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 3ah6_1_D DATA FIRST_RESID 9 DATA SEQUENCE TAVVVVLCTA PDEATAQDLA AKVLAEKLAA CATLIPGATS LYYWEGKLEQ DATA SEQUENCE EYEVQMILKT TVSHQQALLE CLKSHHPYQT PELLVLPVTH GDTDYLSWLN DATA SEQUENCE ASLR 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.708 174.700 0.014 0.000 1.109 9 T CA 0.000 62.105 62.100 0.008 0.000 1.349 9 T CB 0.000 68.870 68.868 0.003 0.000 0.612 10 A N 1.481 124.314 122.820 0.021 0.000 2.362 10 A HA 0.735 5.055 4.320 -0.000 0.000 0.276 10 A C 0.330 177.932 177.584 0.030 0.000 1.153 10 A CA -0.353 51.700 52.037 0.027 0.000 0.813 10 A CB 0.451 19.467 19.000 0.027 0.000 1.081 10 A HN 0.539 nan 8.150 nan 0.000 0.507 11 V N 3.235 123.169 119.914 0.034 0.000 2.716 11 V HA 0.585 4.705 4.120 -0.000 0.000 0.304 11 V C 0.311 176.433 176.094 0.046 0.000 1.053 11 V CA -0.081 62.242 62.300 0.038 0.000 0.984 11 V CB 1.354 33.206 31.823 0.048 0.000 1.021 11 V HN 1.089 nan 8.190 nan 0.000 0.467 12 V N 1.851 121.793 119.914 0.047 0.000 3.049 12 V HA 0.781 4.900 4.120 -0.000 0.000 0.309 12 V C -0.906 175.220 176.094 0.052 0.000 1.148 12 V CA -0.743 61.586 62.300 0.048 0.000 0.990 12 V CB 1.939 33.787 31.823 0.041 0.000 1.039 12 V HN 0.464 nan 8.190 nan 0.000 0.430 13 V N 2.846 122.791 119.914 0.052 0.000 2.483 13 V HA 0.659 4.779 4.120 -0.000 0.000 0.295 13 V C -0.192 175.929 176.094 0.044 0.000 1.035 13 V CA -0.410 61.922 62.300 0.053 0.000 0.896 13 V CB 1.798 33.654 31.823 0.054 0.000 0.986 13 V HN 0.821 nan 8.190 nan 0.000 0.447 14 V N 6.198 126.138 119.914 0.043 0.000 2.555 14 V HA 0.519 4.639 4.120 -0.000 0.000 0.302 14 V C -0.313 175.804 176.094 0.038 0.000 1.038 14 V CA -0.574 61.748 62.300 0.037 0.000 0.887 14 V CB 1.827 33.671 31.823 0.035 0.000 0.991 14 V HN 0.603 nan 8.190 nan 0.000 0.434 15 L N 4.307 125.550 121.223 0.034 0.000 2.322 15 L HA 0.758 5.098 4.340 -0.000 0.000 0.281 15 L C -0.517 176.373 176.870 0.033 0.000 1.014 15 L CA -0.268 54.593 54.840 0.035 0.000 0.815 15 L CB 1.729 43.809 42.059 0.035 0.000 1.247 15 L HN 0.767 nan 8.230 nan 0.000 0.421 16 C N 1.999 121.323 119.300 0.039 0.000 3.082 16 C HA 0.768 5.227 4.460 -0.000 0.000 0.324 16 C C -0.135 174.890 174.990 0.060 0.000 1.210 16 C CA -0.216 58.827 59.018 0.043 0.000 1.366 16 C CB 1.880 29.652 27.740 0.054 0.000 1.756 16 C HN 0.938 nan 8.230 nan 0.000 0.485 17 T N 2.057 116.657 114.554 0.075 0.000 2.885 17 T HA 0.871 5.221 4.350 -0.000 0.000 0.285 17 T C -0.388 174.359 174.700 0.078 0.000 1.019 17 T CA -0.196 61.957 62.100 0.088 0.000 1.010 17 T CB 1.746 70.689 68.868 0.124 0.000 1.022 17 T HN 1.722 nan 8.240 nan 0.000 0.466 18 A N 2.990 125.813 122.820 0.005 0.000 2.380 18 A HA 0.836 5.155 4.320 -0.000 0.000 0.315 18 A C -1.865 175.681 177.584 -0.062 0.000 1.101 18 A CA -2.215 49.727 52.037 -0.159 0.000 0.771 18 A CB 1.307 20.203 19.000 -0.173 0.000 1.287 18 A HN 0.631 nan 8.150 nan 0.000 0.436 19 P HA -0.053 nan 4.420 nan 0.000 0.218 19 P C -0.231 177.117 177.300 0.081 0.000 1.149 19 P CA 1.759 64.938 63.100 0.132 0.000 0.817 19 P CB -0.084 31.735 31.700 0.197 0.000 0.785 20 D N -3.060 117.343 120.400 0.004 0.000 2.677 20 D HA 0.137 4.776 4.640 -0.000 0.000 0.298 20 D C 0.717 177.001 176.300 -0.027 0.000 1.250 20 D CA -0.824 53.177 54.000 0.001 0.000 0.888 20 D CB 0.281 41.081 40.800 0.000 0.000 1.397 20 D HN -0.262 nan 8.370 nan 0.000 0.461 21 E N -0.589 119.597 120.200 -0.024 0.000 2.106 21 E HA -0.119 4.230 4.350 -0.000 0.000 0.192 21 E C 1.952 178.530 176.600 -0.037 0.000 0.984 21 E CA 1.272 57.655 56.400 -0.028 0.000 0.806 21 E CB -0.182 29.503 29.700 -0.025 0.000 