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 1awc_1_B DATA FIRST_RESID 5 DATA SEQUENCE DLGKKLLEAA RAGQDDEVRI LMANGAPFTT DWLGTSPLHL AAQYGHFSTT DATA SEQUENCE EVLLRAGVSR DARTKVDRTP LHMAASEGHA NIVEVLLKHG ADVNAKDMLK DATA SEQUENCE MTALHWATEH NHQEVVELLI KYGADVHTQS KFCKTAFDIS IDNGNEDLAE DATA SEQUENCE ILQ 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.305 176.300 0.009 0.000 2.045 5 D CA 0.000 54.004 54.000 0.007 0.000 0.868 5 D CB 0.000 40.808 40.800 0.013 0.000 0.688 6 L N -0.018 121.214 121.223 0.015 0.000 2.012 6 L HA 0.382 4.722 4.340 0.000 0.000 0.210 6 L C 3.035 179.918 176.870 0.022 0.000 1.073 6 L CA 3.405 58.255 54.840 0.017 0.000 0.748 6 L CB -1.745 40.330 42.059 0.028 0.000 0.891 6 L HN 1.444 nan 8.230 nan 0.000 0.431 7 G N -0.461 108.361 108.800 0.037 0.000 2.446 7 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 7 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 7 G C 1.832 176.749 174.900 0.028 0.000 1.168 7 G CA 0.722 45.851 45.100 0.048 0.000 0.771 7 G HN 0.540 nan 8.290 nan 0.000 0.551 8 K N 0.858 121.271 120.400 0.022 0.000 2.057 8 K HA 0.004 4.324 4.320 0.000 0.000 0.206 8 K C 2.797 179.395 176.600 -0.004 0.000 1.050 8 K CA 1.672 57.967 56.287 0.013 0.000 0.935 8 K CB -0.910 31.596 32.500 0.011 0.000 0.715 8 K HN 0.404 nan 8.250 nan 0.000 0.439 9 K N 1.823 122.217 120.400 -0.009 0.000 2.152 9 K HA -0.046 4.274 4.320 0.000 0.000 0.206 9 K C 2.229 178.807 176.600 -0.037 0.000 1.048 9 K CA 1.377 57.651 56.287 -0.023 0.000 0.933 9 K CB -0.929 31.559 32.500 -0.020 0.000 0.721 9 K HN 0.174 nan 8.250 nan 0.000 0.447 10 L N -0.236 120.967 121.223 -0.034 0.000 2.044 10 L HA -0.044 4.296 4.340 0.000 0.000 0.205 10 L C 2.680 179.516 176.870 -0.058 0.000 1.075 10 L CA 1.048 55.852 54.840 -0.061 0.000 0.747 10 L CB -0.162 41.854 42.059 -0.070 0.000 0.903 10 L HN 0.398 nan 8.230 nan 0.000 0.435 11 L N -0.428 120.778 121.223 -0.028 0.000 2.012 11 L HA -0.263 4.078 4.340 0.000 0.000 0.210 11 L C 2.534 179.384 176.870 -0.034 0.000 1.073 11 L CA 1.294 56.126 54.840 -0.013 0.000 0.748 11 L CB -0.423 41.647 42.059 0.018 0.000 0.891 11 L HN 0.231 nan 8.230 nan 0.000 0.431 12 E N -0.007 120.168 120.200 -0.041 0.000 2.077 12 E HA -0.188 4.162 4.350 0.000 0.000 0.193 12 E C 2.205 178.749 176.600 -0.092 0.000 0.989 12 E CA 1.416 57.778 56.400 -0.063 0.000 0.800 12 E CB -0.366 29.304 29.700 -0.050 0.000 0.746 12 E HN 0.442 nan 8.360 nan 0.000 0.452 13 A N 0.741 123.508 122.820 -0.087 0.000 1.902 13 A HA -0.109 4.211 4.320 0.000 0.000 0.217 13 A C 2.362 179.862 177.584 -0.140 0.000 1.181 13 A CA 2.079 54.050 52.037 -0.110 0.000 0.623 13 A CB -0.865 18.079 19.000 -0.095 0.000 0.818 13 A HN 0.289 nan 8.150 nan 0.000 0.443 14 A N -0.474 122.280 122.820 -0.109 0.000 1.877 14 A HA 0.000 4.320 4.320 0.000 0.000 0.216 14 A C 2.498 180.043 177.584 -0.064 0.000 1.186 14 A CA 2.812 54.798 52.037 -0.085 0.000 0.620 14 A CB -1.021 17.952 19.000 -0.045 0.000 0.822 14 A HN 0.750 nan 8.150 nan 0.000 0.443 15 R N -0.622 119.822 120.500 -0.093 0.000 2.105 15 R HA 0.113 4.453 4.340 0.000 0.000 0.239 15 R C 2.421 178.587 176.300 -0.222 0.000 1.135 15 R CA 2.234 58.214 56.100 -0.199 0.000 0.967 15 R CB -1.694 28.424 30.300 -0.303 0.000 0.861 15 R HN 0.992 nan 8.270 nan 0.000 0.442 16 A N -0.977 121.690 122.820 -0.254 0.000 2.167 16 A HA 0.415 4.735 4.320 0.000 0.000 0.214 16 A C 2.085 179.322 177.584 -0.579 0.000 1.151 16 A CA 1.145 53.009 52.037 -0.288 0.000 0.735 16 A CB -0.552 18.333 19.000 -0.191 0.000 0.802 16 A HN 1.843 nan 8.150 nan 0.000 0.467 17 G N -0.554 107.763 108.800 -0.804 0.000 2.256 17 G HA2 -0.247 3.713 3.960 0.000 0.000 0.272 17 G HA3 -0.247 3.713 3.960 0.000 0.000 0.272 17 G C -0.140 174.519 174.900 -0.401 0.000 1.076 17 G CA 0.308 44.834 45.100 -0.956 0.000 0.882 17 G HN 0.650 nan 8.290 nan 0.000 0.497 18 Q N 0.541 120.181 119.800 -0.267 0.000 2.771 18 Q HA 0.254 4.594 4.340 0.000 0.000 0.239 18 Q C 1.423 177.345 176.000 -0.131 0.000 1.231 18 Q CA -0.055 55.650 55.803 -0.164 0.000 1.056 18 Q CB 0.582 29.239 28.738 -0.135 0.000 1.284 18 Q HN 0.599 nan 8.270 nan 0.000 0.558 19 D N 0.942 121.271 120.400 -0.118 0.000 2.149 19 D HA -0.252 4.388 4.640 0.000 0.000 0.198 19 D C 0.591 176.843 176.300 -0.080 0.000 0.990 19 D CA 1.306 55.247 54.000 -0.099 0.000 0.839 19 D CB 0.287 41.035 40.800 -0.087 0.000 0.948 19 D HN 0.269 nan 8.370 nan 0.000 0.460 20 D N 0.385 120.745 120.400 -0.067 0.000 2.117 20 D HA -0.136 4.505 4.640 0.000 0.000 0.198 20 D C 1.952 178.219 176.300 -0.055 0.000 0.982 20 D CA 1.047 55.016 54.000 -0.053 0.000 0.828 20 D CB -0.236 40.539 40.800 -0.042 0.000 0.967 20 D HN 0.240 nan 8.370 nan 0.000 0.464 21 E N 0.438 120.600 120.200 -0.062 0.000 2.153 21 E HA -0.101 4.249 4.350 0.000 0.000 0.194 21 E C 2.041 178.601 176.600 -0.067 0.000 0.988 21 E CA 0.414 56.779 56.400 -0.060 0.000 0.811 21 E CB -0.135 29.526 29.700 -0.064 0.000 0.746 21 E HN 0.017 nan 8.360 nan 0.000 0.466 22 V N 0.467 120.330 119.914 -0.084 0.000 2.261 22 V HA -0.268 3.852 4.120 0.000 0.000 0.246 22 V C 2.467 178.507 176.094 -0.090 0.000 1.047 22 V CA 2.217 64.456 62.300 -0.101 0.000 1.015 22 V CB -0.474 31.277 31.823 -0.120 0.000 0.642 22 V HN 0.240 nan 8.190 nan 0.000 0.446 23 R N -0.534 119.921 120.500 -0.075 0.000 2.096 23 R HA -0.160 4.180 4.340 0.000 0.000 0.240 23 R C 2.275 178.551 176.300 -0.040 0.000 1.139 23 R CA 1.967 58.034 56.100 -0.056 0.000 0.952 23 R CB -0.445 29.828 30.300 -0.045 0.000 0.854 23 R HN 0.457 nan 8.270 nan 0.000 0.436 24 I N 0.659 121.206 120.570 -0.039 0.000 2.091 24 I HA -0.356 3.814 4.170 0.000 0.000 0.239 24 I C 2.297 178.400 176.117 -0.022 0.000 1.061 24 I CA 1.500 62.783 61.300 -0.027 0.000 1.317 24 I CB -0.326 37.657 38.000 -0.028 0.000 1.031 24 I HN 0.205 nan 8.210 nan 0.000 0.401 25 L N -0.269 120.935 121.223 -0.033 0.000 2.042 25 L HA -0.250 4.090 4.340 0.000 0.000 0.210 25 L C 2.633 179.498 176.870 -0.008 0.000 1.076 25 L CA 1.561 56.387 54.840 -0.024 0.000 0.749 25 L CB -0.316 41.719 42.059 -0.039 0.000 0.893 25 L HN 0.277 nan 8.230 nan 0.000 0.432 26 M N -1.507 118.077 119.600 -0.026 0.000 2.374 26 M HA -0.132 4.348 4.480 0.000 0.000 0.264 26 M C 2.344 178.672 176.300 0.047 0.000 1.067 26 M CA 1.325 56.631 55.300 0.010 0.000 1.103 26 M CB -0.421 32.149 32.600 -0.049 0.000 1.402 26 M HN 0.327 nan 8.290 nan 0.000 0.444 27 A N 1.432 124.263 122.820 0.019 0.000 1.840 27 A HA -0.143 4.177 4.320 0.000 0.000 0.214 27 A C 1.722 179.322 177.584 0.027 0.000 1.198 27 A CA 1.843 53.893 52.037 0.022 0.000 0.608 27 A CB -1.063 17.941 19.000 0.007 0.000 0.839 27 A HN 0.557 nan 8.150 nan 0.000 0.443 28 N N -0.933 117.779 118.700 0.020 0.000 2.192 28 N HA 0.055 4.795 4.740 0.000 0.000 0.188 28 N C 0.921 176.451 175.510 0.032 0.000 1.013 28 N CA 0.871 53.933 53.050 0.020 0.000 0.863 28 N CB -0.101 38.394 38.487 0.013 0.000 0.990 28 N HN 0.724 nan 8.380 nan 0.000 0.430 29 G N -0.446 108.385 108.800 0.052 0.000 2.157 29 G HA2 -0.070 3.890 3.960 0.000 0.000 0.118 29 G HA3 -0.070 3.890 3.960 0.000 0.000 0.118 29 G C -0.129 174.828 174.900 0.094 0.000 1.032 29 G CA -0.241 44.902 45.100 0.072 0.000 0.697 29 G HN 0.482 nan 8.290 nan 0.000 0.495 30 A N 1.377 124.256 122.820 0.099 0.000 2.524 30 A HA 0.579 4.899 4.320 0.000 0.000 0.250 30 A C -1.082 176.630 177.584 0.213 0.000 1.078 30 A CA -0.343 51.756 52.037 0.103 0.000 0.761 30 A CB 0.053 19.082 19.000 0.047 0.000 1.012 30 A HN 0.302 nan 8.150 nan 0.000 0.500 31 P HA 0.133 nan 4.420 nan 0.000 0.276 31 P C -0.856 176.650 177.300 0.344 0.000 1.243 31 P CA -0.088 63.148 63.100 0.227 0.000 0.768 31 P CB 0.299 32.064 31.700 0.109 0.000 0.856 32 F N 2.848 122.806 119.950 0.013 0.000 2.502 32 F HA 0.098 4.625 4.527 0.000 0.000 0.361 32 F C 1.783 177.599 175.800 0.026 0.000 1.157 32 F CA -0.094 57.917 58.000 0.018 0.000 1.096 32 F CB -1.139 37.871 39.000 0.017 0.000 1.141 32 F HN 0.264 nan 8.300 nan 0.000 0.579 33 T N -0.925 113.743 114.554 0.189 0.000 2.819 33 T HA 0.909 5.259 4.350 0.000 0.000 0.271 33 T C 0.130 174.897 174.700 0.111 0.000 0.986 33 T CA -0.477 61.700 62.100 0.128 0.000 0.989 33 T CB 1.983 70.908 68.868 0.094 0.000 1.396 33 T HN 0.491 nan 8.240 nan 0.000 0.597 34 T N -1.631 112.977 114.554 0.091 0.000 2.821 34 T HA 0.578 4.928 4.350 0.000 0.000 0.306 34 T C -1.376 173.374 174.700 0.084 0.000 1.313 34 T CA -0.846 61.300 62.100 0.077 0.000 1.012 34 T CB 1.519 70.421 68.868 0.058 0.000 1.298 34 T HN 0.875 nan 8.240 nan 0.000 0.502 35 D N 0.060 120.514 120.400 0.090 0.000 2.478 35 D HA 0.162 4.802 4.640 0.000 0.000 0.274 35 D C 1.725 178.147 176.300 0.203 0.000 1.234 35 D CA -0.940 53.171 54.000 0.184 0.000 1.069 35 D CB 0.032 40.996 40.800 0.273 0.000 1.113 35 D HN 0.785 nan 8.370 nan 0.000 0.571 36 W N -0.490 120.807 121.300 -0.005 0.000 2.387 36 W HA -0.069 4.591 4.660 0.000 0.000 0.272 36 W C 0.484 176.995 176.519 -0.012 0.000 1.224 36 W CA 0.294 57.636 57.345 -0.005 0.000 1.210 36 W CB -1.296 28.162 29.460 -0.004 0.000 1.125 36 W HN 0.174 nan 8.180 nan 0.000 0.572 37 L N 1.056 121.995 121.223 -0.473 0.000 2.818 37 L HA 0.425 4.765 4.340 0.000 0.000 0.243 37 L C 1.717 178.414 176.870 -0.288 0.000 1.185 37 L CA 0.372 54.896 54.840 -0.527 0.000 0.988 37 L CB -0.561 40.997 42.059 -0.836 0.000 1.292 37 L HN 0.170 nan 8.230 nan 0.000 0.519 38 G N 0.112 108.814 108.800 -0.163 0.000 2.162 38 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 38 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 38 G C 0.335 175.117 174.900 -0.198 0.000 0.976 38 G CA 0.432 45.456 45.100 -0.126 0.000 0.655 38 G HN 0.314 nan 8.290 nan 0.000 0.533 39 T N 1.784 116.213 114.554 -0.208 0.000 2.799 39 T HA 0.520 4.870 4.350 0.000 0.000 0.296 39 T C 0.846 175.531 174.700 -0.024 0.000 0.947 39 T CA 0.507 62.466 62.100 -0.235 0.000 1.141 39 T CB 1.361 70.158 68.868 -0.118 0.000 0.891 39 T HN 1.090 nan 8.240 nan 0.000 0.533 40 S N 3.368 119.148 115.700 0.132 0.000 2.745 40 S HA 0.476 4.946 4.470 0.000 0.000 0.292 40 S C -2.037 172.673 174.600 0.184 0.000 1.133 40 S CA -1.752 56.578 58.200 0.217 0.000 0.998 40 S CB 1.331 64.710 63.200 0.299 0.000 1.087 40 S HN 0.217 nan 8.310 nan 0.000 0.551 41 P HA -0.059 nan 4.420 nan 0.000 0.216 41 P C 1.538 178.860 177.300 0.038 0.000 1.150 41 P CA 0.530 63.649 63.100 0.032 0.000 0.837 41 P CB 0.000 31.665 31.700 -0.059 0.000 0.786 42 L N -1.429 119.804 121.223 0.016 0.000 2.093 42 L HA -0.151 4.189 4.340 0.000 0.000 0.208 42 L C 2.120 178.979 176.870 -0.017 0.000 1.085 42 L CA 2.016 56.829 54.840 -0.045 0.000 0.755 42 L CB -1.278 40.712 42.059 -0.116 0.000 0.904 42 L HN 0.024 nan 8.230 nan 0.000 0.435 43 H N -1.181 117.908 119.070 0.033 0.000 2.353 43 H HA -0.123 4.433 4.556 0.000 