 -0.001 0.000 0.279 24 V C -0.490 175.648 176.094 0.073 0.000 1.029 24 V CA -0.665 61.668 62.300 0.056 0.000 0.870 24 V CB 1.531 33.422 31.823 0.114 0.000 0.984 24 V HN 0.700 nan 8.190 nan 0.000 0.451 25 D N 4.159 124.547 120.400 -0.019 0.000 2.373 25 D HA 0.343 4.982 4.640 -0.001 0.000 0.227 25 D C -0.720 175.644 176.300 0.106 0.000 1.091 25 D CA -0.264 53.773 54.000 0.061 0.000 0.840 25 D CB 0.563 41.334 40.800 -0.047 0.000 1.060 25 D HN 0.287 nan 8.370 nan 0.000 0.502 26 F N 5.416 125.477 119.950 0.185 0.000 2.413 26 F HA 0.359 4.883 4.527 -0.006 0.000 0.359 26 F C 0.264 176.187 175.800 0.205 0.000 1.122 26 F CA -0.379 57.725 58.000 0.173 0.000 1.160 26 F CB 0.436 39.493 39.000 0.094 0.000 1.146 26 F HN 0.336 nan 8.300 nan 0.000 0.514 27 W N 2.643 123.954 121.300 0.019 0.000 3.098 27 W HA 0.896 5.556 4.660 0.000 0.000 0.367 27 W C -1.970 174.428 176.519 -0.201 0.000 1.163 27 W CA -1.943 55.343 57.345 -0.098 0.000 1.113 27 W CB 1.255 30.646 29.460 -0.114 0.000 1.501 27 W HN 0.592 nan 8.180 nan 0.000 0.598 28 A N 0.318 122.737 122.820 -0.668 0.000 2.594 28 A HA 0.433 4.752 4.320 -0.001 0.000 0.295 28 A C 0.515 177.614 177.584 -0.809 0.000 1.071 28 A CA -0.393 50.954 52.037 -1.150 0.000 0.685 28 A CB 1.735 19.867 19.000 -1.446 0.000 1.285 28 A HN 0.588 nan 8.150 nan 0.000 0.405 29 E N 1.067 120.857 120.200 -0.684 0.000 2.110 29 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 29 E C 1.368 177.934 176.600 -0.058 0.000 0.988 29 E CA 1.938 58.263 56.400 -0.125 0.000 0.804 29 E CB -0.072 29.617 29.700 -0.019 0.000 0.745 29 E HN 0.901 nan 8.360 nan 0.000 0.458 30 W N 0.291 121.603 121.300 0.020 0.000 3.077 30 W HA 0.151 4.808 4.660 -0.005 0.000 0.245 30 W C 0.554 177.104 176.519 0.052 0.000 1.316 30 W CA -0.532 56.832 57.345 0.031 0.000 1.537 30 W CB -0.960 28.502 29.460 0.003 0.000 1.131 30 W HN -0.068 nan 8.180 nan 0.000 0.695 31 C N 2.669 121.824 119.300 -0.242 0.000 2.225 31 C HA 0.676 5.136 4.460 -0.001 0.000 0.328 31 C C 1.925 176.927 174.990 0.020 0.000 1.187 31 C CA 0.252 59.189 59.018 -0.136 0.000 1.665 31 C CB 0.135 27.586 27.740 -0.483 0.000 2.253 31 C HN 0.402 nan 8.230 nan 0.000 0.497 32 A N 7.233 130.108 122.820 0.091 0.000 1.858 32 A HA 0.031 4.350 4.320 -0.001 0.000 0.216 32 A C -0.196 177.424 177.584 0.059 0.000 1.190 32 A CA 1.712 53.796 52.037 0.078 0.000 0.617 32 A CB -1.685 17.367 19.000 0.087 0.000 0.827 32 A HN 0.722 nan 8.150 nan 0.000 0.443 33 P HA -0.126 nan 4.420 nan 0.000 0.218 33 P C 1.446 178.778 177.300 