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 3c2x_1_D 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 0.000 176.592 176.600 -0.014 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 1 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 2 D N 1.289 121.679 120.400 -0.016 0.000 2.362 2 D HA 0.251 4.889 4.640 -0.002 0.000 0.232 2 D C -2.579 173.711 176.300 -0.018 0.000 1.329 2 D CA -0.832 53.159 54.000 -0.015 0.000 0.944 2 D CB 1.341 42.132 40.800 -0.014 0.000 1.471 2 D HN 0.182 nan 8.370 nan 0.000 0.533 3 P HA -0.124 nan 4.420 nan 0.000 0.274 3 P C -1.477 175.809 177.300 -0.023 0.000 1.177 3 P CA -0.462 62.627 63.100 -0.018 0.000 0.766 3 P CB 0.219 31.910 31.700 -0.014 0.000 0.771 4 P HA -0.312 nan 4.420 nan 0.000 0.222 4 P C 0.336 177.618 177.300 -0.031 0.000 0.821 4 P CA 2.524 65.605 63.100 -0.032 0.000 1.062 4 P CB -0.502 31.183 31.700 -0.025 0.000 0.720 5 A N -3.495 119.312 122.820 -0.022 0.000 2.930 5 A HA -0.144 4.175 4.320 -0.002 0.000 0.273 5 A C 0.511 178.080 177.584 -0.026 0.000 1.435 5 A CA 0.590 52.614 52.037 -0.022 0.000 0.780 5 A CB -2.391 16.595 19.000 -0.023 0.000 1.034 5 A HN 0.660 nan 8.150 nan 0.000 0.562 6 c N -1.771 116.816 118.600 -0.022 0.000 2.971 6 c HA 0.946 5.515 4.570 -0.002 0.000 0.310 6 c C 1.199 175.287 174.090 -0.004 0.000 1.285 6 c CA -0.004 56.312 56.329 -0.023 0.000 1.593 6 c CB 0.965 43.451 42.510 -0.039 0.000 2.076 6 c HN 2.708 nan 8.230 nan 0.000 0.472 7 G N 2.198 110.993 108.800 -0.009 0.000 3.132 7 G HA2 0.136 4.094 3.960 -0.002 0.000 0.324 7 G HA3 0.136 4.094 3.960 -0.002 0.000 0.324 7 G C -0.185 174.715 174.900 0.000 0.000 0.220 7 G CA 0.537 45.634 45.100 -0.006 0.000 1.251 7 G HN 1.629 nan 8.290 nan 0.000 0.479 8 S N 1.744 117.431 115.700 -0.022 0.000 2.498 8 S HA 0.725 5.193 4.470 -0.002 0.000 0.317 8 S C 0.211 174.782 174.600 -0.048 0.000 1.090 8 S CA -0.765 57.421 58.200 -0.024 0.000 1.089 8 S CB 0.389 63.571 63.200 -0.031 0.000 0.997 8 S HN 0.548 nan 8.310 nan 0.000 0.470 9 I N 3.500 124.051 120.570 -0.033 0.000 2.730 9 I HA 0.398 4.567 4.170 -0.002 0.000 0.298 9 I C -0.676 175.403 176.117 -0.065 0.000 1.089 9 I CA -1.133 60.133 61.300 -0.056 0.000 1.041 9 I CB 2.335 40.353 38.000 0.029 0.000 1.235 9 I HN 0.227 nan 8.210 nan 0.000 0.423 10 V N 6.554 126.364 119.914 -0.173 0.000 2.405 10 V HA 0.175 4.294 4.120 -0.002 0.000 0.264 10 V C -2.080 174.075 176.094 0.101 0.000 1.048 10 V CA -1.378 60.839 62.300 -0.138 0.000 0.966 10 V CB 0.530 32.049 31.823 -0.507 0.000 1.015 10 V HN 0.518 nan 8.190 nan 0.000 0.477 11 P HA 0.081 nan 4.420 nan 0.000 0.267 11 P C 0.928 178.345 177.300 0.195 0.000 1.201 11 P CA 0.170 63.357 63.100 0.145 0.000 0.775 11 P CB 0.518 32.255 31.700 0.062 0.000 0.854 12 R N 1.945 122.487 120.500 0.070 0.000 2.117 12 R HA -0.186 4.153 4.340 -0.002 0.000 0.243 12 R C 2.085 177.976 176.300 -0.682 0.000 1.143 12 R CA 1.633 57.546 56.100 -0.312 0.000 0.968 12 R CB -0.295 29.892 30.300 -0.189 0.000 0.863 12 R HN 0.484 nan 8.270 nan 0.000 0.444 13 R N 0.399 120.722 120.500 -0.295 0.000 2.075 13 R HA -0.124 4.215 4.340 -0.002 0.000 0.232 13 R C 2.130 178.345 176.300 -0.141 0.000 1.126 13 R CA 1.134 57.095 56.100 -0.231 0.000 0.963 13 R CB -0.227 30.007 30.300 -0.111 0.000 0.858 13 R HN 0.322 nan 8.270 nan 0.000 0.435 14 E N 0.470 120.660 120.200 -0.018 0.000 2.219 14 E HA -0.181 4.168 4.350 -0.002 0.000 0.198 14 E C 0.956 177.687 176.600 0.218 0.000 0.998 14 E CA 1.211 57.672 56.400 0.101 0.000 0.818 14 E CB 0.086 29.869 29.700 0.139 0.000 0.741 14 E HN 0.549 nan 8.360 nan 0.000 0.477 15 W N -0.899 120.472 121.300 0.119 0.000 2.966 15 W HA 0.413 5.072 4.660 -0.002 0.000 0.406 15 W C -0.425 176.138 176.519 0.072 0.000 1.027 15 W CA -0.644 56.782 57.345 0.136 0.000 1.930 15 W CB -0.313 29.287 29.460 0.232 0.000 1.144 15 W HN -0.107 nan 8.180 nan 0.000 0.626 16 R N 1.098 121.469 120.500 -0.216 0.000 3.516 16 R HA -0.191 4.148 4.340 -0.002 0.000 0.271 16 R C 0.748 176.779 176.300 -0.449 0.000 1.098 16 R CA 0.717 56.654 56.100 -0.272 0.000 0.732 16 R CB -1.830 28.419 30.300 -0.084 0.000 1.152 16 R HN 0.293 nan 8.270 nan 0.000 0.455 17 A N 0.669 122.859 122.820 -1.049 0.000 2.587 17 A HA 0.133 4.452 4.320 -0.002 0.000 0.233 17 A C 0.890 178.214 177.584 -0.433 0.000 1.049 17 A CA 0.188 51.581 52.037 -1.074 0.000 0.754 17 A CB 0.272 18.287 19.000 -1.641 0.000 0.977 17 A HN 0.337 nan 8.150 nan 0.000 0.509 18 L N 0.984 122.077 121.223 -0.217 0.000 2.472 18 L HA 0.359 4.698 4.340 -0.002 0.000 0.260 18 L C 1.144 177.949 176.870 -0.107 0.000 1.209 18 L CA -0.223 54.553 54.840 -0.106 0.000 0.817 18 L CB 0.471 42.514 42.059 -0.026 0.000 1.106 18 L HN 0.843 nan 8.230 nan 0.000 0.479 19 A N 1.576 124.354 122.820 -0.069 0.000 2.401 19 A HA 0.306 4.625 4.320 -0.002 0.000 0.259 19 A C 0.171 177.745 177.584 -0.016 0.000 1.103 19 A CA -0.136 51.870 52.037 -0.052 0.000 0.789 19 A CB 0.666 19.641 19.000 -0.040 0.000 1.035 19 A HN 0.640 nan 8.150 nan 0.000 0.491 20 S N 0.604 116.300 115.700 -0.006 0.000 2.592 20 S HA 0.220 4.689 4.470 -0.002 0.000 0.271 20 S C 0.532 175.140 174.600 0.014 0.000 1.326 20 S CA -0.173 58.037 58.200 0.018 0.000 1.024 20 S CB 0.310 63.523 63.200 0.021 0.000 0.921 20 S HN 0.665 nan 8.310 nan 0.000 0.527 21 E N 1.398 121.611 120.200 0.022 0.000 2.630 21 E HA 0.163 4.512 4.350 -0.002 0.000 0.218 21 E C -0.427 176.178 176.600 0.009 0.000 0.977 21 E CA -0.229 56.180 56.400 0.015 0.000 1.038 21 E CB 0.434 30.147 29.700 0.021 0.000 1.051 21 E HN 0.525 nan 8.360 nan 0.000 0.487 22 c N 0.923 119.527 118.600 0.007 0.000 2.601 22 c HA 0.317 4.886 4.570 -0.002 0.000 0.409 22 c C 1.553 175.639 174.090 -0.006 0.000 1.293 22 c CA -0.205 56.120 56.329 -0.008 0.000 2.101 22 c CB 0.256 42.758 42.510 -0.014 0.000 2.639 22 c HN 0.451 nan 8.230 nan 0.000 0.592 23 R N -0.404 120.089 120.500 -0.012 0.000 2.635 23 R HA 0.081 4.420 4.340 -0.002 0.000 0.241 