0.000 0.300 43 H C 2.133 177.515 175.328 0.090 0.000 1.090 43 H CA 2.166 58.241 56.048 0.045 0.000 1.327 43 H CB -0.195 29.590 29.762 0.038 0.000 1.383 43 H HN 0.273 nan 8.280 nan 0.000 0.508 44 L N -0.307 121.078 121.223 0.271 0.000 2.027 44 L HA -0.137 4.203 4.340 0.000 0.000 0.206 44 L C 2.772 179.859 176.870 0.363 0.000 1.074 44 L CA 0.950 55.995 54.840 0.342 0.000 0.745 44 L CB -0.525 41.662 42.059 0.213 0.000 0.898 44 L HN 0.326 nan 8.230 nan 0.000 0.433 45 A N 0.129 123.072 122.820 0.205 0.000 1.877 45 A HA -0.171 4.149 4.320 0.000 0.000 0.216 45 A C 2.515 180.159 177.584 0.100 0.000 1.186 45 A CA 1.884 54.034 52.037 0.188 0.000 0.620 45 A CB -0.798 18.245 19.000 0.073 0.000 0.822 45 A HN 0.393 nan 8.150 nan 0.000 0.443 46 A N -1.104 121.755 122.820 0.065 0.000 1.930 46 A HA -0.160 4.160 4.320 0.000 0.000 0.217 46 A C 2.195 179.845 177.584 0.110 0.000 1.175 46 A CA 1.656 53.721 52.037 0.047 0.000 0.627 46 A CB -0.514 18.498 19.000 0.020 0.000 0.815 46 A HN 0.661 nan 8.150 nan 0.000 0.443 47 Q N -1.518 118.336 119.800 0.090 0.000 2.079 47 Q HA -0.189 4.151 4.340 0.000 0.000 0.200 47 Q C 1.401 177.338 176.000 -0.106 0.000 0.974 47 Q CA 1.785 57.570 55.803 -0.029 0.000 0.840 47 Q CB -0.187 28.472 28.738 -0.133 0.000 0.898 47 Q HN 0.774 nan 8.270 nan 0.000 0.430 48 Y N -0.910 119.353 120.300 -0.062 0.000 2.546 48 Y HA 0.210 4.760 4.550 0.000 0.000 0.287 48 Y C 1.298 176.820 175.900 -0.629 0.000 1.158 48 Y CA 0.640 58.578 58.100 -0.269 0.000 1.307 48 Y CB 0.541 38.824 38.460 -0.296 0.000 1.036 48 Y HN 0.322 nan 8.280 nan 0.000 0.532 49 G N 0.251 108.671 108.800 -0.633 0.000 2.212 49 G HA2 -0.256 3.704 3.960 0.000 0.000 0.255 49 G HA3 -0.256 3.704 3.960 0.000 0.000 0.255 49 G C -0.527 174.075 174.900 -0.496 0.000 1.062 49 G CA -0.284 44.197 45.100 -1.030 0.000 0.815 49 G HN 0.430 nan 8.290 nan 0.000 0.497 50 H N -0.304 118.710 119.070 -0.093 0.000 2.908 50 H HA 0.335 4.891 4.556 0.000 0.000 0.269 50 H C 1.079 176.402 175.328 -0.008 0.000 1.303 50 H CA -0.970 55.061 56.048 -0.028 0.000 1.341 50 H CB 0.118 29.867 29.762 -0.022 0.000 1.519 50 H HN 0.253 nan 8.280 nan 0.000 0.505 51 F N 2.742 122.684 119.950 -0.013 0.000 2.069 51 F HA -0.265 4.262 4.527 0.000 0.000 0.298 51 F C 2.022 177.806 175.800 -0.025 0.000 1.113 51 F CA 1.671 59.649 58.000 -0.037 0.000 1.214 51 F CB -0.011 38.965 39.000 -0.040 0.000 0.978 51 F HN 0.310 nan 8.300 nan 0.000 0.474 52 S N -0.507 115.140 115.700 -0.088 0.000 2.368 52 S HA -0.189 4.281 4.470 0.000 0.000 0.225 52 S C 1.937 176.415 174.600 -0.204 0.000 1.030 52 S CA 1.729 59.815 58.200 -0.191 0.000 0.999 52 S CB -0.825 62.356 63.200 -0.030 0.000 0.844 52 S HN 0.493 nan 8.310 nan 0.000 0.459 53 T N 2.257 116.740 114.554 -0.118 0.000 2.674 53 T HA -0.110 4.240 4.350 0.000 0.000 0.265 53 T C 2.107 176.716 174.700 -0.152 0.000 1.039 53 T CA 1.803 63.835 62.100 -0.113 0.000 1.150 53 T CB -0.933 67.897 68.868 -0.063 0.000 0.864 53 T HN 0.424 nan 8.240 nan 0.000 0.427 54 T N 1.731 116.190 114.554 -0.158 0.000 2.607 54 T HA -0.181 4.169 4.350 0.000 0.000 0.267 54 T C 1.905 176.430 174.700 -0.292 0.000 1.049 54 T CA 1.740 63.722 62.100 -0.197 0.000 1.162 54 T CB -0.447 68.311 68.868 -0.184 0.000 0.863 54 T HN 0.515 nan 8.240 nan 0.000 0.424 55 E N 0.086 120.031 120.200 -0.425 0.000 2.086 55 E HA -0.162 4.188 4.350 0.000 0.000 0.200 55 E C 2.201 178.642 176.600 -0.264 0.000 1.012 55 E CA 1.261 57.399 56.400 -0.437 0.000 0.812 55 E CB -0.177 29.179 29.700 -0.573 0.000 0.743 55 E HN 0.235 nan 8.360 nan 0.000 0.453 56 V N 0.727 120.512 119.914 -0.216 0.000 2.407 56 V HA -0.252 3.868 4.120 0.000 0.000 0.248 56 V C 2.283 178.292 176.094 -0.141 0.000 1.055 56 V CA 1.440 63.653 62.300 -0.146 0.000 1.049 56 V CB -0.341 31.405 31.823 -0.129 0.000 0.662 56 V HN 0.315 nan 8.190 nan 0.000 0.455 57 L N -1.039 120.081 121.223 -0.171 0.000 2.027 57 L HA -0.159 4.181 4.340 0.000 0.000 0.206 57 L C 2.380 179.172 176.870 -0.130 0.000 1.074 57 L CA 1.423 56.158 54.840 -0.175 0.000 0.745 57 L CB -0.495 41.457 42.059 -0.178 0.000 0.898 57 L HN 0.272 nan 8.230 nan 0.000 0.433 58 L N -0.442 120.684 121.223 -0.163 0.000 1.989 58 L HA -0.231 4.109 4.340 0.000 0.000 0.211 58 L C 2.630 179.490 176.870 -0.017 0.000 1.071 58 L CA 1.440 56.198 54.840 -0.136 0.000 0.749 58 L CB -0.517 41.307 42.059 -0.393 0.000 0.890 58 L HN 0.210 nan 8.230 nan 0.000 0.431 59 R N -0.135 120.351 120.500 -0.023 0.000 2.377 59 R HA -0.060 4.280 4.340 0.000 0.000 0.207 59 R C 1.801 178.120 176.300 0.031 0.000 1.075 59 R CA 0.734 56.855 56.100 0.035 0.000 1.035 59 R CB -0.281 30.032 30.300 0.021 0.000 0.857 59 R HN 0.357 nan 8.270 nan 0.000 0.475 60 A N -0.037 122.794 122.820 0.018 0.000 2.220 60 A HA 0.286 4.606 4.320 0.000 0.000 0.211 60 A C 1.462 179.147 177.584 0.167 0.000 1.176 60 A CA 0.654 52.727 52.037 0.059 0.000 0.834 60 A CB 0.357 19.337 19.000 -0.033 0.000 0.868 60 A HN 0.371 nan 8.150 nan 0.000 0.488 61 G N -0.621 108.264 108.800 0.140 0.000 2.159 61 G HA2 -0.114 3.846 3.960 0.000 0.000 0.227 61 G HA3 -0.114 3.846 3.960 0.000 0.000 0.227 61 G C 0.464 175.506 174.900 0.236 0.000 0.986 61 G CA 0.394 45.594 45.100 0.167 0.000 0.651 61 G HN 1.706 nan 8.290 nan 0.000 0.523 62 V N -0.752 119.317 119.914 0.258 0.000 3.139 62 V HA 0.687 4.807 4.120 0.000 0.000 0.307 62 V C 1.198 177.376 176.094 0.139 0.000 1.095 