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 3nkw_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 0.000 176.585 176.600 -0.025 0.000 1.382 1 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 1 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 2 D N 1.085 121.468 120.400 -0.028 0.000 3.133 2 D HA -0.116 4.525 4.640 0.001 0.000 0.239 2 D C -2.306 173.966 176.300 -0.048 0.000 1.136 2 D CA 1.137 55.114 54.000 -0.039 0.000 0.898 2 D CB -0.100 40.672 40.800 -0.045 0.000 0.959 2 D HN 0.287 nan 8.370 nan 0.000 0.415 3 P HA 0.253 nan 4.420 nan 0.000 0.312 3 P C -2.305 174.971 177.300 -0.039 0.000 1.397 3 P CA -0.219 62.857 63.100 -0.040 0.000 1.197 3 P CB 0.335 32.020 31.700 -0.025 0.000 1.605 4 P HA 0.314 nan 4.420 nan 0.000 0.274 4 P C 0.237 177.517 177.300 -0.034 0.000 1.231 4 P CA -0.013 63.068 63.100 -0.031 0.000 0.790 4 P CB 0.463 32.146 31.700 -0.029 0.000 0.951 5 A N -0.053 122.753 122.820 -0.025 0.000 2.748 5 A HA -0.237 4.083 4.320 0.001 0.000 0.297 5 A C 0.911 178.479 177.584 -0.027 0.000 1.508 5 A CA 0.823 52.846 52.037 -0.024 0.000 0.799 5 A CB -2.212 16.773 19.000 -0.025 0.000 1.011 5 A HN 0.718 nan 8.150 nan 0.000 0.500 6 c N -1.373 117.213 118.600 -0.023 0.000 2.894 6 c HA 0.583 5.153 4.570 0.001 0.000 0.266 6 c C 1.866 175.949 174.090 -0.012 0.000 1.773 6 c CA 0.559 56.876 56.329 -0.019 0.000 1.953 6 c CB -0.054 42.457 42.510 0.002 0.000 1.978 6 c HN 1.328 nan 8.230 nan 0.000 0.615 7 G N -0.361 108.437 108.800 -0.003 0.000 2.938 7 G HA2 0.538 4.499 3.960 0.001 0.000 0.258 7 G HA3 0.538 4.499 3.960 0.001 0.000 0.258 7 G C -0.995 173.894 174.900 -0.018 0.000 1.356 7 G CA 0.128 45.215 45.100 -0.022 0.000 1.052 7 G HN 1.091 nan 8.290 nan 0.000 0.550 8 S N -0.196 115.481 115.700 -0.039 0.000 2.488 8 S HA 0.603 5.074 4.470 0.001 0.000 0.310 8 S C -0.439 174.119 174.600 -0.070 0.000 1.093 8 S CA -0.533 57.642 58.200 -0.043 0.000 1.129 8 S CB 0.289 63.462 63.200 -0.045 0.000 0.989 8 S HN 0.398 nan 8.310 nan 0.000 0.479 9 I N 2.614 123.157 120.570 -0.045 0.000 2.404 9 I HA 0.311 4.482 4.170 0.001 0.000 0.293 9 I C -0.416 175.669 176.117 -0.053 0.000 0.992 9 I CA -1.251 60.017 61.300 -0.053 0.000 1.149 9 I CB 2.079 40.099 38.000 0.033 0.000 1.315 9 I HN 0.303 nan 8.210 nan 0.000 0.446 10 V N 8.826 128.650 119.914 -0.150 0.000 2.415 10 V HA 0.142 4.262 4.120 0.001 0.000 0.267 10 V C -1.761 174.416 176.094 0.138 0.000 1.042 10 V CA -1.248 60.999 62.300 -0.089 0.000 1.000 10 V CB 0.235 31.854 31.823 -0.340 0.000 1.015 10 V HN 0.572 nan 8.190 nan 0.000 0.478 11 P HA 0.201 nan 4.420 nan 0.000 0.272 11 P C 0.628 178.005 177.300 0.128 0.000 1.230 11 P CA -0.362 62.826 63.100 0.146 0.000 0.788 11 P CB 1.110 32.847 31.700 0.061 0.000 0.949 12 R N 1.041 121.521 120.500 -0.034 0.000 2.122 12 R HA -0.217 4.123 4.340 0.001 0.000 0.236 12 R C 2.463 178.397 176.300 -0.611 0.000 1.129 12 R CA 1.921 57.678 56.100 -0.571 0.000 0.925 12 R CB -0.702 29.373 30.300 -0.375 0.000 0.850 12 R HN 0.420 nan 8.270 nan 0.000 0.431 13 R N 0.644 120.972 120.500 -0.287 0.000 2.162 13 R HA -0.254 4.086 4.340 0.001 0.000 0.245 13 R C 2.304 178.520 176.300 -0.140 0.000 1.129 13 R CA 2.239 58.224 56.100 -0.191 0.000 0.940 13 R CB -0.464 29.779 30.300 -0.095 0.000 0.875 13 R HN 0.404 nan 8.270 nan 0.000 0.437 14 E N -0.187 119.983 120.200 -0.050 0.000 2.118 14 E HA -0.197 4.154 4.350 0.001 0.000 0.195 14 E C 1.257 177.944 176.600 0.144 0.000 0.992 14 E CA 1.492 57.924 56.400 0.053 0.000 0.804 14 E CB -0.116 29.641 29.700 0.095 0.000 0.741 14 E HN 0.652 nan 8.360 nan 0.000 0.458 15 W N -0.076 121.280 121.300 0.094 0.000 3.353 15 W HA 0.308 4.969 4.660 0.002 0.000 0.304 15 W C -0.492 176.065 176.519 0.063 0.000 1.273 15 W CA -0.446 56.968 57.345 0.116 0.000 1.773 15 W CB 0.035 29.619 29.460 0.206 0.000 1.095 15 W HN -0.131 nan 8.180 nan 0.000 0.676 16 R N 0.809 121.198 120.500 -0.185 0.000 3.152 16 R HA -0.184 4.156 4.340 0.001 0.000 0.252 16 R C 0.156 176.228 176.300 -0.381 0.000 0.930 16 R CA 1.025 57.000 56.100 -0.207 0.000 0.642 16 R CB -2.098 28.183 30.300 -0.032 0.000 1.205 16 R HN 0.382 nan 8.270 nan 0.000 0.452 17 A N 1.106 123.425 122.820 -0.835 0.000 2.287 17 A HA 0.596 4.917 4.320 0.001 0.000 0.273 17 A C 0.864 178.238 177.584 -0.350 0.000 1.091 17 A CA -0.486 51.021 52.037 -0.883 0.000 0.817 17 A CB 0.523 18.750 19.000 -1.288 0.000 1.069 17 A HN 0.361 nan 8.150 nan 0.000 0.492 18 L N 0.897 122.015 121.223 -0.176 0.000 2.417 18 L HA 0.411 4.751 4.340 0.001 0.000 0.268 18 L C 1.103 177.916 176.870 -0.094 0.000 1.158 18 L CA -0.338 54.449 54.840 -0.087 0.000 0.819 18 L CB 0.799 42.851 42.059 -0.012 0.000 1.112 18 L HN 0.806 nan 8.230 nan 0.000 0.458 19 A N 2.628 125.405 122.820 -0.071 0.000 2.561 19 A HA 0.088 4.408 4.320 0.001 0.000 0.251 19 A C 0.596 178.164 177.584 -0.027 0.000 1.062 19 A CA 0.179 52.182 52.037 -0.055 0.000 0.761 19 A CB -0.034 18.942 19.000 -0.040 0.000 0.986 19 A HN 0.699 nan 8.150 nan 0.000 0.510 20 S N 1.605 117.290 115.700 -0.026 0.000 2.563 20 S HA 0.071 4.542 4.470 0.001 0.000 0.284 20 S C 0.773 175.372 174.600 -0.001 0.000 1.331 20 S CA 0.270 58.469 58.200 -0.002 0.000 1.047 20 S CB 0.160 63.356 63.200 -0.007 0.000 0.859 20 S HN 0.690 nan 8.310 nan 0.000 0.514 21 E N 1.551 121.756 120.200 0.008 0.000 2.660 21 E HA 0.151 4.501 4.350 0.001 0.000 0.216 21 E C -0.484 176.114 176.600 -0.003 0.000 0.986 21 E CA -0.270 56.133 56.400 0.004 0.000 1.037 21 E CB 0.492 30.200 29.700 0.013 0.000 1.041 21 E HN 0.490 nan 8.360 nan 0.000 0.480 22 c N 1.308 119.903 118.600 -0.009 0.000 2.632 22 c HA 0.213 4.784 4.570 0.001 0.000 0.415 22 c C 1.695 175.774 174.090 -0.019 0.000 1.332 22 c CA 0.077 56.392 56.329 -0.023 0.000 1.874 22 c CB -0.162 42.329 42.510 -0.032 0.000 2.596 22 c HN 0.444 nan 8.230 nan 0.000 0.590 23 R N 1.132 121.618 120.500 -0.023 0.000 