0.053 0.000 1.148 33 P CA 1.352 64.488 63.100 0.060 0.000 0.822 33 P CB -0.289 31.453 31.700 0.070 0.000 0.784 34 C N -1.196 118.133 119.300 0.049 0.000 2.429 34 C HA -0.051 4.408 4.460 -0.001 0.000 0.277 34 C C 1.797 176.795 174.990 0.014 0.000 1.262 34 C CA 0.142 59.195 59.018 0.058 0.000 1.733 34 C CB -1.343 26.465 27.740 0.114 0.000 2.010 34 C HN 0.236 nan 8.230 nan 0.000 0.483 38 A N 3.543 126.276 122.820 -0.145 0.000 1.859 38 A HA -0.013 4.307 4.320 -0.001 0.000 0.217 38 A C 0.258 177.740 177.584 -0.170 0.000 1.198 38 A CA 2.706 54.616 52.037 -0.211 0.000 0.629 38 A CB -2.087 16.763 19.000 -0.250 0.000 0.830 38 A HN 0.510 nan 8.150 nan 0.000 0.446 39 P HA -0.125 nan 4.420 nan 0.000 0.220 39 P C 1.506 178.753 177.300 -0.089 0.000 1.148 39 P CA 1.074 64.117 63.100 -0.096 0.000 0.803 39 P CB -0.199 31.461 31.700 -0.066 0.000 0.782 40 I N -0.653 119.864 120.570 -0.089 0.000 2.315 40 I HA -0.179 3.991 4.170 -0.001 0.000 0.248 40 I C 2.507 178.544 176.117 -0.134 0.000 1.117 40 I CA 1.114 62.368 61.300 -0.078 0.000 1.404 40 I CB -0.486 37.489 38.000 -0.042 0.000 1.071 40 I HN -0.130 nan 8.210 nan 0.000 0.419 41 L N 0.214 121.315 121.223 -0.204 0.000 2.217 41 L HA -0.137 4.202 4.340 -0.001 0.000 0.211 41 L C 2.338 179.121 176.870 -0.145 0.000 1.107 41 L CA 1.062 55.764 54.840 -0.230 0.000 0.783 41 L CB -0.504 41.388 42.059 -0.279 0.000 0.919 41 L HN 0.281 nan 8.230 nan 0.000 0.442 42 E N 0.217 120.340 120.200 -0.129 0.000 2.107 42 E HA -0.198 4.151 4.350 -0.001 0.000 0.191 42 E C 1.925 178.481 176.600 -0.073 0.000 0.982 42 E CA 0.894 57.234 56.400 -0.101 0.000 0.809 42 E CB 0.018 29.658 29.700 -0.100 0.000 0.756 42 E HN 0.532 nan 8.360 nan 0.000 0.459 43 E N 0.586 120.745 120.200 -0.068 0.000 2.106 43 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 43 E C 2.108 178.678 176.600 -0.050 0.000 0.984 43 E CA 0.542 56.908 56.400 -0.056 0.000 0.806 43 E CB 0.077 29.750 29.700 -0.045 0.000 0.750 43 E HN 0.186 nan 8.360 nan 0.000 0.458 44 I N 1.151 121.706 120.570 -0.025 0.000 2.226 44 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 44 I C 2.485 178.660 176.117 0.096 0.000 1.100 44 I CA 1.037 62.376 61.300 0.065 0.000 1.374 44 I CB -1.271 36.766 38.000 0.062 0.000 1.057 44 I HN 0.029 nan 8.210 nan 0.000 0.413 45 A N 0.917 123.748 122.820 0.018 0.000 1.883 45 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 45 A C 2.384 179.975 177.584 0.011 0.000 1.186 45 A CA 1.625 53.672 52.037 0.017 0.000 0.624 45 A CB -0.459 18.521 19.000 -0.035 