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 2ga1_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXNKKTQLLE VIAALPEELV DQALNYVQXL QNPIQITPGV CGGQARIRNT DATA SEQUENCE RIPVWTLVAY RQQGAPDKEL LANYPGLTAE DLSAAWHYYE QNPEQIDREI DATA SEQUENCE AQD 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.900 174.900 0.001 0.000 0.946 0 G CA 0.000 45.100 45.100 0.000 0.000 0.502 3 K N 2.084 122.486 120.400 0.004 0.000 2.211 3 K HA -0.028 4.292 4.320 0.000 0.000 0.203 3 K C 1.485 178.089 176.600 0.007 0.000 1.050 3 K CA 0.792 57.082 56.287 0.006 0.000 0.945 3 K CB 0.148 32.652 32.500 0.007 0.000 0.732 3 K HN 0.592 nan 8.250 nan 0.000 0.451 4 K N 0.839 121.243 120.400 0.006 0.000 2.057 4 K HA -0.112 4.208 4.320 0.000 0.000 0.206 4 K C 1.965 178.569 176.600 0.006 0.000 1.050 4 K CA 1.853 58.144 56.287 0.007 0.000 0.935 4 K CB -0.033 32.470 32.500 0.005 0.000 0.715 4 K HN 0.268 nan 8.250 nan 0.000 0.439 5 T N -1.570 112.987 114.554 0.004 0.000 2.904 5 T HA -0.141 4.210 4.350 0.000 0.000 0.267 5 T C 1.949 176.651 174.700 0.004 0.000 1.059 5 T CA 0.961 63.064 62.100 0.004 0.000 1.137 5 T CB -0.165 68.704 68.868 0.002 0.000 0.879 5 T HN 0.294 nan 8.240 nan 0.000 0.467 6 Q N 0.043 119.845 119.800 0.004 0.000 2.084 6 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 6 Q C 2.247 178.249 176.000 0.004 0.000 0.978 6 Q CA 1.304 57.109 55.803 0.003 0.000 0.844 6 Q CB -0.281 28.459 28.738 0.003 0.000 0.898 6 Q HN 0.480 nan 8.270 nan 0.000 0.426 7 L N 0.602 121.830 121.223 0.007 0.000 2.042 7 L HA -0.192 4.149 4.340 0.000 0.000 0.210 7 L C 1.960 178.835 176.870 0.009 0.000 1.076 7 L CA 1.646 56.492 54.840 0.010 0.000 0.749 7 L CB -0.566 41.502 42.059 0.015 0.000 0.893 7 L HN 0.293 nan 8.230 nan 0.000 0.432 8 L N -0.883 120.345 121.223 0.007 0.000 2.042 8 L HA -0.237 4.104 4.340 0.000 0.000 0.210 8 L C 2.610 179.483 176.870 0.005 0.000 1.076 8 L CA 1.588 56.432 54.840 0.006 0.000 0.749 8 L CB -0.830 41.232 42.059 0.005 0.000 0.893 8 L HN 0.237 nan 8.230 nan 0.000 0.432 9 E N -0.559 119.643 120.200 0.003 0.000 2.077 9 E HA -0.155 4.195 4.350 0.000 0.000 0.193 9 E C 2.156 178.757 176.600 0.001 0.000 0.989 9 E CA 1.297 57.698 56.400 0.002 0.000 0.800 9 E CB -0.583 29.118 29.700 0.001 0.000 0.746 9 E HN 0.404 nan 8.360 nan 0.000 0.452 10 V N 1.715 121.630 119.914 0.001 0.000 2.379 10 V HA -0.187 3.933 4.120 0.000 0.000 0.245 10 V C 2.574 178.668 176.094 0.000 0.000 1.044 10 V CA 1.847 64.146 62.300 -0.001 0.000 1.036 10 V CB -0.839 30.982 31.823 -0.003 0.000 0.664 10 V HN 0.580 nan 8.190 nan 0.000 0.453 11 I N 0.293 120.866 120.570 0.004 0.000 2.208 11 I HA -0.170 4.001 4.170 0.000 0.000 0.245 11 I C 2.432 178.551 176.117 0.004 0.000 1.097 11 I CA 1.998 63.301 61.300 0.006 0.000 1.363 11 I CB -0.821 37.186 38.000 0.011 0.000 1.051 11 I HN 0.149 nan 8.210 nan 0.000 0.413 12 A N 1.292 124.114 122.820 0.004 0.000 2.019 12 A HA 0.105 4.425 4.320 0.000 0.000 0.219 12 A C 2.386 179.971 177.584 0.001 0.000 1.164 12 A CA 1.624 53.662 52.037 0.003 0.000 0.644 12 A CB -0.831 18.171 19.000 0.002 0.000 0.805 12 A HN 0.647 nan 8.150 nan 0.000 0.449 13 A N -1.446 121.374 122.820 -0.000 0.000 2.251 13 A HA 0.439 4.759 4.320 0.000 0.000 0.209 13 A C 0.603 178.186 177.584 -0.002 0.000 1.187 13 A CA -0.123 51.913 52.037 -0.002 0.000 0.823 13 A CB -0.319 18.679 