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 3c7j_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXRKSDRE AFLSSVLGNE QPPAHLARTV IEEKLRNAII DGSLPSGTAL DATA SEQUENCE RQQELATLFG VSRXPVREAL RQLEAQSLLR VETHKGAVVA PLITEDAVDA DATA SEQUENCE YALRILLESE ALRLSIPLLD ADDLAAAASY IEQLEVETDF GQIGRLNRXF DATA SEQUENCE HLSLYAKTHN KRLXRLVEEG LNEEERFLRF NLSSXGLGKL SQDDHWQLLR DATA SEQUENCE LAEQKAVEPC VEALQYHLNR GVQAVTQYLQ SQKAGNV 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.606 174.600 0.009 0.000 1.055 -2 S CA 0.000 58.208 58.200 0.013 0.000 1.107 -2 S CB 0.000 63.207 63.200 0.012 0.000 0.593 -1 N N 0.180 118.883 118.700 0.005 0.000 2.653 -1 N HA 0.822 5.562 4.740 0.000 0.000 0.294 -1 N C -0.002 175.510 175.510 0.003 0.000 1.305 -1 N CA -0.637 52.415 53.050 0.004 0.000 0.827 -1 N CB 0.754 39.242 38.487 0.001 0.000 1.415 -1 N HN 1.072 nan 8.380 nan 0.000 0.546 3 K N 1.556 121.960 120.400 0.007 0.000 2.032 3 K HA -0.076 4.244 4.320 0.000 0.000 0.209 3 K C 1.936 178.545 176.600 0.016 0.000 1.048 3 K CA 2.189 58.484 56.287 0.013 0.000 0.927 3 K CB -0.145 32.361 32.500 0.010 0.000 0.712 3 K HN 0.065 nan 8.250 nan 0.000 0.441 4 S N 0.499 116.206 115.700 0.012 0.000 2.383 4 S HA -0.141 4.329 4.470 0.000 0.000 0.227 4 S C 1.394 176.008 174.600 0.022 0.000 1.026 4 S CA 1.626 59.834 58.200 0.012 0.000 0.981 4 S CB -0.335 62.869 63.200 0.007 0.000 0.818 4 S HN 0.335 nan 8.310 nan 0.000 0.472 5 D N 0.899 121.311 120.400 0.021 0.000 2.117 5 D HA -0.058 4.582 4.640 0.000 0.000 0.198 5 D C 2.126 178.468 176.300 0.071 0.000 0.982 5 D CA 0.790 54.809 54.000 0.031 0.000 0.828 5 D CB -0.385 40.416 40.800 0.002 0.000 0.967 5 D HN 0.441 nan 8.370 nan 0.000 0.464 6 R N 0.986 121.523 120.500 0.061 0.000 2.081 6 R HA -0.126 4.214 4.340 0.000 0.000 0.235 6 R C 1.884 178.266 176.300 0.137 0.000 1.131 6 R CA 1.283 57.453 56.100 0.117 0.000 0.960 6 R CB 0.064 30.408 30.300 0.072 0.000 0.856 6 R HN 0.148 nan 8.270 nan 0.000 0.436 7 E N -0.164 120.076 120.200 0.066 0.000 2.077 7 E HA -0.172 4.178 4.350 0.000 0.000 0.193 7 E C 1.929 178.538 176.600 0.016 0.000 0.989 7 E CA 1.290 57.705 56.400 0.025 0.000 0.800 7 E CB -0.090 29.611 29.700 0.003 0.000 0.746 7 E HN 0.483 nan 8.360 nan 0.000 0.452 8 A N 0.792 123.638 122.820 0.043 0.000 1.898 8 A HA -0.167 4.153 4.320 0.000 0.000 0.216 8 A C 1.976 179.597 177.584 0.062 0.000 1.181 8 A CA 0.973 53.031 52.037 0.034 0.000 0.620 8 A CB -0.678 18.348 19.000 0.043 0.000 0.819 8 A HN 0.347 nan 8.150 nan 0.000 0.442 9 F N 0.838 120.770 119.950 -0.030 0.000 2.095 9 F HA -0.169 4.358 4.527 0.000 0.000 0.298 9 F C 1.884 177.665 175.800 -0.031 0.000 1.104 9 F CA 1.758 59.743 58.000 -0.025 0.000 1.232 9 F CB -0.421 38.569 39.000 -0.017 0.000 0.987 9 F HN 0.141 nan 8.300 nan 0.000 0.475 10 L N -0.598 120.545 121.223 -0.134 0.000 2.042 10 L HA -0.274 4.066 4.340 0.000 0.000 0.210 10 L C 2.794 179.501 176.870 -0.271 0.000 1.076 10 L CA 1.677 56.368 54.840 -0.247 0.000 0.749 10 L CB -1.068 40.935 42.059 -0.093 0.000 0.893 10 L HN 0.275 nan 8.230 nan 0.000 0.432 11 S N -0.371 115.209 115.700 -0.201 0.000 2.368 11 S HA -0.191 4.279 4.470 0.000 0.000 0.225 11 S C 2.266 176.758 174.600 -0.179 0.000 1.030 11 S CA 1.658 59.743 58.200 -0.191 0.000 0.999 11 S CB -0.191 62.929 63.200 -0.133 0.000 0.844 11 S HN 0.630 nan 8.310 nan 0.000 0.459 12 S N 0.406 115.995 115.700 -0.185 0.000 2.382 12 S HA -0.029 4.441 4.470 0.000 0.000 0.228 12 S C 1.790 176.265 174.600 -0.209 0.000 1.027 12 S CA 1.300 59.405 58.200 -0.159 0.000 0.991 12 S CB -0.653 62.482 63.200 -0.108 0.000 0.823 12 S HN 0.361 nan 8.310 nan 0.000 0.469 13 V N 1.114 120.818 119.914 -0.351 0.000 2.535 13 V HA 0.200 4.320 4.120 0.000 0.000 0.246 13 V C 2.157 178.146 176.094 -0.175 0.000 1.045 13 V CA 1.239 63.350 62.300 -0.314 0.000 1.058 13 V CB -0.487 31.016 31.823 -0.534 0.000 0.689 13 V HN 0.454 nan 8.190 nan 0.000 0.461 14 L N -0.828 120.297 121.223 -0.164 0.000 2.638 14 L HA 0.522 4.862 4.340 0.000 0.000 0.232 14 L C 1.287 178.139 176.870 -0.029 0.000 1.099 14 L CA 0.598 55.407 54.840 -0.051 0.000 0.883 14 L CB -0.108 41.943 42.059 -0.013 0.000 1.136 14 L HN 0.487 nan 8.230 nan 0.000 0.492 15 G N 2.359 111.100 108.800 -0.098 0.000 2.645 15 G HA2 -0.325 3.635 3.960 0.000 0.000 0.239 15 G HA3 -0.325 3.635 3.960 0.000 0.000 0.239 15 G C -0.128 174.686 174.900 -0.143 0.000 1.331 15 G CA 0.126 45.180 45.100 -0.078 0.000 0.890 15 G HN 0.542 nan 8.290 nan 0.000 0.572 16 N N -0.729 117.923 118.700 -0.081 0.000 2.577 16 N HA 0.352 5.092 4.740 0.000 0.000 0.285 16 N C -0.516 175.003 175.510 0.014 0.000 1.658 16 N CA 0.183 53.163 53.050 -0.116 0.000 0.865 16 N CB 0.948 39.346 38.487 -0.149 0.000 1.419 16 N HN 0.699 nan 8.380 nan 0.000 0.495 17 E N 1.173 121.431 120.200 0.097 0.000 2.344 17 E HA 0.049 4.399 4.350 0.000 0.000 0.270 17 E C -0.505 176.194 176.600 0.165 0.000 1.021 17 E CA 0.026 56.487 56.400 0.101 0.000 0.887 17 E CB 0.731 30.477 29.700 0.077 0.000 0.997 17 E HN 0.364 nan 8.360 nan 0.000 0.429 18 Q N 6.316 126.178 119.800 0.102 0.000 2.361 18 Q HA 0.259 4.599 4.340 0.000 0.000 0.250 18 Q C -2.029 174.003 176.000 0.054 0.000 1.023 18 Q CA -1.955 53.910 55.803 0.103 0.000 0.915 18 Q CB 0.703 29.480 28.738 0.065 0.000 1.238 18 Q HN 0.389 nan 8.270 nan 0.000 0.451 19 P HA 0.284 nan 4.420 nan 0.000 0.274 19 P C -2.652 174.621 177.300 -0.045 0.000 1.237 19 P CA -1.347 61.727 63.100 -0.044 0.000 0.793 19 P CB 