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 2cvk_1_A DATA FIRST_RESID 3 DATA SEQUENCE KPIEVTDQNF DETLGQHPLV LVDFWAEWCA PCRXIAPILE EIAKEYEGKL DATA SEQUENCE LVAKLDVDEN PKTAXRYRVX SIPTVILFKD GQPVEVLVGA QPKRNYQAKI DATA SEQUENCE EKHLP 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 0.000 176.562 176.600 -0.063 0.000 0.988 3 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 3 K CB 0.000 32.468 32.500 -0.052 0.000 1.064 4 P HA 0.115 nan 4.420 nan 0.000 0.261 4 P C -0.027 177.218 177.300 -0.091 0.000 1.183 4 P CA -0.055 62.983 63.100 -0.103 0.000 0.761 4 P CB 0.101 31.715 31.700 -0.142 0.000 0.785 5 I N -0.205 120.312 120.570 -0.088 0.000 2.918 5 I HA 0.558 4.717 4.170 -0.019 0.000 0.316 5 I C 0.146 176.231 176.117 -0.052 0.000 1.001 5 I CA -1.206 60.053 61.300 -0.068 0.000 1.142 5 I CB 1.599 39.552 38.000 -0.079 0.000 1.356 5 I HN 0.290 nan 8.210 nan 0.000 0.524 6 E N 2.896 123.084 120.200 -0.020 0.000 2.191 6 E HA 0.606 4.944 4.350 -0.019 0.000 0.278 6 E C -0.934 175.671 176.600 0.009 0.000 0.972 6 E CA -0.915 55.497 56.400 0.020 0.000 0.804 6 E CB 1.985 31.717 29.700 0.053 0.000 1.110 6 E HN 0.645 nan 8.360 nan 0.000 0.394 7 V N 0.085 120.015 119.914 0.026 0.000 2.864 7 V HA 0.824 4.933 4.120 -0.019 0.000 0.314 7 V C -0.135 176.002 176.094 0.072 0.000 1.073 7 V CA -0.247 62.077 62.300 0.041 0.000 0.956 7 V CB 1.351 33.200 31.823 0.045 0.000 1.023 7 V HN 0.981 nan 8.190 nan 0.000 0.435 8 T N -1.749 112.859 114.554 0.089 0.000 2.864 8 T HA 0.439 4.777 4.350 -0.019 0.000 0.289 8 T C 0.410 175.165 174.700 0.092 0.000 1.082 8 T CA 0.296 62.433 62.100 0.061 0.000 1.009 8 T CB 1.654 70.544 68.868 0.037 0.000 1.234 8 T HN 0.758 nan 8.240 nan 0.000 0.526 9 D N -0.193 120.227 120.400 0.033 0.000 2.265 9 D HA -0.124 4.504 4.640 -0.019 0.000 0.208 9 D C 1.766 178.111 176.300 0.075 0.000 0.977 9 D CA 1.549 55.566 54.000 0.028 0.000 0.871 9 D CB 0.079 40.876 40.800 -0.005 0.000 0.925 9 D HN 0.491 nan 8.370 nan 0.000 0.485 10 Q N -0.371 119.468 119.800 0.065 0.000 2.163 10 Q HA 0.026 4.355 4.340 -0.019 0.000 0.198 10 Q C 1.411 177.453 176.000 0.070 0.000 0.954 10 Q CA 1.328 57.166 55.803 0.058 0.000 0.851 10 Q CB -0.207 28.553 28.738 0.037 0.000 0.928 10 Q HN 0.477 nan 8.270 nan 0.000 0.459 11 N N -1.131 117.616 118.700 0.078 0.000 2.205 11 N HA 0.017 4.746 4.740 -0.019 0.000 0.201 11 N C 0.809 176.354 175.510 0.059 0.000 1.128 11 N CA -0.204 52.879 53.050 0.054 0.000 0.867 11 N CB -0.423 38.080 38.487 0.026 0.000 0.996 11 N HN 0.054 nan 8.380 nan 0.000 0.503 12 F N 1.962 121.887 119.950 -0.042 0.000 2.043 12 F HA -0.231 4.284 4.527 -0.021 0.000 0.297 12 F C 1.647 177.397 175.800 -0.084 0.000 1.118 12 F CA 2.007 59.963 58.000 -0.073 0.000 1.202 12 F CB -0.251 38.728 39.000 -0.035 0.000 0.965 12 F HN 0.021 nan 8.300 nan 0.000 0.482 13 D N -0.073 120.377 120.400 0.084 0.000 2.117 13 D HA -0.185 4.443 4.640 -0.019 0.000 0.197 13 D C 2.077 178.330 176.300 -0.078 0.000 0.987 13 D CA 1.743 55.734 54.000 -0.014 0.000 0.829 13 D CB -0.382 40.470 40.800 0.087 0.000 0.961 13 D HN 0.545 nan 8.370 nan 0.000 0.460 14 E N 0.331 120.510 120.200 -0.036 0.000 2.077 14 E HA -0.124 4.215 4.350 -0.019 0.000 0.193 14 E C 2.120 178.692 176.600 -0.046 0.000 0.989 14 E CA 1.083 