19.000 -0.003 0.000 0.846 13 A HN 0.364 nan 8.150 nan 0.000 0.486 14 L N 1.567 122.789 121.223 -0.002 0.000 2.367 14 L HA 0.373 4.713 4.340 0.000 0.000 0.275 14 L C -2.228 174.641 176.870 -0.002 0.000 1.129 14 L CA -2.138 52.700 54.840 -0.003 0.000 0.839 14 L CB 0.384 42.443 42.059 -0.001 0.000 1.133 14 L HN 0.034 nan 8.230 nan 0.000 0.453 15 P HA 0.045 nan 4.420 nan 0.000 0.268 15 P C 0.417 177.717 177.300 0.000 0.000 1.205 15 P CA -0.193 62.906 63.100 -0.001 0.000 0.771 15 P CB 0.574 32.273 31.700 -0.003 0.000 0.858 16 E N 2.126 122.327 120.200 0.001 0.000 2.136 16 E HA -0.301 4.049 4.350 0.000 0.000 0.202 16 E C 1.098 177.701 176.600 0.004 0.000 1.019 16 E CA 1.973 58.375 56.400 0.003 0.000 0.819 16 E CB -0.333 29.369 29.700 0.003 0.000 0.739 16 E HN 0.440 nan 8.360 nan 0.000 0.458 17 E N -0.505 119.697 120.200 0.002 0.000 2.338 17 E HA -0.031 4.319 4.350 0.000 0.000 0.197 17 E C 1.475 178.077 176.600 0.003 0.000 1.007 17 E CA 0.787 57.189 56.400 0.003 0.000 0.849 17 E CB 0.034 29.735 29.700 0.001 0.000 0.774 17 E HN 0.387 nan 8.360 nan 0.000 0.506 18 L N -0.654 120.571 121.223 0.002 0.000 2.616 18 L HA 0.096 4.436 4.340 0.000 0.000 0.229 18 L C 1.618 178.492 176.870 0.007 0.000 1.110 18 L CA -0.090 54.750 54.840 0.001 0.000 0.884 18 L CB 0.294 42.350 42.059 -0.006 0.000 1.115 18 L HN 0.023 nan 8.230 nan 0.000 0.481 19 V N 0.011 119.930 119.914 0.009 0.000 2.343 19 V HA -0.284 3.837 4.120 0.000 0.000 0.247 19 V C 2.091 178.197 176.094 0.021 0.000 1.051 19 V CA 1.918 64.226 62.300 0.014 0.000 1.036 19 V CB -0.346 31.484 31.823 0.012 0.000 0.654 19 V HN 0.428 nan 8.190 nan 0.000 0.451 20 D N -0.531 119.880 120.400 0.019 0.000 2.104 20 D HA -0.219 4.421 4.640 0.000 0.000 0.194 20 D C 2.212 178.533 176.300 0.035 0.000 0.994 20 D CA 1.469 55.484 54.000 0.024 0.000 0.830 20 D CB -0.235 40.576 40.800 0.019 0.000 0.959 20 D HN 0.500 nan 8.370 nan 0.000 0.452 21 Q N 0.049 119.868 119.800 0.032 0.000 2.096 21 Q HA -0.174 4.167 4.340 0.000 0.000 0.204 21 Q C 2.055 178.097 176.000 0.070 0.000 0.982 21 Q CA 1.676 57.504 55.803 0.042 0.000 0.850 21 Q CB -0.055 28.695 28.738 0.021 0.000 0.901 21 Q HN 0.230 nan 8.270 nan 0.000 0.422 22 A N 0.292 123.145 122.820 0.055 0.000 1.930 22 A HA -0.137 4.184 4.320 0.000 0.000 0.217 22 A C 2.004 179.653 177.584 0.108 0.000 1.175 22 A CA 0.878 52.964 52.037 0.082 0.000 0.627 22 A CB -0.573 18.454 19.000 0.044 0.000 0.815 22 A HN 0.399 nan 8.150 nan 0.000 0.443 23 L N -0.161 121.103 121.223 0.068 0.000 2.017 23 L HA -0.227 4.113 4.340 0.000 0.000 0.208 23 L C 2.336 179.241 176.870 0.057 0.000 1.073 23 L CA 1.354 56.225 54.840 0.053 0.000 0.745 23 L CB -0.589 41.490 42.059 0.033 0.000 0.894 23 L HN 0.383 nan 8.230 nan 0.000 0.432 24 N N -0.798 117.943 118.700 0.067 0.000 2.120 24 N HA -0.245 4.495 4.740 0.000 0.000 0.188 24 N C 1.728 177.283 175.510 0.075 0.000 1.024 24 N CA 1.293 54.379 53.050 0.061 0.000 0.852 24 N CB -0.483 38.043 38.487 0.064 0.000 1.003 24 N HN 0.313 nan 8.380 nan 0.000 0.424 25 Y N 1.861 122.164 120.300 0.005 0.000 2.145 25 Y HA -0.162 4.388 4.550 0.000 0.000 0.286 25 Y C 2.259 178.161 175.900 0.003 0.000 1.145 25 Y CA 1.219 59.321 58.100 0.005 0.000 1.148 25 Y CB -0.409 38.053 38.460 0.004 0.000 0.981 25 Y HN -0.196 nan 8.280 nan 0.000 0.507 26 V N 0.786 120.718 119.914 0.029 