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 3nno_1_B DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.606 176.600 0.009 0.000 1.382 1 E CA 0.000 56.406 56.400 0.010 0.000 0.976 1 E CB 0.000 29.705 29.700 0.008 0.000 0.812 2 D N -0.154 120.253 120.400 0.011 0.000 2.668 2 D HA 0.588 5.228 4.640 0.000 0.000 0.249 2 D C -2.218 174.088 176.300 0.010 0.000 1.150 2 D CA -1.462 52.543 54.000 0.009 0.000 1.090 2 D CB -0.456 40.350 40.800 0.009 0.000 1.244 2 D HN -0.075 nan 8.370 nan 0.000 0.636 3 P HA 0.208 nan 4.420 nan 0.000 0.268 3 P C -1.959 175.349 177.300 0.014 0.000 1.205 3 P CA -0.735 62.370 63.100 0.008 0.000 0.771 3 P CB 0.294 31.996 31.700 0.004 0.000 0.858 4 P HA 0.084 nan 4.420 nan 0.000 0.262 4 P C -0.824 176.496 177.300 0.033 0.000 1.339 4 P CA 0.289 63.402 63.100 0.023 0.000 0.706 4 P CB 0.195 31.905 31.700 0.017 0.000 1.424 5 A N -0.622 122.218 122.820 0.034 0.000 2.410 5 A HA 0.480 4.800 4.320 0.000 0.000 0.289 5 A C 0.500 178.103 177.584 0.030 0.000 1.200 5 A CA -0.690 51.379 52.037 0.054 0.000 0.751 5 A CB -0.591 18.458 19.000 0.082 0.000 1.161 5 A HN 0.583 nan 8.150 nan 0.000 0.459 6 c N 0.948 119.561 118.600 0.021 0.000 2.740 6 c HA 0.451 5.022 4.570 0.000 0.000 0.399 6 c C 1.798 175.886 174.090 -0.004 0.000 1.257 6 c CA 0.616 56.943 56.329 -0.004 0.000 1.844 6 c CB -0.927 41.571 42.510 -0.020 0.000 2.682 6 c HN 2.564 nan 8.230 nan 0.000 0.661 7 G N 0.919 109.700 108.800 -0.031 0.000 2.189 7 G HA2 -0.175 3.785 3.960 0.000 0.000 0.267 7 G HA3 -0.175 3.785 3.960 0.000 0.000 0.267 7 G C 0.375 175.236 174.900 -0.065 0.000 0.975 7 G CA 0.712 45.778 45.100 -0.056 0.000 0.644 7 G HN 2.218 nan 8.290 nan 0.000 0.537 8 S N -0.729 114.945 115.700 -0.044 0.000 3.356 8 S HA -0.205 4.265 4.470 0.000 0.000 0.376 8 S C 0.612 175.166 174.600 -0.077 0.000 0.924 8 S CA 1.094 59.264 58.200 -0.050 0.000 1.316 8 S CB -1.085 62.079 63.200 -0.059 0.000 0.922 8 S HN 0.894 nan 8.310 nan 0.000 0.553 9 I N 1.505 122.051 120.570 -0.040 0.000 2.428 9 I HA 0.219 4.389 4.170 0.000 0.000 0.289 9 I C 0.695 176.795 176.117 -0.028 0.000 1.019 9 I CA -0.772 60.506 61.300 -0.037 0.000 1.351 9 I CB 1.105 39.135 38.000 0.051 0.000 1.412 9 I HN 0.094 nan 8.210 nan 0.000 0.513 10 V N 8.231 128.086 119.914 -0.098 0.000 2.455 10 V HA 0.163 4.283 4.120 0.000 0.000 0.273 10 V C -2.076 174.133 176.094 0.192 0.000 1.045 10 V CA -1.462 60.826 62.300 -0.020 0.000 0.976 10 V CB 0.391 32.094 31.823 -0.200 0.000 0.993 10 V HN 0.590 nan 8.190 nan 0.000 0.475 11 P HA 0.277 nan 4.420 nan 0.000 0.272 11 P C 0.775 178.114 177.300 0.065 0.000 1.223 11 P CA -0.393 62.784 63.100 0.128 0.000 0.784 11 P CB 0.724 32.457 31.700 0.054 0.000 0.923 12 R N 1.391 121.850 120.500 -0.068 0.000 2.115 12 R HA -0.230 4.111 4.340 0.000 0.000 0.239 12 R C 2.093 178.037 176.300 -0.594 0.000 1.133 12 R CA 1.910 57.717 56.100 -0.488 0.000 0.935 12 R CB -0.522 29.600 30.300 -0.296 0.000 0.853 12 R HN 0.403 nan 8.270 nan 0.000 0.433 13 R N 0.505 120.837 120.500 -0.280 0.000 2.105 13 R HA -0.158 4.182 4.340 0.000 0.000 0.239 13 R C 2.208 178.422 176.300 -0.143 0.000 1.135 13 R CA 1.514 57.492 56.100 -0.203 0.000 0.967 13 R CB -0.190 30.046 30.300 -0.107 0.000 0.861 13 R HN 0.376 nan 8.270 nan 0.000 0.442 14 E N -0.086 120.074 120.200 -0.067 0.000 2.150 14 E HA -0.162 4.188 4.350 0.000 0.000 0.193 14 E C 0.893 177.582 176.600 0.149 0.000 0.985 14 E CA 1.105 57.534 56.400 0.049 0.000 0.814 14 E CB 0.022 29.780 29.700 0.098 0.000 0.752 14 E HN 0.595 nan 8.360 nan 0.000 0.466 15 W N 0.604 121.966 121.300 0.104 0.000 3.388 15 W HA 0.278 4.939 4.660 0.000 0.000 0.324 15 W C -0.641 175.912 176.519 0.057 0.000 1.250 15 W CA -0.280 57.131 57.345 0.110 0.000 1.809 15 W CB -0.264 29.306 29.460 0.183 0.000 1.083 15 W HN -0.108 nan 8.180 nan 0.000 0.685 16 R N 0.721 121.148 120.500 -0.121 0.000 3.209 16 R HA -0.147 4.193 4.340 0.000 0.000 0.252 16 R C 0.069 176.203 176.300 -0.277 0.000 0.958 16 R CA 0.873 56.882 56.100 -0.151 0.000 0.651 16 R CB -2.279 28.019 30.300 -0.004 0.000 1.142 16 R HN 0.259 nan 8.270 nan 0.000 0.441 17 A N 1.937 124.366 122.820 -0.651 0.000 2.328 17 A HA 0.485 4.805 4.320 0.000 0.000 0.284 17 A C 0.778 178.174 177.584 -0.313 0.000 1.160 17 A CA -0.661 50.938 52.037 -0.731 0.000 0.818 17 A CB 0.543 18.704 19.000 -1.399 0.000 1.087 17 A HN 0.265 nan 8.150 nan 0.000 0.504 18 L N 1.652 122.793 121.223 -0.137 0.000 2.593 18 L HA 0.064 4.404 4.340 0.000 0.000 0.287 18 L C 1.290 178.116 176.870 -0.073 0.000 1.243 18 L CA 0.654 55.455 54.840 -0.065 0.000 0.890 18 L CB -0.880 41.180 42.059 0.001 0.000 1.134 18 L HN 0.852 nan 8.230 nan 0.000 0.502 19 A N 3.404 126.191 122.820 -0.056 0.000 2.511 19 A HA 0.215 4.535 4.320 0.000 0.000 0.242 19 A C 0.715 178.290 177.584 -0.014 0.000 1.069 19 A CA 0.033 52.043 52.037 -0.046 0.000 0.763 19 A CB 0.080 19.058 19.000 -0.036 0.000 1.001 19 A HN 0.757 nan 8.150 nan 0.000 0.498 20 S N 0.718 116.412 115.700 -0.011 0.000 2.565 20 S HA 0.261 4.731 4.470 0.000 0.000 0.276 20 S C 0.359 174.967 174.600 0.014 0.000 1.326 20 S CA -0.375 57.833 58.200 0.014 0.000 1.045 20 S CB 0.211 63.418 63.200 0.012 0.000 0.918 20 S HN 0.614 nan 8.310 nan 0.000 0.505 21 E N 2.676 122.890 120.200 0.024 0.000 2.869 21 E HA 0.183 4.533 4.350 0.000 0.000 0.207 21 E C -0.570 176.040 176.600 0.017 0.000 0.986 21 E CA -0.186 56.225 56.400 0.018 0.000 1.131 21 E CB 0.050 29.763 29.700 0.021 0.000 1.098 21 E HN 0.486 nan 8.360 nan 0.000 0.459 22 c N 0.143 118.752 118.600 0.014 0.000 2.405 22 c HA 0.442 5.012 4.570 0.000 0.000 0.365 22 c C 1.609 175.700 174.090 0.002 0.000 1.233 22 c CA -0.452 55.879 56.329 0.004 0.000 2.230 22 c CB 0.858 43.367 42.510 -0.002 0.000 2.443 22 c HN 0.459 nan 8.230 nan 0.000 0.556 23 R N -0.574 119.924 120.500 -0.003 0.000 2.576 23 R HA 0.103 4.443 4.340 0.000 0.000 0.237 