57.466 56.400 -0.028 0.000 0.800 14 E CB -0.105 29.593 29.700 -0.003 0.000 0.746 14 E HN 0.195 nan 8.360 nan 0.000 0.452 15 T N 1.815 116.308 114.554 -0.101 0.000 2.708 15 T HA -0.101 4.237 4.350 -0.019 0.000 0.266 15 T C 1.990 176.622 174.700 -0.113 0.000 1.037 15 T CA 0.803 62.840 62.100 -0.106 0.000 1.146 15 T CB -0.203 68.523 68.868 -0.238 0.000 0.865 15 T HN 0.089 nan 8.240 nan 0.000 0.435 16 L N 0.683 121.724 121.223 -0.303 0.000 2.131 16 L HA 0.006 4.335 4.340 -0.019 0.000 0.210 16 L C 2.841 179.648 176.870 -0.105 0.000 1.092 16 L CA 1.209 55.868 54.840 -0.302 0.000 0.759 16 L CB -0.733 41.009 42.059 -0.528 0.000 0.903 16 L HN 0.363 nan 8.230 nan 0.000 0.435 17 G N -1.235 107.523 108.800 -0.070 0.000 2.712 17 G HA2 -0.109 3.839 3.960 -0.019 0.000 0.212 17 G HA3 -0.109 3.839 3.960 -0.019 0.000 0.212 17 G C 1.422 176.310 174.900 -0.021 0.000 1.142 17 G CA -0.042 45.041 45.100 -0.028 0.000 0.789 17 G HN 0.402 nan 8.290 nan 0.000 0.535 18 Q N -0.662 119.138 119.800 0.001 0.000 2.396 18 Q HA 0.120 4.448 4.340 -0.019 0.000 0.209 18 Q C -0.335 175.497 176.000 -0.280 0.000 0.906 18 Q CA 0.208 55.947 55.803 -0.106 0.000 0.927 18 Q CB 0.579 29.247 28.738 -0.116 0.000 1.069 18 Q HN 0.554 nan 8.270 nan 0.000 0.523 19 H N -0.127 118.907 119.070 -0.060 0.000 2.529 19 H HA 0.135 4.679 4.556 -0.020 0.000 0.348 19 H C -1.752 173.555 175.328 -0.034 0.000 1.079 19 H CA -2.134 53.887 56.048 -0.046 0.000 1.198 19 H CB 1.260 30.988 29.762 -0.057 0.000 1.521 19 H HN -0.136 nan 8.280 nan 0.000 0.514 20 P HA -0.098 nan 4.420 nan 0.000 0.220 20 P C -0.334 176.998 177.300 0.055 0.000 1.148 20 P CA 0.795 63.924 63.100 0.048 0.000 0.803 20 P CB 0.970 32.690 31.700 0.033 0.000 0.782 21 L N -0.112 121.150 121.223 0.065 0.000 2.491 21 L HA 0.370 4.699 4.340 -0.019 0.000 0.267 21 L C -1.267 175.620 176.870 0.028 0.000 0.971 21 L CA -0.784 54.080 54.840 0.040 0.000 0.857 21 L CB 2.304 44.374 42.059 0.019 0.000 1.226 21 L HN -0.369 nan 8.230 nan 0.000 0.408 22 V N 5.164 125.099 119.914 0.036 0.000 2.531 22 V HA 0.501 4.609 4.120 -0.019 0.000 0.301 22 V C -0.724 175.413 176.094 0.072 0.000 1.034 22 V CA -0.656 61.639 62.300 -0.008 0.000 0.865 22 V CB 1.933 33.687 31.823 -0.116 0.000 0.995 22 V HN 0.579 nan 8.190 nan 0.000 0.424 23 L N 6.230 127.464 121.223 0.019 0.000 2.265 23 L HA 0.642 4.971 4.340 -0.019 0.000 0.289 23 L C -0.462 176.435 176.870 0.044 0.000 1.033 23 L CA 0.140 55.011 54.840 0.051 0.000 0.814 23 L CB 1.432 43.491 42.059 0.000 0.000 1.203 23 L HN 0.489 nan 8.230 nan 0.000 0.423 24 V N 4.207 124.206 119.914 0.142 0.000 2.370 24 V HA 0.324 4.432 4.120 -0.019 0.000 0.283 24 V C -0.545 175.607 176.094 0.097 0.000 1.023 24 V CA -0.681 61.666 62.300 0.077 0.000 0.857 24 V CB 1.515 33.421 31.823 0.138 0.000 0.985 24 V HN 0.733 nan 8.190 nan 0.000 0.443 25 D N 4.142 124.549 120.400 0.013 0.000 2.317 25 D HA 0.344 4.972 4.640 -0.019 0.000 0.234 25 D C -0.732 175.653 176.300 0.142 0.000 1.112 25 D CA -0.205 53.855 54.000 0.101 0.000 0.840 25 D CB 0.583 41.381 40.800 -0.004 0.000 1.078 25 D HN 0.296 nan 8.370 nan 0.000 0.486 26 F N 5.402 125.465 119.950 0.189 0.000 2.413 26 F HA 0.368 4.882 4.527 -0.021 0.000 0.359 26 F C 0.162 176.073 175.800 0.185 0.000 1.122 26 F CA -0.488 