0.000 0.822 45 A HN 0.355 nan 8.150 nan 0.000 0.444 46 K N -0.726 119.656 120.400 -0.030 0.000 2.025 46 K HA -0.160 4.160 4.320 -0.001 0.000 0.207 46 K C 2.147 178.695 176.600 -0.086 0.000 1.049 46 K CA 1.374 57.632 56.287 -0.047 0.000 0.933 46 K CB -0.214 32.252 32.500 -0.056 0.000 0.714 46 K HN 0.727 nan 8.250 nan 0.000 0.438 47 E N 0.253 120.353 120.200 -0.166 0.000 2.160 47 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 47 E C 0.589 176.917 176.600 -0.452 0.000 0.991 47 E CA 1.317 57.503 56.400 -0.357 0.000 0.810 47 E CB 0.070 29.440 29.700 -0.550 0.000 0.742 47 E HN 0.364 nan 8.360 nan 0.000 0.466 48 Y N 0.638 120.936 120.300 -0.003 0.000 2.584 48 Y HA 0.276 4.826 4.550 -0.001 0.000 0.254 48 Y C -0.039 175.862 175.900 0.002 0.000 1.177 48 Y CA -0.495 57.608 58.100 0.004 0.000 1.216 48 Y CB 0.186 38.653 38.460 0.011 0.000 1.172 48 Y HN -0.009 nan 8.280 nan 0.000 0.529 49 E N 0.673 120.923 120.200 0.083 0.000 2.652 49 E HA 0.189 4.539 4.350 -0.001 0.000 0.255 49 E C 1.214 177.851 176.600 0.063 0.000 0.952 49 E CA 1.445 57.878 56.400 0.055 0.000 0.947 49 E CB 0.038 29.747 29.700 0.015 0.000 0.912 49 E HN 0.681 nan 8.360 nan 0.000 0.489 50 G N 4.523 113.363 108.800 0.066 0.000 2.349 50 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.213 50 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.213 50 G C 0.843 175.786 174.900 0.071 0.000 1.044 50 G CA 0.351 45.487 45.100 0.060 0.000 0.633 50 G HN 0.540 nan 8.290 nan 0.000 0.506 51 K N -0.696 119.761 120.400 0.095 0.000 2.373 51 K HA 0.688 5.007 4.320 -0.001 0.000 0.200 51 K C 0.065 176.708 176.600 0.072 0.000 1.054 51 K CA 0.287 56.625 56.287 0.085 0.000 1.065 51 K CB 1.230 33.792 32.500 0.103 0.000 0.886 51 K HN 0.511 nan 8.250 nan 0.000 0.546 52 L N 0.286 121.561 121.223 0.087 0.000 2.472 52 L HA 0.557 4.896 4.340 -0.001 0.000 0.260 52 L C -2.097 174.794 176.870 0.035 0.000 0.963 52 L CA -1.110 53.760 54.840 0.049 0.000 0.829 52 L CB 1.879 43.953 42.059 0.025 0.000 1.348 52 L HN -0.045 nan 8.230 nan 0.000 0.408 53 L N 4.632 125.843 121.223 -0.021 0.000 2.341 53 L HA 0.762 5.101 4.340 -0.001 0.000 0.278 53 L C -1.306 175.497 176.870 -0.112 0.000 1.005 53 L CA -0.352 54.426 54.840 -0.104 0.000 0.818 53 L CB 1.947 43.827 42.059 -0.298 0.000 1.259 53 L HN 0.417 nan 8.230 nan 0.000 0.418 54 V N 4.975 124.826 119.914 -0.105 0.000 2.394 54 V HA 0.873 4.992 4.120 -0.001 0.000 0.282 54 V C 0.195 176.208 176.094 -0.135 0.000 1.031 54 V CA -0.141 62.097 62.300 -0.105 0.000 0.881 