0.000 2.427 26 V HA -0.248 3.873 4.120 0.000 0.000 0.248 26 V C 1.556 177.592 176.094 -0.097 0.000 1.051 26 V CA 1.566 63.835 62.300 -0.051 0.000 1.048 26 V CB -0.778 31.067 31.823 0.036 0.000 0.666 26 V HN 0.420 nan 8.190 nan 0.000 0.456 30 Q N 0.507 120.238 119.800 -0.116 0.000 2.424 30 Q HA 0.076 4.416 4.340 0.000 0.000 0.204 30 Q C 0.520 176.477 176.000 -0.072 0.000 0.933 30 Q CA -0.007 55.749 55.803 -0.079 0.000 0.929 30 Q CB 0.228 28.930 28.738 -0.061 0.000 1.037 30 Q HN 0.234 nan 8.270 nan 0.000 0.511 31 N N 2.199 120.853 118.700 -0.077 0.000 2.411 31 N HA -0.035 4.705 4.740 0.000 0.000 0.261 31 N C -1.957 173.511 175.510 -0.070 0.000 1.248 31 N CA -1.158 51.855 53.050 -0.063 0.000 0.885 31 N CB 1.112 39.568 38.487 -0.052 0.000 1.062 31 N HN -0.115 nan 8.380 nan 0.000 0.471 32 P HA -0.064 nan 4.420 nan 0.000 0.218 32 P C -0.050 177.190 177.300 -0.099 0.000 1.146 32 P CA 1.009 64.059 63.100 -0.083 0.000 0.813 32 P CB 0.225 31.872 31.700 -0.087 0.000 0.778 33 I N 0.242 120.756 120.570 -0.094 0.000 2.321 33 I HA 0.234 4.404 4.170 0.000 0.000 0.291 33 I C 0.395 176.437 176.117 -0.125 0.000 0.998 33 I CA -0.655 60.561 61.300 -0.141 0.000 1.227 33 I CB 0.652 38.556 38.000 -0.161 0.000 1.368 33 I HN -0.036 nan 8.210 nan 0.000 0.466 34 Q N 6.317 126.035 119.800 -0.137 0.000 2.365 34 Q HA 0.644 4.984 4.340 0.000 0.000 0.269 34 Q C -0.851 175.091 176.000 -0.096 0.000 1.061 34 Q CA -0.585 55.159 55.803 -0.099 0.000 0.816 34 Q CB 3.397 32.085 28.738 -0.083 0.000 1.325 34 Q HN 0.532 nan 8.270 nan 0.000 0.446 35 I N 1.149 121.686 120.570 -0.055 0.000 2.468 35 I HA 0.369 4.539 4.170 0.000 0.000 0.284 35 I C -0.353 175.761 176.117 -0.005 0.000 1.038 35 I CA -0.366 60.918 61.300 -0.027 0.000 1.083 35 I CB 2.256 40.260 38.000 0.006 0.000 1.223 35 I HN 0.350 nan 8.210 nan 0.000 0.443 36 T N 5.824 120.376 114.554 -0.003 0.000 2.923 36 T HA 0.409 4.759 4.350 0.000 0.000 0.311 36 T C -2.200 172.508 174.700 0.013 0.000 1.183 36 T CA -1.569 60.536 62.100 0.009 0.000 1.020 36 T CB 2.084 70.955 68.868 0.005 0.000 1.165 36 T HN 0.187 nan 8.240 nan 0.000 0.482 37 P HA 0.066 nan 4.420 nan 0.000 0.219 37 P C 1.217 178.527 177.300 0.016 0.000 1.146 37 P CA 0.884 63.996 63.100 0.020 0.000 0.808 37 P CB 0.047 31.759 31.700 0.020 0.000 0.779 38 G N -1.486 107.322 108.800 0.013 0.000 3.042 38 G HA2 0.194 4.154 3.960 0.000 0.000 0.212 38 G HA3 0.194 4.154 3.960 0.000 0.000 0.212 38 G C -0.039 174.865 174.900 0.007 0.000 1.166 38 G CA 0.096 45.202 45.100 0.010 0.000 0.767 38 G HN 0.166 nan 8.290 nan 0.000 0.546 39 V N -0.314 119.603 119.914 0.005 0.000 2.588 39 V HA 0.304 4.424 4.120 0.000 0.000 0.304 39 V C 0.530 176.628 176.094 0.007 0.000 1.042 39 V CA -0.875 61.425 62.300 -0.000 0.000 0.877 39 V CB 1.153 32.968 31.823 -0.013 0.000 0.996 39 V HN 0.246 nan 8.190 nan 0.000 0.425 40 C N 3.448 122.756 119.300 0.013 0.000 4.365 40 C HA -0.134 4.327 4.460 0.000 0.000 0.299 40 C C 1.657 176.682 174.990 0.058 0.000 1.409 40 C CA 0.701 59.741 59.018 0.036 0.000 2.007 40 C CB -2.145 25.610 27.740 0.024 0.000 1.264 40 C HN 2.150 nan 8.230 nan 0.000 0.777 41 G N -0.970 107.855 108.800 0.043 0.000 2.305 41 G HA2 0.179 4.139 3.960 0.000 0.000 0.287 41 G HA3 0.179 4.139 3.960 0.000 0.000 0.287 41 G C 1.445 176.369 174.900 0.040 0.000 1.036 41 G CA 1.080 46.204 