57.608 58.000 0.159 0.000 1.160 26 F CB 0.482 39.532 39.000 0.083 0.000 1.146 26 F HN 0.335 nan 8.300 nan 0.000 0.514 27 W N 2.624 123.937 121.300 0.022 0.000 3.038 27 W HA 0.897 5.545 4.660 -0.020 0.000 0.347 27 W C -1.990 174.420 176.519 -0.182 0.000 1.219 27 W CA -2.040 55.251 57.345 -0.090 0.000 1.142 27 W CB 1.314 30.711 29.460 -0.104 0.000 1.484 27 W HN 0.581 nan 8.180 nan 0.000 0.586 28 A N 1.099 123.636 122.820 -0.471 0.000 2.520 28 A HA 0.421 4.730 4.320 -0.019 0.000 0.298 28 A C 0.592 177.848 177.584 -0.546 0.000 1.051 28 A CA -0.319 51.176 52.037 -0.904 0.000 0.690 28 A CB 1.534 19.695 19.000 -1.399 0.000 1.281 28 A HN 0.649 nan 8.150 nan 0.000 0.402 29 E N 1.755 121.707 120.200 -0.413 0.000 2.268 29 E HA -0.160 4.179 4.350 -0.019 0.000 0.195 29 E C 0.886 177.502 176.600 0.026 0.000 0.995 29 E CA 1.241 57.660 56.400 0.031 0.000 0.836 29 E CB -0.231 29.529 29.700 0.101 0.000 0.763 29 E HN 0.934 nan 8.360 nan 0.000 0.491 30 W N 0.580 121.910 121.300 0.051 0.000 3.405 30 W HA 0.411 5.060 4.660 -0.018 0.000 0.300 30 W C -0.160 176.395 176.519 0.059 0.000 1.286 30 W CA -0.961 56.411 57.345 0.045 0.000 1.762 30 W CB -0.676 28.792 29.460 0.014 0.000 1.087 30 W HN -0.078 nan 8.180 nan 0.000 0.703 31 C N 2.566 121.750 119.300 -0.194 0.000 2.264 31 C HA 0.658 5.106 4.460 -0.019 0.000 0.322 31 C C 1.921 176.910 174.990 -0.002 0.000 1.210 31 C CA 0.285 59.221 59.018 -0.136 0.000 1.539 31 C CB 0.146 27.609 27.740 -0.461 0.000 2.167 31 C HN 0.437 nan 8.230 nan 0.000 0.463 32 A N 6.962 129.823 122.820 0.068 0.000 1.892 32 A HA -0.054 4.254 4.320 -0.019 0.000 0.218 32 A C -0.305 177.302 177.584 0.039 0.000 1.188 32 A CA 1.997 54.069 52.037 0.058 0.000 0.631 32 A CB -1.654 17.387 19.000 0.069 0.000 0.822 32 A HN 0.718 nan 8.150 nan 0.000 0.447 33 P HA -0.132 nan 4.420 nan 0.000 0.217 33 P C 1.457 178.776 177.300 0.031 0.000 1.148 33 P CA 1.306 64.429 63.100 0.039 0.000 0.828 33 P CB -0.276 31.453 31.700 0.048 0.000 0.783 34 C N -1.348 117.966 119.300 0.023 0.000 2.446 34 C HA -0.022 4.426 4.460 -0.019 0.000 0.277 34 C C 1.767 176.748 174.990 -0.015 0.000 1.275 34 C CA 0.134 59.171 59.018 0.032 0.000 1.727 34 C CB -1.304 26.495 27.740 0.099 0.000 2.010 34 C HN 0.238 nan 8.230 nan 0.000 0.486 38 A N 3.521 126.248 122.820 -0.155 0.000 1.869 38 A HA -0.074 4.234 4.320 -0.019 0.000 0.218 38 A C 0.278 177.755 177.584 -0.177 0.000 1.203 38 A CA 2.856 54.761 52.037 -0.220 0.000 0.638 38 A CB -2.171 16.680 19.000 -0.248 0.000 0.831 38 A HN 0.545 nan 8.150 nan 0.000 0.450 39 P HA -0.097 nan 4.420 nan 0.000 0.220 39 P C 1.223 178.467 177.300 -0.093 0.000 1.148 39 P CA 0.990 64.031 63.100 -0.099 0.000 0.803 39 P CB -0.148 31.510 31.700 -0.070 0.000 0.782 40 I N -0.061 120.451 120.570 -0.097 0.000 2.252 40 I HA -0.179 3.980 4.170 -0.019 0.000 0.245 40 I C 2.652 178.680 176.117 -0.149 0.000 1.102 40 I CA 1.286 62.532 61.300 -0.091 0.000 1.385 40 I CB -1.270 36.691 38.000 -0.065 0.000 1.064 40 I HN -0.173 nan 8.210 nan 0.000 0.414 41 L N -0.254 120.837 121.223 -0.219 0.000 2.191 41 L HA -0.201 4.127 4.340 -0.019 0.000 0.212 41 L C 2.381 179.162 176.870 -0.149 0.000 1.103 41 L CA 1.215 55.911 54.840 -0.240 0.000 0.769 41 L CB -0.650 41.246 42.059 -0.272 0.000 0.908 41 L HN 