23 R C -0.066 176.230 176.300 -0.006 0.000 0.941 23 R CA -0.206 55.891 56.100 -0.005 0.000 1.014 23 R CB 0.212 30.510 30.300 -0.004 0.000 1.517 23 R HN 0.742 nan 8.270 nan 0.000 0.594 24 E N 2.430 122.621 120.200 -0.016 0.000 2.493 24 E HA -0.019 4.329 4.350 -0.002 0.000 0.255 24 E C -0.350 176.250 176.600 -0.000 0.000 0.999 24 E CA 0.606 56.997 56.400 -0.014 0.000 0.934 24 E CB 0.600 30.282 29.700 -0.031 0.000 0.940 24 E HN 0.046 nan 8.360 nan 0.000 0.473 25 R N 2.528 123.034 120.500 0.010 0.000 2.596 25 R HA 0.489 4.828 4.340 -0.002 0.000 0.267 25 R C -0.028 176.294 176.300 0.036 0.000 1.026 25 R CA -0.796 55.320 56.100 0.027 0.000 1.087 25 R CB 0.891 31.209 30.300 0.029 0.000 1.132 25 R HN 0.351 nan 8.270 nan 0.000 0.531 26 L N 0.135 121.393 121.223 0.060 0.000 2.375 26 L HA 0.389 4.728 4.340 -0.002 0.000 0.268 26 L C 0.468 177.377 176.870 0.065 0.000 1.058 26 L CA -0.584 54.301 54.840 0.075 0.000 0.803 26 L CB 1.878 44.008 42.059 0.118 0.000 1.212 26 L HN 0.639 nan 8.230 nan 0.000 0.451 27 T N 0.922 115.511 114.554 0.059 0.000 2.772 27 T HA 0.445 4.793 4.350 -0.002 0.000 0.288 27 T C -0.248 174.479 174.700 0.044 0.000 0.994 27 T CA -0.959 61.167 62.100 0.043 0.000 0.951 27 T CB 0.665 69.550 68.868 0.028 0.000 0.933 27 T HN 0.656 nan 8.240 nan 0.000 0.447 28 R N 4.227 124.747 120.500 0.035 0.000 2.531 28 R HA 0.597 4.935 4.340 -0.002 0.000 0.273 28 R C -2.274 174.024 176.300 -0.004 0.000 1.070 28 R CA -1.607 54.502 56.100 0.015 0.000 1.112 28 R CB -0.261 30.037 30.300 -0.004 0.000 1.049 28 R HN 0.459 nan 8.270 nan 0.000 0.508 29 P HA 0.100 nan 4.420 nan 0.000 0.280 29 P C -0.419 176.881 177.300 0.000 0.000 1.244 29 P CA -0.492 62.590 63.100 -0.029 0.000 0.784 29 P CB 1.254 32.926 31.700 -0.046 0.000 0.913 30 V N 4.680 124.607 119.914 0.022 0.000 2.614 30 V HA 0.123 4.242 4.120 -0.002 0.000 0.291 30 V C 2.160 178.278 176.094 0.039 0.000 1.049 30 V CA -0.003 62.339 62.300 0.071 0.000 1.038 30 V CB 0.851 32.765 31.823 0.151 0.000 0.980 30 V HN 0.663 nan 8.190 nan 0.000 0.481 31 R N 2.889 123.385 120.500 -0.007 0.000 2.140 31 R HA 0.085 4.424 4.340 -0.002 0.000 0.213 31 R C -0.301 175.811 176.300 -0.312 0.000 1.059 31 R CA 0.689 56.658 56.100 -0.218 0.000 1.000 31 R CB 0.229 30.257 30.300 -0.453 0.000 0.910 31 R HN 0.681 nan 8.270 nan 0.000 0.455 32 Y N -1.177 119.290 120.300 0.278 0.000 2.562 32 Y HA 0.532 5.081 4.550 -0.001 0.000 0.343 32 Y C -0.614 175.481 175.900 0.325 0.000 1.025 32 Y CA -1.171 57.135 58.100 0.343 0.000 1.082 32 Y CB 2.253 40.981 38.460 0.447 0.000 1.264 32 Y HN -0.379 nan 8.280 nan 0.000 0.478 33 V N 2.490 122.711 119.914 0.511 0.000 2.577 33 V HA 0.484 4.603 4.120 -0.002 0.000 0.303 33 V C -1.130 175.164 176.094 0.334 0.000 1.042 33 V CA -0.866 61.660 62.300 0.376 0.000 0.872 33 V CB 1.936 33.969 31.823 0.350 0.000 0.998 33 V HN 0.523 nan 8.190 nan 0.000 0.423 34 V N 5.450 125.517 119.914 0.255 0.000 2.409 34 V HA 0.463 4.582 4.120 -0.002 0.000 0.291 34 V C -0.182 175.998 176.094 0.144 0.000 1.020 34 V CA -0.694 61.719 62.300 0.189 0.000 0.848 34 V CB 1.892 33.836 31.823 0.200 0.000 0.990 34 V HN 0.582 nan 8.190 nan 0.000 0.430 35 V N 5.177 125.196 119.914 0.175 0.000 2.383 35 V HA 0.609 4.728 4.120 -0.002 0.000 0.275 35 V C 0.449 176.637 176.094 0.158 0.000 1.036 35 V CA 0.064 62.476 62.300 0.186 0.000 0.889 35 V CB 1.432 33.371 31.823 0.193 0.000 0.985 35 V HN 1.074 nan 8.190 nan 0.000 0.459 36 S N 3.668 119.459 115.700 0.152 0.000 2.745 36 S HA 0.756 5.225 4.470 -0.002 0.000 0.306 36 S C -0.772 173.988 174.600 0.266 0.000 1.137 36 S CA -0.890 57.425 58.200 0.193 0.000 0.900 36 S CB 1.994 65.283 63.200 0.149 0.000 1.176 36 S HN 0.955 nan 8.310 nan 0.000 0.520 37 H N -2.277 116.922 119.070 0.216 0.000 2.690 37 H HA 0.563 5.118 4.556 -0.003 0.000 0.368 37 H C 0.699 176.137 175.328 0.184 0.000 1.150 37 H CA -0.552 55.639 56.048 0.237 0.000 1.174 37 H CB 1.616 31.578 29.762 0.334 0.000 1.684 37 H HN 0.680 nan 8.280 nan 0.000 0.538 38 T N -0.119 114.543 114.554 0.179 0.000 2.962 38 T HA 0.041 4.390 4.350 -0.002 0.000 0.270 38 T C 1.662 176.378 174.700 0.027 0.000 1.088 38 T CA 0.738 62.925 62.100 0.145 0.000 1.127 38 T CB -0.321 68.600 68.868 0.088 0.000 0.883 38 T HN 1.208 nan 8.240 nan 0.000 0.493 39 A N 0.067 122.683 122.820 -0.339 0.000 3.383 39 A HA -0.032 4.286 4.320 -0.002 0.000 0.264 39 A C 1.205 178.636 177.584 -0.255 0.000 1.154 39 A CA 1.480 53.200 52.037 -0.528 0.000 1.179 39 A CB -2.238 16.640 19.000 -0.204 0.000 1.133 39 A HN 1.154 nan 8.150 nan 0.000 0.933 40 G N -0.730 107.980 108.800 -0.150 0.000 2.945 40 G HA2 0.640 4.599 3.960 -0.002 0.000 0.156 40 G HA3 0.640 4.599 3.960 -0.002 0.000 0.156 40 G C 0.521 175.362 174.900 -0.099 0.000 1.375 40 G CA 0.759 45.796 45.100 -0.105 0.000 1.039 40 G HN 1.549 nan 8.290 nan 0.000 0.586 41 S N -0.433 115.214 115.700 -0.089 0.000 2.661 41 S HA 0.526 4.995 4.470 -0.002 0.000 0.265 41 S C -0.094 174.473 174.600 -0.054 0.000 1.225 41 S CA -0.491 57.638 58.200 -0.118 0.000 0.986 41 S CB 0.800 63.887 63.200 -0.189 0.000 1.008 41 S HN 0.935 nan 8.310 nan 0.000 0.565 42 H N -2.081 116.945 119.070 -0.073 0.000 2.869 42 H HA 0.749 5.303 4.556 -0.002 0.000 0.342 42 H C -0.637 174.675 175.328 -0.027 0.000 1.250 42 H CA -1.189 54.834 56.048 -0.040 0.000 1.217 42 H CB 0.721 30.476 29.762 -0.012 0.000 1.917 42 H HN 0.996 nan 8.280 nan 0.000 0.586 43 c N 0.143 118.824 118.600 0.135 0.000 2.712 43 c HA 0.496 5.065 4.570 -0.002 0.000 0.308 43 c C 0.077 174.248 174.090 0.135 0.000 1.201 43 c CA -0.426 55.938 56.329 0.058 0.000 1.554 43 c CB 1.785 44.285 42.510 -0.017 0.000 2.117 43 c HN 1.018 nan 8.230 nan 0.000 0.480 44 D N 0.378 120.844 120.400 0.111 0.000 2.562 44 D HA 0.203 4.842 4.640 -0.002 0.000 0.246 44 D C 0.079 176.433 176.300 0.090 0.000 1.347 44 D CA 0.415 54.487 54.000 0.120 0.000 0.800 44 D CB 0.098 40.983 40.800 0.140 0.000 1.111 44 