45.100 0.041 0.000 0.887 41 G HN 2.668 nan 8.290 nan 0.000 0.505 42 G N -1.981 106.840 108.800 0.034 0.000 2.155 42 G HA2 -0.285 3.676 3.960 0.000 0.000 0.257 42 G HA3 -0.285 3.676 3.960 0.000 0.000 0.257 42 G C 0.379 175.306 174.900 0.045 0.000 0.983 42 G CA 1.149 46.270 45.100 0.034 0.000 0.676 42 G HN 1.111 nan 8.290 nan 0.000 0.528 43 Q N -0.027 119.809 119.800 0.060 0.000 2.306 43 Q HA 0.623 4.963 4.340 0.000 0.000 0.241 43 Q C 0.744 176.756 176.000 0.022 0.000 0.948 43 Q CA -0.030 55.825 55.803 0.086 0.000 0.886 43 Q CB 1.131 29.974 28.738 0.174 0.000 1.227 43 Q HN 0.726 nan 8.270 nan 0.000 0.457 44 A N 2.762 125.566 122.820 -0.025 0.000 2.520 44 A HA 0.255 4.575 4.320 0.000 0.000 0.245 44 A C -0.032 177.452 177.584 -0.168 0.000 1.072 44 A CA 0.180 52.090 52.037 -0.211 0.000 0.761 44 A CB 0.050 18.693 19.000 -0.596 0.000 1.004 44 A HN 0.791 nan 8.150 nan 0.000 0.499 45 R N 1.842 122.234 120.500 -0.179 0.000 2.817 45 R HA 0.593 4.933 4.340 0.000 0.000 0.268 45 R C -1.407 174.797 176.300 -0.160 0.000 1.027 45 R CA -0.970 55.039 56.100 -0.152 0.000 0.928 45 R CB 0.733 30.968 30.300 -0.108 0.000 1.228 45 R HN 0.379 nan 8.270 nan 0.000 0.469 46 I N 2.274 122.753 120.570 -0.151 0.000 2.416 46 I HA 0.232 4.402 4.170 0.000 0.000 0.288 46 I C 1.045 177.097 176.117 -0.109 0.000 1.051 46 I CA -0.437 60.781 61.300 -0.138 0.000 1.375 46 I CB 0.586 38.501 38.000 -0.143 0.000 1.407 46 I HN 0.665 nan 8.210 nan 0.000 0.516 47 R N 6.389 126.830 120.500 -0.098 0.000 2.538 47 R HA -0.124 4.216 4.340 0.000 0.000 0.273 47 R C 0.528 176.787 176.300 -0.069 0.000 0.967 47 R CA 0.663 56.715 56.100 -0.079 0.000 1.101 47 R CB 0.056 30.311 30.300 -0.074 0.000 0.908 47 R HN 0.673 nan 8.270 nan 0.000 0.411 48 N N 0.302 118.967 118.700 -0.058 0.000 2.800 48 N HA -0.188 4.552 4.740 0.000 0.000 0.250 48 N C -0.789 174.691 175.510 -0.050 0.000 1.078 48 N CA 1.812 54.834 53.050 -0.047 0.000 0.804 48 N CB -1.260 37.202 38.487 -0.041 0.000 1.135 48 N HN 0.839 nan 8.380 nan 0.000 0.565 49 T N -3.681 110.836 114.554 -0.062 0.000 2.865 49 T HA 0.649 4.999 4.350 0.000 0.000 0.294 49 T C 0.271 174.927 174.700 -0.074 0.000 1.119 49 T CA -0.919 61.139 62.100 -0.070 0.000 1.007 49 T CB 1.992 70.803 68.868 -0.094 0.000 1.225 49 T HN 0.099 nan 8.240 nan 0.000 0.515 50 R N 0.547 121.000 120.500 -0.079 0.000 2.791 50 R HA 0.411 4.751 4.340 0.000 0.000 0.357 50 R C -0.416 175.809 176.300 -0.124 0.000 1.173 50 R CA -0.264 55.787 56.100 -0.081 0.000 1.060 50 R CB -0.239 30.028 30.300 -0.054 0.000 1.406 50 R HN 0.553 nan 8.270 nan 0.000 0.580 51 I N 2.717 123.189 120.570 -0.163 0.000 2.291 51 I HA 0.245 4.415 4.170 0.000 0.000 0.290 51 I C -2.223 173.747 176.117 -0.246 0.000 1.050 51 I CA -2.455 58.700 61.300 -0.241 0.000 1.245 51 I CB 1.262 39.096 38.000 -0.277 0.000 1.405 51 I HN -0.171 nan 8.210 nan 0.000 0.478 52 P HA 0.082 nan 4.420 nan 0.000 0.275 52 P C 1.129 178.257 177.300 -0.286 0.000 1.228 52 P CA -0.305 62.631 63.100 -0.274 0.000 0.786 52 P CB 1.056 32.566 31.700 -0.317 0.000 0.927 53 V N 3.069 122.900 119.914 -0.137 0.000 2.317 53 V HA -0.249 3.871 4.120 0.000 0.000 0.251 53 V C 2.048 178.167 176.094 0.042 0.000 1.065 53 V CA 2.143 64.416 62.300 -0.045 0.000 1.049 53 V CB -1.417 30.400 31.823 -0.011 0.000 0.651 53 V HN 0.786 nan 8.190 nan 0.000 0.450 54 W N 1.378 