54 V CB 1.011 32.778 31.823 -0.093 0.000 0.982 54 V HN 0.964 nan 8.190 nan 0.000 0.451 55 A N 5.450 128.189 122.820 -0.135 0.000 2.401 55 A HA 0.853 5.172 4.320 -0.001 0.000 0.310 55 A C -0.651 176.865 177.584 -0.113 0.000 1.075 55 A CA -0.889 51.066 52.037 -0.136 0.000 0.746 55 A CB 1.555 20.451 19.000 -0.173 0.000 1.277 55 A HN 0.751 nan 8.150 nan 0.000 0.425 56 K N 1.682 122.033 120.400 -0.082 0.000 2.292 56 K HA 0.534 4.854 4.320 -0.001 0.000 0.257 56 K C -1.581 175.081 176.600 0.103 0.000 0.940 56 K CA -0.677 55.599 56.287 -0.020 0.000 0.811 56 K CB 2.224 34.649 32.500 -0.124 0.000 1.120 56 K HN 0.436 nan 8.250 nan 0.000 0.428 57 L N 3.670 124.952 121.223 0.098 0.000 2.345 57 L HA 0.256 4.595 4.340 -0.001 0.000 0.274 57 L C -0.849 175.996 176.870 -0.040 0.000 0.999 57 L CA -0.237 54.571 54.840 -0.053 0.000 0.849 57 L CB 1.190 42.963 42.059 -0.476 0.000 1.220 57 L HN 0.729 nan 8.230 nan 0.000 0.422 58 D N 3.853 124.176 120.400 -0.130 0.000 2.346 58 D HA 0.014 4.654 4.640 -0.001 0.000 0.260 58 D C 1.408 177.534 176.300 -0.290 0.000 1.252 58 D CA -0.127 53.543 54.000 -0.550 0.000 0.895 58 D CB 1.511 42.021 40.800 -0.482 0.000 1.097 58 D HN 0.525 nan 8.370 nan 0.000 0.489 59 V N 1.720 121.484 119.914 -0.250 0.000 2.720 59 V HA -0.153 3.967 4.120 -0.001 0.000 0.256 59 V C 1.400 177.473 176.094 -0.036 0.000 1.082 59 V CA 1.219 63.489 62.300 -0.050 0.000 1.101 59 V CB -0.214 31.631 31.823 0.038 0.000 0.693 59 V HN 0.348 nan 8.190 nan 0.000 0.479 60 D N 0.568 120.916 120.400 -0.086 0.000 2.149 60 D HA -0.114 4.525 4.640 -0.001 0.000 0.201 60 D C 2.130 178.413 176.300 -0.028 0.000 0.972 60 D CA 1.751 55.746 54.000 -0.007 0.000 0.835 60 D CB 0.056 40.869 40.800 0.021 0.000 0.966 60 D HN 0.607 nan 8.370 nan 0.000 0.476 61 E N 0.381 120.540 120.200 -0.069 0.000 2.385 61 E HA 0.019 4.368 4.350 -0.001 0.000 0.194 61 E C -0.029 176.553 176.600 -0.030 0.000 1.013 61 E CA 0.402 56.776 56.400 -0.044 0.000 0.866 61 E CB 0.207 29.875 29.700 -0.052 0.000 0.832 61 E HN 0.070 nan 8.360 nan 0.000 0.500 62 N N 1.057 119.736 118.700 -0.035 0.000 2.757 62 N HA 0.120 4.859 4.740 -0.001 0.000 0.296 62 N C -2.259 173.250 175.510 -0.001 0.000 1.874 62 N CA -0.897 52.140 53.050 -0.022 0.000 0.885 62 N CB 1.440 39.903 38.487 -0.040 0.000 1.242 62 N HN 0.183 nan 8.380 nan 0.000 0.488 63 P HA -0.138 nan 4.420 nan 0.000 0.218 63 P C 1.014 178.322 177.300 0.014 0.000 1.149 63 P CA 1.110 64.221 63.100 0.018 0.000 0.817 63 P CB 0.546 32.254 31.700 0.013 0.000 0.785 64 K