0.328 nan 8.230 nan 0.000 0.438 42 E N 0.167 120.288 120.200 -0.132 0.000 2.072 42 E HA -0.215 4.124 4.350 -0.019 0.000 0.191 42 E C 2.043 178.602 176.600 -0.068 0.000 0.985 42 E CA 1.148 57.488 56.400 -0.099 0.000 0.801 42 E CB 0.003 29.644 29.700 -0.098 0.000 0.750 42 E HN 0.546 nan 8.360 nan 0.000 0.452 43 E N 0.474 120.636 120.200 -0.062 0.000 2.150 43 E HA -0.160 4.179 4.350 -0.019 0.000 0.193 43 E C 2.099 178.682 176.600 -0.029 0.000 0.985 43 E CA 0.545 56.918 56.400 -0.046 0.000 0.814 43 E CB 0.052 29.729 29.700 -0.038 0.000 0.752 43 E HN 0.226 nan 8.360 nan 0.000 0.466 44 I N 1.304 121.871 120.570 -0.006 0.000 2.226 44 I HA -0.222 3.937 4.170 -0.019 0.000 0.245 44 I C 2.544 178.732 176.117 0.119 0.000 1.100 44 I CA 1.037 62.395 61.300 0.096 0.000 1.374 44 I CB -1.297 36.741 38.000 0.063 0.000 1.057 44 I HN 0.025 nan 8.210 nan 0.000 0.413 45 A N 0.882 123.719 122.820 0.028 0.000 1.883 45 A HA -0.222 4.087 4.320 -0.019 0.000 0.217 45 A C 2.364 179.962 177.584 0.023 0.000 1.186 45 A CA 1.602 53.652 52.037 0.021 0.000 0.624 45 A CB -0.414 18.568 19.000 -0.030 0.000 0.822 45 A HN 0.227 nan 8.150 nan 0.000 0.444 46 K N -0.454 119.938 120.400 -0.014 0.000 1.985 46 K HA -0.182 4.127 4.320 -0.019 0.000 0.210 46 K C 2.041 178.605 176.600 -0.061 0.000 1.047 46 K CA 1.659 57.926 56.287 -0.033 0.000 0.932 46 K CB -0.682 31.790 32.500 -0.046 0.000 0.716 46 K HN 0.782 nan 8.250 nan 0.000 0.439 47 E N -0.155 119.972 120.200 -0.123 0.000 2.114 47 E HA -0.220 4.119 4.350 -0.019 0.000 0.199 47 E C 0.566 176.943 176.600 -0.372 0.000 1.008 47 E CA 1.468 57.689 56.400 -0.298 0.000 0.810 47 E CB -0.066 29.353 29.700 -0.468 0.000 0.739 47 E HN 0.356 nan 8.360 nan 0.000 0.456 48 Y N 1.378 121.676 120.300 -0.003 0.000 2.708 48 Y HA 0.180 4.718 4.550 -0.020 0.000 0.287 48 Y C -0.290 175.612 175.900 0.003 0.000 1.145 48 Y CA -0.348 57.754 58.100 0.004 0.000 1.249 48 Y CB -0.077 38.389 38.460 0.011 0.000 1.152 48 Y HN 0.094 nan 8.280 nan 0.000 0.532 49 E N -0.373 119.881 120.200 0.089 0.000 2.452 49 E HA 0.280 4.618 4.350 -0.019 0.000 0.261 49 E C 1.307 177.946 176.600 0.066 0.000 0.987 49 E CA 0.747 57.184 56.400 0.061 0.000 0.926 49 E CB 0.574 30.288 29.700 0.022 0.000 0.934 49 E HN 0.441 nan 8.360 nan 0.000 0.452 50 G N 3.600 112.438 108.800 0.064 0.000 2.253 50 G HA2 -0.353 3.596 3.960 -0.019 0.000 0.251 50 G HA3 -0.353 3.596 3.960 -0.019 0.000 0.251 50 G C 0.812 175.754 174.900 0.071 0.000 0.998 50 G CA 0.570 45.705 45.100 0.059 0.000 0.621 50 G HN 0.565 nan 8.290 nan 0.000 0.524 51 K N -1.250 119.206 120.400 0.094 0.000 2.435 51 K HA 0.559 4.867 4.320 -0.019 0.000 0.199 51 K C 0.083 176.730 176.600 0.077 0.000 1.153 51 K CA 0.217 56.559 56.287 0.093 0.000 0.974 51 K CB 1.166 33.742 32.500 0.127 0.000 0.997 51 K HN 0.366 nan 8.250 nan 0.000 0.547 52 L N 1.130 122.404 121.223 0.086 0.000 2.455 52 L HA 0.475 4.803 4.340 -0.019 0.000 0.264 52 L C -1.976 174.910 176.870 0.027 0.000 0.968 52 L CA -1.002 53.863 54.840 0.042 0.000 0.827 52 L CB 1.926 43.990 42.059 0.008 0.000 1.317 52 L HN -0.101 nan 8.230 nan 0.000 0.407 53 L N 5.400 126.608 121.223 -0.025 0.000 2.296 53 L HA 0.694 5.023 4.340 -0.019 0.000 0.286 53 L C -1.161 175.643 176.870 -0.110 0.000 1.023 53 L CA -0.252 