122.681 121.300 0.005 0.000 2.374 54 W HA -0.211 4.449 4.660 0.000 0.000 0.288 54 W C 2.204 178.696 176.519 -0.046 0.000 1.218 54 W CA 1.800 59.139 57.345 -0.010 0.000 1.245 54 W CB -1.466 27.992 29.460 -0.004 0.000 1.126 54 W HN 0.502 nan 8.180 nan 0.000 0.545 55 T N -0.018 114.123 114.554 -0.688 0.000 2.857 55 T HA -0.130 4.220 4.350 0.000 0.000 0.266 55 T C 2.137 176.721 174.700 -0.193 0.000 1.048 55 T CA 1.447 63.110 62.100 -0.728 0.000 1.139 55 T CB -0.888 67.440 68.868 -0.900 0.000 0.874 55 T HN 0.242 nan 8.240 nan 0.000 0.455 56 L N 0.744 121.948 121.223 -0.031 0.000 2.056 56 L HA -0.002 4.338 4.340 0.000 0.000 0.207 56 L C 2.973 180.066 176.870 0.372 0.000 1.078 56 L CA 0.716 55.704 54.840 0.246 0.000 0.749 56 L CB -0.651 41.504 42.059 0.160 0.000 0.901 56 L HN 0.159 nan 8.230 nan 0.000 0.433 57 V N 0.256 120.318 119.914 0.247 0.000 2.343 57 V HA -0.298 3.823 4.120 0.000 0.000 0.247 57 V C 2.789 178.843 176.094 -0.067 0.000 1.051 57 V CA 1.839 64.148 62.300 0.016 0.000 1.036 57 V CB -0.897 30.775 31.823 -0.250 0.000 0.654 57 V HN 0.479 nan 8.190 nan 0.000 0.451 58 A N -1.057 121.753 122.820 -0.018 0.000 1.902 58 A HA -0.230 4.090 4.320 0.000 0.000 0.217 58 A C 2.088 179.639 177.584 -0.055 0.000 1.181 58 A CA 1.909 53.917 52.037 -0.049 0.000 0.623 58 A CB -0.749 18.228 19.000 -0.038 0.000 0.818 58 A HN 0.541 nan 8.150 nan 0.000 0.443 59 Y N -0.352 119.967 120.300 0.031 0.000 2.181 59 Y HA -0.165 4.385 4.550 0.000 0.000 0.288 59 Y C 2.568 178.472 175.900 0.007 0.000 1.146 59 Y CA 1.604 59.730 58.100 0.043 0.000 1.164 59 Y CB -0.519 37.996 38.460 0.093 0.000 0.982 59 Y HN 0.356 nan 8.280 nan 0.000 0.515 60 R N 0.414 120.992 120.500 0.131 0.000 2.091 60 R HA -0.222 4.119 4.340 0.000 0.000 0.238 60 R C 1.942 178.184 176.300 -0.097 0.000 1.136 60 R CA 1.970 58.021 56.100 -0.082 0.000 0.959 60 R CB -0.234 29.799 30.300 -0.444 0.000 0.856 60 R HN 0.432 nan 8.270 nan 0.000 0.437 61 Q N -0.606 119.143 119.800 -0.085 0.000 2.297 61 Q HA -0.084 4.256 4.340 0.000 0.000 0.204 61 Q C 1.287 177.276 176.000 -0.019 0.000 0.962 61 Q CA 0.695 56.459 55.803 -0.065 0.000 0.879 61 Q CB 0.367 29.066 28.738 -0.065 0.000 0.947 61 Q HN 0.318 nan 8.270 nan 0.000 0.462 62 Q N -0.923 118.887 119.800 0.017 0.000 2.365 62 Q HA 0.116 4.456 4.340 0.000 0.000 0.203 62 Q C 0.854 176.880 176.000 0.043 0.000 0.929 62 Q CA 0.729 56.556 55.803 0.040 0.000 0.948 62 Q CB 1.021 29.803 28.738 0.073 0.000 1.043 62 Q HN 0.503 nan 8.270 nan 0.000 0.505 63 G N 0.220 109.034 108.800 0.023 0.000 2.159 63 G HA2 -0.239 3.721 3.960 0.000 0.000 0.227 63 G HA3 -0.239 3.721 3.960 0.000 0.000 0.227 63 G C 0.267 175.181 174.900 0.024 0.000 0.986 63 G CA -0.049 45.058 45.100 0.012 0.000 0.651 63 G HN 0.532 nan 8.290 nan 0.000 0.523 64 A N 1.547 124.400 122.820 0.055 0.000 2.451 64 A HA 0.653 4.973 4.320 0.000 0.000 0.266 64 A C -0.941 176.671 177.584 0.046 0.000 1.119 64 A CA -0.370 51.698 52.037 0.053 0.000 0.786 64 A CB 0.342 19.393 19.000 0.086 0.000 1.061 64 A HN 0.293 nan 8.150 nan 0.000 0.503 65 P HA 0.229 nan 4.420 nan 0.000 0.278 65 P C -0.176 177.179 177.300 0.093 0.000 1.266 65 P CA -0.448 62.681 63.100 0.048 0.000 0.807 65 P CB 0.821 32.538 31.700 0.028 0.000 1.094 66 D N 0.602 121.085 120.400 0.140 0.000 2.158 66 D HA -0.194 4.446 4.640 0.000 0.000 0.197 66 D C 