62 V CA 0.384 62.852 62.300 0.279 0.000 1.160 62 V CB 1.417 33.291 31.823 0.085 0.000 1.003 62 V HN 1.188 nan 8.190 nan 0.000 0.489 63 S N 2.979 118.759 115.700 0.132 0.000 2.509 63 S HA 0.342 4.812 4.470 0.000 0.000 0.287 63 S C 1.457 176.067 174.600 0.016 0.000 1.248 63 S CA 0.370 58.610 58.200 0.068 0.000 1.089 63 S CB 0.535 63.779 63.200 0.072 0.000 0.900 63 S HN 1.363 nan 8.310 nan 0.000 0.496 64 R N 3.916 124.420 120.500 0.006 0.000 2.073 64 R HA -0.032 4.308 4.340 0.000 0.000 0.234 64 R C 0.878 177.144 176.300 -0.057 0.000 1.134 64 R CA 1.862 57.944 56.100 -0.029 0.000 0.952 64 R CB -1.102 29.198 30.300 -0.000 0.000 0.850 64 R HN 0.825 nan 8.270 nan 0.000 0.433 65 D N 0.512 120.898 120.400 -0.024 0.000 3.168 65 D HA 0.377 5.017 4.640 0.000 0.000 0.255 65 D C -0.611 175.699 176.300 0.016 0.000 1.314 65 D CA 0.240 54.228 54.000 -0.020 0.000 0.900 65 D CB 0.248 41.048 40.800 -0.001 0.000 1.072 65 D HN 0.618 nan 8.370 nan 0.000 0.487 66 A N 1.364 124.185 122.820 0.003 0.000 2.440 66 A HA 0.270 4.590 4.320 0.000 0.000 0.251 66 A C 0.570 178.301 177.584 0.246 0.000 1.089 66 A CA -0.219 51.886 52.037 0.114 0.000 0.779 66 A CB 0.673 19.760 19.000 0.144 0.000 1.022 66 A HN 0.071 nan 8.150 nan 0.000 0.492 67 R N 1.850 122.479 120.500 0.215 0.000 2.346 67 R HA 0.412 4.753 4.340 0.000 0.000 0.311 67 R C 0.650 176.997 176.300 0.080 0.000 0.983 67 R CA -0.088 56.125 56.100 0.188 0.000 0.880 67 R CB 1.170 31.536 30.300 0.109 0.000 1.100 67 R HN 0.924 nan 8.270 nan 0.000 0.453 68 T N -1.331 113.209 114.554 -0.023 0.000 2.793 68 T HA 0.183 4.533 4.350 0.000 0.000 0.299 68 T C 1.058 175.699 174.700 -0.099 0.000 1.038 68 T CA -0.502 61.488 62.100 -0.183 0.000 0.948 68 T CB 0.889 69.585 68.868 -0.286 0.000 1.231 68 T HN 0.434 nan 8.240 nan 0.000 0.538 69 K N 0.123 120.441 120.400 -0.137 0.000 2.525 69 K HA 0.138 4.458 4.320 0.000 0.000 0.192 69 K C 1.251 177.800 176.600 -0.086 0.000 1.029 69 K CA 0.397 56.621 56.287 -0.104 0.000 1.029 69 K CB -0.154 32.267 32.500 -0.132 0.000 0.814 69 K HN 0.537 nan 8.250 nan 0.000 0.503 70 V N -3.571 116.290 119.914 -0.087 0.000 3.176 70 V HA 0.202 4.322 4.120 0.000 0.000 0.332 70 V C -0.297 175.781 176.094 -0.027 0.000 1.414 70 V CA -0.366 61.896 62.300 -0.062 0.000 1.133 70 V CB 0.117 31.890 31.823 -0.082 0.000 1.088 70 V HN 0.106 nan 8.190 nan 0.000 0.473 71 D N 0.588 120.987 120.400 -0.003 0.000 3.076 71 D HA -0.175 4.465 4.640 0.000 0.000 0.218 71 D C 0.592 176.973 176.300 0.135 0.000 1.156 71 D CA 0.947 54.982 54.000 0.058 0.000 0.921 71 D CB -0.681 40.154 40.800 0.058 0.000 1.113 71 D HN 0.664 nan 8.370 nan 0.000 0.418 72 R N 0.415 120.980 120.500 0.108 0.000 2.490 72 R HA 0.394 4.734 4.340 0.000 0.000 0.280 72 R C 1.020 177.577 176.300 0.429 0.000 1.077 72 R CA 0.367 56.619 56.100 0.253 0.000 1.065 72 R CB 0.854 31.189 30.300 0.059 0.000 1.003 72 R HN 0.186 nan 8.270 nan 0.000 0.470 73 T N -0.593 114.264 114.554 0.504 0.000 2.937 73 T HA 0.304 4.655 4.350 0.000 0.000 0.283 73 T C -2.062 172.672 174.700 0.056 0.000 1.012 73 T CA -2.054 60.162 62.100 0.193 0.000 0.997 73 T CB 1.845 70.696 68.868 -0.028 0.000 1.136 73 T HN 0.205 nan 8.240 nan 0.000 0.551 74 P HA 0.008 nan 4.420 nan 0.000 0.218 74 P C 1.630 178.894 177.300 -0.060 0.000 1.149 74 P CA 0.192 63.171 63.100 -0.201 0.000 0.817 74 P CB -0.025 31.488 31.700 -0.311 0.000 0.785 75 L N -1.142 120.026 121.223 -0.092 0.000 2.083 75 L HA -0.187 4.154 4.340 0.000 0.000 0.209 75 L C 2.177 179.048 176.870 0.002 0.000 1.083 75 L CA 1.997 56.791 54.840 -0.076 0.000 0.752 75 L CB -1.274 40.701 42.059 -0.141 0.000 0.899 75 L HN 0.055 nan 8.230 nan 0.000 0.433 76 H N -1.669 117.431 119.070 0.050 0.000 2.319 76 H HA -0.178 4.378 4.556 0.000 0.000 0.299 76 H C 2.164 177.485 175.328 -0.011 0.000 1.092 76 H CA 1.910 58.002 56.048 0.074 0.000 1.302 76 H CB 0.020 29.825 29.762 0.072 0.000 1.373 76 H HN 0.264 nan 8.280 nan 0.000 0.497 77 M N 0.266 119.929 119.600 0.104 0.000 2.067 77 M HA -0.119 4.361 4.480 0.000 0.000 0.260 77 M C 2.767 179.049 176.300 -0.030 0.000 1.069 77 M CA 1.363 56.658 55.300 -0.007 0.000 1.117 77 M CB -1.211 31.407 32.600 0.029 0.000 1.334 77 M HN 0.358 nan 8.290 nan 0.000 0.407 78 A N 0.663 123.497 122.820 0.023 0.000 1.892 78 A HA -0.059 4.261 4.320 0.000 0.000 0.218 78 A C 2.524 180.072 177.584 -0.059 0.000 1.188 78 A CA 2.697 54.755 52.037 0.035 0.000 0.631 78 A CB -1.098 17.939 19.000 0.063 0.000 0.822 78 A HN 0.523 nan 8.150 nan 0.000 0.447 79 A N -1.141 121.693 122.820 0.025 0.000 1.877 79 A HA -0.098 4.222 4.320 0.000 0.000 0.216 79 A C 2.495 180.175 177.584 0.160 0.000 1.186 79 A CA 2.185 54.274 52.037 0.088 0.000 0.620 79 A CB -1.093 18.015 19.000 0.181 0.000 0.822 79 A HN 0.556 nan 8.150 nan 0.000 0.443 80 S N -0.576 115.229 115.700 0.174 0.000 2.370 80 S HA -0.164 4.306 4.470 0.000 0.000 0.226 80 S C 1.741 176.391 174.600 0.082 0.000 1.033 80 S CA 1.640 59.989 58.200 0.248 0.000 1.011 80 S CB -0.338 62.846 63.200 -0.027 0.000 0.852 80 S HN 0.569 nan 8.310 nan 0.000 0.457 81 E N -0.177 119.877 120.200 -0.242 0.000 2.435 81 E HA 0.144 4.494 4.350 0.000 0.000 0.195 81 E C 1.444 177.522 176.600 -0.869 0.000 1.029 81 E CA 0.663 56.736 56.400 -0.545 0.000 0.865 81 E CB -0.310 28.877 29.700 -0.854 0.000 0.833 81 E HN 0.634 nan 8.360 nan 0.000 0.510 82 G N 1.863 110.078 108.800 -0.975 0.000 