0.750 21 E HN 0.480 nan 8.360 nan 0.000 0.458 22 A N 0.104 122.901 122.820 -0.038 0.000 1.877 22 A HA -0.171 4.148 4.320 -0.000 0.000 0.216 22 A C 2.356 179.905 177.584 -0.058 0.000 1.186 22 A CA 1.998 54.011 52.037 -0.041 0.000 0.620 22 A CB -0.892 18.088 19.000 -0.033 0.000 0.822 22 A HN 0.280 nan 8.150 nan 0.000 0.443 23 T N 0.322 114.829 114.554 -0.078 0.000 2.777 23 T HA 0.018 4.368 4.350 -0.000 0.000 0.266 23 T C 2.226 176.844 174.700 -0.136 0.000 1.040 23 T CA 1.479 63.504 62.100 -0.126 0.000 1.141 23 T CB -0.454 68.304 68.868 -0.185 0.000 0.868 23 T HN 0.589 nan 8.240 nan 0.000 0.444 24 A N 1.477 124.232 122.820 -0.108 0.000 1.877 24 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 24 A C 2.307 179.855 177.584 -0.061 0.000 1.186 24 A CA 1.659 53.646 52.037 -0.083 0.000 0.620 24 A CB -0.717 18.254 19.000 -0.049 0.000 0.822 24 A HN 0.527 nan 8.150 nan 0.000 0.443 25 Q N -0.614 119.156 119.800 -0.050 0.000 2.084 25 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 25 Q C 1.636 177.607 176.000 -0.049 0.000 0.978 25 Q CA 1.520 57.299 55.803 -0.040 0.000 0.844 25 Q CB -0.210 28.509 28.738 -0.032 0.000 0.898 25 Q HN 0.603 nan 8.270 nan 0.000 0.426 26 D N 0.589 120.953 120.400 -0.060 0.000 2.097 26 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 26 D C 1.926 178.175 176.300 -0.085 0.000 0.989 26 D CA 0.972 54.932 54.000 -0.066 0.000 0.827 26 D CB -0.231 40.532 40.800 -0.063 0.000 0.966 26 D HN 0.178 nan 8.370 nan 0.000 0.456 27 L N 0.567 121.735 121.223 -0.091 0.000 2.042 27 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 27 L C 2.504 179.332 176.870 -0.070 0.000 1.076 27 L CA 1.281 56.069 54.840 -0.087 0.000 0.749 27 L CB -0.422 41.586 42.059 -0.086 0.000 0.893 27 L HN -0.005 nan 8.230 nan 0.000 0.432 28 A N -0.107 122.682 122.820 -0.052 0.000 1.877 28 A HA -0.159 4.160 4.320 -0.000 0.000 0.216 28 A C 2.522 180.080 177.584 -0.044 0.000 1.186 28 A CA 1.671 53.687 52.037 -0.035 0.000 0.620 28 A CB -0.767 18.222 19.000 -0.018 0.000 0.822 28 A HN 0.401 nan 8.150 nan 0.000 0.443 29 A N -0.394 122.396 122.820 -0.050 0.000 1.978 29 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 29 A C 2.059 179.598 177.584 -0.075 0.000 1.170 29 A CA 2.400 54.407 52.037 -0.051 0.000 0.636 29 A CB -0.383 18.588 19.000 -0.047 0.000 0.810 29 A HN 0.445 nan 8.150 nan 0.000 0.448 30 K N 0.202 120.535 120.400 -0.112 0.000 2.002 30 K HA -0.112 4.207 4.320 -0.000 0.000 0.209 30 K C 1.867 178.389 176.600 -0.131 0.000 1.048 30 K CA 2.028 58.214 56.287 -0.170 0.000 0.930 30 K CB -0.807 31.505 32.500 -0.313 0.000 0.714 30 K HN 0.475 nan 8.250 nan 0.000 0.438 31 V N -0.777 119.078 119.914 -0.099 0.000 2.759 31 V HA -0.091 4.028 4.120 -0.000 0.000 0.256 31 V C 2.008 178.064 176.094 -0.062 0.000 1.080 31 V CA 1.475 63.737 62.300 -0.063 0.000 1.101 31 V CB -0.640 31.163 31.823 -0.034 0.000 0.698 31 V HN 0.197 nan 8.190 nan 0.000 0.477 32 L N 0.506 121.693 121.223 -0.061 0.000 2.131 32 L HA 0.142 4.482 4.340 -0.000 0.000 0.206 32 L C 2.976 179.807 176.870 -0.065 0.000 1.087 32 L CA 1.230 56.033 54.840 -0.062 0.000 0.767 32 L CB -0.785 41.251 42.059 -0.038 0.000 0.917 32 L HN 0.387 nan 8.230 nan 0.000 0.441 33 A N -0.314 122.470 122.820 -0.061 0.000 1.969 33 A HA -0.132 4.187 4.320 -0.000 0.000 0.218 33 A C 2.005 179.558 177.584 -0.052 0.000 1.169 33 A CA 1.154 53.159 52.037 -0.055 0.000 0.635 33 A CB -0.199 18.767 19.000 -0.056 0.000 0.810 33 A HN 0.308 nan 8.150 nan 0.000 0.445 34 E N -0.163 120.004 120.200 -0.055 0.000 2.502 34 E HA 0.012 4.362 4.350 -0.000 0.000 0.194 34 E C -0.355 176.218 176.600 -0.045 0.000 1.062 34 E CA 0.121 56.499 56.400 -0.037 0.000 0.867 34 E CB -0.138 29.548 29.700 -0.023 0.000 0.888 34 E HN 0.577 nan 8.360 nan 0.000 0.510 35 K N 0.325 120.678 120.400 -0.079 0.000 3.077 35 K HA -0.186 4.134 4.320 -0.000 0.000 0.264 35 K C 0.652 177.150 176.600 -0.171 0.000 1.008 35 K CA 0.157 56.364 56.287 -0.133 0.000 0.740 35 K CB -1.516 30.908 32.500 -0.126 0.000 1.273 35 K HN 0.192 nan 8.250 nan 0.000 0.477 36 L N -1.045 120.110 121.223 -0.113 0.000 2.616 36 L HA 0.253 4.593 4.340 -0.000 0.000 0.229 36 L C 0.686 177.491 176.870 -0.108 0.000 1.110 36 L CA 0.168 54.964 54.840 -0.074 0.000 0.884 36 L CB 0.582 42.649 42.059 0.014 0.000 1.115 36 L HN 0.348 nan 8.230 nan 0.000 0.481 37 A N -1.004 121.737 122.820 -0.131 0.000 2.549 37 A HA 0.737 5.056 4.320 -0.000 0.000 0.297 37 A C 0.162 177.653 177.584 -0.155 0.000 1.061 37 A CA 0.107 52.078 52.037 -0.111 0.000 0.690 37 A CB 1.445 20.418 19.000 -0.047 0.000 1.287 37 A HN 0.000 nan 8.150 nan 0.000 0.402 38 A N -0.203 122.514 122.820 -0.172 0.000 2.115 38 A HA 0.496 4.815 4.320 -0.000 0.000 0.211 38 A C 0.782 178.314 177.584 -0.087 0.000 1.169 38 A CA 1.015 52.894 52.037 -0.264 0.000 0.787 38 A CB -0.547 18.186 19.000 -0.446 0.000 0.858 38 A HN 2.083 nan 8.150 nan 0.000 0.474 39 C N -2.359 116.961 119.300 0.034 0.000 3.307 39 C HA 0.700 5.160 4.460 -0.000 0.000 0.333 39 C C -1.295 173.754 174.990 0.098 0.000 1.291 39 C CA 0.084 59.190 59.018 0.147 0.000 1.273 39 C CB 0.919 28.851 27.740 0.320 0.000 1.580 39 C HN 1.153 nan 8.230 nan 0.000 0.481 40 A N 2.757 125.631 122.820 0.090 0.000 2.459 40 A HA 0.791 5.110 4.320 -0.000 0.000 0.296 40 A C -0.583 177.034 177.584 0.055 0.000 1.039 40 A CA -0.173 51.900 52.037 0.060 0.000 0.698 40 A CB 1.572 20.592 19.000 0.033 0.000 1.261 40 A HN 0.943 nan 8.150 nan 0.000 0.405 41 T N 3.166 117.749 114.554 0.050 0.000 2.797 41 T HA 0.611 4.960 4.350 -0.000 0.000 0.279 41 T C -0.428 174.288 174.700 0.028 0.000 0.991 41 T CA -0.171 61.952 62.100 0.037 0.000 0.979 41 T CB 0.470 69.360 68.868 0.037 0.000 0.943 41 T HN 0.467 nan 8.240 nan 0.000 0.444 42 L N 4.182 125.417 121.223 0.020 0.000 2.341 42 L HA 0.633 4.973 4.340 -0.000 0.000 0.278 42 L C -0.540 176.339 176.870 0.015 0.000 1.005 42 L CA -0.895 53.953 54.840 0.015 0.000 0.818 42 L CB 1.636 43.699 42.059 0.006 0.000 1.259 42 L HN 0.538 nan 8.230 nan 0.000 0.418 43 I N 5.099 125.681 120.570 0.020 0.000 2.464 43 I HA 0.314 4.484 4.170 -0.000 0.000 0.277 43 I C -2.163 173.970 176.117 0.026 0.000 1.040 43 I CA -1.568 59.744 61.300 0.021 0.000 1.153 43 I CB 1.765 39.781 38.000 0.026 0.000 1.274 43 I HN 0.366 nan 8.210 nan 0.000 0.469 44 P HA 0.305 nan 4.420 nan 0.000 0.280 44 P C 0.505 177.821 177.300 0.027 0.000 1.272 44 P CA -0.100 63.012 63.100 0.020 0.000 0.819 44 P CB 1.433 33.134 31.700 0.002 0.000 1.122 45 G N -1.378 107.442 108.800 0.035 0.000 2.142 45 G HA2 0.062 4.022 3.960 -0.000 0.000 0.225 45 G HA3 0.062 4.022 3.960 -0.000 0.000 0.225 45 G C 0.106 175.066 174.900 0.099 0.000 1.015 45 G CA 0.051 45.178 45.100 0.045 0.000 0.716 45 G HN 0.838 nan 8.290 nan 0.000 0.508 46 A N -0.847 122.051 122.820 0.129 0.000 2.344 46 A HA 1.073 5.393 4.320 -0.000 0.000 0.307 46 A C 0.335 178.024 177.584 0.175 0.000 1.151 46 A CA 0.416 52.531 52.037 0.130 0.000 0.842 46 A CB 1.645 20.701 19.000 0.093 0.000 1.350 46 A HN 1.889 nan 8.150 nan 0.000 0.459 47 T N -2.073 112.540 114.554 0.098 0.000 2.903 47 T HA 0.744 5.094 4.350 -0.000 0.000 0.299 47 T C -0.653 174.066 174.700 0.032 0.000 1.093 47 T CA -0.512 61.602 62.100 0.023 0.000 1.002 47 T CB 1.504 70.306 