54.524 54.840 -0.106 0.000 0.812 53 L CB 1.716 43.590 42.059 -0.308 0.000 1.223 53 L HN 0.439 nan 8.230 nan 0.000 0.421 54 V N 5.403 125.260 119.914 -0.096 0.000 2.370 54 V HA 0.832 4.940 4.120 -0.019 0.000 0.279 54 V C 0.320 176.342 176.094 -0.120 0.000 1.029 54 V CA -0.137 62.106 62.300 -0.095 0.000 0.870 54 V CB 0.880 32.652 31.823 -0.085 0.000 0.984 54 V HN 0.966 nan 8.190 nan 0.000 0.451 55 A N 5.524 128.273 122.820 -0.119 0.000 2.380 55 A HA 0.877 5.186 4.320 -0.019 0.000 0.315 55 A C -0.602 176.930 177.584 -0.086 0.000 1.101 55 A CA -0.898 51.068 52.037 -0.118 0.000 0.771 55 A CB 1.520 20.424 19.000 -0.160 0.000 1.287 55 A HN 0.765 nan 8.150 nan 0.000 0.436 56 K N 1.596 121.968 120.400 -0.047 0.000 2.376 56 K HA 0.495 4.803 4.320 -0.019 0.000 0.257 56 K C -1.574 175.115 176.600 0.148 0.000 0.939 56 K CA -0.605 55.706 56.287 0.041 0.000 0.809 56 K CB 2.180 34.658 32.500 -0.036 0.000 1.121 56 K HN 0.433 nan 8.250 nan 0.000 0.425 57 L N 3.704 124.982 121.223 0.091 0.000 2.295 57 L HA 0.272 4.600 4.340 -0.019 0.000 0.281 57 L C -0.789 176.001 176.870 -0.133 0.000 1.018 57 L CA -0.189 54.601 54.840 -0.085 0.000 0.841 57 L CB 1.144 42.914 42.059 -0.482 0.000 1.218 57 L HN 0.724 nan 8.230 nan 0.000 0.424 58 D N 4.020 124.279 120.400 -0.235 0.000 2.344 58 D HA 0.012 4.640 4.640 -0.019 0.000 0.253 58 D C 1.443 177.530 176.300 -0.355 0.000 1.255 58 D CA -0.141 53.452 54.000 -0.678 0.000 0.894 58 D CB 1.378 41.824 40.800 -0.590 0.000 1.067 58 D HN 0.523 nan 8.370 nan 0.000 0.492 59 V N 1.798 121.536 119.914 -0.294 0.000 2.594 59 V HA -0.177 3.932 4.120 -0.019 0.000 0.253 59 V C 1.347 177.413 176.094 -0.045 0.000 1.069 59 V CA 1.349 63.607 62.300 -0.070 0.000 1.082 59 V CB -0.217 31.624 31.823 0.030 0.000 0.680 59 V HN 0.335 nan 8.190 nan 0.000 0.469 60 D N 1.245 121.590 120.400 -0.093 0.000 2.183 60 D HA -0.130 4.499 4.640 -0.019 0.000 0.203 60 D C 2.229 178.508 176.300 -0.036 0.000 0.969 60 D CA 1.830 55.827 54.000 -0.006 0.000 0.842 60 D CB -0.023 40.797 40.800 0.033 0.000 0.957 60 D HN 0.933 nan 8.370 nan 0.000 0.484 61 E N -0.220 119.930 120.200 -0.084 0.000 2.400 61 E HA 0.012 4.351 4.350 -0.019 0.000 0.195 61 E C 0.269 176.845 176.600 -0.040 0.000 1.012 61 E CA 0.255 56.621 56.400 -0.056 0.000 0.875 61 E CB 0.150 29.811 29.700 -0.065 0.000 0.859 61 E HN -0.015 nan 8.360 nan 0.000 0.498 62 N N 1.963 120.635 118.700 -0.047 0.000 2.723 62 N HA 0.119 4.847 4.740 -0.019 0.000 0.290 62 N C -2.111 173.392 175.510 -0.011 0.000 1.882 62 N CA -1.030 52.000 53.050 -0.033 0.000 0.851 62 N CB 1.510 39.966 38.487 -0.051 0.000 1.234 62 N HN 0.158 nan 8.380 nan 0.000 0.491 63 P HA -0.135 nan 4.420 nan 0.000 0.218 63 P C 0.992 178.298 177.300 0.009 0.000 1.149 63 P CA 1.114 64.222 63.100 0.014 0.000 0.817 63 P CB 0.586 32.291 31.700 0.009 0.000 0.785 64 K N -0.714 119.683 120.400 -0.005 0.000 2.217 64 K HA -0.010 4.299 4.320 -0.019 0.000 0.202 64 K C 2.116 178.702 176.600 -0.024 0.000 1.051 64 K CA 1.370 57.648 56.287 -0.015 0.000 0.952 64 K CB -0.528 31.961 32.500 -0.018 0.000 0.736 64 K HN 0.142 nan 8.250 nan 0.000 0.453 65 T N 1.403 115.937 114.554 -0.033 0.000 2.857 65 T HA -0.006 4.332 4.350 -0.019 0.000 0.266 65 T C 1.116 175.890 174.700 0.124 0.000 1.048 65 T CA 