23 R C 0.013 176.314 176.300 0.001 0.000 0.917 23 R CA -0.125 55.976 56.100 0.001 0.000 1.002 23 R CB 0.231 30.531 30.300 0.001 0.000 1.428 23 R HN 0.730 nan 8.270 nan 0.000 0.603 24 E N 1.985 122.181 120.200 -0.007 0.000 2.366 24 E HA 0.042 4.392 4.350 0.000 0.000 0.266 24 E C -0.340 176.265 176.600 0.008 0.000 1.015 24 E CA 0.447 56.844 56.400 -0.004 0.000 0.906 24 E CB 0.868 30.557 29.700 -0.018 0.000 0.979 24 E HN 0.055 nan 8.360 nan 0.000 0.443 25 R N 1.676 122.186 120.500 0.018 0.000 2.607 25 R HA 0.463 4.803 4.340 0.000 0.000 0.261 25 R C -0.652 175.675 176.300 0.045 0.000 1.051 25 R CA -0.917 55.203 56.100 0.034 0.000 1.110 25 R CB 0.648 30.969 30.300 0.036 0.000 1.158 25 R HN 0.255 nan 8.270 nan 0.000 0.543 26 L N 0.020 121.284 121.223 0.068 0.000 2.322 26 L HA 0.241 4.582 4.340 0.000 0.000 0.281 26 L C -0.263 176.659 176.870 0.087 0.000 1.014 26 L CA 0.071 54.963 54.840 0.088 0.000 0.815 26 L CB 2.051 44.184 42.059 0.124 0.000 1.247 26 L HN 0.524 nan 8.230 nan 0.000 0.421 27 T N 5.444 120.046 114.554 0.080 0.000 2.776 27 T HA 0.311 4.661 4.350 0.000 0.000 0.292 27 T C 0.211 174.955 174.700 0.074 0.000 0.921 27 T CA -0.433 61.707 62.100 0.066 0.000 1.038 27 T CB -0.434 68.464 68.868 0.051 0.000 0.910 27 T HN 0.518 nan 8.240 nan 0.000 0.536 28 R N 5.727 126.267 120.500 0.067 0.000 2.340 28 R HA 0.425 4.765 4.340 0.000 0.000 0.300 28 R C -2.129 174.194 176.300 0.037 0.000 1.069 28 R CA -1.520 54.616 56.100 0.059 0.000 0.984 28 R CB 0.312 30.642 30.300 0.049 0.000 1.003 28 R HN 0.540 nan 8.270 nan 0.000 0.459 29 P HA 0.217 nan 4.420 nan 0.000 0.294 29 P C -0.586 176.751 177.300 0.062 0.000 1.294 29 P CA -0.567 62.554 63.100 0.034 0.000 0.827 29 P CB 1.374 33.084 31.700 0.016 0.000 0.992 30 V N 4.049 124.018 119.914 0.092 0.000 2.686 30 V HA 0.285 4.405 4.120 0.000 0.000 0.295 30 V C 1.993 178.157 176.094 0.115 0.000 1.057 30 V CA -0.327 62.055 62.300 0.137 0.000 1.012 30 V CB 1.482 33.429 31.823 0.208 0.000 1.006 30 V HN 0.678 nan 8.190 nan 0.000 0.477 31 R N 1.987 122.542 120.500 0.091 0.000 2.175 31 R HA 0.124 4.464 4.340 0.000 0.000 0.202 31 R C -0.355 175.912 176.300 -0.054 0.000 1.018 31 R CA 0.362 56.426 56.100 -0.059 0.000 1.029 31 R CB 0.242 30.360 30.300 -0.304 0.000 0.959 31 R HN 0.629 nan 8.270 nan 0.000 0.480 32 Y N -0.211 120.261 120.300 0.286 0.000 2.420 32 Y HA 0.436 4.986 4.550 0.000 0.000 0.334 32 Y C -0.443 175.649 175.900 0.320 0.000 1.094 32 Y CA -0.835 57.468 58.100 0.338 0.000 1.126 32 Y CB 2.248 40.964 38.460 0.427 0.000 1.217 32 Y HN -0.326 nan 8.280 nan 0.000 0.462 33 V N 3.989 124.206 119.914 0.504 0.000 2.380 33 V HA 0.322 4.442 4.120 0.000 0.000 0.286 33 V C -0.827 175.472 176.094 0.341 0.000 1.015 33 V CA -0.892 61.638 62.300 0.382 0.000 0.834 33 V CB 1.390 33.420 31.823 0.344 0.000 1.009 33 V HN 0.536 nan 8.190 nan 0.000 0.428 34 V N 5.853 125.935 119.914 0.282 0.000 2.465 34 V HA 0.444 4.564 4.120 0.000 0.000 0.279 34 V C 0.086 176.280 176.094 0.167 0.000 1.045 34 V CA -0.511 61.907 62.300 0.196 0.000 0.938 34 V CB 1.740 33.674 31.823 0.185 0.000 0.986 34 V HN 0.534 nan 8.190 nan 0.000 0.467 35 V N 5.036 125.041 119.914 0.150 0.000 2.417 35 V HA 0.653 4.773 4.120 0.000 0.000 0.291 35 V C 0.254 176.411 176.094 0.105 0.000 1.024 35 V CA 0.008 62.390 62.300 0.137 0.000 0.861 35 V CB 1.901 33.769 31.823 0.075 0.000 0.985 35 V HN 1.116 nan 8.190 nan 0.000 0.436 36 S N 3.858 119.633 115.700 0.126 0.000 2.810 36 S HA 0.828 5.298 4.470 0.000 0.000 0.315 36 S C -0.914 173.835 174.600 0.250 0.000 1.138 36 S CA -0.741 57.564 58.200 0.175 0.000 0.889 36 S CB 2.279 65.555 63.200 0.126 0.000 1.236 36 S HN 0.949 nan 8.310 nan 0.000 0.548 37 H N -2.077 117.102 119.070 0.182 0.000 2.894 37 H HA 0.608 5.164 4.556 0.000 0.000 0.368 37 H C 0.253 175.675 175.328 0.156 0.000 1.181 37 H CA -0.647 55.522 56.048 0.202 0.000 1.146 37 H CB 0.812 30.763 29.762 0.315 0.000 1.839 37 H HN 0.479 nan 8.280 nan 0.000 0.557 38 T N 1.082 115.668 114.554 0.052 0.000 2.942 38 T HA 0.203 4.553 4.350 0.000 0.000 0.265 38 T C 1.311 175.912 174.700 -0.165 0.000 1.062 38 T CA 1.988 64.081 62.100 -0.011 0.000 1.139 38 T CB -0.719 68.127 68.868 -0.038 0.000 0.883 38 T HN 1.034 nan 8.240 nan 0.000 0.468 39 A N 0.093 122.585 122.820 -0.546 0.000 2.860 39 A HA -0.041 4.279 4.320 0.000 0.000 0.267 39 A C 0.831 178.255 177.584 -0.268 0.000 1.421 39 A CA 1.124 52.831 52.037 -0.550 0.000 0.831 39 A CB -1.993 16.789 19.000 -0.364 0.000 1.041 39 A HN 0.705 nan 8.150 nan 0.000 0.623 40 G N -1.148 107.517 108.800 -0.224 0.000 3.008 40 G HA2 0.672 4.632 3.960 0.000 0.000 0.181 40 G HA3 0.672 4.632 3.960 0.000 0.000 0.181 40 G C 0.157 174.944 174.900 -0.189 0.000 1.309 40 G CA 0.338 45.327 45.100 -0.185 0.000 1.009 40 G HN 1.061 nan 8.290 nan 0.000 0.584 41 S N -0.409 115.171 115.700 -0.201 0.000 2.592 41 S HA 0.440 4.910 4.470 0.000 0.000 0.271 41 S C -0.199 174.265 174.600 -0.226 0.000 1.326 41 S CA -0.450 57.578 58.200 -0.286 0.000 1.024 41 S CB 0.780 63.815 63.200 -0.275 0.000 0.921 41 S HN 0.777 nan 8.310 nan 0.000 0.527 42 H N -1.744 117.264 119.070 -0.103 0.000 2.530 42 H HA 0.807 5.363 4.556 0.000 0.000 0.342 42 H C -0.052 175.250 175.328 -0.044 0.000 1.312 42 H CA -1.226 54.787 56.048 -0.058 0.000 1.376 42 H CB 0.409 30.155 29.762 -0.026 0.000 1.692 42 H HN 0.851 nan 8.280 nan 0.000 0.622 43 c N 0.100 118.773 118.600 0.122 0.000 3.171 43 c HA 0.466 5.036 4.570 0.000 0.000 0.336 43 c C -0.688 173.458 174.090 0.094 0.000 1.198 43 c CA -0.586 55.774 56.329 0.051 0.000 1.319 43 c CB 1.730 44.221 42.510 -0.031 0.000 1.682 43 c HN 1.097 nan 8.230 nan 0.000 0.497 44 D N 0.267 120.715 120.400 0.079 0.000 2.562 44 D HA 0.207 4.848 4.640 0.000 0.000 0.246 44 D C 0.201 176.540 176.300 0.065 0.000 1.347 44 D CA 0.379 54.428 54.000 0.082 0.000 0.800 44 D CB 0.157 41.010 40.800 