D HN 0.995 nan 8.370 nan 0.000 0.508 45 T N -3.938 110.665 114.554 0.080 0.000 2.894 45 T HA 0.463 4.811 4.350 -0.002 0.000 0.309 45 T C -2.480 172.273 174.700 0.089 0.000 1.208 45 T CA -1.448 60.697 62.100 0.074 0.000 1.016 45 T CB 2.505 71.407 68.868 0.057 0.000 1.192 45 T HN -0.431 nan 8.240 nan 0.000 0.491 46 P HA -0.211 nan 4.420 nan 0.000 0.216 46 P C 1.565 178.950 177.300 0.142 0.000 1.151 46 P CA 2.623 65.802 63.100 0.133 0.000 0.953 46 P CB -0.246 31.514 31.700 0.100 0.000 0.789 47 A N -1.670 121.211 122.820 0.101 0.000 2.206 47 A HA -0.037 4.282 4.320 -0.002 0.000 0.211 47 A C 2.356 179.973 177.584 0.055 0.000 1.158 47 A CA 1.414 53.506 52.037 0.091 0.000 0.761 47 A CB -1.245 17.800 19.000 0.074 0.000 0.801 47 A HN 0.186 nan 8.150 nan 0.000 0.473 48 S N -1.217 114.508 115.700 0.042 0.000 2.357 48 S HA -0.146 4.323 4.470 -0.002 0.000 0.221 48 S C 1.880 176.465 174.600 -0.024 0.000 1.031 48 S CA 1.516 59.723 58.200 0.011 0.000 0.982 48 S CB -0.548 62.663 63.200 0.018 0.000 0.853 48 S HN 0.670 nan 8.310 nan 0.000 0.458 49 c N 1.604 120.190 118.600 -0.022 0.000 2.432 49 c HA 0.251 4.819 4.570 -0.002 0.000 0.280 49 c C 2.932 176.800 174.090 -0.371 0.000 1.353 49 c CA 0.499 56.731 56.329 -0.163 0.000 1.766 49 c CB -1.438 41.034 42.510 -0.064 0.000 1.924 49 c HN 0.711 nan 8.230 nan 0.000 0.509 50 A N -0.289 122.470 122.820 -0.101 0.000 1.970 50 A HA -0.147 4.172 4.320 -0.002 0.000 0.216 50 A C 2.074 179.684 177.584 0.043 0.000 1.170 50 A CA 1.512 53.564 52.037 0.025 0.000 0.645 50 A CB -0.494 18.665 19.000 0.264 0.000 0.816 50 A HN 0.531 nan 8.150 nan 0.000 0.447 51 Q N 0.085 119.891 119.800 0.011 0.000 2.119 51 Q HA -0.189 4.150 4.340 -0.002 0.000 0.201 51 Q C 2.069 178.064 176.000 -0.009 0.000 0.972 51 Q CA 2.265 58.083 55.803 0.024 0.000 0.847 51 Q CB -0.382 28.360 28.738 0.007 0.000 0.903 51 Q HN 0.769 nan 8.270 nan 0.000 0.433 52 Q N -1.076 118.671 119.800 -0.089 0.000 2.083 52 Q HA -0.037 4.302 4.340 -0.002 0.000 0.198 52 Q C 1.867 177.775 176.000 -0.154 0.000 0.969 52 Q CA 1.308 57.042 55.803 -0.115 0.000 0.838 52 Q CB -0.328 28.323 28.738 -0.145 0.000 0.900 52 Q HN 0.430 nan 8.270 nan 0.000 0.436 53 A N 0.624 123.256 122.820 -0.313 0.000 1.978 53 A HA -0.287 4.032 4.320 -0.002 0.000 0.220 53 A C 1.973 179.484 177.584 -0.121 0.000 1.170 53 A CA 1.783 53.525 52.037 -0.492 0.000 0.636 53 A CB -0.681 17.655 19.000 -1.106 0.000 0.810 53 A HN 0.614 nan 8.150 nan 0.000 0.448 54 Q N -0.491 119.419 119.800 0.184 0.000 2.046 54 Q HA -0.176 4.163 4.340 -0.002 0.000 0.200 54 Q C 1.849 177.940 176.000 0.153 0.000 0.975 54 Q CA 1.572 57.581 55.803 0.344 0.000 0.836 54 Q CB -0.110 28.786 28.738 0.264 0.000 0.896 54 Q HN 0.667 nan 8.270 nan 0.000 0.428 55 N N -0.292 118.445 118.700 0.062 0.000 2.084 55 N HA -0.148 4.591 4.740 -0.002 0.000 0.190 55 N C 1.804 177.335 175.510 0.034 0.000 1.030 55 N CA 1.479 54.547 53.050 0.032 0.000 0.849 55 N CB -0.466 38.017 38.487 -0.007 0.000 1.012 55 N HN 0.091 nan 8.380 nan 0.000 0.423 56 V N 1.513 121.420 119.914 -0.013 0.000 2.295 56 V HA -0.212 3.907 4.120 -0.002 0.000 0.246 56 V C 2.534 178.524 176.094 -0.173 0.000 1.049 56 V CA 1.607 63.868 62.300 -0.064 0.000 1.024 56 V CB -0.620 31.146 31.823 -0.094 0.000 0.648 56 V HN 0.395 nan 8.190 nan 0.000 0.447 57 Q N -0.440 119.331 119.800 -0.049 0.000 2.124 57 Q HA -0.218 4.120 4.340 -0.002 0.000 0.202 57 Q C 2.478 178.520 176.000 0.070 0.000 0.977 57 Q CA 1.922 57.746 55.803 0.036 0.000 0.850 57 Q CB -0.162 28.763 28.738 0.311 0.000 0.901 57 Q HN 0.605 nan 8.270 nan 0.000 0.429 58 S N -0.481 115.275 115.700 0.094 0.000 2.356 58 S HA -0.193 4.276 4.470 -0.002 0.000 0.223 58 S C 1.753 176.429 174.600 0.127 0.000 1.032 58 S CA 1.238 59.497 58.200 0.097 0.000 1.005 58 S CB -0.560 62.691 63.200 0.084 0.000 0.867 58 S HN 0.642 nan 8.310 nan 0.000 0.449 59 Y N 2.225 122.520 120.300 -0.008 0.000 2.081 59 Y HA -0.202 4.347 4.550 -0.002 0.000 0.280 59 Y C 2.125 178.033 175.900 0.013 0.000 1.163 59 Y CA 2.236 60.338 58.100 0.004 0.000 1.135 59 Y CB -1.437 37.044 38.460 0.034 0.000 0.970 59 Y HN 0.560 nan 8.280 nan 0.000 0.498 60 H N -1.716 117.169 119.070 -0.309 0.000 2.387 60 H HA -0.104 4.450 4.556 -0.002 0.000 0.299 60 H C 2.222 177.378 175.328 -0.287 0.000 1.090 60 H CA 1.235 56.961 56.048 -0.538 0.000 1.332 60 H CB 0.143 29.747 29.762 -0.264 0.000 1.386 60 H HN 0.278 nan 8.280 nan 0.000 0.516 61 V N 0.215 120.165 119.914 0.060 0.000 2.374 61 V HA -0.101 4.018 4.120 -0.002 0.000 0.241 61 V C 2.382 178.498 176.094 0.038 0.000 1.034 61 V CA 1.139 63.488 62.300 0.082 0.000 1.037 61 V CB -0.216 31.669 31.823 0.103 0.000 0.682 61 V HN 0.188 nan 8.190 nan 0.000 0.463 62 R N 0.426 120.950 120.500 0.041 0.000 2.057 62 R HA -0.088 4.251 4.340 -0.002 0.000 0.229 62 R C 2.148 178.460 176.300 0.020 0.000 1.136 62 R CA 2.143 58.265 56.100 0.037 0.000 0.952 62 R CB -0.223 30.107 30.300 0.050 0.000 0.848 62 R HN 0.613 nan 8.270 nan 0.000 0.430 63 N N -0.444 118.274 118.700 0.031 0.000 2.171 63 N HA -0.060 4.679 4.740 -0.002 0.000 0.184 63 N C 1.272 176.729 175.510 -0.088 0.000 1.021 63 N CA 0.962 54.028 53.050 0.027 0.000 0.854 63 N CB 0.166 38.773 38.487 0.199 0.000 0.994 63 N HN 0.157 nan 8.380 nan 0.000 0.426 64 L N -0.976 120.087 121.223 -0.267 0.000 2.585 64 L HA 0.334 4.673 4.340 -0.002 0.000 0.226 64 L C 0.980 177.735 176.870 -0.192 0.000 1.113 64 L CA -0.055 54.532 54.840 -0.421 0.000 0.876 64 L CB 0.012 41.377 42.059 -1.158 0.000 1.072 64 L HN 0.172 nan 8.230 nan 0.000 0.468 65 G N -0.461 108.300 108.800 -0.063 0.000 2.198 65 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.260 65 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.260 65 G C -0.252 174.792 174.900 0.239 0.000 1.025 65 G CA -0.291 44.855 45.100 0.077 0.000 0.769 65 G HN 0.170 nan 8.290 nan 0.000 0.507 66 W N -0.773 120.513 121.300 -0.024 0.000 2.237 66 W HA 0.500 