2.412 23 R HA 0.121 4.462 4.340 0.001 0.000 0.212 23 R C 0.195 176.486 176.300 -0.014 0.000 0.878 23 R CA -0.108 55.983 56.100 -0.015 0.000 1.022 23 R CB 0.258 30.550 30.300 -0.013 0.000 1.265 23 R HN 0.731 nan 8.270 nan 0.000 0.620 24 E N 1.950 122.136 120.200 -0.024 0.000 2.360 24 E HA 0.144 4.495 4.350 0.001 0.000 0.269 24 E C -0.324 176.272 176.600 -0.007 0.000 1.022 24 E CA 0.289 56.677 56.400 -0.021 0.000 0.887 24 E CB 1.049 30.727 29.700 -0.037 0.000 0.990 24 E HN -0.003 nan 8.360 nan 0.000 0.426 25 R N 1.999 122.503 120.500 0.006 0.000 2.778 25 R HA 0.491 4.832 4.340 0.001 0.000 0.277 25 R C -0.394 175.929 176.300 0.038 0.000 0.977 25 R CA -0.815 55.300 56.100 0.025 0.000 0.950 25 R CB 1.351 31.668 30.300 0.028 0.000 1.165 25 R HN 0.337 nan 8.270 nan 0.000 0.474 26 L N 0.592 121.853 121.223 0.063 0.000 2.399 26 L HA 0.376 4.716 4.340 0.001 0.000 0.265 26 L C 0.128 177.044 176.870 0.077 0.000 1.089 26 L CA -0.477 54.413 54.840 0.083 0.000 0.802 26 L CB 1.774 43.908 42.059 0.125 0.000 1.180 26 L HN 0.547 nan 8.230 nan 0.000 0.454 27 T N 2.396 116.995 114.554 0.075 0.000 2.811 27 T HA 0.307 4.657 4.350 0.001 0.000 0.309 27 T C 0.146 174.888 174.700 0.071 0.000 1.005 27 T CA -0.529 61.609 62.100 0.062 0.000 0.955 27 T CB 0.013 68.911 68.868 0.050 0.000 0.970 27 T HN 0.399 nan 8.240 nan 0.000 0.496 28 R N 3.782 124.319 120.500 0.061 0.000 2.643 28 R HA 0.270 4.611 4.340 0.001 0.000 0.270 28 R C -1.960 174.357 176.300 0.029 0.000 1.061 28 R CA -1.258 54.869 56.100 0.046 0.000 1.107 28 R CB 0.039 30.355 30.300 0.027 0.000 0.999 28 R HN 0.411 nan 8.270 nan 0.000 0.460 29 P HA 0.094 nan 4.420 nan 0.000 0.278 29 P C -0.612 176.719 177.300 0.051 0.000 1.238 29 P CA -0.326 62.783 63.100 0.014 0.000 0.794 29 P CB 0.963 32.662 31.700 -0.001 0.000 0.955 30 V N 4.027 123.985 119.914 0.073 0.000 2.546 30 V HA 0.191 4.311 4.120 0.001 0.000 0.284 30 V C 2.053 178.211 176.094 0.107 0.000 1.050 30 V CA -0.103 62.274 62.300 0.129 0.000 0.981 30 V CB 1.067 33.006 31.823 0.194 0.000 0.990 30 V HN 0.650 nan 8.190 nan 0.000 0.474 31 R N 2.838 123.396 120.500 0.097 0.000 2.189 31 R HA 0.119 4.459 4.340 0.001 0.000 0.203 31 R C -0.419 175.782 176.300 -0.165 0.000 1.012 31 R CA 0.549 56.596 56.100 -0.087 0.000 1.015 31 R CB 0.258 30.389 30.300 -0.282 0.000 0.938 31 R HN 0.647 nan 8.270 nan 0.000 0.472 32 Y N -0.722 119.740 120.300 0.270 0.000 2.468 32 Y HA 0.495 5.046 4.550 0.001 0.000 0.342 32 Y C -0.638 175.424 175.900 0.271 0.000 1.021 32 Y CA -0.979 57.306 58.100 0.309 0.000 1.079 32 Y CB 2.362 41.063 38.460 0.401 0.000 1.226 32 Y HN -0.352 nan 8.280 nan 0.000 0.460 33 V N 3.346 123.516 119.914 0.426 0.000 2.577 33 V HA 0.488 4.608 4.120 0.001 0.000 0.303 33 V C -1.083 175.174 176.094 0.271 0.000 1.042 33 V CA -0.909 61.570 62.300 0.298 0.000 0.872 33 V CB 1.959 33.916 31.823 0.223 0.000 0.998 33 V HN 0.509 nan 8.190 nan 0.000 0.423 34 V N 5.431 125.468 119.914 0.205 0.000 2.378 34 V HA 0.437 4.557 4.120 0.001 0.000 0.288 34 V C -0.133 176.044 176.094 0.139 0.000 1.016 34 V CA -0.661 61.732 62.300 0.155 0.000 0.840 34 V CB 1.858 33.771 31.823 0.150 0.000 0.994 34 V HN 0.605 nan 8.190 nan 0.000 0.431 35 V N 5.079 125.102 119.914 0.182 0.000 2.432 35 V HA 0.591 4.711 4.120 0.001 0.000 0.275 35 V C 0.495 176.711 176.094 0.204 0.000 1.043 35 V CA 0.031 62.452 62.300 0.202 0.000 0.925 35 V CB 1.444 33.380 31.823 0.189 0.000 0.985 35 V HN 1.040 nan 8.190 nan 0.000 0.466 36 S N 3.768 119.592 115.700 0.207 0.000 2.709 36 S HA 0.785 5.256 4.470 0.001 0.000 0.302 36 S C -0.873 173.944 174.600 0.362 0.000 1.127 36 S CA -0.797 57.566 58.200 0.272 0.000 0.905 36 S CB 2.267 65.551 63.200 0.140 0.000 1.151 36 S HN 0.940 nan 8.310 nan 0.000 0.510 37 H N -1.241 117.977 119.070 0.247 0.000 2.731 37 H HA 0.549 5.106 4.556 0.001 0.000 0.368 37 H C 0.843 176.278 175.328 0.179 0.000 1.168 37 H CA -0.245 55.960 56.048 0.261 0.000 1.181 37 H CB 0.479 30.473 29.762 0.385 0.000 1.743 37 H HN 0.731 nan 8.280 nan 0.000 0.547 38 T N -1.868 112.714 114.554 0.046 0.000 2.995 38 T HA 0.160 4.510 4.350 0.001 0.000 0.269 38 T C 1.478 176.085 174.700 -0.156 0.000 1.091 38 T CA 1.249 63.346 62.100 -0.004 0.000 1.128 38 T CB -0.512 68.355 68.868 -0.003 0.000 0.891 38 T HN 1.315 nan 8.240 nan 0.000 0.492 39 A N 0.248 122.763 122.820 -0.509 0.000 3.383 39 A HA -0.028 4.293 4.320 0.001 0.000 0.264 39 A C 1.168 178.599 177.584 -0.254 0.000 1.154 39 A CA 1.268 52.989 52.037 -0.527 0.000 1.179 39 A CB -2.355 16.450 19.000 -0.325 0.000 1.133 39 A HN 1.178 nan 8.150 nan 0.000 0.933 40 G N -0.360 108.326 108.800 -0.191 0.000 2.531 40 G HA2 0.602 4.563 3.960 0.001 0.000 0.253 40 G HA3 0.602 4.563 3.960 0.001 0.000 0.253 40 G C 0.468 175.242 174.900 -0.210 0.000 1.439 40 G CA 0.678 45.681 45.100 -0.162 0.000 1.056 40 G HN 1.779 nan 8.290 nan 0.000 0.555 41 S N -1.428 114.138 115.700 -0.223 0.000 2.652 41 S HA 0.479 4.949 4.470 0.001 0.000 0.270 41 S C 0.088 174.507 174.600 -0.302 0.000 1.243 41 S CA -0.526 57.457 58.200 -0.360 0.000 0.999 41 S CB 0.856 63.858 63.200 -0.330 0.000 0.973 41 S HN 0.852 nan 8.310 nan 0.000 0.544 42 H N -1.326 117.704 119.070 -0.067 0.000 2.437 42 H HA 0.762 5.318 4.556 0.001 0.000 0.338 42 H C 0.388 175.709 175.328 -0.013 0.000 1.495 42 H CA -0.849 55.190 56.048 -0.014 0.000 1.453 42 H CB -0.041 29.742 29.762 0.035 0.000 1.707 42 H HN 1.040 nan 8.280 nan 0.000 0.655 43 c N -0.533 118.191 118.600 0.208 0.000 3.171 43 c HA 0.478 5.048 4.570 0.001 0.000 0.336 43 c C -0.815 173.344 174.090 0.115 0.000 1.198 43 c CA -0.446 55.947 56.329 0.107 0.000 1.319 43 c CB 1.743 44.257 42.510 0.006 0.000 1.682 43 c HN 1.098 nan 8.230 nan 0.000 0.497 44 D N 0.318 120.772 120.400 0.091 0.000 2.594 44 D HA 0.250 4.890 4.640 0.001 0.000 0.256 44 D C 0.033 176.376 176.300 0.071 0.000 1.393 44 D CA 0.483 54.533 