68.868 -0.110 0.000 1.127 47 T HN 0.658 nan 8.240 nan 0.000 0.488 48 S N 1.395 117.116 115.700 0.036 0.000 2.532 48 S HA 0.681 5.151 4.470 -0.000 0.000 0.299 48 S C -1.022 173.610 174.600 0.053 0.000 1.105 48 S CA -0.730 57.529 58.200 0.098 0.000 1.018 48 S CB 0.824 64.140 63.200 0.194 0.000 1.021 48 S HN 0.635 nan 8.310 nan 0.000 0.483 49 L N 4.024 125.273 121.223 0.042 0.000 2.322 49 L HA 0.767 5.107 4.340 -0.000 0.000 0.279 49 L C -0.613 176.309 176.870 0.086 0.000 1.036 49 L CA -0.403 54.393 54.840 -0.072 0.000 0.807 49 L CB 0.453 42.471 42.059 -0.068 0.000 1.226 49 L HN 0.785 nan 8.230 nan 0.000 0.433 50 Y N 0.189 120.464 120.300 -0.042 0.000 2.687 50 Y HA 0.524 5.074 4.550 -0.000 0.000 0.338 50 Y C -1.794 174.111 175.900 0.007 0.000 1.189 50 Y CA -1.714 56.414 58.100 0.047 0.000 1.097 50 Y CB 0.334 38.839 38.460 0.075 0.000 1.342 50 Y HN 0.369 nan 8.280 nan 0.000 0.461 51 Y N 2.272 122.751 120.300 0.299 0.000 2.299 51 Y HA 0.373 4.923 4.550 -0.000 0.000 0.326 51 Y C -0.427 175.738 175.900 0.441 0.000 1.164 51 Y CA -0.228 58.011 58.100 0.232 0.000 1.234 51 Y CB 1.361 39.900 38.460 0.132 0.000 1.219 51 Y HN 0.758 nan 8.280 nan 0.000 0.497 52 W N 5.658 127.085 121.300 0.211 0.000 2.934 52 W HA 0.269 4.929 4.660 -0.000 0.000 0.333 52 W C -1.050 175.535 176.519 0.112 0.000 1.035 52 W CA -0.885 56.570 57.345 0.183 0.000 1.256 52 W CB 1.170 30.758 29.460 0.212 0.000 1.306 52 W HN 0.814 nan 8.180 nan 0.000 0.430 53 E N 3.142 123.244 120.200 -0.162 0.000 2.340 53 E HA -0.193 4.156 4.350 -0.000 0.000 0.240 53 E C 0.969 177.591 176.600 0.036 0.000 1.154 53 E CA 1.078 57.401 56.400 -0.128 0.000 0.717 53 E CB -1.288 28.323 29.700 -0.148 0.000 1.250 53 E HN 0.992 nan 8.360 nan 0.000 0.386 54 G N 0.612 109.477 108.800 0.108 0.000 2.179 54 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.257 54 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.257 54 G C 0.045 175.094 174.900 0.248 0.000 1.010 54 G CA 1.054 46.256 45.100 0.169 0.000 0.736 54 G HN 0.356 nan 8.290 nan 0.000 0.513 55 K N -0.445 120.098 120.400 0.240 0.000 2.482 55 K HA 0.603 4.923 4.320 -0.000 0.000 0.251 55 K C -0.263 176.189 176.600 -0.247 0.000 0.936 55 K CA -1.273 55.050 56.287 0.061 0.000 0.791 55 K CB 1.263 33.788 32.500 0.043 0.000 1.213 55 K HN 0.228 nan 8.250 nan 0.000 0.428 56 L N 4.221 125.115 121.223 -0.548 0.000 2.500 56 L HA 0.176 4.516 4.340 -0.000 0.000 0.272 56 L C -0.579 175.992 176.870 -0.499 0.000 1.149 56 L CA 0.851 55.179 54.840 -0.854 0.000 0.897 56 L CB 0.296 41.954 42.059 -0.668 0.000 1.178 56 L HN 0.568 nan 8.230 nan 0.000 0.473 57 E N 4.703 124.552 120.200 -0.586 0.000 2.222 57 E HA 0.361 4.711 4.350 -0.000 0.000 0.272 57 E C -1.116 175.131 176.600 -0.588 0.000 0.982 57 E CA -0.492 55.550 56.400 -0.597 0.000 0.842 57 E CB 1.827 31.002 29.700 -0.875 0.000 1.144 57 E HN 0.617 nan 8.360 nan 0.000 0.397 58 Q N 1.846 121.383 119.800 -0.438 0.000 2.309 58 Q HA 0.208 4.548 4.340 -0.000 0.000 0.254 58 Q C -1.328 174.476 176.000 -0.325 0.000 0.938 58 Q CA -0.400 55.197 55.803 -0.343 0.000 0.789 58 Q CB 1.139 29.713 28.738 -0.273 0.000 1.313 58 Q HN 0.317 nan 8.270 nan 0.000 0.438 59 E N 2.459 122.505 120.200 -0.256 0.000 2.312 59 E HA 0.281 4.631 4.350 -0.000 0.000 0.267 59 E C -1.165 175.344 176.600 -0.152 0.000 0.894 59 E CA -0.776 55.505 56.400 -0.199 0.000 0.773 59 E CB 1.371 31.041 29.700 -0.050 0.000 1.241 59 E HN 0.482 nan 8.360 nan 0.000 0.432 60 Y N 0.934 121.252 120.300 0.030 0.000 2.346 60 Y HA 0.232 4.782 4.550 -0.000 0.000 0.330 60 Y C 0.935 176.880 175.900 0.076 0.000 1.178 60 Y CA 0.481 58.606 58.100 