0.089 0.000 1.111 44 D HN 0.973 nan 8.370 nan 0.000 0.508 45 T N -3.556 111.032 114.554 0.057 0.000 2.916 45 T HA 0.538 4.888 4.350 0.000 0.000 0.292 45 T C -2.312 172.435 174.700 0.078 0.000 1.055 45 T CA -1.852 60.283 62.100 0.058 0.000 1.009 45 T CB 2.626 71.520 68.868 0.044 0.000 1.118 45 T HN -0.423 nan 8.240 nan 0.000 0.497 46 P HA 0.008 nan 4.420 nan 0.000 0.218 46 P C 1.608 178.984 177.300 0.126 0.000 1.149 46 P CA 1.329 64.517 63.100 0.146 0.000 0.817 46 P CB -0.190 31.580 31.700 0.117 0.000 0.785 47 A N 0.181 123.048 122.820 0.079 0.000 1.877 47 A HA -0.186 4.134 4.320 0.000 0.000 0.216 47 A C 2.398 180.002 177.584 0.034 0.000 1.186 47 A CA 2.394 54.467 52.037 0.060 0.000 0.620 47 A CB -1.591 17.435 19.000 0.044 0.000 0.822 47 A HN 0.339 nan 8.150 nan 0.000 0.443 48 S N -1.521 114.190 115.700 0.017 0.000 2.428 48 S HA -0.129 4.341 4.470 0.000 0.000 0.230 48 S C 1.858 176.420 174.600 -0.064 0.000 1.014 48 S CA 1.246 59.436 58.200 -0.017 0.000 0.957 48 S CB -0.999 62.193 63.200 -0.013 0.000 0.784 48 S HN 0.532 nan 8.310 nan 0.000 0.499 49 c N 1.597 120.155 118.600 -0.069 0.000 2.475 49 c HA 0.424 4.994 4.570 0.000 0.000 0.279 49 c C 3.267 177.057 174.090 -0.500 0.000 1.322 49 c CA 0.285 56.471 56.329 -0.238 0.000 1.734 49 c CB -1.422 41.011 42.510 -0.129 0.000 2.005 49 c HN 0.763 nan 8.230 nan 0.000 0.495 50 A N 0.103 122.785 122.820 -0.231 0.000 1.877 50 A HA -0.251 4.069 4.320 0.000 0.000 0.216 50 A C 2.064 179.617 177.584 -0.052 0.000 1.186 50 A CA 2.105 54.089 52.037 -0.088 0.000 0.620 50 A CB -0.728 18.396 19.000 0.207 0.000 0.822 50 A HN 0.544 nan 8.150 nan 0.000 0.443 51 Q N -0.718 119.061 119.800 -0.034 0.000 2.135 51 Q HA -0.239 4.102 4.340 0.000 0.000 0.204 51 Q C 2.118 178.069 176.000 -0.082 0.000 0.981 51 Q CA 2.372 58.162 55.803 -0.023 0.000 0.856 51 Q CB -0.361 28.366 28.738 -0.020 0.000 0.902 51 Q HN 0.660 nan 8.270 nan 0.000 0.425 52 Q N -0.746 118.952 119.800 -0.169 0.000 2.049 52 Q HA 0.078 4.418 4.340 0.000 0.000 0.198 52 Q C 1.883 177.721 176.000 -0.269 0.000 0.971 52 Q CA 1.808 57.489 55.803 -0.203 0.000 0.833 52 Q CB -0.690 27.917 28.738 -0.218 0.000 0.896 52 Q HN 0.427 nan 8.270 nan 0.000 0.434 53 A N 0.180 122.721 122.820 -0.465 0.000 1.940 53 A HA -0.286 4.034 4.320 0.000 0.000 0.219 53 A C 2.062 179.419 177.584 -0.378 0.000 1.176 53 A CA 1.835 53.465 52.037 -0.678 0.000 0.631 53 A CB -0.666 17.517 19.000 -1.362 0.000 0.814 53 A HN 0.541 nan 8.150 nan 0.000 0.446 54 Q N -0.444 119.322 119.800 -0.057 0.000 2.084 54 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 54 Q C 1.964 178.023 176.000 0.098 0.000 0.978 54 Q CA 1.784 57.726 55.803 0.232 0.000 0.844 54 Q CB -0.206 28.662 28.738 0.217 0.000 0.898 54 Q HN 0.861 nan 8.270 nan 0.000 0.426 55 N N -0.630 118.068 118.700 -0.003 0.000 2.120 55 N HA -0.160 4.580 4.740 0.000 0.000 0.188 55 N C 1.864 177.368 175.510 -0.011 0.000 1.024 55 N CA 1.194 54.236 53.050 -0.012 0.000 0.852 55 N CB -0.044 38.408 38.487 -0.057 0.000 1.003 55 N HN 0.143 nan 8.380 nan 0.000 0.424 56 V N 0.622 120.491 119.914 -0.074 0.000 2.453 56 V HA -0.190 3.930 4.120 0.000 0.000 0.247 56 V C 2.154 178.152 176.094 -0.160 0.000 1.048 56 V CA 1.546 63.775 62.300 -0.118 0.000 1.049 56 V CB -0.342 31.389 31.823 -0.152 0.000 0.672 56 V HN 0.319 nan 8.190 nan 0.000 0.457 57 Q N 0.208 119.988 119.800 -0.033 0.000 2.084 57 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 57 Q C 2.450 178.519 176.000 0.115 0.000 0.978 57 Q CA 2.231 58.093 55.803 0.097 0.000 0.844 57 Q CB -0.288 28.643 28.738 0.321 0.000 0.898 57 Q HN 0.780 nan 8.270 nan 0.000 0.426 58 S N -0.490 115.276 115.700 0.111 0.000 2.368 58 S HA -0.222 4.249 4.470 0.000 0.000 0.225 58 S C 1.872 176.525 174.600 0.088 0.000 1.030 58 S CA 1.282 59.538 58.200 0.092 0.000 0.999 58 S CB -0.623 62.628 63.200 0.085 0.000 0.844 58 S HN 0.640 nan 8.310 nan 0.000 0.459 59 Y N 1.688 121.971 120.300 -0.028 0.000 2.128 59 Y HA -0.147 4.403 4.550 0.000 0.000 0.284 59 Y C 2.230 178.122 175.900 -0.013 0.000 1.154 59 Y CA 2.270 60.351 58.100 -0.032 0.000 1.149 59 Y CB -0.967 37.470 38.460 -0.039 0.000 0.976 59 Y HN 0.550 nan 8.280 nan 0.000 0.505 60 H N -2.057 116.870 119.070 -0.239 0.000 2.423 60 H HA -0.088 4.469 4.556 0.000 0.000 0.297 60 H C 2.084 177.208 175.328 -0.340 0.000 1.075 60 H CA 1.057 56.835 56.048 -0.450 0.000 1.342 60 H CB 0.294 30.015 29.762 -0.070 0.000 1.395 60 H HN 0.263 nan 8.280 nan 0.000 0.530 61 V N 0.431 120.338 119.914 -0.012 0.000 2.403 61 V HA -0.097 4.024 4.120 0.000 0.000 0.239 61 V C 2.269 178.324 176.094 -0.065 0.000 1.041 61 V CA 0.995 63.300 62.300 0.008 0.000 1.051 61 V CB -0.133 31.732 31.823 0.070 0.000 0.704 61 V HN 0.295 nan 8.190 nan 0.000 0.472 62 R N 0.640 121.104 120.500 -0.060 0.000 2.075 62 R HA -0.097 4.243 4.340 0.000 0.000 0.232 62 R C 2.013 178.239 176.300 -0.124 0.000 1.126 62 R CA 1.651 57.713 56.100 -0.063 0.000 0.963 62 R CB -0.381 29.906 30.300 -0.022 0.000 0.858 62 R HN 0.502 nan 8.270 nan 0.000 0.435 63 N N 0.233 118.796 118.700 -0.227 0.000 2.333 63 N HA -0.034 4.706 4.740 0.000 0.000 0.183 63 N C 1.540 176.815 175.510 -0.393 0.000 1.030 63 N CA 0.663 53.537 53.050 -0.294 0.000 0.867 63 N CB -0.225 38.056 38.487 -0.343 0.000 1.027 63 N HN -0.005 nan 8.380 nan 0.000 0.435 64 L N 0.511 121.348 121.223 -0.643 0.000 2.478 64 L HA 0.231 4.571 4.340 0.000 0.000 0.223 64 L C 1.069 177.642 176.870 -0.495 0.000 1.140 64 L CA 0.690 55.088 54.840 -0.738 0.000 0.842 64 L CB -1.208 39.997 42.059 -1.423 0.000 0.953 64 L HN 0.417 nan 8.230 nan 0.000 0.452 65 G N -2.267 106.347 108.800 -0.309 0.000 2.198 65 G HA2 -0.274 3.687 3.960 0.000 0.000 0.260 65 G HA3 -0.274 3.687 3.960 0.000 0.000 0.260 65 G C 0.014 174.962 174.900 0.080 0.000 1.025 65 G CA 0.035 45.080 45.100 -0.092 0.000 0.769 65 G HN 0.134 nan 8.290 nan 0.000 0.507 