0.203 31.833 31.700 -0.117 0.000 0.977 20 P HA 0.062 nan 4.420 nan 0.000 0.272 20 P C 0.838 178.096 177.300 -0.070 0.000 1.230 20 P CA -0.074 63.004 63.100 -0.037 0.000 0.788 20 P CB 0.186 31.879 31.700 -0.012 0.000 0.949 21 A N 2.503 125.337 122.820 0.025 0.000 1.884 21 A HA -0.270 4.050 4.320 0.000 0.000 0.219 21 A C 1.986 179.576 177.584 0.010 0.000 1.197 21 A CA 2.133 54.185 52.037 0.026 0.000 0.637 21 A CB -1.952 17.086 19.000 0.064 0.000 0.827 21 A HN 0.825 nan 8.150 nan 0.000 0.450 22 H N -0.570 118.490 119.070 -0.017 0.000 2.489 22 H HA 0.042 4.598 4.556 0.000 0.000 0.293 22 H C 1.404 176.715 175.328 -0.027 0.000 1.066 22 H CA 1.525 57.561 56.048 -0.019 0.000 1.305 22 H CB -0.492 29.261 29.762 -0.015 0.000 1.386 22 H HN 0.484 nan 8.280 nan 0.000 0.551 23 L N 0.080 121.005 121.223 -0.497 0.000 2.640 23 L HA 0.335 4.675 4.340 0.000 0.000 0.230 23 L C 2.761 179.502 176.870 -0.216 0.000 1.123 23 L CA 0.328 54.956 54.840 -0.353 0.000 0.900 23 L CB 0.010 41.813 42.059 -0.427 0.000 1.146 23 L HN 0.223 nan 8.230 nan 0.000 0.484 24 A N 1.133 123.848 122.820 -0.174 0.000 1.883 24 A HA -0.259 4.061 4.320 0.000 0.000 0.217 24 A C 2.444 179.921 177.584 -0.179 0.000 1.186 24 A CA 2.005 53.943 52.037 -0.165 0.000 0.624 24 A CB -0.519 18.418 19.000 -0.105 0.000 0.822 24 A HN 0.397 nan 8.150 nan 0.000 0.444 25 R N -0.840 119.585 120.500 -0.126 0.000 2.080 25 R HA -0.148 4.192 4.340 0.000 0.000 0.236 25 R C 2.139 178.365 176.300 -0.125 0.000 1.137 25 R CA 2.271 58.306 56.100 -0.109 0.000 0.943 25 R CB -0.774 29.486 30.300 -0.067 0.000 0.846 25 R HN 0.501 nan 8.270 nan 0.000 0.431 26 T N 0.499 114.983 114.554 -0.117 0.000 2.777 26 T HA -0.079 4.271 4.350 0.000 0.000 0.266 26 T C 1.891 176.511 174.700 -0.134 0.000 1.040 26 T CA 1.335 63.371 62.100 -0.107 0.000 1.141 26 T CB -0.166 68.647 68.868 -0.091 0.000 0.868 26 T HN 0.049 nan 8.240 nan 0.000 0.444 27 V N 1.286 121.094 119.914 -0.176 0.000 2.307 27 V HA -0.107 4.013 4.120 0.000 0.000 0.245 27 V C 2.382 178.309 176.094 -0.279 0.000 1.045 27 V CA 1.443 63.620 62.300 -0.205 0.000 1.024 27 V CB -0.524 31.163 31.823 -0.227 0.000 0.651 27 V HN 0.476 nan 8.190 nan 0.000 0.449 28 I N -0.403 119.942 120.570 -0.376 0.000 2.252 28 I HA -0.171 3.999 4.170 0.000 0.000 0.245 28 I C 2.678 178.663 176.117 -0.221 0.000 1.102 28 I CA 1.404 62.419 61.300 -0.475 0.000 1.385 28 I CB -0.477 37.192 38.000 -0.551 0.000 1.064 28 I HN 0.339 nan 8.210 nan 0.000 0.414 29 E N 1.434 121.544 120.200 -0.149 0.000 2.058 29 E HA -0.308 4.042 4.350 0.000 0.000 0.194 29 E C 1.992 178.551 176.600 -0.068 0.000 0.997 29 E CA 1.737 58.087 56.400 -0.083 0.000 0.801 29 E CB -0.073 29.587 29.700 -0.067 0.000 0.746 29 E HN 0.526 nan 8.360 nan 0.000 0.450 30 E N 0.311 120.461 120.200 -0.082 0.000 2.047 30 E HA -0.177 4.173 4.350 0.000 0.000 0.191 30 E C 2.132 178.705 176.600 -0.045 0.000 0.987 30 E CA 0.995 57.359 56.400 -0.059 0.000 0.799 30 E CB 0.080 29.742 29.700 -0.063 0.000 0.752 30 E HN 0.136 nan 8.360 nan 0.000 0.449 31 K N 0.204 120.568 120.400 -0.059 0.000 2.063 31 K HA -0.134 4.186 4.320 0.000 0.000 0.208 31 K C 2.292 178.902 176.600 0.016 0.000 1.048 31 K CA 1.229 57.510 56.287 -0.010 0.000 0.928 31 K CB -0.086 32.426 32.500 0.021 0.000 0.713 31 K HN 0.172 nan 8.250 nan 0.000 0.442 32 L N 0.230 121.459 121.223 0.011 0.000 2.027 32 L HA -0.149 4.191 4.340 0.000 0.000 0.206 32 L C 2.695 179.574 176.870 0.015 0.000 1.074 32 L CA 1.122 55.980 54.840 0.031 0.000 0.745 32 L CB -0.333 41.748 42.059 0.037 0.000 0.898 32 L HN 0.167 nan 8.230 nan 0.000 0.433 33 R N 0.328 120.828 120.500 -0.000 0.000 2.073 33 R HA -0.184 4.156 4.340 0.000 0.000 0.234 33 R C 2.169 178.469 176.300 0.000 0.000 1.134 33 R CA 1.862 57.962 56.100 -0.001 0.000 0.952 33 R CB -0.166 30.128 30.300 -0.011 0.000 0.850 33 R HN 0.316 nan 8.270 nan 0.000 0.433 34 N N 0.627 119.324 118.700 -0.004 0.000 2.061 34 N HA -0.199 4.541 4.740 0.000 0.000 0.193 34 N C 1.579 177.090 175.510 0.002 0.000 1.030 34 N CA 1.933 54.981 53.050 -0.003 0.000 0.856 34 N CB -0.524 37.959 38.487 -0.007 0.000 1.023 34 N HN 0.414 nan 8.380 nan 0.000 0.424 35 A N 0.399 123.222 122.820 0.006 0.000 2.015 35 A HA 0.019 4.339 4.320 0.000 0.000 0.219 35 A C 2.320 179.915 177.584 0.019 0.000 1.163 35 A CA 0.660 52.701 52.037 0.006 0.000 0.646 35 A CB -0.436 18.562 19.000 -0.003 0.000 0.806 35 A HN 0.224 nan 8.150 nan 0.000 0.448 36 I N -0.090 120.494 120.570 0.023 0.000 2.233 36 I HA -0.175 3.995 4.170 0.000 0.000 0.243 36 I C 2.105 178.236 176.117 0.023 0.000 1.093 36 I CA 0.793 62.111 61.300 0.030 0.000 1.380 36 I CB -0.190 37.827 38.000 0.028 0.000 1.067 36 I HN 0.228 nan 8.210 nan 0.000 0.413 37 I N 1.497 122.075 120.570 0.014 0.000 2.286 37 I HA -0.241 3.929 4.170 0.000 0.000 0.248 37 I C 1.839 177.962 176.117 0.009 0.000 1.115 37 I CA 1.623 62.928 61.300 0.009 0.000 1.392 37 I CB -1.173 36.828 38.000 0.002 0.000 1.065 37 I HN 0.431 nan 8.210 nan 0.000 0.418 38 D N 0.102 120.508 120.400 0.010 0.000 2.340 38 D HA 0.103 4.743 4.640 0.000 0.000 0.220 38 D C 1.538 177.849 176.300 0.018 0.000 1.039 38 D CA 0.798 54.804 54.000 0.010 0.000 0.866 38 D CB -0.013 40.789 40.800 0.005 0.000 0.913 38 D HN 0.398 nan 8.370 nan 0.000 0.523 39 G N 0.146 108.962 108.800 0.027 0.000 2.176 39 G HA2 -0.371 3.589 3.960 0.000 0.000 0.253 39 G HA3 -0.371 3.589 3.960 0.000 0.000 0.253 39 G C 1.255 176.193 174.900 0.063 0.000 0.979 39 G CA 0.823 