0.808 62.869 62.100 -0.064 0.000 1.139 65 T CB -0.077 68.648 68.868 -0.238 0.000 0.874 65 T HN 0.282 nan 8.240 nan 0.000 0.455 69 Y N 1.860 122.137 120.300 -0.040 0.000 2.457 69 Y HA 0.413 4.952 4.550 -0.019 0.000 0.263 69 Y C 0.151 175.982 175.900 -0.115 0.000 1.164 69 Y CA 0.342 58.404 58.100 -0.062 0.000 1.274 69 Y CB 0.585 38.988 38.460 -0.096 0.000 1.097 69 Y HN 0.038 nan 8.280 nan 0.000 0.523 70 R N -0.313 120.183 120.500 -0.008 0.000 3.336 70 R HA -0.148 4.180 4.340 -0.019 0.000 0.260 70 R C -0.518 175.748 176.300 -0.057 0.000 1.032 70 R CA 0.245 56.328 56.100 -0.028 0.000 0.693 70 R CB -2.376 27.910 30.300 -0.022 0.000 1.134 70 R HN 0.053 nan 8.270 nan 0.000 0.433 74 I N -0.179 120.434 120.570 0.071 0.000 2.693 74 I HA 0.822 4.980 4.170 -0.019 0.000 0.303 74 I C -2.592 173.552 176.117 0.045 0.000 1.025 74 I CA -2.739 58.593 61.300 0.054 0.000 1.086 74 I CB 1.935 39.934 38.000 -0.002 0.000 1.268 74 I HN 0.447 nan 8.210 nan 0.000 0.440 75 P HA 0.285 nan 4.420 nan 0.000 0.277 75 P C -0.769 176.610 177.300 0.130 0.000 1.240 75 P CA -0.039 63.130 63.100 0.115 0.000 0.798 75 P CB 1.369 33.143 31.700 0.123 0.000 0.979 76 T N 0.934 115.596 114.554 0.181 0.000 2.921 76 T HA 0.356 4.695 4.350 -0.019 0.000 0.297 76 T C -0.666 174.201 174.700 0.278 0.000 1.013 76 T CA -0.377 61.815 62.100 0.154 0.000 0.990 76 T CB 1.221 70.103 68.868 0.024 0.000 1.023 76 T HN 0.107 nan 8.240 nan 0.000 0.447 77 V N 4.859 124.917 119.914 0.240 0.000 2.448 77 V HA 0.592 4.701 4.120 -0.019 0.000 0.295 77 V C -0.470 175.740 176.094 0.193 0.000 1.025 77 V CA -0.749 61.716 62.300 0.275 0.000 0.859 77 V CB 1.581 33.589 31.823 0.308 0.000 0.988 77 V HN 0.774 nan 8.190 nan 0.000 0.431 78 I N 5.347 126.049 120.570 0.221 0.000 2.436 78 I HA 0.423 4.582 4.170 -0.019 0.000 0.289 78 I C -0.835 175.250 176.117 -0.054 0.000 1.010 78 I CA -0.773 60.528 61.300 0.002 0.000 1.098 78 I CB 1.989 39.925 38.000 -0.106 0.000 1.266 78 I HN 0.406 nan 8.210 nan 0.000 0.434 79 L N 7.159 128.267 121.223 -0.192 0.000 2.289 79 L HA 0.556 4.884 4.340 -0.019 0.000 0.285 79 L C -1.381 175.279 176.870 -0.350 0.000 1.049 79 L CA 0.325 55.080 54.840 -0.141 0.000 0.804 79 L CB 0.601 42.593 42.059 -0.113 0.000 1.195 79 L HN 0.267 nan 8.230 nan 0.000 0.428 80 F N 4.369 124.257 119.950 -0.103 0.000 2.482 80 F HA 0.529 5.048 4.527 -0.013 0.000 0.331 80 F C 0.044 175.778 175.800 -0.111 0.000 1.115 80 F CA -0.606 57.333 58.000 -0.101 0.000 0.955 80 F CB 1.646 40.590 39.000 -0.094 0.000 1.136 80 F HN 0.358 nan 8.300 nan 0.000 0.452 81 K N 2.869 123.294 120.400 0.041 0.000 2.413 81 K HA 0.252 4.561 4.320 -0.019 0.000 0.257 81 K C -0.853 175.777 176.600 0.050 0.000 0.946 81 K CA -0.460 55.831 56.287 0.006 0.000 0.823 81 K CB 0.876 33.327 32.500 -0.081 0.000 1.109 81 K HN 0.689 nan 8.250 nan 0.000 0.427 82 D N 3.491 123.922 120.400 0.051 0.000 2.751 82 D HA -0.198 4.430 4.640 -0.019 0.000 0.233 82 D C 0.664 177.002 176.300 0.063 0.000 1.149 82 D CA 1.708 55.736 54.000 0.047 0.000 0.682 82 D CB -1.192 39.632 40.800 0.039 0.000 1.068 82 D HN 1.100 nan 8.370 nan 0.000 0.429 83 G N -0.215 108.633 108.800 0.081 0.000 2.179 83 G HA2 -0.372 3.577 3.960 -0.019 0.000 0.260 83 G HA3 -0.372 3.577 3.960 -0.019 0.000 0.260 83 G C 0.168 