66 W N -1.006 120.249 121.300 -0.075 0.000 2.183 66 W HA 0.510 5.170 4.660 0.000 0.000 0.348 66 W C 1.954 178.457 176.519 -0.027 0.000 1.257 66 W CA -0.981 56.327 57.345 -0.062 0.000 1.324 66 W CB -0.187 29.219 29.460 -0.090 0.000 1.144 66 W HN 0.543 nan 8.180 nan 0.000 0.622 67 c N -1.383 117.348 118.600 0.219 0.000 2.456 67 c HA 0.097 4.667 4.570 0.000 0.000 0.279 67 c C 0.234 174.396 174.090 0.120 0.000 1.427 67 c CA 0.564 56.962 56.329 0.115 0.000 1.778 67 c CB -1.244 41.297 42.510 0.052 0.000 1.842 67 c HN 0.575 nan 8.230 nan 0.000 0.531 68 D N -2.172 118.337 120.400 0.182 0.000 2.755 68 D HA 0.220 4.861 4.640 0.000 0.000 0.277 68 D C -0.998 175.483 176.300 0.301 0.000 1.261 68 D CA -0.397 53.715 54.000 0.187 0.000 0.759 68 D CB 1.393 42.263 40.800 0.115 0.000 1.279 68 D HN 0.055 nan 8.370 nan 0.000 0.420 69 V N 2.021 122.121 119.914 0.310 0.000 2.726 69 V HA 0.247 4.367 4.120 0.000 0.000 0.304 69 V C 1.660 177.957 176.094 0.337 0.000 1.115 69 V CA 1.799 64.326 62.300 0.377 0.000 1.264 69 V CB 0.733 32.718 31.823 0.268 0.000 0.867 69 V HN 0.728 nan 8.190 nan 0.000 0.498 70 G N 5.871 114.975 108.800 0.507 0.000 2.462 70 G HA2 -0.166 3.794 3.960 0.000 0.000 0.220 70 G HA3 -0.166 3.794 3.960 0.000 0.000 0.220 70 G C 0.279 175.051 174.900 -0.214 0.000 1.121 70 G CA 0.627 45.709 45.100 -0.029 0.000 0.758 70 G HN 0.729 nan 8.290 nan 0.000 0.559 71 Y N -0.097 120.303 120.300 0.167 0.000 2.335 71 Y HA 0.312 4.862 4.550 0.000 0.000 0.323 71 Y C 1.479 177.282 175.900 -0.161 0.000 1.224 71 Y CA -1.125 56.964 58.100 -0.019 0.000 1.241 71 Y CB 0.726 39.176 38.460 -0.016 0.000 1.235 71 Y HN -0.133 nan 8.280 nan 0.000 0.492 72 N N 0.920 119.529 118.700 -0.152 0.000 2.142 72 N HA -0.071 4.670 4.740 0.000 0.000 0.186 72 N C -0.737 174.164 175.510 -1.015 0.000 1.023 72 N CA 1.366 54.087 53.050 -0.549 0.000 0.852 72 N CB 0.066 38.256 38.487 -0.496 0.000 0.998 72 N HN 0.378 nan 8.380 nan 0.000 0.424 73 F N -0.380 119.501 119.950 -0.114 0.000 2.613 73 F HA 0.484 5.011 4.527 0.000 0.000 0.310 73 F C -0.787 174.940 175.800 -0.122 0.000 1.085 73 F CA -0.917 57.002 58.000 -0.135 0.000 0.945 73 F CB 1.388 40.243 39.000 -0.241 0.000 1.298 73 F HN -0.316 nan 8.300 nan 0.000 0.455 74 L N 3.613 124.881 121.223 0.076 0.000 2.365 74 L HA 0.605 4.945 4.340 0.000 0.000 0.273 74 L C -0.911 175.936 176.870 -0.038 0.000 1.000 74 L CA -0.442 54.358 54.840 -0.066 0.000 0.819 74 L CB 1.799 43.768 42.059 -0.151 0.000 1.284 74 L HN 0.329 nan 8.230 nan 0.000 0.418 75 I N 1.644 122.099 120.570 -0.191 0.000 2.404 75 I HA 0.549 4.719 4.170 0.000 0.000 0.293 75 I C 0.592 176.640 176.117 -0.116 0.000 0.992 75 I CA -0.331 60.826 61.300 -0.240 0.000 1.149 75 I CB 1.468 39.049 38.000 -0.698 0.000 1.315 75 I HN 0.638 nan 8.210 nan 0.000 0.446 76 G N 3.593 112.423 108.800 0.050 0.000 2.437 76 G HA2 0.360 4.320 3.960 0.000 0.000 0.319 76 G HA3 0.360 4.320 3.960 0.000 0.000 0.319 76 G C 0.312 175.257 174.900 0.075 0.000 1.158 76 G CA -0.326 44.827 45.100 0.088 0.000 0.899 76 G HN 0.732 nan 8.290 nan 0.000 0.502 77 E N -0.088 120.179 120.200 0.113 0.000 2.482 77 E HA -0.087 4.263 4.350 0.000 0.000 0.196 77 E C 1.209 177.862 176.600 0.089 0.000 1.047 77 E CA 0.516 56.985 56.400 0.116 0.000 0.869 77 E CB 0.301 30.091 29.700 0.151 0.000 0.836 77 E HN 0.665 nan 8.360 nan 0.000 0.520 78 D N 0.044 120.501 120.400 0.094 0.000 2.392 78 D HA -0.066 4.574 4.640 0.000 0.000 0.228 78 D C 1.216 177.551 176.300 0.059 0.000 1.003 78 D CA 0.809 54.859 54.000 0.084 0.000 0.917 78 D CB -0.388 40.481 40.800 0.115 0.000 0.890 78 D HN 0.140 nan 8.370 nan 0.000 0.532 79 G N 0.048 108.876 108.800 0.048 0.000 2.221 79 G HA2 -0.257 3.703 3.960 0.000 0.000 0.265 79 G HA3 -0.257 3.703 3.960 0.000 0.000 0.265 79 G C -0.092 174.793 174.900 -0.025 0.000 1.041 79 G CA 0.515 45.620 45.100 0.010 0.000 0.807 79 G HN 0.440 nan 8.290 nan 0.000 0.502 80 L N -1.125 120.084 121.223 -0.023 0.000 2.303 80 L HA 0.755 5.095 4.340 0.000 0.000 0.266 80 L C 0.315 177.066 176.870 -0.199 0.000 1.011 80 L CA -1.477 53.275 54.840 -0.146 0.000 0.818 80 L CB 2.176 44.082 42.059 -0.255 0.000 1.326 80 L HN -0.088 nan 8.230 nan 0.000 0.435 81 V N 1.021 120.756 119.914 -0.299 0.000 2.370 81 V HA 0.294 4.414 4.120 0.000 0.000 0.283 81 V C -1.001 174.894 176.094 -0.333 0.000 1.023 81 V CA -0.512 61.651 62.300 -0.229 0.000 0.857 81 V CB 1.077 32.785 31.823 -0.193 0.000 0.985 81 V HN 0.373 nan 8.190 nan 0.000 0.443 82 Y N 2.598 122.863 120.300 -0.058 0.000 2.383 82 Y HA 0.283 4.833 4.550 0.000 0.000 0.344 82 Y C 0.833 176.787 175.900 0.091 0.000 0.986 82 Y CA -0.368 57.686 58.100 -0.076 0.000 1.175 82 Y CB 0.801 39.012 38.460 -0.414 0.000 1.152 82 Y HN 0.664 nan 8.280 nan 0.000 0.511 83 E N 2.839 123.257 120.200 0.363 0.000 2.493 83 E HA 0.138 4.489 4.350 0.000 0.000 0.255 83 E C 0.344 177.145 176.600 0.335 0.000 0.999 83 E CA 0.190 56.797 56.400 0.344 0.000 0.934 83 E CB 0.453 30.343 29.700 0.317 0.000 0.940 83 E HN 0.941 nan 8.360 nan 0.000 0.473 84 G N 4.326 113.122 108.800 -0.006 0.000 3.387 84 G HA2 0.013 3.974 3.960 0.000 0.000 0.195 84 G HA3 0.013 3.974 3.960 0.000 0.000 0.195 84 G C 0.793 175.653 174.900 -0.068 0.000 1.853 84 G CA -0.314 44.825 45.100 0.065 0.000 0.879 84 G HN 0.568 nan 8.290 nan 0.000 0.651 85 R N 0.155 120.552 120.500 -0.170 0.000 2.148 85 R HA 0.182 4.522 4.340 0.000 0.000 0.227 85 R C 1.462 177.583 176.300 -0.298 0.000 1.103 85 R CA 0.774 56.774 56.100 -0.167 0.000 0.983 85 R CB -0.475 29.758 30.300 -0.112 0.000 0.874 85 R HN 0.789 nan 8.270 nan 0.000 0.451 86 G N -0.363 108.010 108.800 -0.711 0.000 2.660 86 G HA2 -0.292 3.668 3.960 0.000 0.000 0.215 86 G HA3 -0.292 3.668 3.960 0.000 0.000 0.215 86 G C 0.041 174.650 174.900 -0.485 0.000 1.345 86 G CA -0.070 44.539 45.100 -0.818 0.000 0.877 86 G HN 0.402 nan 8.290 nan 0.000 0.549 87 