45.947 45.100 0.040 0.000 0.641 39 G HN 0.674 nan 8.290 nan 0.000 0.530 40 S N -0.710 115.021 115.700 0.052 0.000 2.428 40 S HA 0.320 4.790 4.470 0.000 0.000 0.230 40 S C 1.068 175.734 174.600 0.109 0.000 1.014 40 S CA 0.671 58.907 58.200 0.061 0.000 0.957 40 S CB 0.121 63.322 63.200 0.001 0.000 0.784 40 S HN 0.543 nan 8.310 nan 0.000 0.499 41 L N 3.215 124.497 121.223 0.098 0.000 2.283 41 L HA 0.487 4.827 4.340 0.000 0.000 0.281 41 L C -2.637 174.327 176.870 0.156 0.000 1.033 41 L CA -2.403 52.542 54.840 0.174 0.000 0.848 41 L CB 1.429 43.549 42.059 0.102 0.000 1.226 41 L HN 0.088 nan 8.230 nan 0.000 0.429 42 P HA 0.109 nan 4.420 nan 0.000 0.274 42 P C -0.345 176.994 177.300 0.065 0.000 1.246 42 P CA -0.518 62.637 63.100 0.092 0.000 0.795 42 P CB 0.713 32.450 31.700 0.061 0.000 1.006 43 S N -0.327 115.397 115.700 0.041 0.000 2.558 43 S HA 0.331 4.801 4.470 0.000 0.000 0.288 43 S C 1.309 175.923 174.600 0.023 0.000 1.318 43 S CA 0.460 58.679 58.200 0.031 0.000 1.056 43 S CB -0.754 62.459 63.200 0.023 0.000 0.853 43 S HN 1.028 nan 8.310 nan 0.000 0.505 44 G N 1.722 110.536 108.800 0.024 0.000 2.199 44 G HA2 -0.249 3.711 3.960 0.000 0.000 0.254 44 G HA3 -0.249 3.711 3.960 0.000 0.000 0.254 44 G C 0.208 175.120 174.900 0.020 0.000 0.982 44 G CA 0.086 45.196 45.100 0.016 0.000 0.632 44 G HN 1.120 nan 8.290 nan 0.000 0.529 45 T N 2.018 116.596 114.554 0.040 0.000 2.867 45 T HA 0.500 4.850 4.350 0.000 0.000 0.297 45 T C 0.856 175.593 174.700 0.061 0.000 0.989 45 T CA 0.531 62.668 62.100 0.062 0.000 1.159 45 T CB 1.375 70.326 68.868 0.138 0.000 0.928 45 T HN 1.410 nan 8.240 nan 0.000 0.538 46 A N 4.419 127.271 122.820 0.053 0.000 2.492 46 A HA 0.433 4.753 4.320 0.000 0.000 0.254 46 A C 0.147 177.767 177.584 0.061 0.000 1.091 46 A CA -0.310 51.756 52.037 0.049 0.000 0.768 46 A CB -0.171 18.852 19.000 0.039 0.000 1.028 46 A HN 0.878 nan 8.150 nan 0.000 0.498 47 L N 4.819 126.074 121.223 0.053 0.000 2.313 47 L HA 0.358 4.698 4.340 0.000 0.000 0.273 47 L C -0.115 176.782 176.870 0.046 0.000 1.028 47 L CA -0.524 54.349 54.840 0.056 0.000 0.871 47 L CB 0.658 42.750 42.059 0.054 0.000 1.242 47 L HN 0.651 nan 8.230 nan 0.000 0.434 48 R N 2.667 123.194 120.500 0.046 0.000 2.294 48 R HA 0.256 4.596 4.340 0.000 0.000 0.319 48 R C 0.609 176.934 176.300 0.041 0.000 0.984 48 R CA -0.458 55.664 56.100 0.037 0.000 0.861 48 R CB 1.831 32.150 30.300 0.032 0.000 1.104 48 R HN 0.620 nan 8.270 nan 0.000 0.451 49 Q N 1.016 120.838 119.800 0.036 0.000 2.077 49 Q HA -0.274 4.066 4.340 0.000 0.000 0.206 49 Q C 1.559 177.584 176.000 0.042 0.000 0.989 49 Q CA 1.823 57.650 55.803 0.039 0.000 0.853 49 Q CB 0.115 28.870 28.738 0.028 0.000 0.907 49 Q HN 0.387 nan 8.270 nan 0.000 0.418 50 Q N 0.851 120.670 119.800 0.031 0.000 2.123 50 Q HA -0.137 4.203 4.340 0.000 0.000 0.199 50 Q C 1.494 177.510 176.000 0.026 0.000 0.966 50 Q CA 1.465 57.284 55.803 0.028 0.000 0.845 50 Q CB 0.142 28.891 28.738 0.019 0.000 0.907 50 Q HN 0.362 nan 8.270 nan 0.000 0.439 51 E N -0.237 119.977 120.200 0.023 0.000 2.058 51 E HA -0.183 4.167 4.350 0.000 0.000 0.194 51 E C 1.989 178.591 176.600 0.004 0.000 0.997 51 E CA 1.368 57.775 56.400 0.011 0.000 0.801 51 E CB -0.180 29.529 29.700 0.016 0.000 0.746 51 E HN 0.354 nan 8.360 nan 0.000 0.450 52 L N 0.558 121.806 121.223 0.042 0.000 2.093 52 L HA -0.143 4.197 4.340 0.000 0.000 0.208 52 L C 2.593 179.558 176.870 0.158 0.000 1.085 52 L CA 0.878 55.776 54.840 0.097 0.000 0.755 52 L CB -0.433 41.728 42.059 0.171 0.000 0.904 52 L HN 0.131 nan 8.230 nan 0.000 0.435 53 A N -0.379 122.510 122.820 0.115 0.000 1.902 53 A HA -0.210 4.110 4.320 0.000 0.000 0.217 53 A C 2.380 180.012 177.584 0.079 0.000 1.181 53 A CA 2.392 54.495 52.037 0.110 0.000 0.623 53 A CB -0.945 18.095 19.000 0.066 0.000 0.818 53 A HN 0.368 nan 8.150 nan 0.000 0.443 54 T N 0.096 114.669 114.554 0.031 0.000 2.708 54 T HA -0.156 4.194 4.350 0.000 0.000 0.266 54 T C 1.858 176.533 174.700 -0.041 0.000 1.037 54 T CA 1.600 63.700 62.100 -0.000 0.000 1.146 54 T CB -0.421 68.440 68.868 -0.011 0.000 0.865 54 T HN 0.351 nan 8.240 nan 0.000 0.435 55 L N 0.359 121.513 121.223 -0.115 0.000 2.042 55 L HA 0.010 4.350 4.340 0.000 0.000 0.210 55 L C 1.586 178.271 176.870 -0.309 0.000 1.076 55 L CA 1.850 56.523 54.840 -0.280 0.000 0.749 55 L CB -0.687 41.080 42.059 -0.486 0.000 0.893 55 L HN 0.183 nan 8.230 nan 0.000 0.432 56 F N 0.451 120.392 119.950 -0.015 0.000 2.797 56 F HA 0.363 4.890 4.527 -0.000 0.000 0.302 56 F C 1.829 177.621 175.800 -0.015 0.000 1.130 56 F CA 0.277 58.266 58.000 -0.018 0.000 1.387 56 F CB -0.716 38.271 39.000 -0.021 0.000 1.107 56 F HN 0.212 nan 8.300 nan 0.000 0.577 57 G N 1.307 110.178 108.800 0.119 0.000 2.246 57 G HA2 -0.161 3.799 3.960 0.000 0.000 0.273 57 G HA3 -0.161 3.799 3.960 0.000 0.000 0.273 57 G C 0.052 174.998 174.900 0.078 0.000 1.055 57 G CA 0.356 45.501 45.100 0.074 0.000 0.851 57 G HN 0.537 nan 8.290 nan 0.000 0.500 58 V N -3.361 116.610 119.914 0.093 0.000 3.182 58 V HA 0.986 5.106 4.120 0.000 0.000 0.311 58 V C 0.697 176.821 176.094 0.051 0.000 1.221 58 V CA -0.012 62.326 62.300 0.064 0.000 1.060 58 V CB 1.495 33.352 31.823 0.056 0.000 1.164 58 V HN 1.348 nan 8.190 nan 0.000 0.466 59 S N 0.268 115.989 115.700 0.035 0.000 2.669 59 S HA 0.584 5.054 4.470 0.000 0.000 0.270 59 S C 0.235 174.853 174.600 0.030 0.000 1.225 59 S CA -0.772 57.445 58.200 0.029 0.000 0.991 59 S CB 0.742 63.955 