0.041 0.000 1.331 60 Y CB 0.767 39.243 38.460 0.026 0.000 1.253 60 Y HN 0.307 nan 8.280 nan 0.000 0.529 61 E N 0.359 120.704 120.200 0.241 0.000 2.445 61 E HA 0.545 4.894 4.350 -0.000 0.000 0.279 61 E C -1.755 174.921 176.600 0.126 0.000 1.018 61 E CA -1.001 55.507 56.400 0.179 0.000 0.816 61 E CB 2.521 32.333 29.700 0.187 0.000 1.356 61 E HN 0.208 nan 8.360 nan 0.000 0.462 62 V N 1.835 121.800 119.914 0.085 0.000 2.417 62 V HA 0.216 4.336 4.120 -0.000 0.000 0.291 62 V C -0.437 175.689 176.094 0.053 0.000 1.024 62 V CA -0.686 61.647 62.300 0.054 0.000 0.861 62 V CB 1.520 33.356 31.823 0.021 0.000 0.985 62 V HN 0.537 nan 8.190 nan 0.000 0.436 63 Q N 4.866 124.697 119.800 0.052 0.000 2.279 63 Q HA 0.545 4.885 4.340 -0.000 0.000 0.256 63 Q C -0.771 175.252 176.000 0.038 0.000 0.937 63 Q CA 0.322 56.155 55.803 0.050 0.000 0.933 63 Q CB 1.121 29.889 28.738 0.050 0.000 1.189 63 Q HN 0.705 nan 8.270 nan 0.000 0.417 64 M N 4.415 124.038 119.600 0.039 0.000 2.404 64 M HA 0.519 4.999 4.480 -0.000 0.000 0.338 64 M C -0.717 175.606 176.300 0.037 0.000 1.150 64 M CA -0.562 54.758 55.300 0.033 0.000 1.016 64 M CB 1.607 34.226 32.600 0.031 0.000 1.672 64 M HN 0.525 nan 8.290 nan 0.000 0.448 65 I N 4.131 124.724 120.570 0.038 0.000 2.468 65 I HA 0.398 4.567 4.170 -0.000 0.000 0.284 65 I C -1.277 174.870 176.117 0.050 0.000 1.038 65 I CA -0.474 60.852 61.300 0.043 0.000 1.083 65 I CB 1.424 39.450 38.000 0.043 0.000 1.223 65 I HN 0.545 nan 8.210 nan 0.000 0.443 66 L N 6.209 127.461 121.223 0.048 0.000 2.331 66 L HA 0.556 4.895 4.340 -0.000 0.000 0.275 66 L C -0.483 176.421 176.870 0.057 0.000 1.022 66 L CA -0.788 54.081 54.840 0.048 0.000 0.812 66 L CB 1.343 43.422 42.059 0.034 0.000 1.257 66 L HN 0.334 nan 8.230 nan 0.000 0.435 67 K N 0.922 121.359 120.400 0.062 0.000 2.358 67 K HA 0.750 5.070 4.320 -0.000 0.000 0.260 67 K C -0.420 176.184 176.600 0.007 0.000 0.956 67 K CA -0.395 55.932 56.287 0.066 0.000 0.834 67 K CB 2.014 34.594 32.500 0.134 0.000 1.102 67 K HN 0.596 nan 8.250 nan 0.000 0.431 68 T N -0.142 114.413 114.554 0.002 0.000 2.618 68 T HA 0.615 4.965 4.350 -0.000 0.000 0.293 68 T C -1.132 173.566 174.700 -0.003 0.000 1.093 68 T CA -0.481 61.599 62.100 -0.034 0.000 1.061 68 T CB 0.783 69.644 68.868 -0.011 0.000 1.498 68 T HN 0.642 nan 8.240 nan 0.000 0.494 69 T N -0.670 113.902 114.554 0.031 0.000 2.942 69 T HA 0.563 4.912 4.350 -0.000 0.000 0.289 69 T C 1.333 176.085 174.700 0.087 0.000 1.044 69 T CA -0.433 61.706 62.100 0.065 0.000 1.023 69 T CB 1.063 69.985 68.868 0.090 0.000 1.123 69 T HN 0.283 nan 8.240 nan 0.000 0.512 70 V N 1.330 121.277 119.914 0.056 0.000 2.469 70 V HA -0.171 3.949 4.120 -0.000 0.000 0.251 70 V C 2.842 178.947 176.094 0.019 0.000 1.064 70 V CA 2.227 64.548 62.300 0.035 0.000 1.066 70 V CB -1.267 30.569 31.823 0.021 0.000 0.667 70 V HN 1.008 nan 8.190 nan 0.000 0.461 71 S N -0.501 115.209 115.700 0.017 0.000 2.383 71 S HA -0.209 4.261 4.470 -0.000 0.000 0.229 71 S C 1.666 176.131 174.600 -0.224 0.000 1.030 71 S CA 1.787 59.924 58.200 -0.104 0.000 1.002 71 S CB -0.310 62.809 63.200 -0.135 0.000 0.829 71 S HN 0.807 nan 8.310 nan 0.000 0.467 72 H N 0.705 119.763 119.070 -0.020 0.000 2.652 72 H HA 0.183 4.739 4.556 -0.000 0.000 0.274 72 H C 2.071 177.393 175.328 -0.010 0.000 1.021 72 H CA 0.255 56.291 56.048 -0.019 0.000 1.187 72 H CB -0.083 29.660 29.762 -0.030 0.000 1.505 72 H HN 0.525 nan 8.280 nan 0.000 0.530 73 Q N 0.621 120.474 119.800 0.089 0.000 2.135 73 Q HA -0.287 4.052 4.340 -0.000 0.000 0.204 73 Q C 1.790 177.814 176.000 0.041 0.000 0.981 73 Q CA 1.782 57.620 55.803 