W N 0.075 121.436 121.300 0.102 0.000 2.467 87 W HA 0.103 4.763 4.660 0.000 0.000 0.275 87 W C 2.477 179.048 176.519 0.087 0.000 1.239 87 W CA 0.765 58.216 57.345 0.176 0.000 1.266 87 W CB 0.035 29.611 29.460 0.194 0.000 1.112 87 W HN 0.434 nan 8.180 nan 0.000 0.576 88 N N -0.614 118.231 118.700 0.242 0.000 2.368 88 N HA 0.048 4.788 4.740 0.000 0.000 0.178 88 N C 0.110 175.676 175.510 0.095 0.000 1.076 88 N CA 0.644 53.792 53.050 0.164 0.000 0.889 88 N CB 0.399 38.967 38.487 0.135 0.000 1.040 88 N HN -0.112 nan 8.380 nan 0.000 0.463 89 I N 2.034 122.633 120.570 0.049 0.000 2.321 89 I HA 0.144 4.314 4.170 0.000 0.000 0.291 89 I C 0.780 176.910 176.117 0.021 0.000 0.998 89 I CA -1.151 60.163 61.300 0.022 0.000 1.227 89 I CB 1.035 39.034 38.000 -0.002 0.000 1.368 89 I HN -0.090 nan 8.210 nan 0.000 0.466 90 K N 4.185 124.604 120.400 0.032 0.000 2.550 90 K HA 0.108 4.428 4.320 0.000 0.000 0.280 90 K C 0.548 177.160 176.600 0.020 0.000 0.987 90 K CA 0.272 56.583 56.287 0.040 0.000 1.048 90 K CB 0.539 33.048 32.500 0.015 0.000 0.879 90 K HN 0.865 nan 8.250 nan 0.000 0.491 91 G N 1.597 110.451 108.800 0.090 0.000 2.510 91 G HA2 0.559 4.519 3.960 0.000 0.000 0.280 91 G HA3 0.559 4.519 3.960 0.000 0.000 0.280 91 G C -1.010 173.863 174.900 -0.045 0.000 1.386 91 G CA -0.234 44.941 45.100 0.125 0.000 1.047 91 G HN 0.727 nan 8.290 nan 0.000 0.527 92 A N -0.878 121.884 122.820 -0.095 0.000 3.307 92 A HA 0.592 4.912 4.320 0.000 0.000 0.289 92 A C -0.160 177.202 177.584 -0.371 0.000 1.138 92 A CA -0.021 51.742 52.037 -0.457 0.000 0.860 92 A CB -0.284 18.168 19.000 -0.913 0.000 1.318 92 A HN 0.982 nan 8.150 nan 0.000 0.551 93 H N -2.520 116.425 119.070 -0.208 0.000 3.734 93 H HA 0.606 5.162 4.556 0.000 0.000 0.253 93 H C 0.732 176.018 175.328 -0.071 0.000 1.072 93 H CA 0.652 56.629 56.048 -0.119 0.000 1.147 93 H CB 0.787 30.564 29.762 0.025 0.000 1.495 93 H HN 0.585 nan 8.280 nan 0.000 0.588 94 A N 1.088 123.703 122.820 -0.342 0.000 2.568 94 A HA 0.665 4.985 4.320 0.000 0.000 0.287 94 A C 1.063 178.654 177.584 0.012 0.000 0.967 94 A CA 0.138 52.122 52.037 -0.089 0.000 1.004 94 A CB -0.400 18.543 19.000 -0.095 0.000 1.233 94 A HN 0.921 nan 8.150 nan 0.000 0.513 95 G N 0.755 109.528 108.800 -0.045 0.000 2.877 95 G HA2 -0.177 3.783 3.960 0.000 0.000 0.279 95 G HA3 -0.177 3.783 3.960 0.000 0.000 0.279 95 G C -1.136 173.763 174.900 -0.002 0.000 1.431 95 G CA -0.113 44.986 45.100 -0.002 0.000 0.883 95 G HN 0.238 nan 8.290 nan 0.000 0.547 96 P HA -0.054 nan 4.420 nan 0.000 0.217 96 P C 1.820 179.086 177.300 -0.057 0.000 1.151 96 P CA 2.418 65.495 63.100 -0.040 0.000 0.828 96 P CB -0.241 31.438 31.700 -0.034 0.000 0.788 97 T N -1.868 112.657 114.554 -0.049 0.000 2.759 97 T HA -0.144 4.206 4.350 0.000 0.000 0.269 97 T C 1.161 175.601 174.700 -0.432 0.000 1.042 97 T CA 1.530 63.481 62.100 -0.248 0.000 1.140 97 T CB -0.656 68.041 68.868 -0.285 0.000 0.864 97 T HN 0.265 nan 8.240 nan 0.000 0.455 98 W N 0.534 121.777 121.300 -0.095 0.000 2.873 98 W HA 0.376 5.036 4.660 0.000 0.000 0.282 98 W C 1.939 178.393 176.519 -0.109 0.000 1.118 98 W CA -0.861 56.422 57.345 -0.103 0.000 1.480 98 W CB -0.251 29.146 29.460 -0.106 0.000 0.954 98 W HN 0.178 nan 8.180 nan 0.000 0.591 99 N N 1.323 120.029 118.700 0.010 0.000 2.104 99 N HA -0.157 4.584 4.740 0.000 0.000 0.190 99 N C -1.177 174.350 175.510 0.028 0.000 1.024 99 N CA 1.399 54.387 53.050 -0.103 0.000 0.853 99 N CB -0.964 37.406 38.487 -0.195 0.000 1.008 99 N HN -0.010 nan 8.380 nan 0.000 0.424 100 P HA 0.041 nan 4.420 nan 0.000 0.249 100 P C 0.264 177.619 177.300 0.092 0.000 1.229 100 P CA 0.836 63.960 63.100 0.039 0.000 0.788 100 P CB -0.245 31.453 31.700 -0.004 0.000 1.072 101 I N -5.126 115.529 120.570 0.141 0.000 3.658 101 I HA 0.491 4.661 4.170 0.000 0.000 0.328 101 I C -0.328 176.030 176.117 0.401 0.000 1.567 101 I CA -0.445 60.992 61.300 0.228 0.000 1.078 101 I CB 0.419 38.522 38.000 0.171 0.000 1.267 101 I HN -0.336 nan 8.210 nan 0.000 0.495 102 S N 0.967 116.892 115.700 0.375 0.000 2.533 102 S HA 0.631 5.101 4.470 0.000 0.000 0.271 102 S C -0.964 173.870 174.600 0.390 0.000 1.143 102 S CA -0.383 58.093 58.200 0.459 0.000 0.891 102 S CB 2.133 65.667 63.200 0.557 0.000 1.105 102 S HN 0.157 nan 8.310 nan 0.000 0.468 103 I N 2.558 123.334 120.570 0.344 0.000 2.365 103 I HA 0.523 4.694 4.170 0.000 0.000 0.291 103 I C 0.809 176.984 176.117 0.097 0.000 1.004 103 I CA 0.072 61.512 61.300 0.233 0.000 1.311 103 I CB 1.043 39.236 38.000 0.321 0.000 1.401 103 I HN 0.661 nan 8.210 nan 0.000 0.491 104 G N 7.601 116.205 108.800 -0.326 0.000 2.417 104 G HA2 0.671 4.631 3.960 0.000 0.000 0.320 104 G HA3 0.671 4.631 3.960 0.000 0.000 0.320 104 G C -0.763 174.033 174.900 -0.174 0.000 1.204 104 G CA -0.472 44.289 45.100 -0.566 0.000 0.923 104 G HN 0.655 nan 8.290 nan 0.000 0.466 105 I N -0.202 120.368 120.570 -0.000 0.000 2.509 105 I HA 0.809 4.979 4.170 0.000 0.000 0.293 105 I C -0.518 175.590 176.117 -0.015 0.000 1.020 105 I CA -0.889 60.433 61.300 0.037 0.000 1.088 105 I CB 2.546 40.608 38.000 0.103 0.000 1.267 105 I HN 0.359 nan 8.210 nan 0.000 0.430 106 S N 5.312 120.890 115.700 -0.204 0.000 2.500 106 S HA 0.641 5.111 4.470 0.000 0.000 0.301 106 S C -0.910 173.655 174.600 -0.060 0.000 1.092 106 S CA -0.527 57.522 58.200 -0.252 0.000 1.030 106 S CB 0.818 63.355 63.200 -1.106 0.000 1.031 106 S HN 0.501 nan 8.310 nan 0.000 0.483 107 F N 3.875 123.804 119.950 -0.035 0.000 2.427 107 F HA 0.369 4.896 4.527 0.000 0.000 0.352 107 F C 0.941 176.846 175.800 0.176 0.000 1.100 107 F CA -0.549 57.501 58.000 0.083 0.000 1.191 107 F CB 0.944 39.981 39.000 0.061 0.000 1.128 107 F HN 0.302 nan 8.300 nan 0.000 0.533 108 M N 3.969 123.708 119.600 0.230 0.000 2.193 108 M HA 0.428 4.908 4.480 0.000 0.000 0.342 108 M C 0.388 176.812 176.300 0.206 0.000 1.413 108 M CA 