63.200 0.020 0.000 0.987 59 S HN 0.840 nan 8.310 nan 0.000 0.552 63 V N 1.824 121.734 119.914 -0.006 0.000 2.358 63 V HA -0.135 3.985 4.120 0.000 0.000 0.246 63 V C 2.881 178.979 176.094 0.007 0.000 1.047 63 V CA 2.374 64.679 62.300 0.008 0.000 1.035 63 V CB -0.568 31.285 31.823 0.049 0.000 0.658 63 V HN 0.231 nan 8.190 nan 0.000 0.452 64 R N 0.217 120.722 120.500 0.007 0.000 2.081 64 R HA -0.192 4.148 4.340 0.000 0.000 0.235 64 R C 2.265 178.564 176.300 -0.002 0.000 1.131 64 R CA 1.941 58.045 56.100 0.006 0.000 0.960 64 R CB -0.213 30.090 30.300 0.006 0.000 0.856 64 R HN 0.615 nan 8.270 nan 0.000 0.436 65 E N 0.022 120.218 120.200 -0.008 0.000 2.085 65 E HA -0.207 4.143 4.350 0.000 0.000 0.194 65 E C 2.000 178.589 176.600 -0.018 0.000 0.994 65 E CA 1.298 57.690 56.400 -0.013 0.000 0.801 65 E CB -0.165 29.524 29.700 -0.017 0.000 0.743 65 E HN 0.495 nan 8.360 nan 0.000 0.453 66 A N 1.193 123.997 122.820 -0.026 0.000 1.883 66 A HA -0.190 4.130 4.320 0.000 0.000 0.217 66 A C 2.205 179.779 177.584 -0.016 0.000 1.186 66 A CA 1.278 53.296 52.037 -0.033 0.000 0.624 66 A CB -0.717 18.252 19.000 -0.052 0.000 0.822 66 A HN 0.147 nan 8.150 nan 0.000 0.444 67 L N -1.472 119.749 121.223 -0.004 0.000 2.141 67 L HA -0.139 4.201 4.340 0.000 0.000 0.209 67 L C 2.826 179.697 176.870 0.002 0.000 1.094 67 L CA 1.158 56.001 54.840 0.005 0.000 0.763 67 L CB -0.439 41.629 42.059 0.014 0.000 0.908 67 L HN 0.344 nan 8.230 nan 0.000 0.437 68 R N -0.132 120.367 120.500 -0.001 0.000 2.073 68 R HA -0.192 4.148 4.340 0.000 0.000 0.234 68 R C 2.378 178.675 176.300 -0.004 0.000 1.134 68 R CA 1.567 57.666 56.100 -0.002 0.000 0.952 68 R CB -0.286 30.012 30.300 -0.003 0.000 0.850 68 R HN 0.442 nan 8.270 nan 0.000 0.433 69 Q N 0.373 120.168 119.800 -0.008 0.000 2.096 69 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 69 Q C 2.222 178.217 176.000 -0.007 0.000 0.982 69 Q CA 1.444 57.241 55.803 -0.010 0.000 0.850 69 Q CB -0.210 28.517 28.738 -0.017 0.000 0.901 69 Q HN 0.362 nan 8.270 nan 0.000 0.422 70 L N 0.471 121.691 121.223 -0.005 0.000 2.046 70 L HA -0.217 4.123 4.340 0.000 0.000 0.208 70 L C 2.516 179.388 176.870 0.004 0.000 1.077 70 L CA 1.324 56.164 54.840 0.000 0.000 0.747 70 L CB -0.464 41.598 42.059 0.005 0.000 0.896 70 L HN 0.340 nan 8.230 nan 0.000 0.432 71 E N 0.412 120.615 120.200 0.004 0.000 2.106 71 E HA -0.217 4.133 4.350 0.000 0.000 0.192 71 E C 2.211 178.813 176.600 0.004 0.000 0.984 71 E CA 1.056 57.460 56.400 0.006 0.000 0.806 71 E CB 0.045 29.748 29.700 0.006 0.000 0.750 71 E HN 0.454 nan 8.360 nan 0.000 0.458 72 A N 0.699 123.520 122.820 0.001 0.000 1.969 72 A HA -0.176 4.144 4.320 0.000 0.000 0.218 72 A C 1.894 179.478 177.584 -0.001 0.000 1.169 72 A CA 1.212 53.248 52.037 -0.001 0.000 0.635 72 A CB -0.298 18.700 19.000 -0.003 0.000 0.810 72 A HN 0.311 nan 8.150 nan 0.000 0.445 73 Q N -0.608 119.191 119.800 -0.001 0.000 2.444 73 Q HA 0.139 4.479 4.340 0.000 0.000 0.206 73 Q C 0.092 176.095 176.000 0.004 0.000 0.948 73 Q CA 0.416 56.219 55.803 -0.000 0.000 0.946 73 Q CB 0.157 28.894 28.738 -0.003 0.000 1.027 73 Q HN 0.516 nan 8.270 nan 0.000 0.513 74 S N -0.290 115.413 115.700 0.006 0.000 3.561 74 S HA -0.154 4.316 4.470 0.000 0.000 0.318 74 S C 0.569 175.176 174.600 0.013 0.000 1.181 74 S CA 0.405 58.611 58.200 0.010 0.000 0.916 74 S CB -1.506 61.701 63.200 0.012 0.000 0.966 74 S HN 0.446 nan 8.310 nan 0.000 0.550 75 L N -0.691 120.539 121.223 0.012 0.000 2.616 75 L HA 0.350 4.690 4.340 0.000 0.000 0.229 75 L C 0.304 177.186 176.870 0.019 0.000 1.110 75 L CA 0.209 55.058 54.840 0.015 0.000 0.884 75 L CB 0.180 42.247 42.059 0.012 0.000 1.115 75 L HN 0.472 nan 8.230 nan 0.000 0.481 76 L N -1.621 119.613 121.223 0.018 0.000 2.466 76 L HA 0.655 4.995 4.340 0.000 0.000 0.258 76 L C -0.808 176.073 176.870 0.018 0.000 0.973 76 L CA -0.934 53.918 54.840 0.021 0.000 0.826 76 L CB 1.807 43.879 42.059 0.022 0.000 1.372 76 L HN 0.062 nan 8.230 nan 0.000 0.409 77 R N 1.239 121.751 120.500 0.019 0.000 2.744 77 R HA 0.877 5.217 4.340 0.000 0.000 0.279 77 R C -1.517 174.793 176.300 0.017 0.000 0.977 77 R CA -1.033 55.077 56.100 0.016 0.000 0.906 77 R CB 1.931 32.242 30.300 0.017 0.000 1.197 77 R HN 0.434 nan 8.270 nan 0.000 0.463 78 V N 2.385 122.306 119.914 0.013 0.000 2.461 78 V HA 0.195 4.315 4.120 0.000 0.000 0.275 78 V C 0.023 176.125 176.094 0.014 0.000 1.047 78 V CA -0.141 62.166 62.300 0.011 0.000 0.955 78 V CB 0.925 32.751 31.823 0.005 0.000 0.988 78 V HN 0.762 nan 8.190 nan 0.000 0.471 79 E N 2.332 122.543 120.200 0.018 0.000 2.238 79 E HA 0.406 4.756 4.350 0.000 0.000 0.267 79 E C -0.691 175.928 176.600 0.032 0.000 0.887 79 E CA -0.796 55.621 56.400 0.029 0.000 0.769 79 E CB 1.893 31.614 29.700 0.036 0.000 1.187 79 E HN 0.612 nan 8.360 nan 0.000 0.416 80 T N 1.880 116.459 114.554 0.043 0.000 2.916 80 T HA 0.041 4.391 4.350 0.000 0.000 0.303 80 T C 0.080 174.848 174.700 0.114 0.000 1.025 80 T CA 0.324 62.424 62.100 0.000 0.000 1.142 80 T CB -0.007 68.870 68.868 0.015 0.000 0.947 80 T HN 0.740 nan 8.240 nan 0.000 0.544 81 H N 0.171 119.243 119.070 0.002 0.000 4.123 81 H HA -0.161 4.395 4.556 -0.000 0.000 0.146 81 H C 1.314 176.643 175.328 0.002 0.000 0.800 81 H CA 1.784 57.833 56.048 0.001 0.000 1.256 81 H CB -1.067 28.695 29.762 -0.000 0.000 0.848 81 H HN 0.588 nan 8.280 nan 0.000 0.462 82 K N 0.445 120.898 120.400 0.089 0.000 2.399 82 K HA 0.380 4.700 4.320 0.000 0.000 