0.058 0.000 0.856 73 Q CB -0.010 28.753 28.738 0.040 0.000 0.902 73 Q HN 0.338 nan 8.270 nan 0.000 0.425 74 Q N 1.019 120.833 119.800 0.023 0.000 2.050 74 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 74 Q C 2.137 178.151 176.000 0.023 0.000 0.980 74 Q CA 2.211 58.023 55.803 0.015 0.000 0.840 74 Q CB -0.553 28.183 28.738 -0.002 0.000 0.898 74 Q HN 0.528 nan 8.270 nan 0.000 0.424 75 A N -0.043 122.793 122.820 0.027 0.000 1.969 75 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 75 A C 1.967 179.585 177.584 0.057 0.000 1.169 75 A CA 1.296 53.356 52.037 0.039 0.000 0.635 75 A CB -0.760 18.265 19.000 0.042 0.000 0.810 75 A HN 0.480 nan 8.150 nan 0.000 0.445 76 L N -0.823 120.439 121.223 0.065 0.000 2.046 76 L HA -0.095 4.244 4.340 -0.000 0.000 0.208 76 L C 2.052 178.953 176.870 0.052 0.000 1.077 76 L CA 1.701 56.575 54.840 0.057 0.000 0.747 76 L CB -0.572 41.519 42.059 0.053 0.000 0.896 76 L HN 0.246 nan 8.230 nan 0.000 0.432 77 L N -0.318 120.932 121.223 0.045 0.000 2.093 77 L HA -0.129 4.210 4.340 -0.000 0.000 0.208 77 L C 2.505 179.402 176.870 0.045 0.000 1.085 77 L CA 1.551 56.415 54.840 0.040 0.000 0.755 77 L CB -0.884 41.192 42.059 0.028 0.000 0.904 77 L HN 0.362 nan 8.230 nan 0.000 0.435 78 E N -1.655 118.572 120.200 0.044 0.000 2.051 78 E HA -0.281 4.069 4.350 -0.000 0.000 0.192 78 E C 2.378 179.020 176.600 0.071 0.000 0.991 78 E CA 1.570 57.997 56.400 0.045 0.000 0.799 78 E CB -0.480 29.242 29.700 0.036 0.000 0.748 78 E HN 0.549 nan 8.360 nan 0.000 0.449 79 C N 0.908 120.264 119.300 0.094 0.000 2.413 79 C HA -0.129 4.331 4.460 -0.000 0.000 0.276 79 C C 2.595 177.711 174.990 0.209 0.000 1.236 79 C CA 0.676 59.793 59.018 0.164 0.000 1.735 79 C CB -1.017 26.794 27.740 0.117 0.000 2.031 79 C HN 0.363 nan 8.230 nan 0.000 0.474 80 L N 0.771 122.073 121.223 0.133 0.000 2.017 80 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 80 L C 2.682 179.651 176.870 0.165 0.000 1.073 80 L CA 2.050 56.976 54.840 0.143 0.000 0.745 80 L CB -0.764 41.357 42.059 0.104 0.000 0.894 80 L HN 0.299 nan 8.230 nan 0.000 0.432 81 K N 0.729 121.190 120.400 0.101 0.000 2.020 81 K HA -0.217 4.103 4.320 -0.000 0.000 0.212 81 K C 2.226 178.876 176.600 0.083 0.000 1.050 81 K CA 2.276 58.604 56.287 0.070 0.000 0.929 81 K CB -0.476 32.044 32.500 0.033 0.000 0.714 81 K HN 0.375 nan 8.250 nan 0.000 0.443 82 S N -1.318 114.410 115.700 0.048 0.000 2.428 82 S HA -0.111 4.358 4.470 -0.000 0.000 0.230 82 S C 1.515 176.047 174.600 -0.113 0.000 1.014 82 S CA 1.067 59.241 58.200 -0.044 0.000 0.957 82 S CB -0.537 62.596 63.200 -0.112 0.000 0.784 82 S HN 0.514 nan 8.310 nan 0.000 0.499 83 H N -0.522 118.579 119.070 0.052 0.000 2.551 83 H HA 0.370 4.926 4.556 -0.001 0.000 0.271 83 H C 0.124 175.463 175.328 0.019 0.000 0.984 83 H CA -0.045 56.019 56.048 0.026 0.000 1.164 83 H CB 0.042 29.807 29.762 0.005 0.000 1.437 83 H HN 0.567 nan 8.280 nan 0.000 0.550 84 H N 1.513 120.617 119.070 0.056 0.000 2.527 84 H HA 0.081 4.636 4.556 -0.000 0.000 0.321 84 H C -1.207 174.125 175.328 0.007 0.000 1.087 84 H CA -2.167 53.878 56.048 -0.005 0.000 1.337 84 H CB 1.400 31.145 29.762 -0.028 0.000 1.440 84 H HN 0.050 nan 8.280 nan 0.000 0.490 85 P HA -0.187 nan 4.420 nan 0.000 0.218 85 P C -0.228 177.289 177.300 0.361 0.000 1.149 85 P CA 0.931 64.113 63.100 0.137 0.000 0.817 85 P CB 0.302 32.029 31.700 0.044 0.000 0.785 86 Y N 1.940 122.476 120.300 0.394 0.000 2.480 86 Y HA -0.013 4.537 4.550 -0.001 0.000 0.338 86 Y C 2.286 178.230 175.900 0.073 0.000 1.220 86 Y CA -1.100 57.104 58.100 0.173 0.000 1.430 86 Y CB 0.097 38.589 38.460 0.054 