N -0.690 119.710 120.400 0.000 0.000 2.217 64 K HA -0.016 4.304 4.320 -0.001 0.000 0.202 64 K C 2.065 178.656 176.600 -0.015 0.000 1.051 64 K CA 1.399 57.681 56.287 -0.009 0.000 0.952 64 K CB -0.495 31.997 32.500 -0.013 0.000 0.736 64 K HN 0.160 nan 8.250 nan 0.000 0.453 65 T N 1.200 115.745 114.554 -0.016 0.000 2.896 65 T HA 0.026 4.376 4.350 -0.001 0.000 0.263 65 T C 1.067 175.850 174.700 0.137 0.000 1.050 65 T CA 0.673 62.755 62.100 -0.029 0.000 1.140 65 T CB -0.018 68.742 68.868 -0.179 0.000 0.877 65 T HN 0.264 nan 8.240 nan 0.000 0.457 69 Y N 2.159 122.434 120.300 -0.041 0.000 2.485 69 Y HA 0.428 4.981 4.550 0.005 0.000 0.260 69 Y C 0.028 175.854 175.900 -0.124 0.000 1.173 69 Y CA 0.062 58.124 58.100 -0.065 0.000 1.252 69 Y CB 0.574 38.979 38.460 -0.092 0.000 1.123 69 Y HN 0.036 nan 8.280 nan 0.000 0.524 70 R N -0.199 120.291 120.500 -0.016 0.000 3.333 70 R HA -0.159 4.180 4.340 -0.001 0.000 0.256 70 R C -0.482 175.780 176.300 -0.064 0.000 1.010 70 R CA 0.253 56.333 56.100 -0.034 0.000 0.680 70 R CB -2.279 28.007 30.300 -0.025 0.000 1.102 70 R HN 0.085 nan 8.270 nan 0.000 0.440 74 I N -0.034 120.592 120.570 0.093 0.000 2.846 74 I HA 0.835 5.004 4.170 -0.001 0.000 0.307 74 I C -2.637 173.526 176.117 0.077 0.000 1.053 74 I CA -2.805 58.544 61.300 0.082 0.000 1.050 74 I CB 2.105 40.132 38.000 0.045 0.000 1.239 74 I HN 0.436 nan 8.210 nan 0.000 0.439 75 P HA 0.242 nan 4.420 nan 0.000 0.275 75 P C -0.786 176.600 177.300 0.143 0.000 1.228 75 P CA 0.021 63.200 63.100 0.131 0.000 0.786 75 P CB 1.258 33.038 31.700 0.132 0.000 0.927 76 T N 1.595 116.263 114.554 0.189 0.000 2.879 76 T HA 0.342 4.691 4.350 -0.001 0.000 0.290 76 T C -0.474 174.396 174.700 0.283 0.000 0.993 76 T CA -0.382 61.816 62.100 0.163 0.000 0.975 76 T CB 1.123 70.013 68.868 0.037 0.000 0.981 76 T HN 0.097 nan 8.240 nan 0.000 0.439 77 V N 5.155 125.217 119.914 0.247 0.000 2.459 77 V HA 0.588 4.707 4.120 -0.001 0.000 0.295 77 V C -0.341 175.876 176.094 0.205 0.000 1.029 77 V CA -0.775 61.690 62.300 0.275 0.000 0.874 77 V CB 1.525 33.520 31.823 0.287 0.000 0.985 77 V HN 0.778 nan 8.190 nan 0.000 0.438 78 I N 5.318 126.030 120.570 0.236 0.000 2.465 78 I HA 0.433 4.602 4.170 -0.001 0.000 0.291 78 I C -0.852 175.264 176.117 -0.001 0.000 1.014 78 I CA -0.759 60.567 61.300 0.042 0.000 1.093 78 I CB 1.995 39.981 38.000 -0.022 0.000 1.267 78 I HN 0.412 nan 8.210 nan 0.000 0.431 79 L N 7.086 128.211 121.223 -0.163 0.000 2.282 79 L HA 0.567 4.906 4.340 -0.001 0.000 0.288 79 L C -1.412 