5.159 4.660 -0.002 0.000 0.335 66 W C 1.966 178.481 176.519 -0.006 0.000 1.230 66 W CA -1.103 56.225 57.345 -0.030 0.000 1.253 66 W CB 0.033 29.459 29.460 -0.055 0.000 1.129 66 W HN 0.557 nan 8.180 nan 0.000 0.590 67 c N -0.868 117.837 118.600 0.175 0.000 2.430 67 c HA 0.013 4.582 4.570 -0.002 0.000 0.288 67 c C 0.329 174.482 174.090 0.105 0.000 1.448 67 c CA 0.760 57.146 56.329 0.094 0.000 1.784 67 c CB -1.430 41.094 42.510 0.024 0.000 1.776 67 c HN 0.610 nan 8.230 nan 0.000 0.547 68 D N -2.258 118.240 120.400 0.163 0.000 2.913 68 D HA 0.166 4.805 4.640 -0.002 0.000 0.293 68 D C -0.938 175.508 176.300 0.243 0.000 1.238 68 D CA -0.311 53.786 54.000 0.162 0.000 0.738 68 D CB 1.048 41.910 40.800 0.103 0.000 1.254 68 D HN 0.085 nan 8.370 nan 0.000 0.429 69 V N 1.249 121.299 119.914 0.227 0.000 2.928 69 V HA 0.396 4.515 4.120 -0.002 0.000 0.307 69 V C 1.612 177.864 176.094 0.263 0.000 1.105 69 V CA 1.576 64.016 62.300 0.233 0.000 1.223 69 V CB 1.047 32.953 31.823 0.139 0.000 0.930 69 V HN 0.718 nan 8.190 nan 0.000 0.499 70 G N 4.894 113.944 108.800 0.417 0.000 2.448 70 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.218 70 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.218 70 G C 0.355 175.247 174.900 -0.012 0.000 1.135 70 G CA 0.242 45.414 45.100 0.119 0.000 0.784 70 G HN 0.727 nan 8.290 nan 0.000 0.543 71 Y N 0.067 120.497 120.300 0.217 0.000 2.301 71 Y HA 0.255 4.804 4.550 -0.002 0.000 0.328 71 Y C 1.413 177.258 175.900 -0.091 0.000 1.242 71 Y CA -0.625 57.501 58.100 0.043 0.000 1.323 71 Y CB 0.886 39.353 38.460 0.012 0.000 1.266 71 Y HN -0.066 nan 8.280 nan 0.000 0.527 72 N N 0.693 119.372 118.700 -0.034 0.000 2.250 72 N HA 0.051 4.789 4.740 -0.002 0.000 0.181 72 N C -1.134 173.910 175.510 -0.776 0.000 1.017 72 N CA 0.948 53.789 53.050 -0.348 0.000 0.866 72 N CB 0.161 38.495 38.487 -0.255 0.000 0.985 72 N HN 0.382 nan 8.380 nan 0.000 0.429 73 F N -0.780 119.087 119.950 -0.137 0.000 2.631 73 F HA 0.478 5.004 4.527 -0.002 0.000 0.308 73 F C -1.252 174.445 175.800 -0.172 0.000 1.097 73 F CA -1.105 56.782 58.000 -0.188 0.000 0.952 73 F CB 1.421 40.233 39.000 -0.313 0.000 1.307 73 F HN -0.332 nan 8.300 nan 0.000 0.450 74 L N 3.767 125.004 121.223 0.023 0.000 2.362 74 L HA 0.602 4.941 4.340 -0.002 0.000 0.271 74 L C -0.962 175.855 176.870 -0.089 0.000 1.002 74 L CA -0.586 54.189 54.840 -0.108 0.000 0.818 74 L CB 1.637 43.595 42.059 -0.169 0.000 1.298 74 L HN 0.294 nan 8.230 nan 0.000 0.420 75 I N 1.803 122.230 120.570 -0.238 0.000 2.339 75 I HA 0.499 4.668 4.170 -0.002 0.000 0.290 75 I C 0.705 176.766 176.117 -0.093 0.000 0.994 75 I CA -0.359 60.770 61.300 -0.286 0.000 1.191 75 I CB 0.956 38.430 38.000 -0.876 0.000 1.343 75 I HN 0.647 nan 8.210 nan 0.000 0.458 76 G N 4.249 113.089 108.800 0.067 0.000 2.425 76 G HA2 0.350 4.308 3.960 -0.002 0.000 0.302 76 G HA3 0.350 4.308 3.960 -0.002 0.000 0.302 76 G C 0.380 175.354 174.900 0.124 0.000 1.159 76 G CA -0.350 44.812 45.100 0.104 0.000 0.865 76 G HN 0.691 nan 8.290 nan 0.000 0.515 77 E N 0.111 120.397 120.200 0.144 0.000 2.511 77 E HA -0.076 4.273 4.350 -0.002 0.000 0.196 77 E C 0.870 177.543 176.600 0.121 0.000 1.066 77 E CA 0.386 56.876 56.400 0.149 0.000 0.871 77 E CB 0.359 30.160 29.700 0.169 0.000 0.863 77 E HN 0.661 nan 8.360 nan 0.000 0.520 78 D N -0.623 119.852 120.400 0.125 0.000 2.340 78 D HA -0.004 4.635 4.640 -0.002 0.000 0.220 78 D C 1.296 177.650 176.300 0.091 0.000 1.039 78 D CA 0.654 54.722 54.000 0.112 0.000 0.866 78 D CB 0.073 40.958 40.800 0.140 0.000 0.913 78 D HN 0.139 nan 8.370 nan 0.000 0.523 79 G N 0.104 108.956 108.800 0.086 0.000 2.143 79 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.249 79 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.249 79 G C -0.075 174.835 174.900 0.016 0.000 0.981 79 G CA 0.347 45.476 45.100 0.048 0.000 0.665 79 G HN 0.405 nan 8.290 nan 0.000 0.528 80 L N 0.062 121.307 121.223 0.036 0.000 2.334 80 L HA 0.710 5.049 4.340 -0.002 0.000 0.273 80 L C 0.442 177.248 176.870 -0.108 0.000 1.013 80 L CA -1.397 53.398 54.840 -0.075 0.000 0.816 80 L CB 2.055 44.026 42.059 -0.147 0.000 1.278 80 L HN -0.095 nan 8.230 nan 0.000 0.431 81 V N 1.780 121.563 119.914 -0.220 0.000 2.407 81 V HA 0.266 4.385 4.120 -0.002 0.000 0.278 81 V C -0.726 175.177 176.094 -0.317 0.000 1.037 81 V CA -0.464 61.730 62.300 -0.177 0.000 0.900 81 V CB 0.997 32.712 31.823 -0.180 0.000 0.983 81 V HN 0.365 nan 8.190 nan 0.000 0.459 82 Y N 2.373 122.614 120.300 -0.098 0.000 2.320 82 Y HA 0.324 4.872 4.550 -0.002 0.000 0.334 82 Y C 0.681 176.558 175.900 -0.039 0.000 1.055 82 Y CA -0.531 57.472 58.100 -0.162 0.000 1.143 82 Y CB 1.046 39.224 38.460 -0.469 0.000 1.193 82 Y HN 0.639 nan 8.280 nan 0.000 0.477 83 E N 2.526 122.820 120.200 0.156 0.000 2.223 83 E HA 0.340 4.689 4.350 -0.002 0.000 0.282 83 E C 0.044 176.712 176.600 0.113 0.000 1.046 83 E CA -0.061 56.421 56.400 0.137 0.000 0.857 83 E CB 0.581 30.398 29.700 0.194 0.000 1.055 83 E HN 0.947 nan 8.360 nan 0.000 0.409 84 G N 4.114 112.801 108.800 -0.188 0.000 3.434 84 G HA2 0.029 3.988 3.960 -0.002 0.000 0.192 84 G HA3 0.029 3.988 3.960 -0.002 0.000 0.192 84 G C 0.759 175.585 174.900 -0.123 0.000 1.704 84 G CA -0.354 44.709 45.100 -0.062 0.000 0.936 84 G HN 0.564 nan 8.290 nan 0.000 0.623 85 R N 0.409 120.804 120.500 -0.176 0.000 2.235 85 R HA 0.203 4.542 4.340 -0.002 0.000 0.213 85 R C 1.395 177.536 176.300 -0.265 0.000 1.059 85 R CA 0.651 56.667 56.100 -0.140 0.000 0.997 85 R CB -0.431 29.826 30.300 -0.072 0.000 0.884 85 R HN 0.788 nan 8.270 nan 0.000 0.462 86 G N 0.127 108.540 108.800 -0.644 0.000 2.693 86 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.226 86 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.226 86 G C 0.113 174.753 174.900 -0.434 0.000 1.354 86 G CA -0.066 44.549 45.100 -0.809 0.000 0.873 86 G HN 0.401 nan 8.290 nan 0.000 0.562 87 W N 0.177 121.510 