0.000 1.311 86 Y HN 0.080 nan 8.280 nan 0.000 0.575 87 Q N 0.539 120.445 119.800 0.177 0.000 2.079 87 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 87 Q C -0.018 176.025 176.000 0.072 0.000 0.974 87 Q CA 1.383 57.250 55.803 0.106 0.000 0.840 87 Q CB -0.743 28.049 28.738 0.089 0.000 0.898 87 Q HN 0.594 nan 8.270 nan 0.000 0.430 88 T N 4.210 118.796 114.554 0.054 0.000 3.401 88 T HA 0.361 4.711 4.350 -0.000 0.000 0.341 88 T C -2.475 172.208 174.700 -0.028 0.000 1.674 88 T CA -1.144 60.964 62.100 0.013 0.000 1.600 88 T CB 1.428 70.315 68.868 0.033 0.000 0.974 88 T HN 0.258 nan 8.240 nan 0.000 0.672 89 P HA 0.146 nan 4.420 nan 0.000 0.272 89 P C -0.185 177.032 177.300 -0.137 0.000 1.240 89 P CA -0.400 62.544 63.100 -0.261 0.000 0.791 89 P CB 1.096 32.208 31.700 -0.980 0.000 0.978 90 E N 1.272 121.419 120.200 -0.089 0.000 2.257 90 E HA 0.245 4.595 4.350 -0.000 0.000 0.278 90 E C -1.020 175.559 176.600 -0.034 0.000 1.049 90 E CA -0.251 56.128 56.400 -0.035 0.000 0.876 90 E CB -0.128 29.575 29.700 0.004 0.000 1.035 90 E HN 0.347 nan 8.360 nan 0.000 0.419 91 L N 6.722 127.934 121.223 -0.019 0.000 2.518 91 L HA 0.399 4.738 4.340 -0.000 0.000 0.262 91 L C -1.022 175.853 176.870 0.007 0.000 0.982 91 L CA -0.406 54.432 54.840 -0.004 0.000 0.873 91 L CB 0.835 42.889 42.059 -0.008 0.000 1.198 91 L HN 0.499 nan 8.230 nan 0.000 0.427 92 L N 3.329 124.562 121.223 0.016 0.000 2.381 92 L HA 0.716 5.056 4.340 -0.000 0.000 0.268 92 L C -0.624 176.261 176.870 0.024 0.000 0.997 92 L CA -1.058 53.794 54.840 0.019 0.000 0.818 92 L CB 2.807 44.879 42.059 0.021 0.000 1.310 92 L HN 0.115 nan 8.230 nan 0.000 0.416 93 V N 3.592 123.521 119.914 0.024 0.000 2.417 93 V HA 0.465 4.585 4.120 -0.000 0.000 0.291 93 V C -0.406 175.705 176.094 0.029 0.000 1.024 93 V CA -0.503 61.814 62.300 0.028 0.000 0.861 93 V CB 1.774 33.613 31.823 0.027 0.000 0.985 93 V HN 0.369 nan 8.190 nan 0.000 0.436 94 L N 7.905 129.147 121.223 0.033 0.000 2.329 94 L HA 0.637 4.977 4.340 -0.000 0.000 0.279 94 L C -2.157 174.735 176.870 0.037 0.000 1.014 94 L CA -1.807 53.053 54.840 0.033 0.000 0.814 94 L CB 1.880 43.960 42.059 0.034 0.000 1.257 94 L HN 0.424 nan 8.230 nan 0.000 0.424 95 P HA 0.175 nan 4.420 nan 0.000 0.275 95 P C -1.008 176.320 177.300 0.047 0.000 1.228 95 P CA -0.260 62.864 63.100 0.039 0.000 0.786 95 P CB 1.513 33.234 31.700 0.035 0.000 0.927 96 V N 2.972 122.918 119.914 0.053 0.000 2.376 96 V HA 0.144 4.263 4.120 -0.000 0.000 0.287 96 V C 1.520 177.658 176.094 0.073 0.000 1.015 96 V CA -0.102 62.237 62.300 0.064 0.000 0.834 96 V CB 1.050 32.915 31.823 0.070 0.000 1.001 96 V HN 0.720 nan 8.190 nan 0.000 0.428 97 T N 0.116 114.722 114.554 0.086 0.000 3.081 97 T HA 0.176 4.526 4.350 -0.000 0.000 0.255 97 T C 0.500 175.311 174.700 0.185 0.000 1.113 97 T CA 0.555 62.718 62.100 0.104 0.000 1.082 97 T CB 0.055 68.972 68.868 0.080 0.000 0.939 97 T HN 0.682 nan 8.240 nan 0.000 0.506 98 H N -1.081 118.014 119.070 0.041 0.000 2.950 98 H HA 0.519 5.075 4.556 -0.001 0.000 0.307 98 H C -1.173 174.190 175.328 0.059 0.000 1.403 98 H CA -0.149 55.926 56.048 0.045 0.000 1.145 98 H CB 1.537 31.320 29.762 0.034 0.000 1.844 98 H HN 0.424 nan 8.280 nan 0.000 0.515 99 G N 1.066 109.487 108.800 -0.632 0.000 2.328 99 G HA2 0.171 4.130 3.960 -0.000 0.000 0.295 99 G HA3 0.171 4.130 3.960 -0.000 0.000 0.295 99 G C -1.640 173.049 174.900 -0.353 0.000 1.413 99 G CA -0.621 44.301 45.100 -0.298 0.000 0.817 99 G HN 0.604 nan 8.290 nan 0.000 0.546 100 D N -0.552 119.787 120.400 -0.102 0.000 2.488 100 D HA 0.361 5.000 4.640 -0.000 0.000 0.238 100 D C 1.764 178.068 