175.210 174.900 0.237 0.000 0.977 83 G CA 0.850 46.002 45.100 0.087 0.000 0.641 83 G HN 0.667 nan 8.290 nan 0.000 0.533 84 Q N 1.146 121.094 119.800 0.246 0.000 2.309 84 Q HA 0.593 4.921 4.340 -0.019 0.000 0.264 84 Q C -2.564 173.527 176.000 0.152 0.000 1.008 84 Q CA -2.514 53.443 55.803 0.256 0.000 0.853 84 Q CB 2.624 31.437 28.738 0.125 0.000 1.314 84 Q HN 0.210 nan 8.270 nan 0.000 0.448 85 P HA -0.044 nan 4.420 nan 0.000 0.271 85 P C 0.038 177.175 177.300 -0.271 0.000 1.220 85 P CA 0.150 62.958 63.100 -0.486 0.000 0.768 85 P CB 1.120 32.559 31.700 -0.436 0.000 0.848 86 V N -0.610 119.096 119.914 -0.346 0.000 3.480 86 V HA 0.385 4.494 4.120 -0.019 0.000 0.263 86 V C 0.232 176.214 176.094 -0.187 0.000 1.442 86 V CA 0.379 62.514 62.300 -0.275 0.000 1.053 86 V CB 0.182 31.694 31.823 -0.519 0.000 0.846 86 V HN 0.313 nan 8.190 nan 0.000 0.440 87 E N 0.151 120.225 120.200 -0.209 0.000 2.390 87 E HA 0.736 5.074 4.350 -0.019 0.000 0.277 87 E C -1.703 174.829 176.600 -0.113 0.000 0.939 87 E CA -0.389 55.955 56.400 -0.094 0.000 0.769 87 E CB 3.248 32.938 29.700 -0.015 0.000 1.251 87 E HN 0.070 nan 8.360 nan 0.000 0.450 88 V N 1.955 121.830 119.914 -0.065 0.000 2.760 88 V HA 0.467 4.575 4.120 -0.019 0.000 0.309 88 V C -1.041 175.038 176.094 -0.025 0.000 1.077 88 V CA -0.751 61.519 62.300 -0.050 0.000 0.910 88 V CB 1.855 33.641 31.823 -0.061 0.000 1.008 88 V HN 0.440 nan 8.190 nan 0.000 0.424 89 L N 4.876 126.105 121.223 0.009 0.000 2.372 89 L HA 0.616 4.945 4.340 -0.019 0.000 0.274 89 L C -0.404 176.482 176.870 0.028 0.000 0.988 89 L CA -0.267 54.563 54.840 -0.017 0.000 0.833 89 L CB 1.978 43.990 42.059 -0.078 0.000 1.236 89 L HN 0.398 nan 8.230 nan 0.000 0.410 90 V N 2.927 122.842 119.914 0.002 0.000 2.407 90 V HA 0.901 5.010 4.120 -0.019 0.000 0.278 90 V C 0.659 176.769 176.094 0.028 0.000 1.037 90 V CA -0.002 62.312 62.300 0.022 0.000 0.900 90 V CB 0.865 32.691 31.823 0.006 0.000 0.983 90 V HN 0.960 nan 8.190 nan 0.000 0.459 91 G N 4.012 112.848 108.800 0.059 0.000 2.699 91 G HA2 0.272 4.220 3.960 -0.019 0.000 0.686 91 G HA3 0.272 4.220 3.960 -0.019 0.000 0.686 91 G C -0.166 174.787 174.900 0.089 0.000 1.301 91 G CA -0.462 44.674 45.100 0.061 0.000 0.816 91 G HN 1.570 nan 8.290 nan 0.000 0.595 92 A N 0.844 123.716 122.820 0.087 0.000 2.492 92 A HA 0.628 4.937 4.320 -0.019 0.000 0.254 92 A C 0.620 178.259 177.584 0.092 0.000 1.091 92 A CA 0.949 53.054 52.037 0.113 0.000 0.768 92 A CB 0.295 19.343 19.000 0.080 0.000 1.028 92 A HN 0.869 nan 8.150 nan 0.000 0.498 93 Q N 1.753 121.638 119.800 0.142 0.000 2.501 93 Q HA 0.445 4.773 4.340 -0.019 0.000 0.288 93 Q C -2.734 173.343 176.000 0.130 0.000 1.051 93 Q CA -1.956 53.873 55.803 0.044 0.000 0.788 93 Q CB 1.719 30.359 28.738 -0.164 0.000 1.469 93 Q HN 0.499 nan 8.270 nan 0.000 0.416 94 P HA -0.030 nan 4.420 nan 0.000 0.269 94 P C 0.032 177.430 177.300 0.164 0.000 1.209 94 P CA 0.049 63.203 63.100 0.089 0.000 0.776 94 P CB 0.685 32.407 31.700 0.037 0.000 0.876 95 K N 2.939 123.458 120.400 0.199 0.000 2.160 95 K HA -0.235 4.074 4.320 -0.019 0.000 0.206 95 K C 1.826 178.561 176.600 0.225 0.000 1.047 95 K CA 1.548 58.000 56.287 0.275 0.000 0.930 95 K CB -0.025 32.564 32.500 0.148 0.000 0.720 95 K HN 0.367 nan 8.250 nan 