0.196 82 K C 1.441 178.060 176.600 0.032 0.000 1.103 82 K CA 0.472 56.793 56.287 0.056 0.000 0.986 82 K CB 1.385 33.916 32.500 0.051 0.000 0.952 82 K HN 0.425 nan 8.250 nan 0.000 0.541 83 G N 1.704 110.515 108.800 0.018 0.000 2.562 83 G HA2 -0.300 3.660 3.960 0.000 0.000 0.250 83 G HA3 -0.300 3.660 3.960 0.000 0.000 0.250 83 G C -0.342 174.568 174.900 0.017 0.000 1.269 83 G CA -0.407 44.700 45.100 0.012 0.000 0.919 83 G HN 0.373 nan 8.290 nan 0.000 0.574 84 A N -0.249 122.583 122.820 0.019 0.000 2.454 84 A HA 0.654 4.974 4.320 0.000 0.000 0.260 84 A C 0.733 178.334 177.584 0.029 0.000 1.106 84 A CA 0.857 52.907 52.037 0.022 0.000 0.780 84 A CB -0.089 18.925 19.000 0.023 0.000 1.044 84 A HN 2.360 nan 8.150 nan 0.000 0.498 85 V N 1.324 121.255 119.914 0.029 0.000 2.914 85 V HA 0.694 4.814 4.120 0.000 0.000 0.314 85 V C 0.052 176.167 176.094 0.034 0.000 1.084 85 V CA -1.020 61.299 62.300 0.033 0.000 0.963 85 V CB 1.379 33.220 31.823 0.029 0.000 1.025 85 V HN 0.632 nan 8.190 nan 0.000 0.432 86 V N 3.147 123.086 119.914 0.041 0.000 2.557 86 V HA 0.422 4.542 4.120 0.000 0.000 0.301 86 V C 1.174 177.287 176.094 0.032 0.000 1.026 86 V CA 0.918 63.242 62.300 0.040 0.000 1.137 86 V CB 0.349 32.204 31.823 0.054 0.000 0.917 86 V HN 1.363 nan 8.190 nan 0.000 0.484 87 A N 8.245 131.082 122.820 0.028 0.000 2.322 87 A HA 0.668 4.988 4.320 0.000 0.000 0.269 87 A C -2.236 175.362 177.584 0.024 0.000 1.094 87 A CA -1.499 50.553 52.037 0.024 0.000 0.807 87 A CB 0.027 19.040 19.000 0.021 0.000 1.047 87 A HN 0.709 nan 8.150 nan 0.000 0.487 88 P HA 0.270 nan 4.420 nan 0.000 0.271 88 P C -0.473 176.841 177.300 0.023 0.000 1.216 88 P CA 0.101 63.214 63.100 0.021 0.000 0.776 88 P CB 0.359 32.071 31.700 0.020 0.000 0.881 89 L N 2.948 124.184 121.223 0.022 0.000 2.479 89 L HA 0.291 4.631 4.340 0.000 0.000 0.249 89 L C 2.215 179.101 176.870 0.025 0.000 1.178 89 L CA -0.481 54.372 54.840 0.022 0.000 0.811 89 L CB 0.159 42.229 42.059 0.018 0.000 1.187 89 L HN 0.357 nan 8.230 nan 0.000 0.480 90 I N -0.220 120.368 120.570 0.030 0.000 2.361 90 I HA -0.281 3.889 4.170 0.000 0.000 0.251 90 I C 2.075 178.214 176.117 0.036 0.000 1.133 90 I CA 1.483 62.808 61.300 0.043 0.000 1.413 90 I CB 0.222 38.256 38.000 0.057 0.000 1.073 90 I HN 0.771 nan 8.210 nan 0.000 0.424 91 T N -0.040 114.528 114.554 0.022 0.000 2.770 91 T HA -0.217 4.133 4.350 0.000 0.000 0.263 91 T C 1.728 176.433 174.700 0.009 0.000 1.039 91 T CA 1.548 63.654 62.100 0.010 0.000 1.142 91 T CB -0.212 68.657 68.868 0.002 0.000 0.868 91 T HN 0.469 nan 8.240 nan 0.000 0.435 92 E N 0.891 121.099 120.200 0.013 0.000 2.085 92 E HA -0.240 4.110 4.350 0.000 0.000 0.194 92 E C 1.934 178.546 176.600 0.020 0.000 0.994 92 E CA 1.545 57.953 56.400 0.013 0.000 0.801 92 E CB -0.146 29.563 29.700 0.014 0.000 0.743 92 E HN 0.392 nan 8.360 nan 0.000 0.453 93 D N -0.260 120.155 120.400 0.025 0.000 2.117 93 D HA -0.116 4.524 4.640 0.000 0.000 0.197 93 D C 1.836 178.161 176.300 0.041 0.000 0.987 93 D CA 1.589 55.607 54.000 0.030 0.000 0.829 93 D CB -0.144 40.676 40.800 0.034 0.000 0.961 93 D HN 0.285 nan 8.370 nan 0.000 0.460 94 A N -0.172 122.674 122.820 0.043 0.000 1.902 94 A HA -0.126 4.194 4.320 0.000 0.000 0.217 94 A C 2.510 180.161 177.584 0.110 0.000 1.181 94 A CA 1.623 53.702 52.037 0.070 0.000 0.623 94 A CB -0.878 18.122 19.000 0.000 0.000 0.818 94 A HN 0.213 nan 8.150 nan 0.000 0.443 95 V N 0.620 120.560 119.914 0.043 0.000 2.295 95 V HA -0.258 3.862 4.120 0.000 0.000 0.246 95 V C 2.224 178.354 176.094 0.060 0.000 1.049 95 V CA 2.408 64.729 62.300 0.034 0.000 1.024 95 V CB -0.855 30.971 31.823 0.004 0.000 0.648 95 V HN 0.503 nan 8.190 nan 0.000 0.447 96 D N 0.302 120.727 120.400 0.042 0.000 2.117 96 D HA -0.124 4.516 4.640 0.000 0.000 0.197 96 D C 2.205 178.522 176.300 0.028 0.000 0.987 96 D CA 1.632 55.648 54.000 0.028 0.000 0.829 96 D CB -0.421 40.389 40.800 0.016 0.000 0.961 96 D HN 0.434 nan 8.370 nan 0.000 0.460 97 A N -0.055 122.789 122.820 0.040 0.000 1.877 97 A HA -0.214 4.106 4.320 0.000 0.000 0.216 97 A C 2.077 179.630 177.584 -0.051 0.000 1.186 97 A CA 1.202 53.232 52.037 -0.011 0.000 0.620 97 A CB -1.066 17.925 19.000 -0.014 0.000 0.822 97 A HN 0.248 nan 8.150 nan 0.000 0.443 98 Y N -0.231 120.034 120.300 -0.059 0.000 2.314 98 Y HA 0.000 4.550 4.550 0.000 0.000 0.293 98 Y C 2.866 178.737 175.900 -0.048 0.000 1.129 98 Y CA 0.767 58.830 58.100 -0.060 0.000 1.201 98 Y CB -0.384 38.034 38.460 -0.070 0.000 0.999 98 Y HN 0.337 nan 8.280 nan 0.000 0.541 99 A N -0.463 122.411 122.820 0.090 0.000 1.902 99 A HA -0.180 4.140 4.320 0.000 0.000 0.217 99 A C 2.129 179.709 177.584 -0.006 0.000 1.181 99 A CA 1.579 53.636 52.037 0.033 0.000 0.623 99 A CB -0.958 18.054 19.000 0.020 0.000 0.818 99 A HN 0.396 nan 8.150 nan 0.000 0.443 100 L N -0.084 121.126 121.223 -0.023 0.000 2.056 100 L HA -0.079 4.261 4.340 0.000 0.000 0.207 100 L C 2.460 179.283 176.870 -0.078 0.000 1.078 100 L CA 1.754 56.565 54.840 -0.049 0.000 0.749 100 L CB -0.628 41.401 42.059 -0.050 0.000 0.901 100 L HN 0.352 nan 8.230 nan 0.000 0.433 101 R N -0.690 119.744 120.500 -0.110 0.000 2.081 101 R HA -0.126 4.214 4.340 0.000 0.000 0.235 101 R C 2.269 178.513 176.300 -0.093 0.000 1.131 101 R CA 1.741 57.758 56.100 -0.139 0.000 0.960 101 R CB -0.551 29.607 30.300 -0.237 0.000 0.856 101 R HN 0.361 nan 8.270 nan 0.000 0.436 102 I N 0.745 121.287 120.570 -0.047 0.000 2.163 102 I HA -0.319 