1.732 178.091 176.300 0.099 0.000 0.995 66 D CA 1.747 55.860 54.000 0.189 0.000 0.846 66 D CB -0.233 40.699 40.800 0.220 0.000 0.941 66 D HN 0.600 nan 8.370 nan 0.000 0.456 67 K N 0.997 121.430 120.400 0.056 0.000 2.147 67 K HA -0.143 4.178 4.320 0.000 0.000 0.205 67 K C 1.995 178.585 176.600 -0.016 0.000 1.049 67 K CA 1.236 57.533 56.287 0.018 0.000 0.936 67 K CB -0.182 32.324 32.500 0.009 0.000 0.722 67 K HN 0.092 nan 8.250 nan 0.000 0.446 68 E N 1.454 121.641 120.200 -0.022 0.000 2.072 68 E HA -0.138 4.213 4.350 0.000 0.000 0.191 68 E C 2.091 178.615 176.600 -0.127 0.000 0.985 68 E CA 0.923 57.277 56.400 -0.078 0.000 0.801 68 E CB -0.053 29.605 29.700 -0.070 0.000 0.750 68 E HN 0.368 nan 8.360 nan 0.000 0.452 69 L N 0.634 121.834 121.223 -0.038 0.000 2.046 69 L HA -0.204 4.136 4.340 0.000 0.000 0.208 69 L C 2.565 179.425 176.870 -0.018 0.000 1.077 69 L CA 0.892 55.742 54.840 0.017 0.000 0.747 69 L CB -0.392 41.777 42.059 0.183 0.000 0.896 69 L HN 0.279 nan 8.230 nan 0.000 0.432 70 L N -0.623 120.593 121.223 -0.012 0.000 2.156 70 L HA -0.112 4.228 4.340 0.000 0.000 0.208 70 L C 2.836 179.661 176.870 -0.075 0.000 1.095 70 L CA 0.882 55.711 54.840 -0.018 0.000 0.770 70 L CB -0.663 41.394 42.059 -0.003 0.000 0.914 70 L HN 0.233 nan 8.230 nan 0.000 0.439 71 A N 0.240 122.990 122.820 -0.116 0.000 1.897 71 A HA -0.168 4.152 4.320 0.000 0.000 0.215 71 A C 2.005 179.450 177.584 -0.232 0.000 1.181 71 A CA 1.538 53.492 52.037 -0.138 0.000 0.620 71 A CB -0.414 18.513 19.000 -0.121 0.000 0.821 71 A HN 0.369 nan 8.150 nan 0.000 0.443 72 N N -1.079 117.372 118.700 -0.416 0.000 2.188 72 N HA -0.052 4.688 4.740 0.000 0.000 0.184 72 N C -0.578 174.455 175.510 -0.794 0.000 1.018 72 N CA 1.008 53.607 53.050 -0.752 0.000 0.858 72 N CB -0.219 37.501 38.487 -1.279 0.000 0.989 72 N HN 0.541 nan 8.380 nan 0.000 0.426 73 Y N -0.263 119.992 120.300 -0.075 0.000 2.787 73 Y HA 0.363 4.913 4.550 0.000 0.000 0.352 73 Y C -1.787 174.080 175.900 -0.056 0.000 1.027 73 Y CA -2.668 55.392 58.100 -0.066 0.000 1.219 73 Y CB 1.224 39.640 38.460 -0.074 0.000 1.110 73 Y HN -0.003 nan 8.280 nan 0.000 0.614 74 P HA -0.071 nan 4.420 nan 0.000 0.231 74 P C 1.417 178.723 177.300 0.010 0.000 1.158 74 P CA 1.086 64.185 63.100 -0.001 0.000 0.763 74 P CB 0.302 31.990 31.700 -0.020 0.000 0.805 75 G N -0.318 108.499 108.800 0.028 0.000 2.511 75 G HA2 0.010 3.970 3.960 0.000 0.000 0.217 75 G HA3 0.010 3.970 3.960 0.000 0.000 0.217 75 G C 0.698 175.596 174.900 -0.004 0.000 1.133 75 G CA -0.039 45.066 45.100 0.007 0.000 0.792 75 G HN 0.223 nan 8.290 nan 0.000 0.539 76 L N 1.443 122.673 121.223 0.012 0.000 2.436 76 L HA 0.417 4.757 4.340 0.000 0.000 0.265 76 L C 0.909 177.766 176.870 -0.023 0.000 1.168 76 L CA -0.507 54.324 54.840 -0.014 0.000 0.815 76 L CB 1.306 43.367 42.059 0.004 0.000 1.109 76 L HN 0.123 nan 8.230 nan 0.000 0.462 77 T N -1.928 112.600 114.554 -0.044 0.000 2.940 77 T HA 0.538 4.888 4.350 0.000 0.000 0.288 77 T C 0.847 175.513 174.700 -0.056 0.000 1.045 77 T CA -0.207 61.868 62.100 -0.041 0.000 1.018 77 T CB 1.792 70.635 68.868 -0.043 0.000 1.151 77 T HN 0.570 nan 8.240 nan 0.000 0.529 78 A N 0.428 123.225 122.820 -0.038 0.000 1.940 78 A HA -0.070 4.250 4.320 0.000 0.000 0.219 78 A C 2.207 179.750 177.584 -0.067 0.000 1.176 78 A CA 1.313 53.329 52.037 -0.036 