54.000 0.084 0.000 0.797 44 D CB 0.224 41.069 40.800 0.075 0.000 1.110 44 D HN 1.142 nan 8.370 nan 0.000 0.495 45 T N -3.633 110.964 114.554 0.071 0.000 2.916 45 T HA 0.479 4.830 4.350 0.001 0.000 0.305 45 T C -2.506 172.251 174.700 0.094 0.000 1.119 45 T CA -1.565 60.578 62.100 0.071 0.000 1.008 45 T CB 2.498 71.400 68.868 0.056 0.000 1.129 45 T HN -0.426 nan 8.240 nan 0.000 0.480 46 P HA -0.081 nan 4.420 nan 0.000 0.217 46 P C 1.639 179.023 177.300 0.140 0.000 1.148 46 P CA 1.686 64.880 63.100 0.157 0.000 0.828 46 P CB -0.164 31.604 31.700 0.114 0.000 0.783 47 A N -0.232 122.643 122.820 0.091 0.000 1.902 47 A HA -0.182 4.138 4.320 0.001 0.000 0.217 47 A C 2.334 179.949 177.584 0.052 0.000 1.181 47 A CA 2.410 54.491 52.037 0.072 0.000 0.623 47 A CB -1.363 17.669 19.000 0.053 0.000 0.818 47 A HN 0.363 nan 8.150 nan 0.000 0.443 48 S N -1.358 114.365 115.700 0.038 0.000 2.404 48 S HA -0.115 4.355 4.470 0.001 0.000 0.223 48 S C 1.908 176.480 174.600 -0.048 0.000 1.040 48 S CA 0.983 59.187 58.200 0.005 0.000 0.957 48 S CB -1.142 62.065 63.200 0.012 0.000 0.826 48 S HN 0.540 nan 8.310 nan 0.000 0.491 49 c N 2.577 121.141 118.600 -0.060 0.000 2.413 49 c HA 0.095 4.666 4.570 0.001 0.000 0.277 49 c C 3.253 177.064 174.090 -0.466 0.000 1.265 49 c CA 0.774 56.954 56.329 -0.249 0.000 1.752 49 c CB -1.780 40.618 42.510 -0.187 0.000 1.998 49 c HN 0.753 nan 8.230 nan 0.000 0.489 50 A N -0.582 122.139 122.820 -0.164 0.000 1.930 50 A HA -0.239 4.081 4.320 0.001 0.000 0.217 50 A C 2.173 179.744 177.584 -0.021 0.000 1.175 50 A CA 1.670 53.690 52.037 -0.029 0.000 0.627 50 A CB -0.645 18.501 19.000 0.244 0.000 0.815 50 A HN 0.718 nan 8.150 nan 0.000 0.443 51 Q N -1.284 118.505 119.800 -0.018 0.000 2.123 51 Q HA -0.215 4.125 4.340 0.001 0.000 0.199 51 Q C 2.243 178.205 176.000 -0.064 0.000 0.966 51 Q CA 1.518 57.320 55.803 -0.000 0.000 0.845 51 Q CB -0.080 28.663 28.738 0.009 0.000 0.907 51 Q HN 0.673 nan 8.270 nan 0.000 0.439 52 Q N 0.217 119.934 119.800 -0.137 0.000 2.135 52 Q HA -0.152 4.189 4.340 0.001 0.000 0.204 52 Q C 1.679 177.542 176.000 -0.229 0.000 0.981 52 Q CA 1.877 57.579 55.803 -0.167 0.000 0.856 52 Q CB -0.350 28.276 28.738 -0.187 0.000 0.902 52 Q HN 0.450 nan 8.270 nan 0.000 0.425 53 A N -0.145 122.444 122.820 -0.385 0.000 1.930 53 A HA -0.234 4.087 4.320 0.001 0.000 0.217 53 A C 1.947 179.358 177.584 -0.288 0.000 1.175 53 A CA 1.595 53.289 52.037 -0.572 0.000 0.627 53 A CB -0.472 17.845 19.000 -1.138 0.000 0.815 53 A HN 0.571 nan 8.150 nan 0.000 0.443 54 Q N -0.354 119.455 119.800 0.016 0.000 2.123 54 Q HA -0.140 4.201 4.340 0.001 0.000 0.199 54 Q C 1.852 177.911 176.000 0.098 0.000 0.966 54 Q CA 1.321 57.261 55.803 0.229 0.000 0.845 54 Q CB -0.249 28.627 28.738 0.230 0.000 0.907 54 Q HN 0.614 nan 8.270 nan 0.000 0.439 55 N N 0.441 119.153 118.700 0.020 0.000 2.025 55 N HA -0.148 4.593 4.740 0.001 0.000 0.194 55 N C 1.845 177.375 175.510 0.033 0.000 1.044 55 N CA 1.229 54.287 53.050 0.013 0.000 0.851 55 N CB -0.639 37.831 38.487 -0.027 0.000 1.036 55 N HN 0.001 nan 8.380 nan 0.000 0.422 56 V N 1.261 121.163 119.914 -0.019 0.000 2.317 56 V HA -0.283 3.837 4.120 0.001 0.000 0.251 56 V C 2.483 178.510 176.094 -0.112 0.000 1.065 56 V CA 1.856 64.135 62.300 -0.036 0.000 1.049 56 V CB -0.584 31.175 31.823 -0.106 0.000 0.651 56 V HN 0.453 nan 8.190 nan 0.000 0.450 57 Q N -0.125 119.653 119.800 -0.037 0.000 2.079 57 Q HA -0.193 4.147 4.340 0.001 0.000 0.200 57 Q C 2.520 178.586 176.000 0.111 0.000 0.974 57 Q CA 2.052 57.883 55.803 0.046 0.000 0.840 57 Q CB -0.133 28.759 28.738 0.257 0.000 0.898 57 Q HN 0.789 nan 8.270 nan 0.000 0.430 58 S N -0.355 115.422 115.700 0.129 0.000 2.368 58 S HA -0.215 4.255 4.470 0.001 0.000 0.225 58 S C 1.937 176.637 174.600 0.166 0.000 1.030 58 S CA 1.072 59.348 58.200 0.127 0.000 0.999 58 S CB -0.847 62.414 63.200 0.102 0.000 0.844 58 S HN 0.585 nan 8.310 nan 0.000 0.459 59 Y N 2.895 123.219 120.300 0.040 0.000 2.053 59 Y HA -0.237 4.313 4.550 -0.000 0.000 0.277 59 Y C 2.319 178.262 175.900 0.072 0.000 1.159 59 Y CA 2.014 60.145 58.100 0.052 0.000 1.125 59 Y CB -1.394 37.118 38.460 0.085 0.000 0.969 59 Y HN 0.528 nan 8.280 nan 0.000 0.492 60 H N -1.815 117.099 119.070 -0.260 0.000 2.456 60 H HA -0.091 4.466 4.556 0.000 0.000 0.296 60 H C 2.158 177.364 175.328 -0.203 0.000 1.079 60 H CA 1.088 56.874 56.048 -0.435 0.000 1.322 60 H CB 0.214 29.923 29.762 -0.089 0.000 1.388 60 H HN 0.284 nan 8.280 nan 0.000 0.538 61 V N 0.618 120.593 119.914 0.102 0.000 2.391 61 V HA -0.107 4.013 4.120 0.001 0.000 0.237 61 V C 2.382 178.505 176.094 0.048 0.000 1.046 61 V CA 0.905 63.271 62.300 0.110 0.000 1.053 61 V CB -0.096 31.802 31.823 0.125 0.000 0.704 61 V HN 0.283 nan 8.190 nan 0.000 0.475 62 R N 0.852 121.383 120.500 0.052 0.000 2.070 62 R HA -0.104 4.237 4.340 0.001 0.000 0.233 62 R C 1.975 178.285 176.300 0.016 0.000 1.137 62 R CA 1.934 58.058 56.100 0.040 0.000 0.945 62 R CB -1.034 29.300 30.300 0.057 0.000 0.845 62 R HN 0.621 nan 8.270 nan 0.000 0.430 63 N N 0.308 119.023 118.700 0.024 0.000 2.171 63 N HA -0.023 4.718 4.740 0.001 0.000 0.184 63 N C 1.664 177.113 175.510 -0.102 0.000 1.021 63 N CA 0.678 53.737 53.050 0.016 0.000 0.854 63 N CB 0.099 38.691 38.487 0.175 0.000 0.994 63 N HN 0.102 nan 8.380 nan 0.000 0.426 64 L N -0.631 120.436 121.223 -0.261 0.000 2.664 64 L HA 0.280 4.621 4.340 0.001 0.000 0.233 64 L C 0.836 177.515 176.870 -0.318 0.000 1.113 64 L CA -0.127 54.434 54.840 -0.464 0.000 0.896 64 L CB 0.346 41.771 42.059 -1.058 0.000 1.163 64 L HN 0.169 nan 8.230 nan 0.000 0.497 65 G N -0.277 108.451 108.800 -0.120 0.000 2.246 65 G HA2 -0.252 3.709 3.960 0.001 0.000 0.273 65 G HA3 -0.252 3.709 3.960 0.001 0.000 0.273 65 G C -0.407 174.621 174.900 0.214 0.000 1.055 65 G CA -0.293 44.831 45.100 0.039 0.000 0.851 65 G HN 0.152 nan 