3.851 4.170 0.000 0.000 0.243 102 I C 2.372 178.460 176.117 -0.049 0.000 1.085 102 I CA 1.064 62.350 61.300 -0.024 0.000 1.347 102 I CB -0.304 37.697 38.000 0.002 0.000 1.044 102 I HN 0.124 nan 8.210 nan 0.000 0.408 103 L N 0.501 121.693 121.223 -0.052 0.000 1.989 103 L HA -0.215 4.125 4.340 0.000 0.000 0.211 103 L C 2.283 179.102 176.870 -0.084 0.000 1.071 103 L CA 1.958 56.763 54.840 -0.058 0.000 0.749 103 L CB -0.489 41.540 42.059 -0.049 0.000 0.890 103 L HN 0.138 nan 8.230 nan 0.000 0.431 104 L N -1.094 120.065 121.223 -0.105 0.000 2.072 104 L HA -0.142 4.198 4.340 0.000 0.000 0.205 104 L C 2.482 179.220 176.870 -0.220 0.000 1.079 104 L CA 1.304 56.059 54.840 -0.142 0.000 0.752 104 L CB -0.579 41.398 42.059 -0.138 0.000 0.906 104 L HN 0.312 nan 8.230 nan 0.000 0.436 105 E N -0.356 119.702 120.200 -0.236 0.000 2.152 105 E HA -0.120 4.230 4.350 0.000 0.000 0.192 105 E C 2.311 178.752 176.600 -0.265 0.000 0.983 105 E CA 1.061 57.232 56.400 -0.381 0.000 0.818 105 E CB 0.068 29.630 29.700 -0.230 0.000 0.758 105 E HN 0.348 nan 8.360 nan 0.000 0.467 106 S N 1.138 116.762 115.700 -0.128 0.000 2.368 106 S HA -0.190 4.280 4.470 0.000 0.000 0.225 106 S C 1.940 176.489 174.600 -0.086 0.000 1.030 106 S CA 1.300 59.459 58.200 -0.067 0.000 0.999 106 S CB -0.120 63.055 63.200 -0.041 0.000 0.844 106 S HN 0.193 nan 8.310 nan 0.000 0.459 107 E N 1.955 122.087 120.200 -0.113 0.000 2.072 107 E HA -0.003 4.347 4.350 0.000 0.000 0.191 107 E C 2.024 178.544 176.600 -0.132 0.000 0.985 107 E CA 1.209 57.548 56.400 -0.102 0.000 0.801 107 E CB -0.556 29.087 29.700 -0.094 0.000 0.750 107 E HN 0.364 nan 8.360 nan 0.000 0.452 108 A N 0.581 123.262 122.820 -0.232 0.000 1.892 108 A HA -0.209 4.111 4.320 0.000 0.000 0.218 108 A C 2.180 179.676 177.584 -0.146 0.000 1.188 108 A CA 1.744 53.604 52.037 -0.296 0.000 0.631 108 A CB -0.962 17.618 19.000 -0.700 0.000 0.822 108 A HN 0.373 nan 8.150 nan 0.000 0.447 109 L N -0.338 120.826 121.223 -0.098 0.000 2.012 109 L HA -0.143 4.197 4.340 0.000 0.000 0.210 109 L C 2.595 179.478 176.870 0.021 0.000 1.073 109 L CA 1.989 56.870 54.840 0.068 0.000 0.748 109 L CB -0.787 41.340 42.059 0.112 0.000 0.891 109 L HN 0.371 nan 8.230 nan 0.000 0.431 110 R N -1.102 119.392 120.500 -0.010 0.000 2.117 110 R HA -0.178 4.162 4.340 0.000 0.000 0.243 110 R C 2.209 178.500 176.300 -0.015 0.000 1.143 110 R CA 1.567 57.662 56.100 -0.009 0.000 0.968 110 R CB -0.445 29.843 30.300 -0.019 0.000 0.863 110 R HN 0.363 nan 8.270 nan 0.000 0.444 111 L N -0.820 120.383 121.223 -0.034 0.000 2.131 111 L HA -0.078 4.262 4.340 0.000 0.000 0.206 111 L C 2.538 179.379 176.870 -0.049 0.000 1.087 111 L CA 0.887 55.703 54.840 -0.040 0.000 0.767 111 L CB -0.247 41.775 42.059 -0.062 0.000 0.917 111 L HN 0.139 nan 8.230 nan 0.000 0.441 112 S N -0.154 115.520 115.700 -0.043 0.000 2.404 112 S HA 0.022 4.492 4.470 0.000 0.000 0.223 112 S C 1.998 176.588 174.600 -0.016 0.000 1.040 112 S CA 0.310 58.481 58.200 -0.048 0.000 0.957 112 S CB -0.045 63.154 63.200 -0.001 0.000 0.826 112 S HN 0.224 nan 8.310 nan 0.000 0.491 113 I N 2.622 123.196 120.570 0.006 0.000 2.151 113 I HA -0.144 4.026 4.170 0.000 0.000 0.243 113 I C -0.991 175.133 176.117 0.011 0.000 1.080 113 I CA 1.293 62.600 61.300 0.012 0.000 1.339 113 I CB -1.180 36.834 38.000 0.023 0.000 1.039 113 I HN 0.318 nan 8.210 nan 0.000 0.409 114 P HA -0.078 nan 4.420 nan 0.000 0.230 114 P C 1.401 178.713 177.300 0.021 0.000 1.158 114 P CA 1.341 64.451 63.100 0.017 0.000 0.769 114 P CB 0.034 31.745 31.700 0.017 0.000 0.807 115 L N -2.329 118.905 121.223 0.018 0.000 2.731 115 L HA 0.195 4.535 4.340 0.000 0.000 0.240 115 L C 0.900 177.786 176.870 0.027 0.000 1.120 115 L CA -0.306 54.554 54.840 0.033 0.000 0.913 115 L CB -0.094 41.997 42.059 0.052 0.000 1.213 115 L HN -0.124 nan 8.230 nan 0.000 0.515 116 L N 2.071 123.301 121.223 0.010 0.000 2.540 116 L HA -0.033 4.307 4.340 0.000 0.000 0.276 116 L C 0.138 177.017 176.870 0.014 0.000 1.212 116 L CA -0.025 54.818 54.840 0.004 0.000 0.893 116 L CB 0.172 42.226 42.059 -0.008 0.000 1.138 116 L HN 0.215 nan 8.230 nan 0.000 0.491 117 D N 2.132 122.542 120.400 0.016 0.000 2.437 117 D HA 0.355 4.995 4.640 0.000 0.000 0.259 117 D C 0.773 177.081 176.300 0.012 0.000 1.118 117 D CA -0.244 53.766 54.000 0.018 0.000 1.017 117 D CB 1.167 41.980 40.800 0.022 0.000 1.120 117 D HN 0.422 nan 8.370 nan 0.000 0.541 118 A N 0.182 123.009 122.820 0.013 0.000 1.940 118 A HA -0.215 4.105 4.320 0.000 0.000 0.219 118 A C 1.652 179.240 177.584 0.006 0.000 1.176 118 A CA 1.663 53.707 52.037 0.011 0.000 0.631 118 A CB -0.765 18.241 19.000 0.010 0.000 0.814 118 A HN 0.653 nan 8.150 nan 0.000 0.446 119 D N -0.006 120.397 120.400 0.004 0.000 2.144 119 D HA -0.118 4.522 4.640 0.000 0.000 0.200 119 D C 1.130 177.427 176.300 -0.005 0.000 0.978 119 D CA 1.271 55.270 54.000 -0.002 0.000 0.833 119 D CB -0.276 40.525 40.800 0.001 0.000 0.961 119 D HN 0.410 nan 8.370 nan 0.000 0.470 120 D N 0.809 121.209 120.400 -0.001 0.000 2.097 120 D HA -0.091 4.549 4.640 0.000 0.000 0.195 120 D C 2.460 178.751 176.300 -0.014 0.000 0.989 120 D CA 0.447 54.442 54.000 -0.009 0.000 0.827 120 D CB -0.290 40.501 40.800 -0.015 0.000 0.966 120 D HN 0.244 nan 8.370 nan 0.000 0.456 121 L N 0.849 122.070 121.223 -0.003 0.000 2.046 121 L HA -0.141 4.199 4.340 0.000 0.000 0.208 121 L C 2.640 179.521 176.870 0.018 0.000 1.077 121 L CA 1.077 55.924 54.840 0.012 0.000 