2.136 82 G HA2 -0.284 3.676 3.960 0.000 0.000 0.242 82 G HA3 -0.284 3.676 3.960 0.000 0.000 0.242 82 G C -0.181 174.426 174.900 -0.489 0.000 0.989 82 G CA 0.201 44.577 45.100 -1.206 0.000 0.682 82 G HN 0.486 nan 8.290 nan 0.000 0.522 83 H N 0.276 119.203 119.070 -0.238 0.000 3.092 83 H HA 0.525 5.081 4.556 0.000 0.000 0.263 83 H C 1.822 177.093 175.328 -0.095 0.000 1.611 83 H CA 0.017 55.982 56.048 -0.138 0.000 1.457 83 H CB 0.742 30.446 29.762 -0.096 0.000 1.731 83 H HN 0.396 nan 8.280 nan 0.000 0.532 84 A N 3.099 125.923 122.820 0.007 0.000 1.908 84 A HA -0.290 4.030 4.320 0.000 0.000 0.218 84 A C 2.313 179.899 177.584 0.004 0.000 1.181 84 A CA 1.717 53.753 52.037 -0.001 0.000 0.627 84 A CB -0.240 18.757 19.000 -0.005 0.000 0.818 84 A HN 0.780 nan 8.150 nan 0.000 0.445 85 N N 0.953 119.640 118.700 -0.021 0.000 2.069 85 N HA -0.185 4.555 4.740 0.000 0.000 0.191 85 N C 1.469 177.027 175.510 0.081 0.000 1.031 85 N CA 2.045 55.044 53.050 -0.085 0.000 0.852 85 N CB -0.722 37.594 38.487 -0.285 0.000 1.018 85 N HN 0.425 nan 8.380 nan 0.000 0.423 86 I N 0.961 121.611 120.570 0.133 0.000 2.252 86 I HA -0.095 4.075 4.170 0.000 0.000 0.245 86 I C 2.418 178.580 176.117 0.076 0.000 1.102 86 I CA 0.505 61.907 61.300 0.169 0.000 1.385 86 I CB -1.128 36.942 38.000 0.117 0.000 1.064 86 I HN -0.039 nan 8.210 nan 0.000 0.414 87 V N 1.055 120.991 119.914 0.037 0.000 2.332 87 V HA -0.290 3.830 4.120 0.000 0.000 0.248 87 V C 2.599 178.632 176.094 -0.102 0.000 1.055 87 V CA 2.053 64.333 62.300 -0.034 0.000 1.038 87 V CB -0.738 31.063 31.823 -0.036 0.000 0.651 87 V HN 0.447 nan 8.190 nan 0.000 0.450 88 E N -0.208 119.953 120.200 -0.064 0.000 2.051 88 E HA -0.222 4.128 4.350 0.000 0.000 0.192 88 E C 2.288 178.881 176.600 -0.011 0.000 0.991 88 E CA 1.673 58.018 56.400 -0.093 0.000 0.799 88 E CB -0.141 29.579 29.700 0.035 0.000 0.748 88 E HN 0.377 nan 8.360 nan 0.000 0.449 89 V N 0.708 120.688 119.914 0.109 0.000 2.427 89 V HA -0.200 3.921 4.120 0.000 0.000 0.248 89 V C 2.173 178.308 176.094 0.068 0.000 1.051 89 V CA 1.417 63.809 62.300 0.152 0.000 1.048 89 V CB -0.237 31.665 31.823 0.133 0.000 0.666 89 V HN 0.326 nan 8.190 nan 0.000 0.456 90 L N -0.658 120.544 121.223 -0.034 0.000 2.046 90 L HA -0.180 4.160 4.340 0.000 0.000 0.208 90 L C 2.463 179.316 176.870 -0.028 0.000 1.077 90 L CA 1.791 56.593 54.840 -0.064 0.000 0.747 90 L CB -0.433 41.575 42.059 -0.085 0.000 0.896 90 L HN 0.337 nan 8.230 nan 0.000 0.432 91 L N -0.609 120.545 121.223 -0.116 0.000 2.056 91 L HA -0.193 4.147 4.340 0.000 0.000 0.207 91 L C 2.434 179.304 176.870 -0.000 0.000 1.078 91 L CA 1.186 55.917 54.840 -0.182 0.000 0.749 91 L CB -0.497 41.156 42.059 -0.675 0.000 0.901 91 L HN 0.189 nan 8.230 nan 0.000 0.433 92 K N -0.550 119.897 120.400 0.079 0.000 2.519 92 K HA -0.132 4.188 4.320 0.000 0.000 0.196 92 K C 0.563 177.225 176.600 0.103 0.000 1.041 92 K CA 0.858 57.250 56.287 0.175 0.000 0.954 92 K CB -0.074 32.554 32.500 0.215 0.000 0.774 92 K HN 0.412 nan 8.250 nan 0.000 0.480 93 H N -1.120 117.955 119.070 0.009 0.000 2.512 93 H HA 0.183 4.739 4.556 0.000 0.000 0.276 93 H C 0.643 175.973 175.328 0.003 0.000 1.126 93 H CA 0.286 56.337 56.048 0.005 0.000 1.060 93 H CB 0.974 30.728 29.762 -0.013 0.000 1.646 93 H HN 0.303 nan 8.280 nan 0.000 0.571 94 G N 0.311 109.167 108.800 0.094 0.000 2.137 94 G HA2 -0.213 3.747 3.960 0.000 0.000 0.237 94 G HA3 -0.213 3.747 3.960 0.000 0.000 0.237 94 G C 0.441 175.364 174.900 0.039 0.000 1.002 94 G CA 0.049 45.185 45.100 0.060 0.000 0.702 94 G HN 0.691 nan 8.290 nan 0.000 0.515 95 A N 0.055 122.888 122.820 0.022 0.000 2.440 95 A HA 0.503 4.823 4.320 0.000 0.000 0.251 95 A C 0.530 178.104 177.584 -0.016 0.000 1.089 95 A CA 0.514 52.542 52.037 -0.015 0.000 0.779 95 A CB 0.404 19.374 19.000 -0.051 0.000 1.022 95 A HN 0.571 nan 8.150 nan 0.000 0.492 96 D N 2.356 122.744 120.400 -0.020 0.000 2.363 96 D HA 0.124 4.764 4.640 0.000 0.000 0.263 96 D C 1.432 177.714 176.300 -0.030 0.000 1.258 96 D CA 0.432 54.426 54.000 -0.010 0.000 0.907 96 D CB 0.764 41.562 40.800 -0.004 0.000 1.107 96 D HN 0.417 nan 8.370 nan 0.000 0.495 97 V N 2.259 122.169 119.914 -0.008 0.000 2.594 97 V HA -0.109 4.011 4.120 0.000 0.000 0.253 97 V C 1.116 177.208 176.094 -0.003 0.000 1.069 97 V CA 1.158 63.452 62.300 -0.011 0.000 1.082 97 V CB -0.413 31.429 31.823 0.031 0.000 0.680 97 V HN 0.429 nan 8.190 nan 0.000 0.469 98 N N 1.353 120.061 118.700 0.012 0.000 2.268 98 N HA 0.379 5.119 4.740 0.000 0.000 0.204 98 N C 0.725 176.267 175.510 0.054 0.000 1.124 98 N CA 0.707 53.779 53.050 0.036 0.000 0.838 98 N CB 0.463 38.974 38.487 0.040 0.000 0.994 98 N HN 0.678 nan 8.380 nan 0.000 0.489 99 A N 1.213 124.040 122.820 0.011 0.000 2.531 99 A HA 0.107 4.427 4.320 0.000 0.000 0.236 99 A C 0.350 178.055 177.584 0.203 0.000 1.062 99 A CA 0.417 52.479 52.037 0.042 0.000 0.760 99 A CB 0.303 19.261 19.000 -0.070 0.000 0.995 99 A HN 0.133 nan 8.150 nan 0.000 0.501 100 K N 1.730 122.282 120.400 0.253 0.000 2.270 100 K HA 0.388 4.708 4.320 0.000 0.000 0.255 100 K C -0.837 175.920 176.600 0.261 0.000 0.936 100 K CA -0.826 55.634 56.287 0.288 0.000 0.809 100 K CB 1.639 34.228 32.500 0.149 0.000 1.131 100 K HN 0.850 nan 8.250 nan 0.000 0.427 101 D N 1.412 121.898 120.400 0.144 0.000 2.453 101 D HA -0.013 4.627 4.640 0.000 0.000 0.282 101 D C 1.115 177.425 