8.290 nan 0.000 0.500 66 W N -0.946 120.333 121.300 -0.035 0.000 2.375 66 W HA 0.545 5.204 4.660 -0.000 0.000 0.336 66 W C 1.976 178.489 176.519 -0.010 0.000 1.160 66 W CA -1.373 55.951 57.345 -0.035 0.000 1.266 66 W CB 0.361 29.790 29.460 -0.053 0.000 1.195 66 W HN 0.591 nan 8.180 nan 0.000 0.599 67 c N -0.256 118.439 118.600 0.159 0.000 2.403 67 c HA -0.113 4.457 4.570 0.001 0.000 0.282 67 c C 0.392 174.534 174.090 0.086 0.000 1.297 67 c CA 1.539 57.910 56.329 0.070 0.000 1.785 67 c CB -1.041 41.462 42.510 -0.011 0.000 1.963 67 c HN 0.609 nan 8.230 nan 0.000 0.507 68 D N -2.253 118.228 120.400 0.135 0.000 2.807 68 D HA 0.200 4.841 4.640 0.001 0.000 0.279 68 D C -0.929 175.502 176.300 0.219 0.000 1.247 68 D CA -0.107 53.975 54.000 0.137 0.000 0.749 68 D CB 1.139 41.982 40.800 0.071 0.000 1.264 68 D HN 0.235 nan 8.370 nan 0.000 0.421 69 V N 1.395 121.436 119.914 0.211 0.000 2.975 69 V HA 0.303 4.424 4.120 0.001 0.000 0.300 69 V C 1.534 177.757 176.094 0.213 0.000 1.186 69 V CA 1.826 64.243 62.300 0.197 0.000 1.311 69 V CB 0.988 32.888 31.823 0.128 0.000 0.917 69 V HN 0.725 nan 8.190 nan 0.000 0.512 70 G N 4.810 113.809 108.800 0.332 0.000 2.551 70 G HA2 -0.004 3.957 3.960 0.001 0.000 0.216 70 G HA3 -0.004 3.957 3.960 0.001 0.000 0.216 70 G C 0.172 174.987 174.900 -0.141 0.000 1.137 70 G CA 0.131 45.271 45.100 0.067 0.000 0.798 70 G HN 0.697 nan 8.290 nan 0.000 0.536 71 Y N -0.111 120.280 120.300 0.152 0.000 2.335 71 Y HA 0.354 4.905 4.550 0.001 0.000 0.323 71 Y C 1.221 177.048 175.900 -0.123 0.000 1.224 71 Y CA -0.968 57.134 58.100 0.003 0.000 1.241 71 Y CB 1.004 39.447 38.460 -0.027 0.000 1.235 71 Y HN -0.098 nan 8.280 nan 0.000 0.492 72 N N 0.426 119.090 118.700 -0.061 0.000 2.216 72 N HA 0.028 4.768 4.740 0.001 0.000 0.183 72 N C -1.115 173.897 175.510 -0.830 0.000 1.017 72 N CA 1.058 53.875 53.050 -0.387 0.000 0.861 72 N CB 0.088 38.399 38.487 -0.292 0.000 0.986 72 N HN 0.377 nan 8.380 nan 0.000 0.428 73 F N -0.688 119.174 119.950 -0.146 0.000 2.619 73 F HA 0.477 5.005 4.527 0.001 0.000 0.308 73 F C -1.128 174.557 175.800 -0.191 0.000 1.097 73 F CA -0.928 56.955 58.000 -0.196 0.000 0.953 73 F CB 1.454 40.266 39.000 -0.314 0.000 1.287 73 F HN -0.310 nan 8.300 nan 0.000 0.446 74 L N 4.184 125.406 121.223 -0.003 0.000 2.341 74 L HA 0.571 4.912 4.340 0.001 0.000 0.278 74 L C -0.916 175.898 176.870 -0.094 0.000 1.005 74 L CA -0.540 54.221 54.840 -0.132 0.000 0.818 74 L CB 1.552 43.488 42.059 -0.205 0.000 1.259 74 L HN 0.354 nan 8.230 nan 0.000 0.418 75 I N 2.394 122.814 120.570 -0.250 0.000 2.321 75 I HA 0.429 4.600 4.170 0.001 0.000 0.291 75 I C 0.756 176.816 176.117 -0.094 0.000 0.998 75 I CA -0.103 61.021 61.300 -0.292 0.000 1.227 75 I CB 1.071 38.528 38.000 -0.906 0.000 1.368 75 I HN 0.633 nan 8.210 nan 0.000 0.466 76 G N 4.295 113.135 108.800 0.067 0.000 2.462 76 G HA2 0.392 4.352 3.960 0.001 0.000 0.319 76 G HA3 0.392 4.352 3.960 0.001 0.000 0.319 76 G C 0.313 175.291 174.900 0.130 0.000 1.171 76 G CA -0.324 44.843 45.100 0.111 0.000 0.920 76 G HN 0.688 nan 8.290 nan 0.000 0.499 77 E N -0.282 120.007 120.200 0.148 0.000 2.489 77 E HA -0.042 4.308 4.350 0.001 0.000 0.193 77 E C 1.116 177.776 176.600 0.099 0.000 1.057 77 E CA 0.309 56.790 56.400 0.135 0.000 0.866 77 E CB 0.371 30.158 29.700 0.145 0.000 0.916 77 E HN 0.648 nan 8.360 nan 0.000 0.500 78 D N -0.192 120.273 120.400 0.108 0.000 2.350 78 D HA -0.081 4.559 4.640 0.001 0.000 0.216 78 D C 1.363 177.707 176.300 0.075 0.000 0.968 78 D CA 0.970 55.027 54.000 0.095 0.000 0.894 78 D CB -0.178 40.698 40.800 0.128 0.000 0.909 78 D HN 0.178 nan 8.370 nan 0.000 0.520 79 G N -0.387 108.458 108.800 0.075 0.000 2.131 79 G HA2 -0.210 3.750 3.960 0.001 0.000 0.223 79 G HA3 -0.210 3.750 3.960 0.001 0.000 0.223 79 G C -0.091 174.814 174.900 0.007 0.000 0.990 79 G CA 0.189 45.314 45.100 0.041 0.000 0.671 79 G HN 0.397 nan 8.290 nan 0.000 0.521 80 L N -0.093 121.142 121.223 0.019 0.000 2.322 80 L HA 0.779 5.120 4.340 0.001 0.000 0.269 80 L C 0.335 177.134 176.870 -0.118 0.000 1.012 80 L CA -1.405 53.383 54.840 -0.087 0.000 0.815 80 L CB 2.100 44.061 42.059 -0.163 0.000 1.295 80 L HN -0.077 nan 8.230 nan 0.000 0.438 81 V N 1.269 121.041 119.914 -0.236 0.000 2.435 81 V HA 0.325 4.445 4.120 0.001 0.000 0.290 81 V C -1.004 174.913 176.094 -0.295 0.000 1.030 81 V CA -0.489 61.710 62.300 -0.168 0.000 0.881 81 V CB 1.487 33.211 31.823 -0.164 0.000 0.983 81 V HN 0.384 nan 8.190 nan 0.000 0.445 82 Y N 2.285 122.534 120.300 -0.085 0.000 2.335 82 Y HA 0.314 4.864 4.550 0.000 0.000 0.339 82 Y C 0.707 176.613 175.900 0.008 0.000 0.987 82 Y CA -0.435 57.590 58.100 -0.124 0.000 1.140 82 Y CB 1.112 39.309 38.460 -0.440 0.000 1.173 82 Y HN 0.639 nan 8.280 nan 0.000 0.486 83 E N 2.719 123.076 120.200 0.261 0.000 2.498 83 E HA 0.105 4.456 4.350 0.001 0.000 0.252 83 E C 0.335 177.039 176.600 0.174 0.000 1.025 83 E CA 0.155 56.686 56.400 0.219 0.000 0.938 83 E CB 0.458 30.303 29.700 0.242 0.000 0.947 83 E HN 0.958 nan 8.360 nan 0.000 0.478 84 G N 4.126 112.810 108.800 -0.193 0.000 3.411 84 G HA2 0.016 3.977 3.960 0.001 0.000 0.186 84 G HA3 0.016 3.977 3.960 0.001 0.000 0.186 84 G C 0.650 175.454 174.900 -0.160 0.000 1.766 84 G CA -0.370 44.671 45.100 -0.098 0.000 0.971 84 G HN 0.585 nan 8.290 nan 0.000 0.590 85 R N 0.293 120.656 120.500 -0.229 0.000 2.313 85 R HA 0.263 4.603 4.340 0.001 0.000 0.199 85 R C 1.384 177.499 176.300 -0.308 0.000 0.958 85 R CA 0.549 56.542 56.100 -0.178 0.000 1.047 85 R CB -0.219 30.021 30.300 -0.100 0.000 0.955 85 R HN 0.770 nan 8.270 nan 0.000 0.481 86 G N 0.552 108.917 108.800 -0.725 0.000 2.598 86 G HA2 -0.315 3.646 3.960 0.001 0.000 0.244 86 G HA3 -0.315 3.646 3.960 0.001 0.000 0.244 86 G C 0.178 174.797 174.900 -0.469 0.000 1.302 86 G CA 0.042 44.575 45.100 -0.945 0.000 0.903 86 G HN 0.439 nan 8.290 nan 