0.747 121 L CB -0.484 41.591 42.059 0.026 0.000 0.896 121 L HN -0.034 nan 8.230 nan 0.000 0.432 122 A N 0.215 123.037 122.820 0.003 0.000 1.908 122 A HA -0.222 4.098 4.320 0.000 0.000 0.218 122 A C 2.549 180.095 177.584 -0.062 0.000 1.181 122 A CA 1.938 53.967 52.037 -0.013 0.000 0.627 122 A CB -0.750 18.238 19.000 -0.020 0.000 0.818 122 A HN 0.416 nan 8.150 nan 0.000 0.445 123 A N -0.223 122.551 122.820 -0.077 0.000 1.877 123 A HA 0.145 4.465 4.320 0.000 0.000 0.216 123 A C 2.529 180.028 177.584 -0.141 0.000 1.186 123 A CA 2.218 54.153 52.037 -0.170 0.000 0.620 123 A CB -1.067 17.907 19.000 -0.042 0.000 0.822 123 A HN 1.101 nan 8.150 nan 0.000 0.443 124 A N -0.175 122.659 122.820 0.024 0.000 1.902 124 A HA 0.155 4.475 4.320 0.000 0.000 0.217 124 A C 2.513 180.159 177.584 0.103 0.000 1.181 124 A CA 2.148 54.275 52.037 0.150 0.000 0.623 124 A CB -1.035 17.994 19.000 0.048 0.000 0.818 124 A HN 1.076 nan 8.150 nan 0.000 0.443 125 A N -0.869 121.962 122.820 0.017 0.000 1.902 125 A HA -0.107 4.213 4.320 0.000 0.000 0.217 125 A C 2.479 180.015 177.584 -0.080 0.000 1.181 125 A CA 2.161 54.188 52.037 -0.016 0.000 0.623 125 A CB -0.970 18.115 19.000 0.143 0.000 0.818 125 A HN 0.566 nan 8.150 nan 0.000 0.443 126 S N -1.641 113.978 115.700 -0.136 0.000 2.368 126 S HA -0.174 4.296 4.470 0.000 0.000 0.225 126 S C 1.916 176.386 174.600 -0.216 0.000 1.030 126 S CA 1.656 59.732 58.200 -0.207 0.000 0.999 126 S CB -0.531 62.461 63.200 -0.348 0.000 0.844 126 S HN 0.595 nan 8.310 nan 0.000 0.459 127 Y N 1.604 121.858 120.300 -0.077 0.000 2.200 127 Y HA 0.068 4.618 4.550 -0.000 0.000 0.290 127 Y C 2.167 177.935 175.900 -0.220 0.000 1.137 127 Y CA 0.702 58.738 58.100 -0.106 0.000 1.163 127 Y CB -0.583 37.844 38.460 -0.055 0.000 0.988 127 Y HN 0.282 nan 8.280 nan 0.000 0.518 128 I N -0.312 120.094 120.570 -0.273 0.000 2.226 128 I HA -0.235 3.935 4.170 0.000 0.000 0.245 128 I C 2.192 178.154 176.117 -0.259 0.000 1.100 128 I CA 1.251 62.214 61.300 -0.562 0.000 1.374 128 I CB -0.345 36.845 38.000 -1.350 0.000 1.057 128 I HN 0.202 nan 8.210 nan 0.000 0.413 129 E N 0.856 120.995 120.200 -0.102 0.000 2.110 129 E HA -0.251 4.099 4.350 0.000 0.000 0.193 129 E C 2.168 178.786 176.600 0.030 0.000 0.988 129 E CA 1.307 57.751 56.400 0.073 0.000 0.804 129 E CB -0.240 29.524 29.700 0.106 0.000 0.745 129 E HN 0.639 nan 8.360 nan 0.000 0.458 130 Q N 0.262 120.063 119.800 0.001 0.000 2.119 130 Q HA -0.036 4.304 4.340 0.000 0.000 0.201 130 Q C 2.478 178.483 176.000 0.010 0.000 0.972 130 Q CA 0.680 56.492 55.803 0.016 0.000 0.847 130 Q CB -0.091 28.674 28.738 0.045 0.000 0.903 130 Q HN 0.232 nan 8.270 nan 0.000 0.433 131 L N 0.901 122.118 121.223 -0.010 0.000 2.079 131 L HA -0.212 4.128 4.340 0.000 0.000 0.210 131 L C 2.315 179.185 176.870 0.001 0.000 1.081 131 L CA 0.911 55.743 54.840 -0.012 0.000 0.752 131 L CB -0.317 41.721 42.059 -0.036 0.000 0.896 131 L HN 0.238 nan 8.230 nan 0.000 0.433 132 E N -0.239 119.972 120.200 0.019 0.000 2.160 132 E HA -0.178 4.172 4.350 0.000 0.000 0.195 132 E C 1.864 178.480 176.600 0.028 0.000 0.991 132 E CA 1.849 58.280 56.400 0.052 0.000 0.810 132 E CB -0.037 29.732 29.700 0.114 0.000 0.742 132 E HN 0.532 nan 8.360 nan 0.000 0.466 133 V N -1.313 118.610 119.914 0.015 0.000 3.528 133 V HA 0.219 4.339 4.120 0.000 0.000 0.294 133 V C 0.482 176.565 176.094 -0.019 0.000 1.404 133 V CA -0.360 61.941 62.300 0.001 0.000 1.065 133 V CB 0.301 32.129 31.823 0.007 0.000 0.904 133 V HN -0.158 nan 8.190 nan 0.000 0.435 134 E N 2.239 122.425 120.200 -0.024 0.000 2.316 134 E HA 0.357 4.707 4.350 0.000 0.000 0.275 134 E C 1.164 177.708 176.600 -0.094 0.000 1.029 134 E CA 0.888 57.260 56.400 -0.047 0.000 0.871 134 E CB 1.542 31.222 29.700 -0.033 0.000 1.022 134 E HN 0.595 nan 8.360 nan 0.000 0.418 135 T N -0.017 114.460 114.554 -0.129 0.000 2.978 135 T HA 0.128 4.478 4.350 0.000 0.000 0.248 135 T C 0.426 174.920 174.700 -0.344 0.000 1.018 135 T CA -0.013 61.959 62.100 -0.214 0.000 1.026 135 T CB -0.139 68.638 68.868 -0.152 0.000 1.032 135 T HN 0.413 nan 8.240 nan 0.000 0.485 136 D N 0.238 120.503 120.400 -0.225 0.000 2.390 136 D HA 0.270 4.910 4.640 0.000 0.000 0.249 136 D C 0.264 176.441 176.300 -0.204 0.000 1.144 136 D CA -0.490 53.386 54.000 -0.205 0.000 0.880 136 D CB 0.407 41.160 40.800 -0.077 0.000 1.182 136 D HN 0.060 nan 8.370 nan 0.000 0.451 137 F N 2.184 122.124 119.950 -0.017 0.000 2.163 137 F HA 0.104 4.631 4.527 -0.000 0.000 0.297 137 F C 2.533 178.306 175.800 -0.045 0.000 1.094 137 F CA 1.045 59.029 58.000 -0.028 0.000 1.290 137 F CB -0.786 38.193 39.000 -0.034 0.000 1.017 137 F HN 0.592 nan 8.300 nan 0.000 0.483 138 G N -0.405 108.471 108.800 0.127 0.000 2.476 138 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 138 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 138 G C 1.599 176.502 174.900 0.005 0.000 1.164 138 G CA 0.758 45.871 45.100 0.021 0.000 0.768 138 G HN 0.234 nan 8.290 nan 0.000 0.560 139 Q N 0.000 119.804 119.800 0.006 0.000 2.230 139 Q HA 0.090 4.430 4.340 0.000 0.000 0.202 139 Q C 2.687 178.692 176.000 0.008 0.000 0.963 139 Q CA 0.472 56.274 55.803 -0.002 0.000 0.866 139 Q CB -0.156 28.576 28.738 -0.010 0.000 0.931 139 Q HN 0.603 nan 8.270 nan 0.000 0.452 140 I N 0.191 120.777 120.570 0.026 0.000 2.226 140 I HA -0.207 3.963 4.170 0.000 0.000 0.245 140 I C 2.266 178.420 176.117 0.063 0.000 1.100 140 I CA 1.313 62.645 61.300 0.052 0.000 1.374 140 