0.000 0.631 78 A CB -0.927 18.072 19.000 -0.002 0.000 0.814 78 A HN 0.889 nan 8.150 nan 0.000 0.446 79 E N 0.454 120.616 120.200 -0.063 0.000 2.118 79 E HA -0.196 4.154 4.350 0.000 0.000 0.195 79 E C 1.431 177.961 176.600 -0.118 0.000 0.992 79 E CA 1.393 57.747 56.400 -0.076 0.000 0.804 79 E CB -0.407 29.256 29.700 -0.063 0.000 0.741 79 E HN 0.596 nan 8.360 nan 0.000 0.458 80 D N 0.687 121.008 120.400 -0.132 0.000 2.097 80 D HA -0.111 4.529 4.640 0.000 0.000 0.195 80 D C 2.261 178.381 176.300 -0.300 0.000 0.989 80 D CA 0.699 54.595 54.000 -0.174 0.000 0.827 80 D CB -0.265 40.446 40.800 -0.149 0.000 0.966 80 D HN 0.176 nan 8.370 nan 0.000 0.456 81 L N 0.343 121.341 121.223 -0.376 0.000 2.056 81 L HA -0.122 4.218 4.340 0.000 0.000 0.207 81 L C 2.596 178.853 176.870 -1.021 0.000 1.078 81 L CA 0.837 55.191 54.840 -0.811 0.000 0.749 81 L CB -0.511 41.212 42.059 -0.561 0.000 0.901 81 L HN -0.007 nan 8.230 nan 0.000 0.433 82 S N -0.075 115.370 115.700 -0.426 0.000 2.370 82 S HA -0.231 4.239 4.470 0.000 0.000 0.226 82 S C 2.119 176.759 174.600 0.066 0.000 1.033 82 S CA 1.436 59.580 58.200 -0.093 0.000 1.011 82 S CB -0.107 63.116 63.200 0.038 0.000 0.852 82 S HN 0.442 nan 8.310 nan 0.000 0.457 83 A N 1.293 124.068 122.820 -0.075 0.000 1.898 83 A HA 0.220 4.541 4.320 0.000 0.000 0.216 83 A C 2.484 180.111 177.584 0.072 0.000 1.181 83 A CA 1.835 53.874 52.037 0.004 0.000 0.620 83 A CB -1.415 17.550 19.000 -0.059 0.000 0.819 83 A HN 0.768 nan 8.150 nan 0.000 0.442 84 A N -0.703 122.040 122.820 -0.127 0.000 1.883 84 A HA -0.215 4.106 4.320 0.000 0.000 0.217 84 A C 2.125 179.906 177.584 0.330 0.000 1.186 84 A CA 1.418 53.428 52.037 -0.045 0.000 0.624 84 A CB -1.121 17.646 19.000 -0.388 0.000 0.822 84 A HN 0.816 nan 8.150 nan 0.000 0.444 85 W N -1.483 119.943 121.300 0.211 0.000 2.381 85 W HA -0.146 4.514 4.660 0.000 0.000 0.301 85 W C 2.307 178.911 176.519 0.142 0.000 1.205 85 W CA 0.732 58.182 57.345 0.175 0.000 1.285 85 W CB -0.462 29.047 29.460 0.082 0.000 1.133 85 W HN 0.487 nan 8.180 nan 0.000 0.521 86 H N -1.468 117.810 119.070 0.346 0.000 2.389 86 H HA -0.210 4.346 4.556 0.000 0.000 0.299 86 H C 1.741 177.193 175.328 0.208 0.000 1.081 86 H CA 2.046 58.227 56.048 0.221 0.000 1.345 86 H CB -0.848 29.001 29.762 0.146 0.000 1.393 86 H HN 0.162 nan 8.280 nan 0.000 0.520 87 Y N -0.052 120.404 120.300 0.260 0.000 2.181 87 Y HA -0.358 4.192 4.550 0.001 0.000 0.288 87 Y C 2.345 178.382 175.900 0.228 0.000 1.146 87 Y CA 1.548 59.765 58.100 0.195 0.000 1.164 87 Y CB -0.420 38.133 38.460 0.155 0.000 0.982 87 Y HN 0.237 nan 8.280 nan 0.000 0.515 88 Y N 1.418 121.888 120.300 0.284 0.000 2.181 88 Y HA -0.248 4.303 4.550 0.001 0.000 0.288 88 Y C 2.491 178.422 175.900 0.052 0.000 1.146 88 Y CA 2.121 60.335 58.100 0.190 0.000 1.164 88 Y CB -0.829 37.786 38.460 0.258 0.000 0.982 88 Y HN 0.393 nan 8.280 nan 0.000 0.515 89 E N -0.797 119.368 120.200 -0.057 0.000 2.160 89 E HA -0.240 4.111 4.350 0.000 0.000 0.195 89 E C 1.815 178.309 176.600 -0.177 0.000 0.991 89 E CA 1.440 57.734 56.400 -0.177 0.000 0.810 89 E CB 0.039 29.699 29.700 -0.067 0.000 0.742 89 E HN 0.491 nan 8.360 nan 0.000 0.466 90 Q N -0.245 119.464 119.800 -0.152 0.000 2.354 90 Q HA 0.079 4.419 4.340 0.000 0.000 0.203 90 Q C 0.257 176.107 176.000 -0.250 0.000 0.933 90 Q CA 0.543 56.238 