0.000 0.450 96 R N -0.027 120.543 120.500 0.116 0.000 2.152 96 R HA -0.085 4.244 4.340 -0.019 0.000 0.232 96 R C 1.580 177.904 176.300 0.040 0.000 1.117 96 R CA 1.669 57.815 56.100 0.078 0.000 0.981 96 R CB -0.504 29.821 30.300 0.041 0.000 0.870 96 R HN 0.142 nan 8.270 nan 0.000 0.451 97 N N 0.424 119.103 118.700 -0.035 0.000 2.188 97 N HA -0.126 4.603 4.740 -0.019 0.000 0.184 97 N C 1.382 176.790 175.510 -0.170 0.000 1.018 97 N CA 1.319 54.274 53.050 -0.157 0.000 0.858 97 N CB -0.375 37.929 38.487 -0.306 0.000 0.989 97 N HN 0.329 nan 8.380 nan 0.000 0.426 98 Y N 1.664 121.982 120.300 0.030 0.000 2.163 98 Y HA -0.044 4.501 4.550 -0.009 0.000 0.288 98 Y C 2.473 178.390 175.900 0.028 0.000 1.136 98 Y CA 0.961 59.076 58.100 0.026 0.000 1.147 98 Y CB -0.504 37.978 38.460 0.036 0.000 0.987 98 Y HN 0.104 nan 8.280 nan 0.000 0.509 99 Q N -0.085 119.858 119.800 0.238 0.000 2.077 99 Q HA -0.248 4.080 4.340 -0.019 0.000 0.206 99 Q C 2.583 178.650 176.000 0.111 0.000 0.989 99 Q CA 1.627 57.564 55.803 0.224 0.000 0.853 99 Q CB -0.490 28.395 28.738 0.245 0.000 0.907 99 Q HN 0.540 nan 8.270 nan 0.000 0.418 100 A N 1.444 124.305 122.820 0.068 0.000 1.902 100 A HA -0.214 4.095 4.320 -0.019 0.000 0.217 100 A C 1.912 179.499 177.584 0.004 0.000 1.181 100 A CA 1.584 53.636 52.037 0.025 0.000 0.623 100 A CB -0.289 18.711 19.000 0.001 0.000 0.818 100 A HN 0.187 nan 8.150 nan 0.000 0.443 101 K N -0.767 119.640 120.400 0.013 0.000 2.228 101 K HA 0.134 4.443 4.320 -0.019 0.000 0.202 101 K C 1.691 178.335 176.600 0.073 0.000 1.051 101 K CA 0.855 57.165 56.287 0.038 0.000 0.960 101 K CB -0.174 32.348 32.500 0.037 0.000 0.743 101 K HN 0.536 nan 8.250 nan 0.000 0.458 102 I N 1.104 121.670 120.570 -0.006 0.000 2.233 102 I HA -0.206 3.952 4.170 -0.019 0.000 0.243 102 I C 1.808 177.858 176.117 -0.110 0.000 1.093 102 I CA 1.291 62.520 61.300 -0.117 0.000 1.380 102 I CB -0.101 37.648 38.000 -0.419 0.000 1.067 102 I HN 0.144 nan 8.210 nan 0.000 0.413 103 E N 0.671 120.818 120.200 -0.089 0.000 2.338 103 E HA -0.225 4.113 4.350 -0.019 0.000 0.197 103 E C 1.934 178.504 176.600 -0.049 0.000 1.007 103 E CA 0.559 56.944 56.400 -0.025 0.000 0.849 103 E CB 0.020 29.753 29.700 0.055 0.000 0.774 103 E HN 0.313 nan 8.360 nan 0.000 0.506 104 K N 0.156 120.498 120.400 -0.096 0.000 2.211 104 K HA -0.107 4.201 4.320 -0.019 0.000 0.203 104 K C 1.190 177.534 176.600 -0.427 0.000 1.050 104 K CA 0.928 57.067 56.287 -0.246 0.000 0.945 104 K CB 0.226 32.550 32.500 -0.292 0.000 0.732 104 K HN 0.218 nan 8.250 nan 0.000 0.451 105 H N -0.726 118.324 119.070 -0.035 0.000 2.672 105 H HA 0.176 4.725 4.556 -0.012 0.000 0.277 105 H C -0.269 175.045 175.328 -0.023 0.000 1.074 105 H CA -0.142 55.890 56.048 -0.027 0.000 1.173 105 H CB 0.517 30.260 29.762 -0.032 0.000 1.558 105 H HN 0.060 nan 8.280 nan 0.000 0.539 106 L N 2.492 123.737 121.223 0.037 0.000 2.312 106 L HA 0.267 4.595 4.340 -0.019 0.000 0.281 106 L C -1.339 175.547 176.870 0.028 0.000 1.070 106 L CA -1.764 53.096 54.840 0.035 0.000 0.805 106 L CB 0.873 42.950 42.059 0.031 0.000 1.174 106 L HN -0.031 nan 8.230 nan 0.000 0.434 107 P HA 0.000 nan 4.420 nan 0.000 0.216 107 P CA 0.000 63.115 63.100 0.026 0.000 0.800 107 P CB 0.000 31.717 31.700 0.029 0.000 0.726