175.260 176.870 -0.330 0.000 1.033 79 L CA 0.284 55.054 54.840 -0.117 0.000 0.807 79 L CB 0.663 42.663 42.059 -0.098 0.000 1.209 79 L HN 0.275 nan 8.230 nan 0.000 0.423 80 F N 4.286 124.171 119.950 -0.109 0.000 2.482 80 F HA 0.509 5.035 4.527 -0.002 0.000 0.331 80 F C 0.039 175.766 175.800 -0.123 0.000 1.115 80 F CA -0.625 57.309 58.000 -0.109 0.000 0.955 80 F CB 1.638 40.576 39.000 -0.104 0.000 1.136 80 F HN 0.364 nan 8.300 nan 0.000 0.452 81 K N 3.015 123.423 120.400 0.013 0.000 2.358 81 K HA 0.244 4.563 4.320 -0.001 0.000 0.260 81 K C -0.794 175.829 176.600 0.038 0.000 0.956 81 K CA -0.438 55.839 56.287 -0.017 0.000 0.834 81 K CB 0.755 33.187 32.500 -0.114 0.000 1.102 81 K HN 0.650 nan 8.250 nan 0.000 0.431 82 D N 3.822 124.248 120.400 0.044 0.000 2.689 82 D HA -0.195 4.444 4.640 -0.001 0.000 0.237 82 D C 0.696 177.032 176.300 0.060 0.000 1.148 82 D CA 1.794 55.819 54.000 0.041 0.000 0.656 82 D CB -1.126 39.694 40.800 0.033 0.000 1.050 82 D HN 1.094 nan 8.370 nan 0.000 0.426 83 G N -0.525 108.321 108.800 0.077 0.000 2.212 83 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.266 83 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.266 83 G C 0.222 175.267 174.900 0.243 0.000 0.978 83 G CA 0.716 45.869 45.100 0.089 0.000 0.632 83 G HN 0.520 nan 8.290 nan 0.000 0.537 84 Q N 1.153 121.094 119.800 0.235 0.000 2.282 84 Q HA 0.457 4.797 4.340 -0.001 0.000 0.260 84 Q C -2.520 173.550 176.000 0.117 0.000 0.964 84 Q CA -2.146 53.796 55.803 0.232 0.000 0.880 84 Q CB 2.624 31.426 28.738 0.106 0.000 1.286 84 Q HN 0.247 nan 8.270 nan 0.000 0.445 85 P HA -0.045 nan 4.420 nan 0.000 0.271 85 P C 0.143 177.263 177.300 -0.300 0.000 1.220 85 P CA 0.174 62.928 63.100 -0.577 0.000 0.768 85 P CB 1.088 32.474 31.700 -0.522 0.000 0.848 86 V N -0.391 119.310 119.914 -0.356 0.000 3.480 86 V HA 0.387 4.506 4.120 -0.001 0.000 0.263 86 V C 0.194 176.190 176.094 -0.163 0.000 1.442 86 V CA 0.394 62.541 62.300 -0.255 0.000 1.053 86 V CB 0.200 31.746 31.823 -0.463 0.000 0.846 86 V HN 0.308 nan 8.190 nan 0.000 0.440 87 E N 0.211 120.296 120.200 -0.191 0.000 2.366 87 E HA 0.718 5.067 4.350 -0.001 0.000 0.278 87 E C -1.704 174.838 176.600 -0.097 0.000 0.923 87 E CA -0.389 55.962 56.400 -0.081 0.000 0.761 87 E CB 3.222 32.920 29.700 -0.004 0.000 1.231 87 E HN 0.090 nan 8.360 nan 0.000 0.443 88 V N 2.105 121.989 119.914 -0.050 0.000 2.709 88 V HA 0.466 4.585 4.120 -0.001 0.000 0.308 88 V C -0.916 175.174 176.094 -0.006 0.000 1.062 88 V CA -0.758 61.523 62.300 -0.032 0.000 0.901 88 V CB 1.799 33.597 31.823 -0.042 0.000 1.003 88 V HN 0.447 nan 8.190 nan 0.000 0.425 89 L N 4.968 126.210 121.223 0.031 0.000 2.372 89 L HA 0.588 4.928 4.340 -0.001 0.000 0.273 89 L C -0.394 176.509 176.870 0.054 0.000 0.989 89 L CA -0.241 54.606 54.840 0.013 0.000 0.841 89 L CB 1.915 43.970 42.059 -0.008 0.000 1.225 89 L HN 0.395 nan 8.230 nan 0.000 0.414 90 V N 3.002 122.928 119.914 0.021 0.000 2.439 90 V HA 0.884 5.003 4.120 -0.001 0.000 0.282 90 V C 0.740 176.859 176.094 0.043 0.000 1.039 90 V CA 0.071 62.393 62.300 0.037 0.000 0.913 90 V CB 0.856 32.689 31.823 0.017 0.000 0.983 90 V HN 0.959 nan 8.190 nan 0.000 0.460 91 G N 4.004 112.847 108.800 0.072 0.000 2.746 91 G HA2 0.237 4.197 3.960 -0.001 0.000 0.685 91 G HA3 0.237 4.197 3.960 -0.001 0.000 0.685 91 G C -0.131 174.830 174.900 0.102 0.000 1.350 91 G CA -0.441 44.703 45.100 0.074 0.000 0.837 91 G HN 1.612 nan 8.290 nan 0.000 0.564 92 A N 0.721 123.599 122.820 0.097 0.000 2.451 92 A HA 0.624 4.944 4.320 -0.001 0.000 0.266 92 A C 0.607 178.252 177.584 0.102 0.000 1.119 92 A CA 0.762 52.872 52.037 0.122 0.000 0.786 92 A CB 0.227 19.281 19.000 0.090 0.000 1.061 92 A HN 0.780 nan 8.150 nan 0.000 0.503 93 Q N 2.382 122.273 119.800 0.152 0.000 2.433 93 Q HA 0.501 4.840 4.340 -0.001 0.000 0.279 93 Q C -2.578 173.499 176.000 0.129 0.000 1.105 93 Q CA -2.137 53.688 55.803 0.036 0.000 0.815 93 Q CB 2.294 30.904 28.738 -0.213 0.000 1.403 93 Q HN 0.587 nan 8.270 nan 0.000 0.435 94 P HA -0.029 nan 4.420 nan 0.000 0.272 94 P C -0.120 177.276 177.300 0.159 0.000 1.223 94 P CA 0.044 63.198 63.100 0.090 0.000 0.784 94 P CB 1.056 32.778 31.700 0.036 0.000 0.923 95 K N 2.436 122.958 120.400 0.202 0.000 2.113 95 K HA -0.225 4.094 4.320 -0.001 0.000 0.208 95 K C 2.176 178.906 176.600 0.216 0.000 1.047 95 K CA 1.927 58.379 56.287 0.275 0.000 0.928 95 K CB -0.114 32.475 32.500 0.148 0.000 0.716 95 K HN 0.411 nan 8.250 nan 0.000 0.446 96 R N 0.014 120.577 120.500 0.106 0.000 2.127 96 R HA -0.114 4.226 4.340 -0.001 0.000 0.238 96 R C 1.610 177.925 176.300 0.026 0.000 1.134 96 R CA 1.789 57.929 56.100 0.067 0.000 0.975 96 R CB -0.580 29.740 30.300 0.033 0.000 0.865 96 R HN 0.158 nan 8.270 nan 0.000 0.447 97 N N 0.247 118.911 118.700 -0.060 0.000 2.188 97 N HA -0.119 4.620 4.740 -0.001 0.000 0.184 97 N C 1.339 176.728 175.510 -0.201 0.000 1.018 97 N CA 1.248 54.191 53.050 -0.179 0.000 0.858 97 N CB -0.313 37.982 38.487 -0.319 0.000 0.989 97 N HN 0.343 nan 8.380 nan 0.000 0.426 98 Y N 