0.000 0.575 87 W N 0.109 121.463 121.300 0.090 0.000 2.518 87 W HA 0.134 4.795 4.660 0.001 0.000 0.273 87 W C 2.536 179.107 176.519 0.087 0.000 1.247 87 W CA 0.915 58.365 57.345 0.176 0.000 1.288 87 W CB -0.011 29.563 29.460 0.191 0.000 1.107 87 W HN 0.544 nan 8.180 nan 0.000 0.586 88 N N -0.711 118.141 118.700 0.253 0.000 2.294 88 N HA 0.185 4.926 4.740 0.001 0.000 0.186 88 N C 0.086 175.655 175.510 0.098 0.000 1.107 88 N CA 0.014 53.165 53.050 0.169 0.000 0.884 88 N CB 0.561 39.130 38.487 0.138 0.000 1.030 88 N HN -0.073 nan 8.380 nan 0.000 0.482 89 I N 1.335 121.941 120.570 0.061 0.000 2.359 89 I HA 0.119 4.289 4.170 0.001 0.000 0.294 89 I C 0.079 176.209 176.117 0.023 0.000 0.987 89 I CA -0.828 60.486 61.300 0.024 0.000 1.225 89 I CB 1.645 39.642 38.000 -0.006 0.000 1.366 89 I HN -0.055 nan 8.210 nan 0.000 0.466 90 K N 4.469 124.878 120.400 0.014 0.000 2.447 90 K HA 0.187 4.507 4.320 0.001 0.000 0.281 90 K C 0.298 176.888 176.600 -0.018 0.000 1.031 90 K CA -0.027 56.267 56.287 0.012 0.000 1.019 90 K CB 0.532 33.021 32.500 -0.019 0.000 0.918 90 K HN 0.811 nan 8.250 nan 0.000 0.476 91 G N 1.913 110.743 108.800 0.050 0.000 2.580 91 G HA2 0.486 4.447 3.960 0.001 0.000 0.278 91 G HA3 0.486 4.447 3.960 0.001 0.000 0.278 91 G C -1.031 173.808 174.900 -0.101 0.000 1.212 91 G CA -0.558 44.590 45.100 0.080 0.000 0.939 91 G HN 0.704 nan 8.290 nan 0.000 0.513 92 A N 0.068 122.769 122.820 -0.199 0.000 2.586 92 A HA 0.642 4.963 4.320 0.001 0.000 0.320 92 A C -0.023 177.407 177.584 -0.256 0.000 1.281 92 A CA -0.354 51.402 52.037 -0.468 0.000 0.775 92 A CB 0.157 18.509 19.000 -1.080 0.000 1.122 92 A HN 1.103 nan 8.150 nan 0.000 0.470 93 H N -1.398 117.603 119.070 -0.114 0.000 3.881 93 H HA 0.536 5.092 4.556 0.000 0.000 0.256 93 H C 0.392 175.733 175.328 0.022 0.000 1.069 93 H CA 0.629 56.652 56.048 -0.042 0.000 1.145 93 H CB 0.576 30.348 29.762 0.016 0.000 1.445 93 H HN 0.654 nan 8.280 nan 0.000 0.700 94 A N 0.996 123.699 122.820 -0.194 0.000 2.573 94 A HA 0.691 5.012 4.320 0.001 0.000 0.269 94 A C 0.915 178.574 177.584 0.124 0.000 0.901 94 A CA 0.131 52.214 52.037 0.076 0.000 1.066 94 A CB -0.428 18.644 19.000 0.120 0.000 1.221 94 A HN 1.156 nan 8.150 nan 0.000 0.483 95 G N 0.639 109.472 108.800 0.055 0.000 2.781 95 G HA2 -0.103 3.858 3.960 0.001 0.000 0.683 95 G HA3 -0.103 3.858 3.960 0.001 0.000 0.683 95 G C -1.558 173.354 174.900 0.020 0.000 1.390 95 G CA -0.191 44.951 45.100 0.070 0.000 0.850 95 G HN 0.230 nan 8.290 nan 0.000 0.557 96 P HA 0.026 nan 4.420 nan 0.000 0.237 96 P C 1.412 178.669 177.300 -0.072 0.000 1.178 96 P CA 1.713 64.786 63.100 -0.046 0.000 0.766 96 P CB 0.077 31.752 31.700 -0.041 0.000 0.876 97 T N -2.395 112.115 114.554 -0.073 0.000 3.035 97 T HA -0.001 4.350 4.350 0.001 0.000 0.259 97 T C 1.010 175.451 174.700 -0.432 0.000 1.078 97 T CA 0.958 62.892 62.100 -0.276 0.000 1.132 97 T CB -0.386 68.262 68.868 -0.366 0.000 0.900 97 T HN 0.220 nan 8.240 nan 0.000 0.480 98 W N 0.974 122.224 121.300 -0.083 0.000 2.901 98 W HA 0.350 5.011 4.660 0.000 0.000 0.281 98 W C 1.909 178.380 176.519 -0.080 0.000 1.167 98 W CA -0.727 56.570 57.345 -0.079 0.000 1.506 98 W CB -0.150 29.280 29.460 -0.050 0.000 0.985 98 W HN 0.025 nan 8.180 nan 0.000 0.590 99 N N 1.272 119.983 118.700 0.019 0.000 2.094 99 N HA -0.141 4.600 4.740 0.001 0.000 0.191 99 N C -1.118 174.400 175.510 0.014 0.000 1.023 99 N CA 1.553 54.531 53.050 -0.120 0.000 0.857 99 N CB -1.797 36.563 38.487 -0.211 0.000 1.013 99 N HN 0.138 nan 8.380 nan 0.000 0.426 100 P HA 0.120 nan 4.420 nan 0.000 0.251 100 P C 0.636 177.984 177.300 0.080 0.000 1.223 100 P CA 0.537 63.655 63.100 0.029 0.000 0.796 100 P CB -0.054 31.637 31.700 -0.014 0.000 1.068 101 I N -3.745 116.896 120.570 0.119 0.000 3.947 101 I HA 0.408 4.579 4.170 0.001 0.000 0.327 101 I C -0.025 176.323 176.117 0.385 0.000 1.519 101 I CA -0.857 60.566 61.300 0.205 0.000 1.122 101 I CB -0.110 37.964 38.000 0.124 0.000 1.146 101 I HN -0.202 nan 8.210 nan 0.000 0.442 102 S N 0.050 115.973 115.700 0.372 0.000 2.588 102 S HA 0.733 5.203 4.470 0.001 0.000 0.269 102 S C -1.214 173.631 174.600 0.409 0.000 1.157 102 S CA -0.796 57.679 58.200 0.458 0.000 0.824 102 S CB 1.984 65.519 63.200 0.560 0.000 1.126 102 S HN 0.063 nan 8.310 nan 0.000 0.464 103 I N 1.554 122.331 120.570 0.346 0.000 2.404 103 I HA 0.536 4.706 4.170 0.001 0.000 0.293 103 I C 0.652 176.791 176.117 0.037 0.000 0.992 103 I CA -0.251 61.192 61.300 0.239 0.000 1.149 103 I CB 1.229 39.404 38.000 0.292 0.000 1.315 103 I HN 1.038 nan 8.210 nan 0.000 0.446 104 G N 7.154 115.751 108.800 -0.339 0.000 2.415 104 G HA2 0.586 4.546 3.960 0.001 0.000 0.317 104 G HA3 0.586 4.546 3.960 0.001 0.000 0.317 104 G C -0.610 174.175 174.900 -0.191 0.000 1.152 104 G CA -0.306 44.373 45.100 -0.702 0.000 0.956 104 G HN 0.551 nan 8.290 nan 0.000 0.458 105 I N 0.636 121.167 120.570 -0.065 0.000 2.330 105 I HA 0.695 4.865 4.170 0.001 0.000 0.289 105 I C -0.141 175.928 176.117 -0.079 0.000 1.001 105 I CA -0.707 60.572 61.300 -0.035 0.000 1.193 105 I CB 2.141 40.136 38.000 -0.008 0.000 1.345 105 I HN 0.191 nan 8.210 nan 0.000 0.461 106 S N 6.204 121.757 115.700 -0.246 0.000 2.451 106 S HA 0.622 5.093 4.470 0.001 0.000 0.301 106 S C -0.818 173.669 174.600 -0.188 0.000 1.116 106 S CA -0.478 57.512 58.200 -0.350 0.000 1.093 106 S CB 0.333 62.816 63.200 -1.196 0.000 1.017 106 S HN 0.477 nan 8.310 nan 0.000 0.482 107 F N 4.326 124.259 119.950 -0.029 0.000 2.404 107 F HA 0.367 4.894 4.527 0.001 0.000 0.358 107 F C 0.838 176.748 175.800 0.184 0.000 1.120 107 F CA -0.567 57.482 58.000 0.082 0.000 1.144 107 F CB 0.924 39.970 39.000 0.076 0.000 1.133 107 F HN 0.380 nan 8.300 nan 0.000 0.495 108 M N 4.231 123.961 119.600 0.217 0.000 2.435 108 M HA 0.357 4.837 4.480 0.001 0.000 0.338 108 M C 0.528 176.963 176.300 0.226 0.000 1.628 