0.200 55.569 55.300 0.116 0.000 1.191 108 M CB 0.035 32.617 32.600 -0.030 0.000 1.633 108 M HN 0.881 nan 8.290 nan 0.000 0.458 109 G N 2.550 111.379 108.800 0.049 0.000 2.369 109 G HA2 -0.036 3.924 3.960 0.000 0.000 0.295 109 G HA3 -0.036 3.924 3.960 0.000 0.000 0.295 109 G C -2.132 172.487 174.900 -0.468 0.000 1.298 109 G CA -0.979 44.019 45.100 -0.169 0.000 0.940 109 G HN 0.598 nan 8.290 nan 0.000 0.536 110 N N -0.741 117.606 118.700 -0.587 0.000 2.442 110 N HA 0.597 5.337 4.740 0.000 0.000 0.274 110 N C -1.005 174.256 175.510 -0.416 0.000 1.002 110 N CA -0.802 52.004 53.050 -0.406 0.000 0.910 110 N CB 1.035 39.385 38.487 -0.229 0.000 1.244 110 N HN 0.459 nan 8.380 nan 0.000 0.492 111 Y N 2.958 123.502 120.300 0.406 0.000 2.774 111 Y HA 0.289 4.839 4.550 0.000 0.000 0.305 111 Y C 1.242 177.158 175.900 0.027 0.000 1.067 111 Y CA -0.412 57.757 58.100 0.116 0.000 1.304 111 Y CB 0.282 38.753 38.460 0.018 0.000 1.209 111 Y HN 0.542 nan 8.280 nan 0.000 0.543 112 M N 0.508 120.178 119.600 0.117 0.000 2.160 112 M HA -0.036 4.445 4.480 0.000 0.000 0.264 112 M C 1.127 177.452 176.300 0.041 0.000 1.073 112 M CA 1.902 57.237 55.300 0.059 0.000 1.142 112 M CB 0.160 32.795 32.600 0.058 0.000 1.358 112 M HN 0.120 nan 8.290 nan 0.000 0.422 113 N N -0.611 118.108 118.700 0.032 0.000 2.184 113 N HA 0.183 4.923 4.740 0.000 0.000 0.206 113 N C -0.425 175.100 175.510 0.025 0.000 1.151 113 N CA 0.127 53.190 53.050 0.021 0.000 0.878 113 N CB 0.768 39.261 38.487 0.010 0.000 1.014 113 N HN 0.247 nan 8.380 nan 0.000 0.512 114 R N 0.134 120.663 120.500 0.048 0.000 2.740 114 R HA 0.527 4.867 4.340 0.000 0.000 0.282 114 R C -0.971 175.453 176.300 0.206 0.000 0.969 114 R CA -0.623 55.519 56.100 0.070 0.000 0.918 114 R CB 2.841 33.123 30.300 -0.030 0.000 1.175 114 R HN -0.198 nan 8.270 nan 0.000 0.464 115 V N 3.545 123.539 119.914 0.134 0.000 2.612 115 V HA 0.419 4.539 4.120 0.000 0.000 0.301 115 V C -2.141 174.004 176.094 0.086 0.000 1.046 115 V CA -2.319 60.032 62.300 0.085 0.000 0.946 115 V CB 2.138 33.967 31.823 0.011 0.000 1.003 115 V HN 0.658 nan 8.190 nan 0.000 0.459 116 P HA 0.350 nan 4.420 nan 0.000 0.278 116 P C -2.717 174.601 177.300 0.030 0.000 1.238 116 P CA -1.655 61.426 63.100 -0.032 0.000 0.794 116 P CB 0.026 31.622 31.700 -0.173 0.000 0.955 117 P HA 0.079 nan 4.420 nan 0.000 0.268 117 P C -2.021 175.314 177.300 0.059 0.000 1.208 117 P CA -1.203 61.929 63.100 0.053 0.000 0.777 117 P CB -0.437 31.297 31.700 0.056 0.000 0.875 118 P HA -0.144 nan 4.420 nan 0.000 0.219 118 P C 1.533 178.863 177.300 0.051 0.000 1.146 118 P CA 1.524 64.655 63.100 0.052 0.000 0.808 118 P CB -0.210 31.511 31.700 0.034 0.000 0.779 119 R N -0.218 120.306 120.500 0.041 0.000 2.120 119 R HA -0.034 4.306 4.340 0.000 0.000 0.234 119 R C 2.025 178.343 176.300 0.030 0.000 1.123 119 R CA 1.599 57.716 56.100 0.028 0.000 0.975 119 R CB -1.414 28.900 30.300 0.023 0.000 0.866 119 R HN 0.053 nan 8.270 nan 0.000 0.446 120 A N 1.575 124.430 122.820 0.059 0.000 1.872 120 A HA -0.028 4.292 4.320 0.000 0.000 0.214 120 A C 2.121 179.776 177.584 0.119 0.000 1.187 120 A CA 0.815 52.887 52.037 0.057 0.000 0.614 120 A CB -0.293 18.777 19.000 0.117 0.000 0.826 120 A HN 0.211 nan 8.150 nan 0.000 0.442 121 L N -0.337 121.010 121.223 0.206 0.000 2.046 121 L HA -0.074 4.266 4.340 0.000 0.000 0.208 121 L C 2.481 179.421 176.870 0.116 0.000 1.077 121 L CA 1.834 56.846 54.840 0.286 0.000 0.747 121 L CB -1.140 41.075 42.059 0.260 0.000 0.896 121 L HN 0.397 nan 8.230 nan 0.000 0.432 122 R N -0.827 119.697 120.500 0.041 0.000 2.080 122 R HA -0.178 4.162 4.340 0.000 0.000 0.236 122 R C 2.272 178.544 176.300 -0.048 0.000 1.137 122 R CA 1.582 57.668 56.100 -0.024 0.000 0.943 122 R CB -0.414 29.875 30.300 -0.017 0.000 0.846 122 R HN 0.377 nan 8.270 nan 0.000 0.431 123 A N 0.446 123.240 122.820 -0.043 0.000 1.948 123 A HA -0.232 4.088 4.320 0.000 0.000 0.220 123 A C 2.290 179.812 177.584 -0.104 0.000 1.177 123 A CA 2.057 54.045 52.037 -0.082 0.000 0.636 123 A CB -0.858 18.084 19.000 -0.097 0.000 0.815 123 A HN 0.535 nan 8.150 nan 0.000 0.449 124 A N -1.297 121.484 122.820 -0.066 0.000 1.872 124 A HA -0.145 4.175 4.320 0.000 0.000 0.214 124 A C 2.134 179.676 177.584 -0.070 0.000 1.187 124 A CA 1.692 53.716 52.037 -0.023 0.000 0.614 124 A CB -0.513 18.631 19.000 0.240 0.000 0.826 124 A HN 0.593 nan 8.150 nan 0.000 0.442 125 Q N -0.555 119.147 119.800 -0.164 0.000 2.079 125 Q HA -0.186 4.155 4.340 0.000 0.000 0.200 125 Q C 2.191 178.094 176.000 -0.160 0.000 0.974 125 Q CA 1.528 57.173 55.803 -0.263 0.000 0.840 125 Q CB -0.208 28.305 28.738 -0.375 0.000 0.898 125 Q HN 0.725 nan 8.270 nan 0.000 0.430 126 N N 0.709 119.333 118.700 -0.126 0.000 2.061 126 N HA -0.212 4.528 4.740 0.000 0.000 0.193 126 N C 1.621 177.069 175.510 -0.103 0.000 1.030 126 N CA 1.244 54.233 53.050 -0.102 0.000 0.856 126 N CB -0.328 38.107 38.487 -0.087 0.000 1.023 126 N HN 0.255 nan 8.380 nan 0.000 0.424 127 L N -0.083 121.068 121.223 -0.121 0.000 2.079 127 L HA -0.087 4.253 4.340 0.000 0.000 0.210 127 L C 2.011 178.844 176.870 -0.062 0.000 1.081 127 L CA 1.334 56.093 54.840 -0.134 0.000 0.752 127 L CB -0.664 41.240 42.059 -0.259 0.000 0.896 127 L HN 0.144 nan 8.230 nan 0.000 0.433 128 L N -0.108 121.050 121.223 -0.108 0.000 2.005 128 L HA -0.087 4.253 4.340 0.000 0.000 0.207 128 L C 2.760 179.489 176.870 -0.236 0.000 1.072 128 L CA 2.002 56.720 54.840 -0.203 0.000 0.744 128 L CB -1.795 40.113 42.059 -0.253 0.000 0.895 128 L HN 0.367 nan 8.230 nan 0.000 0.433 129 A N -1.196 121.538 122.820 -0.142 0.000 1.892 129 A HA -0.342 3.978 4.320 0.000 0.000 0.218 129 A C 2.567 180.069 177.584 -0.137 0.000 1.188 129 A CA 2.079 54.054 52.037 -0.104 0.000 0.631 129 A CB -1.551 17.405 19.000 -0.072 0.000 0.822 129 A HN 0.638 nan 8.150 nan 0.000 0.447 130 c N -0.312 118.210 118.600 -0.131 0.000 2.422 130 c HA 0.125 4.695 4.570 0.000 0.000 0.286 130 c C 2.711 176.607 174.090 -0.324 0.000 1.412 130 c CA 0.817 57.057 56.329 -0.148 0.000 1.786 130 c CB -1.783 40.689 42.510 -0.063 0.000 1.835 130 c HN 0.586 nan 8.230 nan 0.000 0.533 131 G N 0.540 109.086 108.800 -0.422 0.000 2.394 131 G HA2 -0.034 3.926 3.960 0.000 0.000 0.215 131 G HA3 -0.034 3.926 3.960 0.000 0.000 0.215 131 G C 1.665 176.218 174.900 -0.579 0.000 1.165 131 G CA 1.268 45.845 45.100 -0.873 0.000 0.784 131 G HN 0.458 nan 8.290 nan 0.000 0.535 132 V N 1.751 121.465 119.914 -0.332 0.000 2.229 132 V HA -0.098 4.022 4.120 0.000 0.000 0.243 132 V C 3.347 179.332 176.094 -0.182 0.000 1.042 132 V CA 2.016 64.204 62.300 -0.187 0.000 1.000 132 V CB -1.174 30.615 31.823 -0.057 0.000 0.637 132 V HN 0.453 nan 8.190 nan 0.000 0.446 133 A N -0.166 122.558 122.820 -0.161 0.000 1.896 133 A HA -0.306 4.014 4.320 0.000 0.000 0.220 133 A C 2.190 179.681 177.584 -0.154 0.000 1.206 133 A CA 2.568 54.528 52.037 -0.128 0.000 0.647 133 A CB -0.870 18.065 19.000 -0.109 0.000 0.828 133 A HN 0.443 nan 8.150 nan 0.000 0.455 134 L N -1.389 119.692 121.223 -0.236 0.000 2.187 134 L HA 0.032 4.372 4.340 0.000 0.000 0.213 134 L C 1.869 178.607 176.870 -0.219 0.000 1.100 134 L CA 1.934 56.620 54.840 -0.256 0.000 0.765 134 L CB -0.399 41.393 42.059 -0.445 0.000 0.904 134 L HN 0.872 nan 8.230 nan 0.000 0.437 135 G N -2.890 105.776 108.800 -0.224 0.000 2.141 135 G HA2 -0.282 3.679 3.960 0.000 0.000 0.231 135 G HA3 -0.282 3.679 3.960 0.000 0.000 0.231 135 G C 1.036 175.843 174.900 -0.156 0.000 0.984 135 G CA 0.549 45.560 45.100 -0.148 0.000 0.660 135 G HN 0.642 nan 8.290 nan 0.000 0.525 136 A N -0.802 121.848 122.820 -0.284 0.000 2.072 136 A HA 0.654 4.974 4.320 0.000 0.000 0.216 136 A C 1.085 178.590 177.584 -0.133 0.000 1.156 136 A CA 0.943 52.845 52.037 -0.226 0.000 0.701 136 A CB 0.156 18.872 19.000 -0.474 0.000 0.816 136 A HN 0.681 nan 8.150 nan 0.000 0.458 137 L N 0.037 121.141 121.223 -0.199 0.000 2.346 137 L HA 0.389 4.729 4.340 0.000 0.000 0.276 137 L C -0.109 176.751 176.870 -0.016 0.000 1.006 137 L CA -0.922 53.865 54.840 -0.088 0.000 0.817 137 L CB 1.853 43.792 42.059 -0.200 0.000 1.272 137 L HN 0.184 nan 8.230 nan 0.000 0.421 138 R N 0.808 121.339 120.500 0.052 0.000 2.502 138 R HA -0.054 4.286 4.340 0.000 0.000 0.292 138 R C 1.442 177.829 176.300 0.145 0.000 0.998 138 R CA 0.309 56.453 56.100 0.073 0.000 1.056 138 R CB 0.638 30.977 30.300 0.064 0.000 0.939 138 R HN 0.824 nan 8.270 nan 0.000 0.411 139 S N 2.339 118.099 115.700 0.100 0.000 2.407 139 S HA -0.264 4.206 4.470 0.000 0.000 0.235 139 S C 0.796 175.491 174.600 0.159 0.000 1.036 139 S CA 1.639 59.914 58.200 0.125 0.000 1.013 139 S CB -0.479 62.759 63.200 0.063 0.000 0.820 139 S HN 0.841 nan 8.310 nan 0.000 0.476 140 N N 1.056 119.823 118.700 0.111 0.000 3.131 140 N HA 0.308 5.048 4.740 0.000 0.000 0.312 140 N C -0.309 175.250 175.510 0.081 0.000 1.433 140 N CA -1.032 52.059 53.050 0.068 0.000 1.141 140 N CB -0.396 38.102 38.487 0.018 0.000 1.431 140 N HN 0.636 nan 8.380 nan 0.000 0.523 141 Y N -1.091 119.287 120.300 0.130 0.000 2.379 141 Y HA 0.393 4.943 4.550 0.000 0.000 0.337 141 Y C -0.061 175.943 175.900 0.174 0.000 1.238 141 Y CA -1.059 57.090 58.100 0.081 0.000 1.405 141 Y CB 0.725 39.208 38.460 0.038 0.000 1.310 141 Y HN 0.143 nan 8.280 nan 0.000 0.569 142 E N 2.073 122.411 120.200 0.229 0.000 2.187 142 E HA 0.510 4.860 4.350 0.000 0.000 0.268 142 E C -1.413 175.439 176.600 0.420 0.000 0.896 142 E CA -1.063 55.477 56.400 0.233 0.000 0.766 142 E CB 2.477 32.249 29.700 0.119 0.000 1.142 142 E HN 0.532 nan 8.360 nan 0.000 0.408 143 V N 4.018 124.192 119.914 0.434 0.000 2.427 143 V HA 0.311 4.431 4.120 0.000 0.000 0.286 143 V C -0.065 176.267 176.094 0.397 0.000 1.034 143 V CA -0.461 62.133 62.300 0.491 0.000 0.893 143 V CB 1.321 33.513 31.823 0.616 0.000 0.982 143 V HN 0.547 nan 8.190 nan 0.000 0.452 144 K N 2.561 123.162 120.400 0.334 0.000 2.328 144 K HA 0.631 4.951 4.320 0.000 0.000 0.246 144 K C 0.071 176.821 176.600 0.249 0.000 0.955 144 K CA -0.651 55.778 56.287 0.237 0.000 0.817 144 K CB 2.474 34.980 32.500 0.010 0.000 1.208 144 K HN 0.813 nan 8.250 nan 0.000 0.432 145 G N -0.143 108.846 108.800 0.315 0.000 2.420 145 G HA2 0.048 4.008 3.960 0.000 0.000 0.284 145 G HA3 0.048 4.008 3.960 0.000 0.000 0.284 145 G C 0.629 175.593 174.900 0.107 0.000 1.177 145 G CA -0.106 45.127 45.100 0.222 0.000 0.841 145 G HN 0.879 nan 8.290 nan 0.000 0.527 146 H N 1.525 120.571 119.070 -0.040 0.000 2.289 146 H HA -0.222 4.334 4.556 0.000 0.000 0.294 146 H C 2.595 177.836 175.328 -0.145 0.000 1.095 146 H CA 1.884 57.891 56.048 -0.068 0.000 1.256 146 H CB 0.273 30.036 29.762 0.001 0.000 1.359 146 H HN 0.584 nan 8.280 nan 0.000 0.487 147 R N 0.522 120.903 120.500 -0.197 0.000 2.293 147 R HA -0.098 4.242 4.340 0.000 0.000 0.219 147 R C 0.448 176.623 176.300 -0.209 0.000 1.091 147 R CA 1.542 57.461 56.100 -0.302 0.000 1.004 147 R CB -0.138 29.903 30.300 -0.431 0.000 0.865 147 R HN 0.373 nan 8.270 nan 0.000 0.469 148 D N 0.495 120.814 120.400 -0.134 0.000 2.363 148 D HA 0.036 4.676 4.640 0.000 0.000 0.226 148 D C 1.147 177.344 176.300 -0.171 0.000 1.020 148 D CA 0.410 54.360 54.000 -0.083 0.000 0.892 148 D CB 0.774 41.582 40.800 0.012 0.000 0.900 148 D HN 0.130 nan 8.370 nan 0.000 0.531 149 V N -0.987 118.781 119.914 -0.243 0.000 3.221 149 V HA 0.121 4.241 4.120 0.000 0.000 0.254 149 V C 0.035 176.007 176.094 -0.203 0.000 1.586 149 V CA 0.134 62.182 62.300 -0.421 0.000 1.074 149 V CB 1.472 32.689 31.823 -1.010 0.000 0.912 149 V HN -0.035 nan 8.190 nan 0.000 0.426 150 Q N 0.916 120.633 119.800 -0.139 0.000 2.421 150 Q HA 0.405 4.745 4.340 0.000 0.000 0.280 150 Q C -2.865 173.046 176.000 -0.148 0.000 1.085 150 Q CA -1.840 53.912 55.803 -0.084 0.000 