176.300 0.017 0.000 1.222 101 D CA -0.409 53.612 54.000 0.035 0.000 1.079 101 D CB 0.292 41.010 40.800 -0.136 0.000 1.128 101 D HN 0.500 nan 8.370 nan 0.000 0.568 102 M N -1.091 118.507 119.600 -0.002 0.000 2.213 102 M HA -0.043 4.437 4.480 0.000 0.000 0.263 102 M C 0.875 177.134 176.300 -0.068 0.000 1.062 102 M CA 1.441 56.727 55.300 -0.024 0.000 1.105 102 M CB -0.148 32.440 32.600 -0.020 0.000 1.385 102 M HN 0.324 nan 8.290 nan 0.000 0.417 103 L N 0.307 121.486 121.223 -0.073 0.000 2.685 103 L HA 0.159 4.499 4.340 0.000 0.000 0.233 103 L C 0.270 176.995 176.870 -0.242 0.000 1.173 103 L CA -0.151 54.570 54.840 -0.198 0.000 0.961 103 L CB -0.358 41.624 42.059 -0.128 0.000 1.217 103 L HN 0.263 nan 8.230 nan 0.000 0.478 104 K N 0.143 120.461 120.400 -0.136 0.000 3.035 104 K HA -0.186 4.134 4.320 0.000 0.000 0.262 104 K C -0.188 176.335 176.600 -0.127 0.000 1.024 104 K CA 0.869 57.098 56.287 -0.098 0.000 0.748 104 K CB -1.379 31.052 32.500 -0.115 0.000 1.247 104 K HN 0.392 nan 8.250 nan 0.000 0.482 105 M N 0.525 120.049 119.600 -0.126 0.000 2.404 105 M HA 0.179 4.659 4.480 0.000 0.000 0.338 105 M C 0.850 177.302 176.300 0.253 0.000 1.150 105 M CA -0.514 54.678 55.300 -0.181 0.000 1.016 105 M CB 1.846 34.126 32.600 -0.533 0.000 1.672 105 M HN 0.195 nan 8.290 nan 0.000 0.448 106 T N -0.936 113.945 114.554 0.545 0.000 2.923 106 T HA 0.599 4.949 4.350 0.000 0.000 0.281 106 T C 1.081 176.085 174.700 0.506 0.000 0.995 106 T CA -0.463 61.938 62.100 0.501 0.000 0.985 106 T CB 1.396 70.408 68.868 0.240 0.000 1.114 106 T HN 0.690 nan 8.240 nan 0.000 0.548 107 A N 0.204 123.283 122.820 0.431 0.000 1.978 107 A HA -0.016 4.304 4.320 0.000 0.000 0.220 107 A C 2.112 179.852 177.584 0.260 0.000 1.170 107 A CA 1.561 53.834 52.037 0.392 0.000 0.636 107 A CB -1.063 18.032 19.000 0.159 0.000 0.810 107 A HN 0.797 nan 8.150 nan 0.000 0.448 108 L N -0.801 120.494 121.223 0.120 0.000 2.056 108 L HA -0.135 4.205 4.340 0.000 0.000 0.207 108 L C 2.200 179.055 176.870 -0.025 0.000 1.078 108 L CA 2.424 57.268 54.840 0.007 0.000 0.749 108 L CB -0.829 41.165 42.059 -0.107 0.000 0.901 108 L HN 0.564 nan 8.230 nan 0.000 0.433 109 H N -2.281 116.769 119.070 -0.032 0.000 2.319 109 H HA -0.206 4.350 4.556 0.000 0.000 0.299 109 H C 1.833 177.011 175.328 -0.249 0.000 1.092 109 H CA 2.601 58.524 56.048 -0.209 0.000 1.302 109 H CB -0.319 29.210 29.762 -0.388 0.000 1.373 109 H HN 0.426 nan 8.280 nan 0.000 0.497 110 W N 0.292 121.689 121.300 0.161 0.000 2.381 110 W HA -0.057 4.603 4.660 -0.000 0.000 0.301 110 W C 2.783 179.364 176.519 0.103 0.000 1.205 110 W CA 0.740 58.140 57.345 0.092 0.000 1.285 110 W CB -0.175 29.384 29.460 0.165 0.000 1.133 110 W HN 0.142 nan 8.180 nan 0.000 0.521 111 A N -0.287 122.744 122.820 0.353 0.000 2.019 111 A HA -0.144 4.176 4.320 0.000 0.000 0.219 111 A C 1.815 179.474 177.584 0.125 0.000 1.164 111 A CA 2.115 54.339 52.037 0.312 0.000 0.644 111 A CB -0.996 18.152 19.000 0.248 0.000 0.805 111 A HN 0.234 nan 8.150 nan 0.000 0.449 112 T N -0.707 113.875 114.554 0.046 0.000 2.809 112 T HA -0.064 4.286 4.350 0.000 0.000 0.260 112 T C 1.901 176.538 174.700 -0.105 0.000 1.039 112 T CA 1.423 63.500 62.100 -0.037 0.000 1.141 112 T CB -0.186 68.648 68.868 -0.057 0.000 0.869 112 T HN 0.582 nan 8.240 nan 0.000 0.437 113 E N 1.322 121.428 120.200 -0.157 0.000 2.130 113 E HA -0.192 4.158 4.350 0.000 0.000 0.196 113 E C 1.340 177.733 176.600 -0.345 0.000 0.998 113 E CA 1.379 57.606 56.400 -0.289 0.000 0.806 113 E CB -0.235 29.216 29.700 -0.414 0.000 0.738 113 E HN 0.538 nan 8.360 nan 0.000 0.459 114 H N 0.225 119.248 119.070 -0.079 0.000 2.519 114 H HA 0.251 4.807 4.556 0.000 0.000 0.289 114 H C 0.001 174.996 175.328 -0.554 0.000 1.040 114 H CA 0.420 56.294 56.048 -0.289 0.000 1.165 114 H CB -0.181 29.408 29.762 -0.288 0.000 1.462 114 H HN 0.214 nan 8.280 nan 0.000 0.555 115 N N 1.394 119.950 118.700 -0.240 0.000 2.725 115 N HA -0.189 4.551 4.740 0.000 0.000 0.249 115 N C -0.822 174.606 175.510 -0.137 0.000 1.103 115 N CA 0.357 53.305 53.050 -0.169 0.000 0.707 115 N CB -1.435 36.988 38.487 -0.107 0.000 1.043 115 N HN 0.520 nan 8.380 nan 0.000 0.553 116 H N 1.189 120.297 119.070 0.063 0.000 2.923 116 H HA 0.071 4.627 4.556 0.000 0.000 0.251 116 H C 1.482 176.830 175.328 0.034 0.000 1.741 116 H CA -0.012 56.063 56.048 0.045 0.000 1.387 116 H CB 0.503 30.296 29.762 0.051 0.000 1.740 116 H HN 0.464 nan 8.280 nan 0.000 0.544 117 Q N 1.617 121.485 119.800 0.113 0.000 2.112 117 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 117 Q C 0.970 177.015 176.000 0.074 0.000 0.987 117 Q CA 1.771 57.617 55.803 0.071 0.000 0.858 117 Q CB 0.419 29.183 28.738 0.045 0.000 0.905 117 Q HN 0.360 nan 8.270 nan 0.000 0.420 118 E N -0.506 119.740 120.200 0.077 0.000 2.153 118 E HA -0.121 4.229 4.350 0.000 0.000 0.194 118 E C 1.879 178.518 176.600 0.065 0.000 0.988 118 E CA 1.174 57.610 56.400 0.060 0.000 0.811 118 E CB -0.011 29.716 29.700 0.046 0.000 0.746 118 E HN 0.238 nan 8.360 nan 0.000 0.466 119 V N -0.301 119.660 119.914 0.079 0.000 2.591 119 V HA -0.147 3.973 4.120 0.000 0.000 0.249 119 V C 2.161 178.303 176.094 0.080 0.000 1.053 119 V CA 0.900 63.242 62.300 0.070 0.000 1.068 119 V CB -0.239 31.627 31.823 0.071 0.000 0.689 119 V HN 0.118 nan 8.190 nan 0.000 0.462 120 V N 0.191 120.157 119.914 0.087 0.000 2.358 120 V HA -0.254 3.866 4.120 0.000 0.000 0.246 120 V C 2.437 178.565 176.094 0.056 0.000 1.047 120 V CA 2.117 64.455 62.300 0.063 0.000 1.035 120 V CB -0.488 31.365 31.823 0.050 0.000 0.658 120 V HN 0.618 nan 8.190 nan 0.000 0.452 121 E N -0.276 119.960 120.200 0.059 0.000 2.072 121 E HA -0.238 4.112 4.350 0.000 0.000 0.191 121 E C 2.112 178.763 176.600 0.085 0.000 0.985 121 E CA 1.342 57.777 56.400 0.058 0.000 0.801 121 E CB -0.249 29.481 29.700 0.051 0.000 0.750 121 E HN 0.431 nan 8.360 nan 0.000 0.452 122 L N 0.987 122.272 121.223 0.104 0.000 2.042 122 L HA -0.174 4.166 4.340 0.000 0.000 0.210 122 L C 1.998 179.005 176.870 0.229 0.000 1.076 122 L CA 1.537 56.481 54.840 0.172 0.000 0.749 122 L CB -0.206 41.929 42.059 0.126 0.000 0.893 122 L HN 0.114 nan 8.230 nan 0.000 0.432 123 L N -1.069 120.231 121.223 0.128 0.000 2.056 123 L HA -0.208 4.132 4.340 0.000 0.000 0.207 123 L C 2.486 179.429 176.870 0.121 0.000 1.078 123 L CA 1.346 56.251 54.840 0.109 0.000 0.749 123 L CB -0.414 41.679 42.059 0.057 0.000 0.901 123 L HN 0.260 nan 8.230 nan 0.000 0.433 124 I N -0.435 120.186 120.570 0.084 0.000 2.361 124 I HA -0.294 3.876 4.170 0.000 0.000 0.251 124 I C 2.522 178.677 176.117 0.064 0.000 1.133 124 I CA 1.278 62.611 61.300 0.054 0.000 1.413 124 I CB -0.231 37.787 38.000 0.029 0.000 1.073 124 I HN 0.237 nan 8.210 nan 0.000 0.424 125 K N 0.124 120.579 120.400 0.091 0.000 2.103 125 K HA -0.124 4.196 4.320 0.000 0.000 0.204 125 K C 0.881 177.472 176.600 -0.014 0.000 1.052 125 K CA 1.147 57.449 56.287 0.025 0.000 0.945 125 K CB -0.055 32.447 32.500 0.002 0.000 0.722 125 K HN 0.234 nan 8.250 nan 0.000 0.443 126 Y N 0.861 121.168 120.300 0.012 0.000 2.706 126 Y HA 0.091 4.641 4.550 0.000 0.000 0.362 126 Y C 1.154 177.059 175.900 0.009 0.000 1.107 126 Y CA 0.275 58.383 58.100 0.013 0.000 1.477 126 Y CB -0.213 38.258 38.460 0.018 0.000 1.326 126 Y HN 0.262 nan 8.280 nan 0.000 0.499 127 G N -0.057 108.800 108.800 0.095 0.000 2.187 127 G HA2 -0.309 3.651 3.960 0.000 0.000 0.261 127 G HA3 -0.309 3.651 3.960 0.000 0.000 0.261 127 G C 0.575 175.511 174.900 0.059 0.000 1.000 127 G CA 0.083 45.221 45.100 0.062 0.000 0.718 127 G HN 0.748 nan 8.290 nan 0.000 0.519 128 A N -0.159 122.701 122.820 0.066 0.000 2.531 128 A HA 0.406 4.726 4.320 0.000 0.000 0.236 128 A C 0.641 178.229 177.584 0.007 0.000 1.062 128 A CA 0.494 52.552 52.037 0.035 0.000 0.760 128 A CB 0.335 19.352 19.000 0.028 0.000 0.995 128 A HN 0.377 nan 8.150 nan 0.000 0.501 129 D N 2.470 122.869 120.400 -0.000 0.000 2.338 129 D HA 0.170 4.810 4.640 0.000 0.000 0.255 129 D C 1.068 177.324 176.300 -0.073 0.000 1.237 129 D CA 0.012 54.006 54.000 -0.009 0.000 0.883 129 D CB 0.996 41.805 40.800 0.015 0.000 1.087 129 D HN 0.169 nan 8.370 nan 0.000 0.485 130 V N 3.993 123.832 119.914 -0.125 0.000 2.809 130 V HA -0.167 3.953 4.120 0.000 0.000 0.256 130 V C 0.822 176.608 176.094 -0.513 0.000 1.080 130 V CA 1.285 63.397 62.300 -0.313 0.000 1.102 130 V CB -0.586 31.018 31.823 -0.365 0.000 0.705 130 V HN 0.565 nan 8.190 nan 0.000 0.475 131 H N -0.595 118.459 119.070 -0.028 0.000 2.472 131 H HA 0.235 4.791 4.556 -0.000 0.000 0.287 131 H C 0.898 176.230 175.328 0.005 0.000 1.112 131 H CA 0.042 56.081 56.048 -0.016 0.000 1.021 131 H CB 0.086 29.835 29.762 -0.021 0.000 1.635 131 H HN 0.414 nan 8.280 nan 0.000 0.559 132 T N -1.172 113.407 114.554 0.042 0.000 2.897 132 T HA 0.228 4.578 4.350 0.000 0.000 0.294 132 T C 0.251 175.059 174.700 0.181 0.000 1.004 132 T CA -0.914 61.245 62.100 0.098 0.000 1.106 132 T CB 1.422 70.348 68.868 0.096 0.000 0.949 132 T HN 0.311 nan 8.240 nan 0.000 0.520 133 Q N 2.313 122.203 119.800 0.150 0.000 2.257 133 Q HA 0.459 4.799 4.340 0.000 0.000 0.255 133 Q C 0.484 176.511 176.000 0.046 0.000 0.920 133 Q CA -0.854 55.024 55.803 0.125 0.000 0.927 133 Q CB 1.500 30.281 28.738 0.071 0.000 1.229 133 Q HN 0.946 nan 8.270 nan 0.000 0.433 134 S N 1.391 117.054 115.700 -0.063 0.000 2.652 134 S HA 0.138 4.608 4.470 0.000 0.000 0.267 134 S C 0.907 175.374 174.600 -0.222 0.000 1.201 134 S CA -0.640 57.407 58.200 -0.255 0.000 0.996 134 S CB 0.872 63.782 63.200 -0.485 0.000 1.054 134 S HN 0.748 nan 8.310 nan 0.000 0.561 135 K N -0.845 119.322 120.400 -0.387 0.000 2.442 135 K HA -0.008 4.312 4.320 0.000 0.000 0.198 135 K C 0.025 176.314 176.600 -0.519 0.000 1.044 135 K CA 1.062 57.056 56.287 -0.488 0.000 0.948 135 K CB -0.352 31.733 32.500 -0.692 0.000 0.762 135 K HN 0.656 nan 8.250 nan 0.000 0.472 136 F N -0.684 119.211 119.950 -0.093 0.000 2.647 136 F HA 0.196 4.723 4.527 0.000 0.000 0.300 136 F C 0.393 176.162 175.800 -0.052 0.000 1.106 136 F CA -0.651 57.305 58.000 -0.072 0.000 1.313 136 F CB -0.253 38.691 39.000 -0.093 0.000 1.007 136 F HN 0.023 nan 8.300 nan 0.000 0.536 137 C N 0.376 119.713 119.300 0.062 0.000 4.358 137 C HA -0.228 4.232 4.460 0.000 0.000 0.287 137 C C 0.616 175.656 174.990 0.082 0.000 1.414 137 C CA -0.071 58.982 59.018 0.058 0.000 1.949 137 C CB -2.971 24.805 27.740 0.061 0.000 1.274 137 C HN 0.395 nan 8.230 nan 0.000 0.793 138 K N 1.254 121.704 120.400 0.083 0.000 2.185 138 K HA 0.544 4.864 4.320 0.000 0.000 0.269 138 K C 0.706 177.434 176.600 0.214 0.000 0.987 138 K CA 0.194 56.547 56.287 0.111 0.000 0.865 138 K CB 1.473 34.014 32.500 0.068 0.000 1.090 138 K HN 0.548 nan 8.250 nan 0.000 0.450 139 T N -1.447 113.242 114.554 0.225 