121.300 0.056 0.000 2.436 87 W HA 0.065 4.724 4.660 -0.002 0.000 0.284 87 W C 2.445 179.010 176.519 0.078 0.000 1.225 87 W CA 0.812 58.255 57.345 0.163 0.000 1.271 87 W CB -0.032 29.537 29.460 0.182 0.000 1.114 87 W HN 0.488 nan 8.180 nan 0.000 0.559 88 N N -0.408 118.449 118.700 0.263 0.000 2.254 88 N HA 0.059 4.798 4.740 -0.002 0.000 0.190 88 N C 0.088 175.656 175.510 0.096 0.000 1.107 88 N CA 0.606 53.754 53.050 0.163 0.000 0.869 88 N CB 0.630 39.196 38.487 0.133 0.000 0.983 88 N HN -0.038 nan 8.380 nan 0.000 0.487 89 I N 1.505 122.114 120.570 0.065 0.000 2.377 89 I HA 0.175 4.344 4.170 -0.002 0.000 0.293 89 I C 0.672 176.811 176.117 0.037 0.000 0.987 89 I CA -1.269 60.050 61.300 0.033 0.000 1.185 89 I CB 1.680 39.683 38.000 0.005 0.000 1.341 89 I HN -0.162 nan 8.210 nan 0.000 0.455 90 K N 4.116 124.533 120.400 0.028 0.000 2.436 90 K HA 0.267 4.585 4.320 -0.002 0.000 0.282 90 K C 0.435 177.038 176.600 0.004 0.000 1.044 90 K CA 0.047 56.349 56.287 0.026 0.000 1.028 90 K CB 0.469 32.963 32.500 -0.009 0.000 0.919 90 K HN 0.890 nan 8.250 nan 0.000 0.474 91 G N 1.985 110.827 108.800 0.069 0.000 2.543 91 G HA2 0.549 4.508 3.960 -0.002 0.000 0.290 91 G HA3 0.549 4.508 3.960 -0.002 0.000 0.290 91 G C -1.085 173.754 174.900 -0.101 0.000 1.310 91 G CA -0.568 44.584 45.100 0.087 0.000 1.025 91 G HN 0.696 nan 8.290 nan 0.000 0.502 92 A N -0.480 122.243 122.820 -0.160 0.000 2.893 92 A HA 0.622 4.941 4.320 -0.002 0.000 0.333 92 A C -0.102 177.344 177.584 -0.230 0.000 1.152 92 A CA -0.267 51.498 52.037 -0.453 0.000 0.782 92 A CB -0.007 18.368 19.000 -1.041 0.000 1.108 92 A HN 1.063 nan 8.150 nan 0.000 0.469 93 H N -2.018 117.005 119.070 -0.080 0.000 3.899 93 H HA 0.556 5.110 4.556 -0.002 0.000 0.260 93 H C 0.490 175.819 175.328 0.002 0.000 1.122 93 H CA 0.689 56.740 56.048 0.005 0.000 1.165 93 H CB 0.549 30.380 29.762 0.114 0.000 1.503 93 H HN 0.572 nan 8.280 nan 0.000 0.671 94 A N 0.716 123.365 122.820 -0.286 0.000 2.622 94 A HA 0.700 5.019 4.320 -0.002 0.000 0.283 94 A C 0.941 178.575 177.584 0.085 0.000 0.998 94 A CA 0.183 52.224 52.037 0.007 0.000 0.985 94 A CB -0.208 18.840 19.000 0.081 0.000 1.236 94 A HN 1.112 nan 8.150 nan 0.000 0.559 95 G N 0.359 109.163 108.800 0.006 0.000 2.662 95 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.686 95 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.686 95 G C -1.669 173.229 174.900 -0.003 0.000 1.271 95 G CA -0.193 44.931 45.100 0.041 0.000 0.816 95 G HN 0.134 nan 8.290 nan 0.000 0.608 96 P HA -0.034 nan 4.420 nan 0.000 0.226 96 P C 1.494 178.760 177.300 -0.056 0.000 1.153 96 P CA 1.935 65.006 63.100 -0.047 0.000 0.777 96 P CB 0.109 31.784 31.700 -0.042 0.000 0.794 97 T N -1.603 112.929 114.554 -0.037 0.000 2.852 97 T HA -0.035 4.314 4.350 -0.002 0.000 0.256 97 T C 1.300 175.814 174.700 -0.309 0.000 1.038 97 T CA 1.138 63.131 62.100 -0.179 0.000 1.141 97 T CB -0.588 68.166 68.868 -0.190 0.000 0.869 97 T HN 0.171 nan 8.240 nan 0.000 0.439 98 W N 1.803 123.068 121.300 -0.058 0.000 2.640 98 W HA 0.224 4.883 4.660 -0.002 0.000 0.268 98 W C 2.144 178.636 176.519 -0.046 0.000 1.263 98 W CA -0.455 56.862 57.345 -0.048 0.000 1.344 98 W CB -0.401 29.036 29.460 -0.038 0.000 1.093 98 W HN 0.134 nan 8.180 nan 0.000 0.603 99 N N 0.898 119.613 118.700 0.025 0.000 2.043 99 N HA -0.151 4.588 4.740 -0.002 0.000 0.193 99 N C -1.024 174.502 175.510 0.027 0.000 1.037 99 N CA 1.641 54.636 53.050 -0.092 0.000 0.851 99 N CB -2.086 36.285 38.487 -0.194 0.000 1.027 99 N HN 0.066 nan 8.380 nan 0.000 0.422 100 P HA 0.005 nan 4.420 nan 0.000 0.234 100 P C 0.896 178.236 177.300 0.067 0.000 1.167 100 P CA 0.848 63.960 63.100 0.020 0.000 0.763 100 P CB -0.228 31.459 31.700 -0.021 0.000 0.835 101 I N -5.244 115.393 120.570 0.113 0.000 3.966 101 I HA 0.369 4.538 4.170 -0.002 0.000 0.324 101 I C -0.059 176.272 176.117 0.355 0.000 1.517 101 I CA -0.485 60.927 61.300 0.188 0.000 1.117 101 I CB 0.361 38.438 38.000 0.130 0.000 1.190 101 I HN -0.193 nan 8.210 nan 0.000 0.466 102 S N 0.476 116.394 115.700 0.363 0.000 2.685 102 S HA 0.704 5.172 4.470 -0.002 0.000 0.282 102 S C -0.997 173.842 174.600 0.398 0.000 1.159 102 S CA -0.763 57.711 58.200 0.456 0.000 0.833 102 S CB 2.510 66.059 63.200 0.583 0.000 1.151 102 S HN 0.081 nan 8.310 nan 0.000 0.485 103 I N 1.459 122.241 120.570 0.354 0.000 2.389 103 I HA 0.492 4.661 4.170 -0.002 0.000 0.288 103 I C 0.513 176.663 176.117 0.055 0.000 0.999 103 I CA -0.235 61.212 61.300 0.245 0.000 1.129 103 I CB 1.026 39.209 38.000 0.304 0.000 1.288 103 I HN 1.023 nan 8.210 nan 0.000 0.444 104 G N 7.763 116.349 108.800 -0.357 0.000 2.347 104 G HA2 0.619 4.578 3.960 -0.002 0.000 0.314 104 G HA3 0.619 4.578 3.960 -0.002 0.000 0.314 104 G C -0.393 174.370 174.900 -0.228 0.000 1.126 104 G CA -0.387 44.250 45.100 -0.771 0.000 0.929 104 G HN 0.618 nan 8.290 nan 0.000 0.441 105 I N 0.289 120.812 120.570 -0.078 0.000 2.441 105 I HA 0.807 4.976 4.170 -0.002 0.000 0.295 105 I C -0.519 175.536 176.117 -0.104 0.000 0.994 105 I CA -0.778 60.495 61.300 -0.045 0.000 1.144 105 I CB 2.533 40.527 38.000 -0.009 0.000 1.314 105 I HN 0.312 nan 8.210 nan 0.000 0.445 106 S N 5.441 120.979 115.700 -0.271 0.000 2.532 106 S HA 0.638 5.107 4.470 -0.002 0.000 0.299 106 S C -0.955 173.555 174.600 -0.151 0.000 1.105 106 S CA -0.465 57.548 58.200 -0.311 0.000 1.018 106 S CB 0.771 63.313 63.200 -1.097 0.000 1.021 106 S HN 0.466 nan 8.310 nan 0.000 0.483 107 F N 3.828 123.758 119.950 -0.034 0.000 2.420 107 F HA 0.382 4.908 4.527 -0.001 0.000 0.352 107 F C 0.999 176.904 175.800 0.175 0.000 1.108 107 F CA -0.414 57.623 58.000 0.062 0.000 1.162 107 F CB 0.803 39.799 39.000 -0.006 0.000 1.118 107 F HN 0.438 nan 8.300 nan 0.000 0.510 108 M N 4.254 123.997 119.600 0.238 0.000 3.042 108 M HA 0.335 4.814 4.480 -0.002 0.000 0.283 108 M C 0.518 176.946 176.300 0.214 0.000 1.473 108 M CA 0.240 55.629 55.300 