55.803 -0.180 0.000 0.901 90 Q CB 0.534 29.171 28.738 -0.168 0.000 1.007 90 Q HN 0.286 nan 8.270 nan 0.000 0.495 91 N N 0.712 119.222 118.700 -0.317 0.000 2.642 91 N HA 0.140 4.880 4.740 0.000 0.000 0.308 91 N C -2.166 173.271 175.510 -0.121 0.000 1.914 91 N CA -0.885 52.008 53.050 -0.261 0.000 0.893 91 N CB 1.415 39.614 38.487 -0.480 0.000 1.322 91 N HN 0.057 nan 8.380 nan 0.000 0.490 92 P HA -0.086 nan 4.420 nan 0.000 0.216 92 P C 1.238 178.533 177.300 -0.007 0.000 1.153 92 P CA 1.175 64.113 63.100 -0.269 0.000 0.844 92 P CB 0.436 31.904 31.700 -0.387 0.000 0.787 93 E N 0.204 120.390 120.200 -0.023 0.000 2.077 93 E HA -0.217 4.134 4.350 0.000 0.000 0.193 93 E C 2.354 178.982 176.600 0.047 0.000 0.989 93 E CA 1.239 57.646 56.400 0.012 0.000 0.800 93 E CB -1.166 28.528 29.700 -0.011 0.000 0.746 93 E HN 0.500 nan 8.360 nan 0.000 0.452 94 Q N -0.306 119.529 119.800 0.058 0.000 2.030 94 Q HA -0.179 4.162 4.340 0.000 0.000 0.204 94 Q C 2.285 178.362 176.000 0.128 0.000 0.986 94 Q CA 1.810 57.666 55.803 0.087 0.000 0.843 94 Q CB -0.178 28.629 28.738 0.114 0.000 0.904 94 Q HN 0.328 nan 8.270 nan 0.000 0.420 95 I N 1.742 122.448 120.570 0.228 0.000 2.226 95 I HA -0.245 3.925 4.170 0.000 0.000 0.245 95 I C 1.848 178.070 176.117 0.176 0.000 1.100 95 I CA 1.353 62.825 61.300 0.288 0.000 1.374 95 I CB -1.300 37.004 38.000 0.505 0.000 1.057 95 I HN 0.286 nan 8.210 nan 0.000 0.413 96 D N 0.680 121.197 120.400 0.197 0.000 2.149 96 D HA -0.166 4.474 4.640 0.000 0.000 0.198 96 D C 2.351 178.650 176.300 -0.002 0.000 0.990 96 D CA 1.046 55.113 54.000 0.112 0.000 0.839 96 D CB -0.176 40.699 40.800 0.125 0.000 0.948 96 D HN 0.343 nan 8.370 nan 0.000 0.460 97 R N 0.536 121.026 120.500 -0.017 0.000 2.115 97 R HA -0.045 4.295 4.340 0.000 0.000 0.230 97 R C 2.148 178.339 176.300 -0.183 0.000 1.111 97 R CA 0.767 56.821 56.100 -0.076 0.000 0.976 97 R CB -0.033 30.238 30.300 -0.048 0.000 0.870 97 R HN 0.328 nan 8.270 nan 0.000 0.445 98 E N 0.528 120.588 120.200 -0.234 0.000 2.106 98 E HA -0.143 4.207 4.350 0.000 0.000 0.192 98 E C 1.925 177.967 176.600 -0.930 0.000 0.984 98 E CA 0.941 57.005 56.400 -0.561 0.000 0.806 98 E CB -0.021 29.370 29.700 -0.514 0.000 0.750 98 E HN 0.331 nan 8.360 nan 0.000 0.458 99 I N 1.541 121.808 120.570 -0.505 0.000 2.252 99 I HA -0.140 4.030 4.170 0.000 0.000 0.245 99 I C 1.357 177.310 176.117 -0.273 0.000 1.102 99 I CA 0.016 61.115 61.300 -0.335 0.000 1.385 99 I CB -0.303 37.685 38.000 -0.021 0.000 1.064 99 I HN -0.028 nan 8.210 nan 0.000 0.414 100 A N 1.233 123.933 122.820 -0.200 0.000 2.520 100 A HA 0.028 4.348 4.320 0.000 0.000 0.235 100 A C 0.198 177.683 177.584 -0.164 0.000 1.065 100 A CA -0.009 51.945 52.037 -0.137 0.000 0.764 100 A CB -0.025 18.917 19.000 -0.098 0.000 1.002 100 A HN 0.359 nan 8.150 nan 0.000 0.502 101 Q N 0.381 120.118 119.800 -0.106 0.000 2.313 101 Q HA 0.458 4.798 4.340 0.000 0.000 0.266 101 Q C 0.270 176.221 176.000 -0.082 0.000 0.989 101 Q CA 1.111 56.860 55.803 -0.090 0.000 0.890 101 Q CB 0.481 29.187 28.738 -0.053 0.000 1.200 101 Q HN 0.948 nan 8.270 nan 0.000 0.396 102 D N 0.000 120.350 120.400 -0.083 0.000 6.856 102 D HA 0.000 4.640 4.640 0.000 0.000 0.175 102 D CA 0.000 53.961 54.000 -0.065 0.000 0.868 102 D CB 0.000 40.774 40.800 -0.043 0.000 0.688 102 D HN 0.000 nan 8.370 nan 0.000 0.683