108 M CA 0.479 55.851 55.300 0.120 0.000 1.215 108 M CB -0.483 32.106 32.600 -0.018 0.000 1.905 108 M HN 0.844 nan 8.290 nan 0.000 0.457 109 G N 2.383 111.233 108.800 0.083 0.000 2.361 109 G HA2 -0.089 3.871 3.960 0.001 0.000 0.331 109 G HA3 -0.089 3.871 3.960 0.001 0.000 0.331 109 G C -1.895 172.735 174.900 -0.450 0.000 1.324 109 G CA -1.013 43.993 45.100 -0.157 0.000 0.984 109 G HN 0.580 nan 8.290 nan 0.000 0.586 110 N N -0.198 118.146 118.700 -0.592 0.000 2.446 110 N HA 0.509 5.249 4.740 0.001 0.000 0.265 110 N C -1.023 174.227 175.510 -0.433 0.000 0.975 110 N CA -0.407 52.434 53.050 -0.349 0.000 0.928 110 N CB 1.051 39.420 38.487 -0.197 0.000 1.160 110 N HN 0.442 nan 8.380 nan 0.000 0.495 111 Y N 2.659 123.191 120.300 0.386 0.000 2.781 111 Y HA 0.232 4.783 4.550 0.001 0.000 0.326 111 Y C 1.238 177.140 175.900 0.004 0.000 1.019 111 Y CA -0.379 57.780 58.100 0.099 0.000 1.372 111 Y CB 0.472 38.917 38.460 -0.026 0.000 1.260 111 Y HN 0.518 nan 8.280 nan 0.000 0.546 112 M N 1.035 120.696 119.600 0.101 0.000 2.287 112 M HA -0.023 4.457 4.480 0.001 0.000 0.266 112 M C 0.225 176.547 176.300 0.037 0.000 1.079 112 M CA 1.647 56.978 55.300 0.052 0.000 1.146 112 M CB 0.025 32.658 32.600 0.055 0.000 1.374 112 M HN 0.423 nan 8.290 nan 0.000 0.435 113 N N -1.229 117.498 118.700 0.045 0.000 2.547 113 N HA 0.283 5.024 4.740 0.001 0.000 0.285 113 N C -0.810 174.731 175.510 0.051 0.000 1.600 113 N CA -0.391 52.681 53.050 0.036 0.000 0.872 113 N CB 0.447 38.946 38.487 0.021 0.000 1.412 113 N HN -0.013 nan 8.380 nan 0.000 0.489 114 R N 0.678 121.235 120.500 0.095 0.000 2.628 114 R HA 0.499 4.839 4.340 0.001 0.000 0.288 114 R C -0.621 175.794 176.300 0.192 0.000 0.980 114 R CA -0.985 55.193 56.100 0.130 0.000 0.891 114 R CB 2.511 32.895 30.300 0.141 0.000 1.188 114 R HN 0.161 nan 8.270 nan 0.000 0.450 115 V N 0.866 120.838 119.914 0.096 0.000 2.785 115 V HA 0.575 4.695 4.120 0.001 0.000 0.300 115 V C -2.391 173.716 176.094 0.021 0.000 1.062 115 V CA -2.019 60.293 62.300 0.019 0.000 1.029 115 V CB 0.942 32.751 31.823 -0.022 0.000 1.024 115 V HN 0.586 nan 8.190 nan 0.000 0.477 116 P HA 0.384 nan 4.420 nan 0.000 0.277 116 P C -2.719 174.562 177.300 -0.033 0.000 1.240 116 P CA -1.489 61.520 63.100 -0.150 0.000 0.798 116 P CB 0.003 31.468 31.700 -0.391 0.000 0.979 117 P HA 0.134 nan 4.420 nan 0.000 0.271 117 P C -2.078 175.244 177.300 0.037 0.000 1.216 117 P CA -1.524 61.590 63.100 0.023 0.000 0.776 117 P CB -0.124 31.594 31.700 0.030 0.000 0.881 118 P HA -0.226 nan 4.420 nan 0.000 0.220 118 P C 1.389 178.718 177.300 0.048 0.000 1.155 118 P CA 2.087 65.209 63.100 0.036 0.000 0.880 118 P CB -0.226 31.488 31.700 0.024 0.000 0.790 119 R N -1.275 119.251 120.500 0.043 0.000 2.316 119 R HA 0.195 4.535 4.340 0.001 0.000 0.202 119 R C 1.783 178.119 176.300 0.060 0.000 1.029 119 R CA 1.171 57.296 56.100 0.040 0.000 1.018 119 R CB -0.690 29.629 30.300 0.032 0.000 0.888 119 R HN 0.100 nan 8.270 nan 0.000 0.471 120 A N 1.559 124.439 122.820 0.101 0.000 1.956 120 A HA 0.181 4.502 4.320 0.001 0.000 0.212 120 A C 2.156 179.894 177.584 0.256 0.000 1.188 120 A CA 0.102 52.238 52.037 0.165 0.000 0.675 120 A CB -0.125 19.019 19.000 0.240 0.000 0.845 120 A HN 0.212 nan 8.150 nan 0.000 0.455 121 L N -0.623 120.746 121.223 0.242 0.000 2.017 121 L HA -0.172 4.168 4.340 0.001 0.000 0.208 121 L C 2.746 179.700 176.870 0.139 0.000 1.073 121 L CA 1.977 56.983 54.840 0.277 0.000 0.745 121 L CB -0.657 41.528 42.059 0.209 0.000 0.894 121 L HN 0.455 nan 8.230 nan 0.000 0.432 122 R N 0.458 120.997 120.500 0.066 0.000 2.081 122 R HA -0.163 4.177 4.340 0.001 0.000 0.235 122 R C 2.396 178.681 176.300 -0.026 0.000 1.131 122 R CA 1.471 57.571 56.100 -0.000 0.000 0.960 122 R CB -0.212 30.089 30.300 0.002 0.000 0.856 122 R HN 0.345 nan 8.270 nan 0.000 0.436 123 A N 0.647 123.460 122.820 -0.012 0.000 1.877 123 A HA -0.121 4.199 4.320 0.001 0.000 0.216 123 A C 2.374 179.902 177.584 -0.094 0.000 1.186 123 A CA 1.722 53.725 52.037 -0.057 0.000 0.620 123 A CB -0.914 18.049 19.000 -0.060 0.000 0.822 123 A HN 0.537 nan 8.150 nan 0.000 0.443 124 A N -1.099 121.686 122.820 -0.058 0.000 1.908 124 A HA -0.239 4.082 4.320 0.001 0.000 0.218 124 A C 2.164 179.683 177.584 -0.109 0.000 1.181 124 A CA 1.998 54.002 52.037 -0.054 0.000 0.627 124 A CB -0.526 18.607 19.000 0.221 0.000 0.818 124 A HN 0.620 nan 8.150 nan 0.000 0.445 125 Q N -0.970 118.733 119.800 -0.162 0.000 2.187 125 Q HA -0.123 4.217 4.340 0.001 0.000 0.199 125 Q C 2.005 177.901 176.000 -0.174 0.000 0.957 125 Q CA 1.414 57.053 55.803 -0.273 0.000 0.857 125 Q CB -0.118 28.423 28.738 -0.327 0.000 0.929 125 Q HN 0.713 nan 8.270 nan 0.000 0.453 126 N N -0.301 118.322 118.700 -0.128 0.000 2.142 126 N HA -0.156 4.585 4.740 0.001 0.000 0.186 126 N C 1.453 176.902 175.510 -0.102 0.000 1.023 126 N CA 0.802 53.792 53.050 -0.100 0.000 0.852 126 N CB -0.114 38.324 38.487 -0.082 0.000 0.998 126 N HN 0.243 nan 8.380 nan 0.000 0.424 127 L N 0.336 121.483 121.223 -0.127 0.000 2.131 127 L HA 0.005 4.345 4.340 0.001 0.000 0.210 127 L C 1.615 178.446 176.870 -0.066 0.000 1.092 127 L CA 1.409 56.164 54.840 -0.142 0.000 0.759 127 L CB -0.326 41.566 42.059 -0.279 0.000 0.903 127 L HN 0.248 nan 8.230 nan 0.000 0.435 128 L N -0.922 120.230 121.223 -0.117 0.000 2.095 128 L HA -0.036 4.305 4.340 0.001 0.000 0.204 128 L C 2.714 179.486 176.870 -0.164 0.000 1.080 128 L CA 0.879 55.614 54.840 -0.175 0.000 0.759 128 L CB -1.009 40.904 42.059 -0.243 0.000 0.914 128 L HN 0.324 nan 8.230 nan 0.000 0.439 129 A N -0.595 122.161 122.820 -0.107 0.000 1.908 129 A HA -0.284 4.037 4.320 0.001 0.000 0.218 129 A C 2.478 180.001 177.584 -0.102 0.000 1.181 129 A CA 1.989 53.980 52.037 -0.077 0.000 0.627 129 A CB -1.305 17.657 19.000 -0.063 0.000 0.818 129 A HN 0.524 nan 8.150 nan 0.000 0.445 130 c N -1.064 