0.000 2.881 139 T HA 0.326 4.676 4.350 0.000 0.000 0.278 139 T C 1.372 176.168 174.700 0.160 0.000 0.982 139 T CA -0.552 61.682 62.100 0.223 0.000 0.989 139 T CB 1.530 70.507 68.868 0.182 0.000 1.058 139 T HN 0.515 nan 8.240 nan 0.000 0.529 140 A N 0.386 123.166 122.820 -0.067 0.000 1.940 140 A HA 0.004 4.324 4.320 0.000 0.000 0.219 140 A C 1.900 179.497 177.584 0.022 0.000 1.176 140 A CA 1.562 53.555 52.037 -0.074 0.000 0.631 140 A CB -1.337 17.545 19.000 -0.197 0.000 0.814 140 A HN 0.890 nan 8.150 nan 0.000 0.446 141 F N 1.388 121.299 119.950 -0.064 0.000 2.120 141 F HA -0.249 4.278 4.527 -0.000 0.000 0.300 141 F C 1.829 177.623 175.800 -0.009 0.000 1.095 141 F CA 2.272 60.255 58.000 -0.028 0.000 1.249 141 F CB -0.142 38.863 39.000 0.007 0.000 0.995 141 F HN 0.264 nan 8.300 nan 0.000 0.480 142 D N 0.707 121.204 120.400 0.163 0.000 2.117 142 D HA -0.191 4.449 4.640 0.000 0.000 0.197 142 D C 2.470 178.720 176.300 -0.083 0.000 0.987 142 D CA 1.820 55.850 54.000 0.049 0.000 0.829 142 D CB -0.449 40.423 40.800 0.121 0.000 0.961 142 D HN 0.388 nan 8.370 nan 0.000 0.460 143 I N 1.401 121.934 120.570 -0.061 0.000 2.163 143 I HA -0.288 3.882 4.170 0.000 0.000 0.243 143 I C 2.645 178.672 176.117 -0.150 0.000 1.085 143 I CA 1.351 62.590 61.300 -0.102 0.000 1.347 143 I CB -0.385 37.562 38.000 -0.088 0.000 1.044 143 I HN 0.016 nan 8.210 nan 0.000 0.408 144 S N 1.181 116.767 115.700 -0.190 0.000 2.382 144 S HA -0.146 4.324 4.470 0.000 0.000 0.228 144 S C 2.034 176.476 174.600 -0.263 0.000 1.027 144 S CA 0.881 58.950 58.200 -0.220 0.000 0.991 144 S CB -0.478 62.577 63.200 -0.241 0.000 0.823 144 S HN 0.277 nan 8.310 nan 0.000 0.469 145 I N 2.862 123.217 120.570 -0.360 0.000 2.202 145 I HA -0.083 4.087 4.170 0.000 0.000 0.242 145 I C 1.834 177.849 176.117 -0.169 0.000 1.091 145 I CA 1.297 62.415 61.300 -0.303 0.000 1.368 145 I CB -1.497 36.291 38.000 -0.353 0.000 1.058 145 I HN 0.258 nan 8.210 nan 0.000 0.410 146 D N 0.938 121.252 120.400 -0.143 0.000 2.263 146 D HA -0.141 4.499 4.640 0.000 0.000 0.208 146 D C 1.530 177.770 176.300 -0.100 0.000 0.971 146 D CA 0.849 54.787 54.000 -0.104 0.000 0.867 146 D CB -0.252 40.488 40.800 -0.100 0.000 0.929 146 D HN 0.280 nan 8.370 nan 0.000 0.492 147 N N -0.616 118.016 118.700 -0.113 0.000 2.280 147 N HA 0.122 4.862 4.740 0.000 0.000 0.192 147 N C 1.132 176.590 175.510 -0.086 0.000 1.109 147 N CA 0.686 53.679 53.050 -0.095 0.000 0.855 147 N CB 0.884 39.310 38.487 -0.102 0.000 0.974 147 N HN 0.146 nan 8.380 nan 0.000 0.482 148 G N 1.211 109.952 108.800 -0.097 0.000 2.179 148 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 148 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 148 G C 0.031 174.883 174.900 -0.080 0.000 1.010 148 G CA 0.066 45.117 45.100 -0.082 0.000 0.736 148 G HN 0.390 nan 8.290 nan 0.000 0.513 149 N N 0.759 119.399 118.700 -0.099 0.000 2.767 149 N HA 0.485 5.225 4.740 0.000 0.000 0.238 149 N C 1.299 176.751 175.510 -0.097 0.000 1.083 149 N CA 0.907 53.906 53.050 -0.084 0.000 0.964 149 N CB 0.424 38.862 38.487 -0.082 0.000 1.252 149 N HN 0.623 nan 8.380 nan 0.000 0.512 150 E N 1.927 122.083 120.200 -0.072 0.000 2.338 150 E HA -0.148 4.202 4.350 0.000 0.000 0.197 150 E C 0.941 177.520 176.600 -0.034 0.000 1.007 150 E CA 1.111 57.475 56.400 -0.061 0.000 0.849 150 E CB -0.259 29.420 29.700 -0.034 0.000 0.774 150 E HN 0.566 nan 8.360 nan 0.000 0.506 151 D N -0.034 120.350 120.400 -0.028 0.000 2.149 151 D HA 0.006 4.646 4.640 0.000 0.000 0.201 151 D C 2.056 178.352 176.300 -0.007 0.000 0.972 151 D CA 0.558 54.553 54.000 -0.009 0.000 0.835 151 D CB 0.019 40.816 40.800 -0.006 0.000 0.966 151 D HN 0.406 nan 8.370 nan 0.000 0.476 152 L N 0.674 121.880 121.223 -0.028 0.000 2.131 152 L HA -0.017 4.323 4.340 0.000 0.000 0.206 152 L C 2.484 179.339 176.870 -0.026 0.000 1.087 152 L CA 0.691 55.515 54.840 -0.026 0.000 0.767 152 L CB -0.302 41.728 42.059 -0.047 0.000 0.917 152 L HN -0.046 nan 8.230 nan 0.000 0.441 153 A N 0.149 122.914 122.820 -0.091 0.000 1.948 153 A HA -0.251 4.069 4.320 0.000 0.000 0.220 153 A C 2.088 179.768 177.584 0.161 0.000 1.177 153 A CA 1.834 53.779 52.037 -0.154 0.000 0.636 153 A CB -0.417 18.375 19.000 -0.348 0.000 0.815 153 A HN 0.483 nan 8.150 nan 0.000 0.449 154 E N -0.412 119.851 120.200 0.105 0.000 2.152 154 E HA -0.102 4.248 4.350 0.000 0.000 0.192 154 E C 1.897 178.566 176.600 0.114 0.000 0.983 154 E CA 1.236 57.713 56.400 0.129 0.000 0.818 154 E CB -0.290 29.453 29.700 0.071 0.000 0.758 154 E HN 0.934 nan 8.360 nan 0.000 0.467 155 I N -1.878 118.743 120.570 0.085 0.000 3.419 155 I HA -0.001 4.169 4.170 0.000 0.000 0.286 155 I C 1.543 177.703 176.117 0.071 0.000 1.268 155 I CA 0.666 62.005 61.300 0.064 0.000 1.414 155 I CB 0.138 38.161 38.000 0.039 0.000 1.074 155 I HN -0.013 nan 8.210 nan 0.000 0.457 156 L N 1.244 122.543 121.223 0.128 0.000 2.590 156 L HA 0.176 4.516 4.340 0.000 0.000 0.227 156 L C 1.445 178.430 176.870 0.192 0.000 1.099 156 L CA -0.131 54.785 54.840 0.128 0.000 0.872 156 L CB -0.214 41.927 42.059 0.137 0.000 1.088 156 L HN 0.403 nan 8.230 nan 0.000 0.479 157 Q N 0.000 119.962 119.800 0.270 0.000 2.315 157 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 157 Q CA 0.000 55.774 55.803 -0.048 0.000 1.022 157 Q CB 0.000 28.667 28.738 -0.118 0.000 1.108 157 Q HN 0.000 nan 8.270 nan 0.000 0.481