1.546 121.869 120.300 0.039 0.000 2.220 98 Y HA -0.007 4.542 4.550 -0.002 0.000 0.291 98 Y C 2.414 178.343 175.900 0.049 0.000 1.129 98 Y CA 0.850 58.974 58.100 0.040 0.000 1.161 98 Y CB -0.418 38.073 38.460 0.052 0.000 0.997 98 Y HN 0.107 nan 8.280 nan 0.000 0.522 99 Q N -0.042 119.903 119.800 0.242 0.000 2.096 99 Q HA -0.211 4.128 4.340 -0.001 0.000 0.204 99 Q C 2.594 178.663 176.000 0.114 0.000 0.982 99 Q CA 1.448 57.391 55.803 0.233 0.000 0.850 99 Q CB -0.475 28.409 28.738 0.242 0.000 0.901 99 Q HN 0.517 nan 8.270 nan 0.000 0.422 100 A N 1.874 124.733 122.820 0.066 0.000 1.873 100 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 100 A C 1.963 179.549 177.584 0.004 0.000 1.193 100 A CA 1.829 53.879 52.037 0.021 0.000 0.629 100 A CB -0.425 18.572 19.000 -0.005 0.000 0.826 100 A HN 0.209 nan 8.150 nan 0.000 0.447 101 K N -0.762 119.645 120.400 0.013 0.000 2.288 101 K HA 0.067 4.386 4.320 -0.001 0.000 0.201 101 K C 1.753 178.397 176.600 0.073 0.000 1.048 101 K CA 1.053 57.362 56.287 0.038 0.000 0.956 101 K CB -0.242 32.282 32.500 0.040 0.000 0.746 101 K HN 0.566 nan 8.250 nan 0.000 0.461 102 I N 1.224 121.795 120.570 0.001 0.000 2.193 102 I HA -0.217 3.953 4.170 -0.001 0.000 0.240 102 I C 1.818 177.860 176.117 -0.126 0.000 1.084 102 I CA 1.295 62.526 61.300 -0.114 0.000 1.365 102 I CB -0.169 37.591 38.000 -0.400 0.000 1.064 102 I HN 0.153 nan 8.210 nan 0.000 0.410 103 E N 0.854 120.985 120.200 -0.115 0.000 2.333 103 E HA -0.247 4.102 4.350 -0.001 0.000 0.198 103 E C 1.872 178.430 176.600 -0.070 0.000 1.007 103 E CA 0.626 56.993 56.400 -0.054 0.000 0.845 103 E CB -0.134 29.586 29.700 0.034 0.000 0.766 103 E HN 0.348 nan 8.360 nan 0.000 0.507 104 K N 0.498 120.829 120.400 -0.114 0.000 2.442 104 K HA -0.121 4.198 4.320 -0.001 0.000 0.198 104 K C 0.751 177.035 176.600 -0.528 0.000 1.042 104 K CA 0.903 57.024 56.287 -0.276 0.000 0.958 104 K CB 0.208 32.533 32.500 -0.292 0.000 0.766 104 K HN 0.229 nan 8.250 nan 0.000 0.474 105 H N -0.108 118.935 119.070 -0.045 0.000 2.649 105 H HA 0.212 4.768 4.556 -0.000 0.000 0.258 105 H C -0.246 175.059 175.328 -0.038 0.000 1.165 105 H CA -0.003 56.022 56.048 -0.037 0.000 1.006 105 H CB 0.218 29.955 29.762 -0.042 0.000 1.743 105 H HN 0.014 nan 8.280 nan 0.000 0.609 106 L N 0.000 121.230 121.223 0.012 0.000 2.949 106 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 106 L CA 0.000 54.848 54.840 0.013 0.000 0.813 106 L CB 0.000 42.076 42.059 0.028 0.000 0.961 106 L HN 0.000 nan 8.230 nan 0.000 0.502