117.476 118.600 -0.101 0.000 2.388 130 c HA -0.084 4.486 4.570 0.001 0.000 0.277 130 c C 3.052 176.974 174.090 -0.279 0.000 1.210 130 c CA 1.243 57.503 56.329 -0.116 0.000 1.743 130 c CB -1.591 40.909 42.510 -0.016 0.000 2.047 130 c HN 0.694 nan 8.230 nan 0.000 0.458 131 G N -0.596 107.962 108.800 -0.404 0.000 2.475 131 G HA2 -0.190 3.770 3.960 0.001 0.000 0.220 131 G HA3 -0.190 3.770 3.960 0.001 0.000 0.220 131 G C 1.625 176.188 174.900 -0.561 0.000 1.125 131 G CA 1.451 45.981 45.100 -0.950 0.000 0.755 131 G HN 0.462 nan 8.290 nan 0.000 0.565 132 V N 1.322 121.053 119.914 -0.304 0.000 2.283 132 V HA -0.045 4.075 4.120 0.001 0.000 0.243 132 V C 3.311 179.309 176.094 -0.159 0.000 1.039 132 V CA 1.864 64.068 62.300 -0.161 0.000 1.016 132 V CB -0.922 30.887 31.823 -0.024 0.000 0.650 132 V HN 0.460 nan 8.190 nan 0.000 0.449 133 A N -0.087 122.642 122.820 -0.151 0.000 1.948 133 A HA -0.196 4.124 4.320 0.001 0.000 0.220 133 A C 2.090 179.585 177.584 -0.149 0.000 1.177 133 A CA 1.930 53.894 52.037 -0.122 0.000 0.636 133 A CB -0.624 18.317 19.000 -0.100 0.000 0.815 133 A HN 0.552 nan 8.150 nan 0.000 0.449 134 L N -1.344 119.737 121.223 -0.237 0.000 2.599 134 L HA 0.185 4.526 4.340 0.001 0.000 0.230 134 L C 1.731 178.468 176.870 -0.221 0.000 1.141 134 L CA 0.465 55.158 54.840 -0.245 0.000 0.877 134 L CB -0.330 41.509 42.059 -0.367 0.000 1.009 134 L HN 0.571 nan 8.230 nan 0.000 0.447 135 G N -0.107 108.569 108.800 -0.205 0.000 2.155 135 G HA2 -0.367 3.593 3.960 0.001 0.000 0.257 135 G HA3 -0.367 3.593 3.960 0.001 0.000 0.257 135 G C 1.038 175.830 174.900 -0.180 0.000 0.983 135 G CA 0.530 45.540 45.100 -0.150 0.000 0.676 135 G HN 0.460 nan 8.290 nan 0.000 0.528 136 A N -1.054 121.566 122.820 -0.334 0.000 2.016 136 A HA 0.605 4.926 4.320 0.001 0.000 0.217 136 A C 1.205 178.668 177.584 -0.202 0.000 1.162 136 A CA 1.190 53.025 52.037 -0.337 0.000 0.662 136 A CB 0.129 18.643 19.000 -0.810 0.000 0.812 136 A HN 0.727 nan 8.150 nan 0.000 0.450 137 L N -0.154 120.928 121.223 -0.235 0.000 2.342 137 L HA 0.405 4.746 4.340 0.001 0.000 0.271 137 L C -0.135 176.727 176.870 -0.013 0.000 1.008 137 L CA -1.070 53.708 54.840 -0.104 0.000 0.818 137 L CB 1.726 43.657 42.059 -0.214 0.000 1.296 137 L HN 0.198 nan 8.230 nan 0.000 0.427 138 R N 0.470 121.008 120.500 0.063 0.000 2.590 138 R HA 0.050 4.390 4.340 0.001 0.000 0.274 138 R C 1.265 177.663 176.300 0.163 0.000 1.061 138 R CA 0.255 56.404 56.100 0.081 0.000 1.081 138 R CB 0.847 31.185 30.300 0.063 0.000 0.984 138 R HN 0.836 nan 8.270 nan 0.000 0.448 139 S N 1.991 117.751 115.700 0.099 0.000 2.383 139 S HA -0.195 4.276 4.470 0.001 0.000 0.229 139 S C 1.108 175.790 174.600 0.137 0.000 1.030 139 S CA 1.548 59.819 58.200 0.118 0.000 1.002 139 S CB -0.233 63.000 63.200 0.055 0.000 0.829 139 S HN 0.804 nan 8.310 nan 0.000 0.467 140 N N 1.457 120.201 118.700 0.074 0.000 2.455 140 N HA 0.095 4.835 4.740 0.001 0.000 0.258 140 N C 0.033 175.560 175.510 0.029 0.000 1.158 140 N CA -0.787 52.269 53.050 0.010 0.000 0.893 140 N CB -1.383 37.080 38.487 -0.039 0.000 1.173 140 N HN 0.733 nan 8.380 nan 0.000 0.503 141 Y N -0.383 119.993 120.300 0.128 0.000 2.641 141 Y HA 0.223 4.774 4.550 0.001 0.000 0.351 141 Y C -0.049 175.957 175.900 0.177 0.000 1.269 141 Y CA -0.652 57.481 58.100 0.055 0.000 1.485 141 Y CB 0.339 38.800 38.460 0.002 0.000 1.364 141 Y HN 0.085 nan 8.280 nan 0.000 0.651 142 E N 0.994 121.363 120.200 0.282 0.000 2.248 142 E HA 0.553 4.903 4.350 0.001 0.000 0.267 142 E C -1.462 175.374 176.600 0.394 0.000 0.877 142 E CA -1.144 55.401 56.400 0.242 0.000 0.759 142 E CB 2.634 32.414 29.700 0.132 0.000 1.182 142 E HN 0.519 nan 8.360 nan 0.000 0.418 143 V N 3.307 123.441 119.914 0.366 0.000 2.532 143 V HA 0.371 4.491 4.120 0.001 0.000 0.295 143 V C -0.107 176.090 176.094 0.172 0.000 1.041 143 V CA -0.560 61.973 62.300 0.389 0.000 0.926 143 V CB 1.427 33.597 31.823 0.578 0.000 0.992 143 V HN 0.502 nan 8.190 nan 0.000 0.457 144 K N 2.482 122.989 120.400 0.179 0.000 2.427 144 K HA 0.510 4.830 4.320 0.001 0.000 0.252 144 K C 0.041 176.754 176.600 0.189 0.000 0.931 144 K CA -0.402 55.922 56.287 0.062 0.000 0.793 144 K CB 2.336 34.770 32.500 -0.111 0.000 1.211 144 K HN 0.867 nan 8.250 nan 0.000 0.426 145 G N 0.525 109.512 108.800 0.313 0.000 2.467 145 G HA2 0.008 3.969 3.960 0.001 0.000 0.257 145 G HA3 0.008 3.969 3.960 0.001 0.000 0.257 145 G C 0.874 175.927 174.900 0.255 0.000 1.227 145 G CA -0.041 45.262 45.100 0.338 0.000 0.835 145 G HN 0.857 nan 8.290 nan 0.000 0.556 146 H N 1.718 120.862 119.070 0.122 0.000 2.321 146 H HA -0.213 4.343 4.556 0.001 0.000 0.295 146 H C 2.541 177.883 175.328 0.024 0.000 1.102 146 H CA 1.754 57.853 56.048 0.086 0.000 1.266 146 H CB 0.289 30.141 29.762 0.149 0.000 1.363 146 H HN 0.624 nan 8.280 nan 0.000 0.492 147 R N 0.209 120.718 120.500 0.014 0.000 2.328 147 R HA -0.056 4.284 4.340 0.001 0.000 0.207 147 R C 0.656 176.911 176.300 -0.074 0.000 1.056 147 R CA 1.388 57.408 56.100 -0.133 0.000 1.016 147 R CB 0.113 30.258 30.300 -0.258 0.000 0.872 147 R HN 0.349 nan 8.270 nan 0.000 0.471 148 D N 0.850 121.258 120.400 0.014 0.000 2.348 148 D HA -0.022 4.619 4.640 0.001 0.000 0.211 148 D C 1.543 177.797 176.300 -0.077 0.000 0.998 148 D CA 0.967 54.978 54.000 0.018 0.000 0.873 148 D CB 1.044 41.896 40.800 0.088 0.000 0.925 148 D HN 0.336 nan 8.370 nan 0.000 0.524 149 V N -2.145 117.689 119.914 -0.134 0.000 3.485 149 V HA 0.265 4.385 4.120 0.001 0.000 0.280 149 V C 0.043 176.122 176.094 -0.025 0.000 1.495 149 V CA -0.253 61.914 62.300 -0.221 0.000 1.018 149 V CB 0.230 31.507 31.823 -0.910 0.000 0.818 149 V HN 0.059 nan 8.190 nan 0.000 0.436 150 Q N -0.059 119.731 119.800 -0.016 0.000 2.575 150 Q HA 0.595 4.935 4.340 0.001 0.000 0.290 150 Q C -3.351 172.596 176.000 -0.088 0.000 0.963 150 Q CA -1.865 53.936 55.803 -0.003 