0.149 0.000 1.583 108 M CB -0.760 31.846 32.600 0.009 0.000 1.221 108 M HN 0.827 nan 8.290 nan 0.000 0.518 109 G N 1.034 109.921 108.800 0.145 0.000 2.341 109 G HA2 0.128 4.087 3.960 -0.002 0.000 0.299 109 G HA3 0.128 4.087 3.960 -0.002 0.000 0.299 109 G C -2.008 172.602 174.900 -0.484 0.000 1.274 109 G CA -0.757 44.234 45.100 -0.182 0.000 0.853 109 G HN 0.420 nan 8.290 nan 0.000 0.493 110 N N -0.236 118.002 118.700 -0.770 0.000 2.491 110 N HA 0.400 5.139 4.740 -0.002 0.000 0.274 110 N C -1.409 173.745 175.510 -0.594 0.000 1.023 110 N CA -0.401 52.290 53.050 -0.598 0.000 0.902 110 N CB 1.435 39.709 38.487 -0.357 0.000 1.267 110 N HN 0.446 nan 8.380 nan 0.000 0.503 111 Y N 3.217 123.680 120.300 0.272 0.000 2.839 111 Y HA 0.272 4.821 4.550 -0.002 0.000 0.361 111 Y C 1.560 177.498 175.900 0.064 0.000 1.008 111 Y CA -0.499 57.666 58.100 0.109 0.000 1.534 111 Y CB 0.453 38.928 38.460 0.026 0.000 1.395 111 Y HN 0.414 nan 8.280 nan 0.000 0.534 112 M N -0.041 119.633 119.600 0.125 0.000 2.248 112 M HA -0.026 4.453 4.480 -0.002 0.000 0.265 112 M C 0.572 176.897 176.300 0.043 0.000 1.079 112 M CA 1.452 56.796 55.300 0.074 0.000 1.150 112 M CB -0.584 32.049 32.600 0.055 0.000 1.366 112 M HN 0.507 nan 8.290 nan 0.000 0.433 113 N N -0.596 118.122 118.700 0.030 0.000 2.171 113 N HA 0.115 4.854 4.740 -0.002 0.000 0.212 113 N C 0.341 175.864 175.510 0.023 0.000 1.184 113 N CA -0.176 52.885 53.050 0.018 0.000 0.888 113 N CB 1.011 39.501 38.487 0.005 0.000 1.038 113 N HN 0.097 nan 8.380 nan 0.000 0.517 114 R N 1.632 122.160 120.500 0.046 0.000 2.621 114 R HA 0.447 4.786 4.340 -0.002 0.000 0.284 114 R C -1.359 175.068 176.300 0.211 0.000 0.998 114 R CA -0.666 55.476 56.100 0.070 0.000 0.895 114 R CB 1.686 31.982 30.300 -0.007 0.000 1.195 114 R HN -0.038 nan 8.270 nan 0.000 0.450 115 V N 1.136 121.130 119.914 0.135 0.000 2.716 115 V HA 0.669 4.788 4.120 -0.002 0.000 0.304 115 V C -2.519 173.611 176.094 0.060 0.000 1.053 115 V CA -2.336 60.004 62.300 0.065 0.000 0.984 115 V CB 1.100 32.905 31.823 -0.030 0.000 1.021 115 V HN 0.661 nan 8.190 nan 0.000 0.467 116 P HA 0.346 nan 4.420 nan 0.000 0.274 116 P C -2.632 174.665 177.300 -0.005 0.000 1.231 116 P CA -1.263 61.762 63.100 -0.125 0.000 0.790 116 P CB -0.112 31.356 31.700 -0.386 0.000 0.951 117 P HA 0.128 nan 4.420 nan 0.000 0.272 117 P C -2.110 175.227 177.300 0.062 0.000 1.230 117 P CA -1.510 61.622 63.100 0.054 0.000 0.788 117 P CB -0.145 31.593 31.700 0.064 0.000 0.949 118 P HA -0.203 nan 4.420 nan 0.000 0.216 118 P C 1.639 178.977 177.300 0.062 0.000 1.154 118 P CA 2.016 65.148 63.100 0.054 0.000 0.865 118 P CB -0.252 31.471 31.700 0.038 0.000 0.789 119 R N -0.596 119.939 120.500 0.057 0.000 2.148 119 R HA 0.023 4.362 4.340 -0.002 0.000 0.227 119 R C 2.042 178.381 176.300 0.065 0.000 1.103 119 R CA 1.550 57.680 56.100 0.050 0.000 0.983 119 R CB -1.302 29.025 30.300 0.044 0.000 0.874 119 R HN 0.072 nan 8.270 nan 0.000 0.451 120 A N 1.972 124.855 122.820 0.104 0.000 1.897 120 A HA 0.057 4.376 4.320 -0.002 0.000 0.215 120 A C 2.282 179.999 177.584 0.222 0.000 1.181 120 A CA 0.712 52.835 52.037 0.144 0.000 0.620 120 A CB -0.329 18.803 19.000 0.219 0.000 0.821 120 A HN 0.256 nan 8.150 nan 0.000 0.443 121 L N -1.006 120.368 121.223 0.251 0.000 2.141 121 L HA -0.143 4.196 4.340 -0.002 0.000 0.209 121 L C 2.823 179.775 176.870 0.137 0.000 1.094 121 L CA 1.095 56.120 54.840 0.308 0.000 0.763 121 L CB -0.456 41.749 42.059 0.244 0.000 0.908 121 L HN 0.350 nan 8.230 nan 0.000 0.437 122 R N 0.005 120.542 120.500 0.062 0.000 2.075 122 R HA -0.095 4.244 4.340 -0.002 0.000 0.232 122 R C 2.484 178.763 176.300 -0.036 0.000 1.126 122 R CA 1.233 57.329 56.100 -0.007 0.000 0.963 122 R CB -0.455 29.843 30.300 -0.004 0.000 0.858 122 R HN 0.327 nan 8.270 nan 0.000 0.435 123 A N 1.403 124.208 122.820 -0.024 0.000 1.908 123 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 123 A C 2.369 179.883 177.584 -0.117 0.000 1.181 123 A CA 1.900 53.894 52.037 -0.073 0.000 0.627 123 A CB -0.636 18.319 19.000 -0.075 0.000 0.818 123 A HN 0.412 nan 8.150 nan 0.000 0.445 124 A N -0.877 121.887 122.820 -0.093 0.000 1.873 124 A HA -0.175 4.144 4.320 -0.002 0.000 0.215 124 A C 2.124 179.628 177.584 -0.132 0.000 1.186 124 A CA 1.512 53.489 52.037 -0.100 0.000 0.616 124 A CB -0.575 18.498 19.000 0.122 0.000 0.823 124 A HN 0.636 nan 8.150 nan 0.000 0.442 125 Q N -0.540 119.137 119.800 -0.204 0.000 2.167 125 Q HA -0.156 4.183 4.340 -0.002 0.000 0.202 125 Q C 2.010 177.901 176.000 -0.182 0.000 0.970 125 Q CA 1.247 56.859 55.803 -0.318 0.000 0.855 125 Q CB -0.290 28.194 28.738 -0.423 0.000 0.911 125 Q HN 0.800 nan 8.270 nan 0.000 0.438 126 N N 0.822 119.441 118.700 -0.136 0.000 2.216 126 N HA -0.143 4.596 4.740 -0.002 0.000 0.183 126 N C 1.963 177.413 175.510 -0.100 0.000 1.017 126 N CA 0.464 53.453 53.050 -0.102 0.000 0.861 126 N CB 0.128 38.565 38.487 -0.084 0.000 0.986 126 N HN 0.148 nan 8.380 nan 0.000 0.428 127 L N 1.765 122.910 121.223 -0.129 0.000 2.042 127 L HA -0.097 4.241 4.340 -0.002 0.000 0.210 127 L C 2.189 179.039 176.870 -0.033 0.000 1.076 127 L CA 1.372 56.127 54.840 -0.141 0.000 0.749 127 L CB -0.570 41.299 42.059 -0.317 0.000 0.893 127 L HN 0.183 nan 8.230 nan 0.000 0.432 128 L N -0.674 120.495 121.223 -0.090 0.000 2.056 128 L HA -0.141 4.198 4.340 -0.002 0.000 0.207 128 L C 2.734 179.482 176.870 -0.203 0.000 1.078 128 L CA 1.106 55.858 54.840 -0.148 0.000 0.749 128 L CB -1.191 40.750 42.059 -0.197 0.000 0.901 128 L HN 0.371 nan 8.230 nan 0.000 0.433 129 A N -0.644 122.102 122.820 -0.124 0.000 1.940 129 A HA -0.293 4.026 4.320 -0.002 0.000 0.219 129 A C 2.512 180.019 177.584 -0.128 0.000 1.176 129 A CA 1.960 53.941 52.037 -0.094 0.000 0.631 129 A CB -1.270 17.694 19.000 -0.060 0.000 0.814 129 A HN 0.586 nan 8.150 nan 0.000 0.446 130 c N -0.744 117.787 118.600 -0.115 0.000 2.436 130 c HA 0.006 4.575 