0.807 150 Q CB 3.230 31.954 28.738 -0.023 0.000 1.405 150 Q HN 0.082 nan 8.270 nan 0.000 0.419 151 P HA 0.154 nan 4.420 nan 0.000 0.288 151 P C -0.906 176.309 177.300 -0.142 0.000 1.363 151 P CA 0.049 63.084 63.100 -0.107 0.000 0.837 151 P CB 0.903 32.571 31.700 -0.054 0.000 0.981 152 T N 2.149 116.584 114.554 -0.198 0.000 2.831 152 T HA 0.207 4.557 4.350 0.000 0.000 0.333 152 T C 0.413 174.987 174.700 -0.211 0.000 1.684 152 T CA -0.567 61.409 62.100 -0.206 0.000 1.049 152 T CB 0.548 69.218 68.868 -0.331 0.000 1.518 152 T HN 0.090 nan 8.240 nan 0.000 0.491 153 L N 1.971 123.112 121.223 -0.136 0.000 2.554 153 L HA 0.232 4.572 4.340 0.000 0.000 0.226 153 L C 1.557 178.309 176.870 -0.198 0.000 1.137 153 L CA 0.226 54.981 54.840 -0.141 0.000 0.863 153 L CB 0.026 42.047 42.059 -0.064 0.000 0.985 153 L HN 0.690 nan 8.230 nan 0.000 0.451 154 S N 0.955 116.557 115.700 -0.163 0.000 2.572 154 S HA 0.124 4.594 4.470 0.000 0.000 0.279 154 S C -1.760 172.688 174.600 -0.253 0.000 1.341 154 S CA -1.027 57.037 58.200 -0.227 0.000 1.043 154 S CB 0.881 64.216 63.200 0.224 0.000 0.887 154 S HN -0.046 nan 8.310 nan 0.000 0.516 155 P HA 0.286 nan 4.420 nan 0.000 0.255 155 P C 0.410 177.293 177.300 -0.694 0.000 1.357 155 P CA 0.405 63.252 63.100 -0.420 0.000 0.839 155 P CB -0.571 31.008 31.700 -0.201 0.000 1.356 156 G N 0.700 109.138 108.800 -0.603 0.000 2.785 156 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 156 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 156 G C 0.051 174.882 174.900 -0.115 0.000 1.155 156 G CA -0.478 44.441 45.100 -0.302 0.000 0.760 156 G HN -0.033 nan 8.290 nan 0.000 0.624 157 D N 0.953 121.324 120.400 -0.049 0.000 2.103 157 D HA -0.131 4.510 4.640 0.000 0.000 0.190 157 D C 2.603 178.913 176.300 0.016 0.000 0.997 157 D CA 1.486 55.491 54.000 0.008 0.000 0.833 157 D CB 0.002 40.806 40.800 0.007 0.000 0.961 157 D HN 0.407 nan 8.370 nan 0.000 0.447 158 R N 0.079 120.583 120.500 0.007 0.000 2.103 158 R HA -0.112 4.228 4.340 0.000 0.000 0.242 158 R C 2.262 178.511 176.300 -0.084 0.000 1.142 158 R CA 0.464 56.556 56.100 -0.014 0.000 0.960 158 R CB -1.139 29.180 30.300 0.030 0.000 0.858 158 R HN 0.266 nan 8.270 nan 0.000 0.439 159 L N -0.309 120.846 121.223 -0.113 0.000 2.095 159 L HA -0.091 4.249 4.340 0.000 0.000 0.204 159 L C 2.097 178.785 176.870 -0.303 0.000 1.080 159 L CA 1.486 56.145 54.840 -0.302 0.000 0.759 159 L CB -0.929 40.858 42.059 -0.455 0.000 0.914 159 L HN 0.087 nan 8.230 nan 0.000 0.439 160 Y N 1.075 121.175 120.300 -0.333 0.000 2.151 160 Y HA -0.306 4.244 4.550 0.000 0.000 0.284 160 Y C 2.427 178.117 175.900 -0.350 0.000 1.166 160 Y CA 2.207 60.107 58.100 -0.333 0.000 1.163 160 Y CB -0.323 37.999 38.460 -0.231 0.000 0.974 160 Y HN 0.410 nan 8.280 nan 0.000 0.511 161 E N -0.548 119.471 120.200 -0.302 0.000 2.049 161 E HA -0.244 4.106 4.350 0.000 0.000 0.198 161 E C 2.114 178.478 176.600 -0.394 0.000 1.007 161 E CA 1.737 57.933 56.400 -0.340 0.000 0.809 161 E CB -0.226 29.365 29.700 -0.181 0.000 0.749 161 E HN 0.347 nan 8.360 nan 0.000 0.450 162 I N 1.203 121.562 120.570 -0.351 0.000 2.099 162 I HA -0.287 3.883 4.170 0.000 0.000 0.239 162 I C 2.370 178.108 176.117 -0.630 0.000 1.066 162 I CA 1.176 62.271 61.300 -0.342 0.000 1.324 162 I CB -1.309 36.537 38.000 -0.257 0.000 1.037 162 I HN 0.183 nan 8.210 nan 0.000 0.401 163 I N 0.817 120.822 120.570 -0.941 0.000 2.229 163 I HA -0.324 3.846 4.170 0.000 0.000 0.250 163 I C 2.548 177.949 176.117 -1.193 0.000 1.096 163 I CA 1.603 62.084 61.300 -1.365 0.000 1.358 163 I CB -1.350 36.058 38.000 -0.987 0.000 1.047 163 I HN 0.469 nan 8.210 nan 0.000 0.422 164 Q N -0.339 118.803 119.800 -1.095 0.000 2.297 164 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 164 Q C 1.952 177.709 176.000 -0.406 0.000 0.962 164 Q CA 1.705 56.845 55.803 -1.104 0.000 0.879 164 Q CB -0.144 28.083 28.738 -0.852 0.000 0.947 164 Q HN 0.696 nan 8.270 nan 0.000 0.462 165 T N -2.851 111.551 114.554 -0.253 0.000 3.113 165 T HA -0.038 4.313 4.350 0.000 0.000 0.256 165 T C 0.090 174.925 174.700 0.224 0.000 1.131 165 T CA -0.366 61.735 62.100 0.002 0.000 1.074 165 T CB -0.011 68.868 68.868 0.019 0.000 0.944 165 T HN 0.071 nan 8.240 nan 0.000 0.516 166 W N 3.194 124.460 121.300 -0.057 0.000 2.216 166 W HA 0.454 5.114 4.660 0.000 0.000 0.326 166 W C 1.786 178.364 176.519 0.099 0.000 1.319 166 W CA -1.261 56.111 57.345 0.044 0.000 1.213 166 W CB 0.588 30.099 29.460 0.085 0.000 1.171 166 W HN 0.298 nan 8.180 nan 0.000 0.557 167 S N 1.038 116.903 115.700 0.275 0.000 2.399 167 S HA -0.247 4.223 4.470 0.000 0.000 0.231 167 S C 1.069 175.676 174.600 0.013 0.000 1.022 167 S CA 1.452 59.709 58.200 0.095 0.000 0.983 167 S CB -0.489 62.706 63.200 -0.008 0.000 0.803 167 S HN 0.607 nan 8.310 nan 0.000 0.480 168 H N -0.450 118.685 119.070 0.107 0.000 2.524 168 H HA 0.362 4.918 4.556 0.000 0.000 0.280 168 H C -0.239 175.195 175.328 0.176 0.000 1.018 168 H CA -0.337 55.715 56.048 0.008 0.000 1.165 168 H CB -0.258 29.330 29.762 -0.291 0.000 1.411 168 H HN 0.551 nan 8.280 nan 0.000 0.569 169 Y N 1.187 121.610 120.300 0.206 0.000 2.319 169 Y HA 0.408 4.958 4.550 0.000 0.000 0.328 169 Y C -0.463 175.497 175.900 0.101 0.000 1.133 169 Y CA -1.015 57.185 58.100 0.166 0.000 1.265 169 Y CB 0.453 38.982 38.460 0.115 0.000 1.218 169 Y HN -0.101 nan 8.280 nan 0.000 0.508 170 R N 4.410 124.570 120.500 -0.566 0.000 2.483 170 R HA 0.590 4.930 4.340 0.000 0.000 0.303 170 R C -0.390 175.496 176.300 -0.690 0.000 0.987 170 R CA -0.368 55.459 56.100 -0.454 0.000 0.881 170 R CB 1.113 31.343 30.300 -0.117 0.000 1.177 170 R HN 0.887 nan 8.270 nan 0.000 0.451 171 A N 0.000 122.469 122.820 -0.585 0.000 2.254 171 A HA 0.000 4.320 4.320 0.000 0.000 0.244 171 A CA 0.000 51.862 52.037 -0.291 0.000 0.836 171 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486