0.000 0.783 150 Q CB 1.937 30.718 28.738 0.072 0.000 1.467 150 Q HN 0.114 nan 8.270 nan 0.000 0.402 151 P HA 0.236 nan 4.420 nan 0.000 0.277 151 P C -1.082 176.151 177.300 -0.112 0.000 1.354 151 P CA 0.246 63.301 63.100 -0.075 0.000 0.891 151 P CB 0.985 32.665 31.700 -0.032 0.000 1.058 152 T N 1.868 116.325 114.554 -0.161 0.000 2.786 152 T HA 0.310 4.661 4.350 0.001 0.000 0.316 152 T C 0.323 174.944 174.700 -0.132 0.000 1.503 152 T CA -0.560 61.443 62.100 -0.162 0.000 1.019 152 T CB 0.642 69.306 68.868 -0.339 0.000 1.415 152 T HN 0.060 nan 8.240 nan 0.000 0.496 153 L N 1.376 122.566 121.223 -0.055 0.000 2.567 153 L HA 0.310 4.651 4.340 0.001 0.000 0.225 153 L C 1.426 178.262 176.870 -0.056 0.000 1.119 153 L CA 0.033 54.839 54.840 -0.056 0.000 0.871 153 L CB 0.200 42.260 42.059 0.003 0.000 1.036 153 L HN 0.532 nan 8.230 nan 0.000 0.459 154 S N 1.287 117.011 115.700 0.040 0.000 2.552 154 S HA 0.075 4.545 4.470 0.001 0.000 0.289 154 S C -1.667 172.930 174.600 -0.005 0.000 1.304 154 S CA -0.944 57.321 58.200 0.109 0.000 1.063 154 S CB 0.640 64.091 63.200 0.419 0.000 0.848 154 S HN 0.035 nan 8.310 nan 0.000 0.499 155 P HA 0.263 nan 4.420 nan 0.000 0.249 155 P C 0.224 177.048 177.300 -0.794 0.000 1.583 155 P CA 0.115 63.038 63.100 -0.295 0.000 0.988 155 P CB -0.655 31.012 31.700 -0.056 0.000 1.530 156 G N 1.044 109.452 108.800 -0.654 0.000 2.895 156 G HA2 -0.175 3.786 3.960 0.001 0.000 0.686 156 G HA3 -0.175 3.786 3.960 0.001 0.000 0.686 156 G C 0.207 175.027 174.900 -0.133 0.000 1.108 156 G CA -0.512 44.375 45.100 -0.355 0.000 0.761 156 G HN 0.022 nan 8.290 nan 0.000 0.611 157 D N 0.760 121.119 120.400 -0.068 0.000 2.133 157 D HA -0.141 4.500 4.640 0.001 0.000 0.192 157 D C 2.463 178.761 176.300 -0.004 0.000 1.001 157 D CA 1.598 55.584 54.000 -0.023 0.000 0.844 157 D CB 0.145 40.934 40.800 -0.018 0.000 0.944 157 D HN 0.403 nan 8.370 nan 0.000 0.447 158 R N 0.344 120.835 120.500 -0.016 0.000 2.062 158 R HA 0.109 4.450 4.340 0.001 0.000 0.226 158 R C 2.431 178.663 176.300 -0.113 0.000 1.125 158 R CA 0.354 56.432 56.100 -0.037 0.000 0.966 158 R CB -0.912 29.389 30.300 0.001 0.000 0.861 158 R HN 0.191 nan 8.270 nan 0.000 0.433 159 L N -0.565 120.568 121.223 -0.150 0.000 2.012 159 L HA -0.243 4.097 4.340 0.001 0.000 0.210 159 L C 1.938 178.627 176.870 -0.302 0.000 1.073 159 L CA 1.603 56.251 54.840 -0.320 0.000 0.748 159 L CB -0.433 41.375 42.059 -0.417 0.000 0.891 159 L HN 0.263 nan 8.230 nan 0.000 0.431 160 Y N 1.099 121.216 120.300 -0.305 0.000 2.151 160 Y HA -0.364 4.186 4.550 0.001 0.000 0.284 160 Y C 2.435 178.127 175.900 -0.348 0.000 1.166 160 Y CA 2.264 60.185 58.100 -0.298 0.000 1.163 160 Y CB -0.196 38.142 38.460 -0.202 0.000 0.974 160 Y HN 0.273 nan 8.280 nan 0.000 0.511 161 E N -0.152 119.909 120.200 -0.230 0.000 2.110 161 E HA -0.206 4.144 4.350 0.001 0.000 0.193 161 E C 2.233 178.600 176.600 -0.389 0.000 0.988 161 E CA 1.560 57.787 56.400 -0.288 0.000 0.804 161 E CB -0.234 29.382 29.700 -0.139 0.000 0.745 161 E HN 0.550 nan 8.360 nan 0.000 0.458 162 I N 1.357 121.692 120.570 -0.392 0.000 2.142 162 I HA -0.249 3.921 4.170 0.001 0.000 0.240 162 I C 2.642 178.324 176.117 -0.726 0.000 1.078 162 I CA 1.051 62.104 61.300 -0.412 0.000 1.343 162 I CB -0.467 37.331 38.000 -0.336 0.000 1.046 162 I HN 0.215 nan 8.210 nan 0.000 0.405 163 I N -0.998 118.937 120.570 -1.058 0.000 2.567 163 I HA -0.258 3.913 4.170 0.001 0.000 0.257 163 I C 2.119 177.528 176.117 -1.180 0.000 1.184 163 I CA 1.453 61.791 61.300 -1.604 0.000 1.451 163 I CB -0.504 36.747 38.000 -1.247 0.000 1.089 163 I HN 0.319 nan 8.210 nan 0.000 0.441 164 Q N 0.580 119.701 119.800 -1.132 0.000 2.472 164 Q HA -0.060 4.280 4.340 0.001 0.000 0.208 164 Q C 1.695 177.384 176.000 -0.518 0.000 0.958 164 Q CA 1.184 56.243 55.803 -1.239 0.000 0.932 164 Q CB 0.173 28.273 28.738 -1.065 0.000 1.007 164 Q HN 0.520 nan 8.270 nan 0.000 0.508 165 T N -0.268 114.083 114.554 -0.339 0.000 3.081 165 T HA -0.021 4.330 4.350 0.001 0.000 0.255 165 T C -0.357 174.460 174.700 0.195 0.000 1.113 165 T CA -0.102 61.967 62.100 -0.051 0.000 1.082 165 T CB 0.087 68.936 68.868 -0.031 0.000 0.939 165 T HN 0.203 nan 8.240 nan 0.000 0.506 166 W N 2.035 123.313 121.300 -0.036 0.000 2.210 166 W HA 0.300 4.960 4.660 0.000 0.000 0.330 166 W C 1.858 178.435 176.519 0.098 0.000 1.334 166 W CA -1.419 55.962 57.345 0.060 0.000 1.227 166 W CB 0.042 29.571 29.460 0.115 0.000 1.178 166 W HN 0.033 nan 8.180 nan 0.000 0.560 167 S N 1.837 117.700 115.700 0.273 0.000 2.423 167 S HA -0.287 4.183 4.470 0.001 0.000 0.238 167 S C 1.202 175.805 174.600 0.005 0.000 1.028 167 S CA 1.970 60.232 58.200 0.104 0.000 1.000 167 S CB -0.230 63.005 63.200 0.057 0.000 0.797 167 S HN 0.529 nan 8.310 nan 0.000 0.487 168 H N -1.716 117.420 119.070 0.109 0.000 2.652 168 H HA 0.327 4.883 4.556 0.001 0.000 0.274 168 H C -0.358 175.067 175.328 0.162 0.000 1.021 168 H CA -0.341 55.711 56.048 0.007 0.000 1.187 168 H CB -0.027 29.588 29.762 -0.244 0.000 1.505 168 H HN 0.450 nan 8.280 nan 0.000 0.530 169 Y N 2.134 122.575 120.300 0.234 0.000 2.620 169 Y HA 0.115 4.666 4.550 0.001 0.000 0.330 169 Y C 0.313 176.265 175.900 0.087 0.000 1.186 169 Y CA 0.146 58.336 58.100 0.151 0.000 1.467 169 Y CB 0.161 38.661 38.460 0.066 0.000 1.262 169 Y HN 0.055 nan 8.280 nan 0.000 0.550 170 R N 4.822 125.037 120.500 -0.474 0.000 2.575 170 R HA 0.650 4.991 4.340 0.001 0.000 0.293 170 R C -0.231 175.777 176.300 -0.487 0.000 0.983 170 R CA -0.302 55.606 56.100 -0.321 0.000 0.887 170 R CB 1.163 31.415 30.300 -0.081 0.000 1.184 170 R HN 0.963 nan 8.270 nan 0.000 0.445 171 A N 0.000 122.686 122.820 -0.223 0.000 2.254 171 A HA 0.000 4.320 4.320 0.001 0.000 0.244 171 A CA 0.000 51.987 52.037 -0.084 0.000 0.836 171 A CB 0.000 19.009 19.000 0.014 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486