4.570 -0.002 0.000 0.277 130 c C 2.994 176.908 174.090 -0.293 0.000 1.241 130 c CA 1.266 57.524 56.329 -0.117 0.000 1.721 130 c CB -1.571 40.935 42.510 -0.006 0.000 2.043 130 c HN 0.631 nan 8.230 nan 0.000 0.472 131 G N -0.269 108.273 108.800 -0.431 0.000 2.442 131 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.219 131 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.219 131 G C 1.713 176.220 174.900 -0.656 0.000 1.141 131 G CA 1.368 45.822 45.100 -1.078 0.000 0.763 131 G HN 0.470 nan 8.290 nan 0.000 0.554 132 V N 1.369 121.040 119.914 -0.405 0.000 2.307 132 V HA -0.076 4.043 4.120 -0.002 0.000 0.245 132 V C 3.325 179.297 176.094 -0.204 0.000 1.045 132 V CA 1.943 64.090 62.300 -0.254 0.000 1.024 132 V CB -0.802 30.945 31.823 -0.127 0.000 0.651 132 V HN 0.472 nan 8.190 nan 0.000 0.449 133 A N -0.235 122.475 122.820 -0.184 0.000 1.908 133 A HA -0.185 4.134 4.320 -0.002 0.000 0.218 133 A C 2.123 179.609 177.584 -0.163 0.000 1.181 133 A CA 1.844 53.798 52.037 -0.139 0.000 0.627 133 A CB -0.592 18.341 19.000 -0.111 0.000 0.818 133 A HN 0.526 nan 8.150 nan 0.000 0.445 134 L N -1.358 119.718 121.223 -0.245 0.000 2.552 134 L HA 0.103 4.442 4.340 -0.002 0.000 0.227 134 L C 1.795 178.520 176.870 -0.241 0.000 1.146 134 L CA 0.558 55.248 54.840 -0.250 0.000 0.858 134 L CB -0.394 41.446 42.059 -0.366 0.000 0.969 134 L HN 0.632 nan 8.230 nan 0.000 0.451 135 G N -0.497 108.156 108.800 -0.244 0.000 2.162 135 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.260 135 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.260 135 G C 0.981 175.745 174.900 -0.227 0.000 0.976 135 G CA 0.479 45.467 45.100 -0.188 0.000 0.655 135 G HN 0.446 nan 8.290 nan 0.000 0.533 136 A N -0.927 121.656 122.820 -0.394 0.000 2.067 136 A HA 0.635 4.954 4.320 -0.002 0.000 0.217 136 A C 1.137 178.557 177.584 -0.274 0.000 1.156 136 A CA 1.122 52.925 52.037 -0.391 0.000 0.683 136 A CB 0.134 18.641 19.000 -0.822 0.000 0.808 136 A HN 0.722 nan 8.150 nan 0.000 0.455 137 L N -0.570 120.452 121.223 -0.336 0.000 2.354 137 L HA 0.430 4.769 4.340 -0.002 0.000 0.269 137 L C 0.050 176.845 176.870 -0.125 0.000 1.005 137 L CA -0.999 53.711 54.840 -0.217 0.000 0.819 137 L CB 1.895 43.722 42.059 -0.385 0.000 1.311 137 L HN 0.147 nan 8.230 nan 0.000 0.423 138 R N 0.221 120.705 120.500 -0.026 0.000 2.623 138 R HA -0.006 4.333 4.340 -0.002 0.000 0.271 138 R C 1.394 177.746 176.300 0.086 0.000 1.043 138 R CA 0.403 56.513 56.100 0.018 0.000 1.083 138 R CB 0.837 31.149 30.300 0.019 0.000 0.974 138 R HN 0.826 nan 8.270 nan 0.000 0.436 139 S N 1.833 117.568 115.700 0.059 0.000 2.400 139 S HA -0.242 4.227 4.470 -0.002 0.000 0.232 139 S C 0.884 175.589 174.600 0.174 0.000 1.025 139 S CA 1.594 59.852 58.200 0.098 0.000 0.993 139 S CB -0.467 62.765 63.200 0.053 0.000 0.808 139 S HN 0.868 nan 8.310 nan 0.000 0.478 140 N N 0.446 119.220 118.700 0.124 0.000 2.546 140 N HA 0.246 4.985 4.740 -0.002 0.000 0.286 140 N C -0.056 175.493 175.510 0.065 0.000 1.259 140 N CA -1.048 52.072 53.050 0.116 0.000 0.939 140 N CB -0.178 38.337 38.487 0.046 0.000 1.243 140 N HN 0.638 nan 8.380 nan 0.000 0.511 141 Y N -0.195 120.102 120.300 -0.005 0.000 2.459 141 Y HA 0.243 4.792 4.550 -0.002 0.000 0.349 141 Y C -0.233 175.715 175.900 0.081 0.000 1.266 141 Y CA -0.690 57.369 58.100 -0.068 0.000 1.483 141 Y CB 0.528 38.904 38.460 -0.139 0.000 1.362 141 Y HN 0.107 nan 8.280 nan 0.000 0.628 142 E N 1.375 121.635 120.200 0.100 0.000 2.210 142 E HA 0.531 4.880 4.350 -0.002 0.000 0.266 142 E C -1.455 175.370 176.600 0.375 0.000 0.883 142 E CA -1.115 55.385 56.400 0.165 0.000 0.761 142 E CB 2.560 32.397 29.700 0.229 0.000 1.156 142 E HN 0.515 nan 8.360 nan 0.000 0.412 143 V N 3.600 123.695 119.914 0.302 0.000 2.472 143 V HA 0.365 4.484 4.120 -0.002 0.000 0.290 143 V C -0.057 176.115 176.094 0.130 0.000 1.037 143 V CA -0.577 61.940 62.300 0.361 0.000 0.908 143 V CB 1.304 33.447 31.823 0.533 0.000 0.985 143 V HN 0.534 nan 8.190 nan 0.000 0.454 144 K N 2.357 122.845 120.400 0.147 0.000 2.385 144 K HA 0.587 4.905 4.320 -0.002 0.000 0.248 144 K C 0.015 176.721 176.600 0.176 0.000 0.955 144 K CA -0.493 55.803 56.287 0.015 0.000 0.816 144 K CB 2.483 34.866 32.500 -0.195 0.000 1.250 144 K HN 0.825 nan 8.250 nan 0.000 0.434 145 G N -0.249 108.723 108.800 0.288 0.000 2.448 145 G HA2 0.078 4.037 3.960 -0.002 0.000 0.285 145 G HA3 0.078 4.037 3.960 -0.002 0.000 0.285 145 G C 0.715 175.725 174.900 0.182 0.000 1.176 145 G CA -0.145 45.138 45.100 0.304 0.000 0.852 145 G HN 0.849 nan 8.290 nan 0.000 0.530 146 H N 1.243 120.340 119.070 0.045 0.000 2.353 146 H HA -0.194 4.362 4.556 -0.001 0.000 0.298 146 H C 2.583 177.875 175.328 -0.060 0.000 1.103 146 H CA 1.691 57.745 56.048 0.010 0.000 1.293 146 H CB 0.291 30.087 29.762 0.057 0.000 1.372 146 H HN 0.604 nan 8.280 nan 0.000 0.501 147 R N 0.252 120.720 120.500 -0.054 0.000 2.285 147 R HA -0.074 4.265 4.340 -0.002 0.000 0.213 147 R C 0.732 176.948 176.300 -0.138 0.000 1.068 147 R CA 1.520 57.502 56.100 -0.198 0.000 1.004 147 R CB 0.061 30.151 30.300 -0.350 0.000 0.873 147 R HN 0.353 nan 8.270 nan 0.000 0.467 148 D N 0.847 121.212 120.400 -0.058 0.000 2.348 148 D HA -0.033 4.606 4.640 -0.002 0.000 0.211 148 D C 1.586 177.782 176.300 -0.173 0.000 0.998 148 D CA 1.089 55.056 54.000 -0.055 0.000 0.873 148 D CB 0.926 41.731 40.800 0.009 0.000 0.925 148 D HN 0.354 nan 8.370 nan 0.000 0.524 149 V N -3.724 116.055 119.914 -0.225 0.000 3.451 149 V HA 0.303 4.422 4.120 -0.002 0.000 0.288 149 V C 0.210 176.236 176.094 -0.113 0.000 1.502 149 V CA -0.165 61.927 62.300 -0.346 0.000 1.026 149 V CB 0.879 32.119 31.823 -0.971 0.000 0.840 149 V HN -0.189 nan 8.190 nan 0.000 0.437 150 Q N 0.124 119.889 119.800 -0.059 0.000 2.511 150 Q HA 0.484 4.822 4.340 -0.002 0.000 0.289 150 Q C -3.102 172.835 176.000 -0.106 0.000 1.021 150 Q CA -1.780 54.006 55.803 -0.027 0.000 0.785 150 Q