176.300 0.006 0.000 1.138 100 D CA 0.932 54.914 54.000 -0.030 0.000 0.873 100 D CB 0.910 41.732 40.800 0.037 0.000 1.183 100 D HN 0.262 nan 8.370 nan 0.000 0.458 101 T N 2.523 117.076 114.554 -0.002 0.000 2.708 101 T HA -0.159 4.190 4.350 -0.000 0.000 0.266 101 T C 1.105 175.840 174.700 0.057 0.000 1.037 101 T CA 1.219 63.330 62.100 0.019 0.000 1.146 101 T CB -0.172 68.712 68.868 0.027 0.000 0.865 101 T HN 0.507 nan 8.240 nan 0.000 0.435 102 D N 0.040 120.486 120.400 0.076 0.000 2.117 102 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 102 D C 1.831 178.225 176.300 0.156 0.000 0.987 102 D CA 1.088 55.146 54.000 0.098 0.000 0.829 102 D CB -0.351 40.497 40.800 0.081 0.000 0.961 102 D HN 0.407 nan 8.370 nan 0.000 0.460 103 Y N 1.662 122.000 120.300 0.063 0.000 2.145 103 Y HA -0.127 4.422 4.550 -0.001 0.000 0.286 103 Y C 2.323 178.333 175.900 0.184 0.000 1.145 103 Y CA 1.137 59.310 58.100 0.122 0.000 1.148 103 Y CB -0.435 38.055 38.460 0.049 0.000 0.981 103 Y HN -0.121 nan 8.280 nan 0.000 0.507 104 L N -0.272 121.018 121.223 0.112 0.000 2.131 104 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 104 L C 2.680 179.527 176.870 -0.039 0.000 1.092 104 L CA 1.659 56.507 54.840 0.012 0.000 0.759 104 L CB -0.798 41.279 42.059 0.031 0.000 0.903 104 L HN 0.382 nan 8.230 nan 0.000 0.435 105 S N -1.254 114.450 115.700 0.007 0.000 2.414 105 S HA -0.219 4.251 4.470 -0.000 0.000 0.227 105 S C 1.688 176.270 174.600 -0.029 0.000 1.022 105 S CA 0.311 58.506 58.200 -0.007 0.000 0.958 105 S CB -0.735 62.480 63.200 0.025 0.000 0.797 105 S HN 0.594 nan 8.310 nan 0.000 0.493 106 W N 2.111 123.311 121.300 -0.167 0.000 2.388 106 W HA 0.131 4.791 4.660 -0.000 0.000 0.294 106 W C 1.738 178.112 176.519 -0.241 0.000 1.212 106 W CA 0.843 58.075 57.345 -0.188 0.000 1.271 106 W CB -0.440 28.896 29.460 -0.208 0.000 1.126 106 W HN 0.257 nan 8.180 nan 0.000 0.535 107 L N 0.836 121.797 121.223 -0.438 0.000 2.012 107 L HA -0.289 4.051 4.340 -0.000 0.000 0.210 107 L C 2.170 178.752 176.870 -0.480 0.000 1.073 107 L CA 2.323 56.810 54.840 -0.589 0.000 0.748 107 L CB -0.953 40.900 42.059 -0.344 0.000 0.891 107 L HN 0.107 nan 8.230 nan 0.000 0.431 108 N N -0.507 118.014 118.700 -0.298 0.000 2.120 108 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 108 N C 1.873 177.238 175.510 -0.242 0.000 1.024 108 N CA 1.002 53.925 53.050 -0.212 0.000 0.852 108 N CB -0.216 38.202 38.487 -0.115 0.000 1.003 108 N HN 0.328 nan 8.380 nan 0.000 0.424 109 A N 0.739 123.396 122.820 -0.272 0.000 1.933 109 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 109 A C 2.274 179.667 177.584 -0.318 0.000 1.175 109 A CA 1.363 53.255 52.037 -0.242 0.000 0.628 109 A CB -0.494 18.388 19.000 -0.196 0.000 0.814 109 A HN 0.186 nan 8.150 nan 0.000 0.444 110 S N -0.471 114.915 115.700 -0.523 0.000 2.423 110 S HA 0.072 4.542 4.470 -0.000 0.000 0.231 110 S C 0.788 175.161 174.600 -0.378 0.000 1.014 110 S CA 0.278 58.164 58.200 -0.524 0.000 0.965 110 S CB -0.404 62.282 63.200 -0.857 0.000 0.785 110 S HN 0.462 nan 8.310 nan 0.000 0.495 111 L N 1.662 122.658 121.223 -0.378 0.000 2.436 111 L HA 0.265 4.605 4.340 -0.000 0.000 0.265 111 L C 1.063 177.769 176.870 -0.273 0.000 1.168 111 L CA -0.592 54.008 54.840 -0.402 0.000 0.815 111 L CB 0.353 42.089 42.059 -0.538 0.000 1.109 111 L HN 0.189 nan 8.230 nan 0.000 0.462 112 R N 0.000 120.336 120.500 -0.273 0.000 2.786 112 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 112 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 112 R CB 0.000 30.353 30.300 0.088 0.000 0.687 112 R HN 0.000 nan 8.270 nan 0.000 0.535