CB 2.296 31.062 28.738 0.047 0.000 1.472 150 Q HN 0.038 nan 8.270 nan 0.000 0.411 151 P HA 0.105 nan 4.420 nan 0.000 0.263 151 P C -0.674 176.539 177.300 -0.145 0.000 1.276 151 P CA 0.965 64.010 63.100 -0.091 0.000 0.986 151 P CB 0.133 31.806 31.700 -0.045 0.000 1.105 152 T N 1.787 116.230 114.554 -0.185 0.000 2.774 152 T HA 0.210 4.559 4.350 -0.002 0.000 0.325 152 T C 0.406 174.986 174.700 -0.201 0.000 1.753 152 T CA -0.558 61.414 62.100 -0.212 0.000 1.024 152 T CB 0.294 68.913 68.868 -0.414 0.000 1.628 152 T HN -0.014 nan 8.240 nan 0.000 0.497 153 L N 1.456 122.597 121.223 -0.137 0.000 2.416 153 L HA 0.282 4.621 4.340 -0.002 0.000 0.216 153 L C 1.646 178.380 176.870 -0.226 0.000 1.098 153 L CA 0.139 54.895 54.840 -0.140 0.000 0.840 153 L CB -0.047 41.988 42.059 -0.040 0.000 0.981 153 L HN 0.656 nan 8.230 nan 0.000 0.462 154 S N 1.774 117.349 115.700 -0.209 0.000 2.558 154 S HA 0.052 4.521 4.470 -0.002 0.000 0.288 154 S C -1.518 172.945 174.600 -0.228 0.000 1.318 154 S CA -0.946 57.040 58.200 -0.358 0.000 1.056 154 S CB 0.594 63.876 63.200 0.136 0.000 0.853 154 S HN 0.044 nan 8.310 nan 0.000 0.505 155 P HA 0.254 nan 4.420 nan 0.000 0.256 155 P C 0.386 177.332 177.300 -0.590 0.000 1.384 155 P CA 0.321 63.182 63.100 -0.399 0.000 0.879 155 P CB -0.797 30.845 31.700 -0.096 0.000 1.403 156 G N 1.034 109.510 108.800 -0.540 0.000 2.788 156 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.686 156 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.686 156 G C 0.048 174.915 174.900 -0.055 0.000 1.147 156 G CA -0.481 44.517 45.100 -0.171 0.000 0.755 156 G HN -0.042 nan 8.290 nan 0.000 0.634 157 D N 0.898 121.285 120.400 -0.022 0.000 2.126 157 D HA -0.141 4.498 4.640 -0.002 0.000 0.190 157 D C 2.559 178.873 176.300 0.022 0.000 1.001 157 D CA 1.506 55.508 54.000 0.003 0.000 0.841 157 D CB 0.058 40.857 40.800 -0.002 0.000 0.949 157 D HN 0.410 nan 8.370 nan 0.000 0.446 158 R N 0.028 120.538 120.500 0.016 0.000 2.092 158 R HA -0.029 4.310 4.340 -0.002 0.000 0.231 158 R C 2.240 178.483 176.300 -0.096 0.000 1.119 158 R CA 0.213 56.302 56.100 -0.019 0.000 0.970 158 R CB -1.060 29.247 30.300 0.012 0.000 0.864 158 R HN 0.251 nan 8.270 nan 0.000 0.440 159 L N -0.094 121.063 121.223 -0.110 0.000 2.109 159 L HA -0.094 4.245 4.340 -0.002 0.000 0.207 159 L C 2.081 178.763 176.870 -0.312 0.000 1.086 159 L CA 1.492 56.142 54.840 -0.316 0.000 0.760 159 L CB -0.862 40.939 42.059 -0.429 0.000 0.910 159 L HN 0.089 nan 8.230 nan 0.000 0.437 160 Y N 0.824 120.939 120.300 -0.308 0.000 2.165 160 Y HA -0.288 4.262 4.550 -0.001 0.000 0.286 160 Y C 2.604 178.285 175.900 -0.364 0.000 1.155 160 Y CA 2.262 60.174 58.100 -0.313 0.000 1.164 160 Y CB -0.234 38.096 38.460 -0.217 0.000 0.978 160 Y HN 0.450 nan 8.280 nan 0.000 0.513 161 E N -0.240 119.802 120.200 -0.263 0.000 2.204 161 E HA -0.193 4.156 4.350 -0.002 0.000 0.195 161 E C 2.048 178.401 176.600 -0.412 0.000 0.990 161 E CA 1.444 57.651 56.400 -0.322 0.000 0.821 161 E CB -0.253 29.353 29.700 -0.157 0.000 0.750 161 E HN 0.619 nan 8.360 nan 0.000 0.477 162 I N 0.892 121.198 120.570 -0.440 0.000 2.339 162 I HA -0.174 3.995 4.170 -0.002 0.000 0.245 162 I C 2.451 178.078 176.117 -0.817 0.000 1.096 162 I CA 0.560 61.581 61.300 -0.465 0.000 1.408 162 I CB -0.233 37.536 38.000 -0.384 0.000 1.092 162 I HN 0.231 nan 8.210 nan 0.000 0.423 163 I N -1.075 118.831 120.570 -1.106 0.000 2.493 163 I HA -0.241 3.928 4.170 -0.002 0.000 0.254 163 I C 2.132 177.618 176.117 -1.053 0.000 1.160 163 I CA 1.368 61.783 61.300 -1.474 0.000 1.445 163 I CB -0.631 36.708 38.000 -1.101 0.000 1.086 163 I HN 0.274 nan 8.210 nan 0.000 0.433 164 Q N 0.749 119.825 119.800 -1.206 0.000 2.291 164 Q HA -0.140 4.199 4.340 -0.002 0.000 0.206 164 Q C 2.007 177.651 176.000 -0.593 0.000 0.976 164 Q CA 1.820 56.768 55.803 -1.425 0.000 0.875 164 Q CB -0.136 27.934 28.738 -1.113 0.000 0.927 164 Q HN 0.537 nan 8.270 nan 0.000 0.450 165 T N -0.315 114.006 114.554 -0.389 0.000 3.067 165 T HA -0.038 4.311 4.350 -0.002 0.000 0.257 165 T C -0.174 174.622 174.700 0.160 0.000 1.105 165 T CA -0.126 61.917 62.100 -0.094 0.000 1.104 165 T CB 0.071 68.895 68.868 -0.074 0.000 0.925 165 T HN 0.197 nan 8.240 nan 0.000 0.498 166 W N 1.811 123.083 121.300 -0.046 0.000 2.148 166 W HA 0.243 4.902 4.660 -0.000 0.000 0.347 166 W C 1.991 178.542 176.519 0.053 0.000 1.288 166 W CA -1.167 56.203 57.345 0.041 0.000 1.252 166 W CB -0.180 29.345 29.460 0.109 0.000 1.156 166 W HN 0.027 nan 8.180 nan 0.000 0.580 167 S N 1.105 116.932 115.700 0.212 0.000 2.368 167 S HA -0.251 4.218 4.470 -0.002 0.000 0.226 167 S C 1.465 175.993 174.600 -0.121 0.000 1.044 167 S CA 1.670 59.869 58.200 -0.001 0.000 1.062 167 S CB -0.420 62.730 63.200 -0.084 0.000 0.931 167 S HN 0.492 nan 8.310 nan 0.000 0.440 168 H N -1.373 117.713 119.070 0.027 0.000 2.526 168 H HA 0.130 4.685 4.556 -0.002 0.000 0.274 168 H C -0.229 175.123 175.328 0.039 0.000 0.999 168 H CA -0.075 55.894 56.048 -0.131 0.000 1.157 168 H CB -0.239 29.139 29.762 -0.640 0.000 1.407 168 H HN 0.507 nan 8.280 nan 0.000 0.568 169 Y N 2.187 122.582 120.300 0.159 0.000 2.526 169 Y HA 0.090 4.638 4.550 -0.002 0.000 0.330 169 Y C 0.274 176.213 175.900 0.065 0.000 1.156 169 Y CA 0.120 58.291 58.100 0.119 0.000 1.419 169 Y CB 0.280 38.769 38.460 0.048 0.000 1.250 169 Y HN -0.009 nan 8.280 nan 0.000 0.540 170 R N 5.060 125.175 120.500 -0.642 0.000 2.510 170 R HA 0.673 5.012 4.340 -0.002 0.000 0.294 170 R C -1.219 174.716 176.300 -0.609 0.000 1.056 170 R CA -0.432 55.423 56.100 -0.409 0.000 0.918 170 R CB 0.778 31.017 30.300 -0.102 0.000 1.187 170 R HN 0.818 nan 8.270 nan 0.000 0.437 171 A N 0.000 122.555 122.820 -0.442 0.000 2.254 171 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 171 A CA 0.000 51.909 52.037 -0.214 0.000 0.836 171 A CB 0.000 19.049 19.000 0.081 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486