I CB -0.523 37.531 38.000 0.091 0.000 1.057 140 I HN 0.208 nan 8.210 nan 0.000 0.413 141 G N 0.372 109.203 108.800 0.053 0.000 2.418 141 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 141 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 141 G C 1.779 176.688 174.900 0.014 0.000 1.158 141 G CA 0.627 45.752 45.100 0.042 0.000 0.771 141 G HN 0.276 nan 8.290 nan 0.000 0.545 142 R N -0.114 120.377 120.500 -0.014 0.000 2.075 142 R HA 0.101 4.441 4.340 0.000 0.000 0.232 142 R C 2.499 178.751 176.300 -0.080 0.000 1.126 142 R CA 0.973 57.047 56.100 -0.044 0.000 0.963 142 R CB -0.327 29.950 30.300 -0.038 0.000 0.858 142 R HN 0.388 nan 8.270 nan 0.000 0.435 143 L N 0.681 121.873 121.223 -0.052 0.000 2.109 143 L HA -0.125 4.215 4.340 0.000 0.000 0.207 143 L C 2.264 179.069 176.870 -0.108 0.000 1.086 143 L CA 1.171 55.961 54.840 -0.084 0.000 0.760 143 L CB -0.509 41.553 42.059 0.004 0.000 0.910 143 L HN 0.309 nan 8.230 nan 0.000 0.437 144 N N 0.410 119.102 118.700 -0.013 0.000 2.069 144 N HA -0.191 4.549 4.740 0.000 0.000 0.191 144 N C 1.249 176.812 175.510 0.089 0.000 1.031 144 N CA 0.844 53.931 53.050 0.062 0.000 0.852 144 N CB 0.038 38.653 38.487 0.213 0.000 1.018 144 N HN 0.125 nan 8.380 nan 0.000 0.423 148 H N 2.126 120.840 119.070 -0.595 0.000 2.387 148 H HA 0.039 4.595 4.556 -0.000 0.000 0.299 148 H C 2.260 176.987 175.328 -1.001 0.000 1.090 148 H CA 2.174 57.733 56.048 -0.815 0.000 1.332 148 H CB -0.295 29.263 29.762 -0.340 0.000 1.386 148 H HN 0.308 nan 8.280 nan 0.000 0.516 149 L N 0.208 121.152 121.223 -0.464 0.000 2.131 149 L HA -0.148 4.192 4.340 0.000 0.000 0.210 149 L C 2.583 179.260 176.870 -0.323 0.000 1.092 149 L CA 0.669 55.325 54.840 -0.307 0.000 0.759 149 L CB -0.247 41.722 42.059 -0.151 0.000 0.903 149 L HN 0.141 nan 8.230 nan 0.000 0.435 150 S N 0.086 115.566 115.700 -0.367 0.000 2.370 150 S HA -0.149 4.321 4.470 0.000 0.000 0.226 150 S C 1.884 176.292 174.600 -0.320 0.000 1.033 150 S CA 1.187 59.235 58.200 -0.255 0.000 1.011 150 S CB -0.214 62.882 63.200 -0.173 0.000 0.852 150 S HN 0.342 nan 8.310 nan 0.000 0.457 151 L N -0.203 120.677 121.223 -0.572 0.000 2.291 151 L HA -0.018 4.322 4.340 0.000 0.000 0.214 151 L C 1.149 177.900 176.870 -0.197 0.000 1.120 151 L CA 0.844 55.412 54.840 -0.453 0.000 0.799 151 L CB -0.367 41.315 42.059 -0.628 0.000 0.925 151 L HN 0.369 nan 8.230 nan 0.000 0.446 152 Y N -0.813 119.396 120.300 -0.152 0.000 2.493 152 Y HA 0.276 4.826 4.550 -0.000 0.000 0.275 152 Y C 2.160 177.986 175.900 -0.123 0.000 1.183 152 Y CA -0.582 57.444 58.100 -0.123 0.000 1.258 152 Y CB -1.130 37.268 38.460 -0.103 0.000 1.108 152 Y HN 0.022 nan 8.280 nan 0.000 0.521 153 A N 0.181 122.992 122.820 -0.015 0.000 2.125 153 A HA -0.098 4.222 4.320 0.000 0.000 0.219 153 A C 1.793 179.342 177.584 -0.060 0.000 1.156 153 A CA 1.274 53.294 52.037 -0.027 0.000 0.671 153 A CB -0.162 18.819 19.000 -0.032 0.000 0.794 153 A HN 0.046 nan 8.150 nan 0.000 0.459 154 K N 0.714 121.034 120.400 -0.132 0.000 2.699 154 K HA 0.148 4.468 4.320 0.000 0.000 0.210 154 K C -0.692 175.514 176.600 -0.657 0.000 1.076 154 K CA 0.064 56.131 56.287 -0.366 0.000 1.109 154 K CB 0.241 32.640 32.500 -0.169 0.000 0.862 154 K HN 0.212 nan 8.250 nan 0.000 0.470 155 T N 2.040 116.359 114.554 -0.390 0.000 2.747 155 T HA 0.168 4.518 4.350 0.000 0.000 0.301 155 T C 0.161 174.693 174.700 -0.281 0.000 0.952 155 T CA -0.234 61.697 62.100 -0.281 0.000 0.983 155 T CB 0.206 68.999 68.868 -0.125 0.000 0.930 155 T HN 0.133 nan 8.240 nan 0.000 0.494 156 H N 3.287 122.355 119.070 -0.002 0.000 2.540 156 H HA 0.263 4.819 4.556 0.000 0.000 0.264 156 H C 0.220 175.542 175.328 -0.010 0.000 1.427 156 H CA -0.483 55.563 56.048 -0.003 0.000 1.103 156 H CB -0.087 29.674 29.762 -0.001 0.000 1.572 156 H HN 0.375 nan 8.280 nan 0.000 0.511 157 N N 1.399 120.129 118.700 0.049 0.000 2.491 157 N HA 0.075 4.815 4.740 0.000 0.000 0.274 157 N C 0.620 176.137 175.510 0.012 0.000 1.023 157 N CA -0.352 52.713 53.050 0.025 0.000 0.902 157 N CB 1.347 39.832 38.487 -0.005 0.000 1.267 157 N HN 0.107 nan 8.380 nan 0.000 0.503 158 K N 1.998 122.411 120.400 0.021 0.000 2.155 158 K HA 0.074 4.394 4.320 0.000 0.000 0.203 158 K C 1.588 178.188 176.600 -0.001 0.000 1.052 158 K CA 0.975 57.271 56.287 0.015 0.000 0.948 158 K CB 0.378 32.889 32.500 0.019 0.000 0.728 158 K HN 0.441 nan 8.250 nan 0.000 0.448 159 R N 0.557 121.054 120.500 -0.005 0.000 2.081 159 R HA -0.072 4.268 4.340 0.000 0.000 0.235 159 R C 1.202 177.486 176.300 -0.025 0.000 1.131 159 R CA 0.507 56.600 56.100 -0.013 0.000 0.960 159 R CB -0.433 29.860 30.300 -0.013 0.000 0.856 159 R HN 0.076 nan 8.270 nan 0.000 0.436 163 L N 1.097 122.298 121.223 -0.036 0.000 2.056 163 L HA -0.096 4.244 4.340 0.000 0.000 0.207 163 L C 2.225 179.059 176.870 -0.061 0.000 1.078 163 L CA 1.349 56.161 54.840 -0.046 0.000 0.749 163 L CB -0.366 41.661 42.059 -0.053 0.000 0.901 163 L HN 0.006 nan 8.230 nan 0.000 0.433 164 V N -0.043 119.825 119.914 -0.078 0.000 2.287 164 V HA -0.312 3.808 4.120 0.000 0.000 0.248 164 V C 2.439 178.514 176.094 -0.032 0.000 1.053 164 V CA 1.959 64.204 62.300 -0.090 0.000 1.027 164 V CB -0.519 31.214 31.823 -0.150 0.000 0.646 164 V HN 0.469 nan 8.190 nan 0.000 0.447 165 E N -0.328 119.865 120.200 -0.011 0.000 2.077 165 E HA -0.278 4.072 4.350 0.000 0.000 0.193 165 E C 2.273 178.868 176.600 -0.007 0.000 0.989 165 E CA 1.331 57.734 56.400 0.004 0.000 0.800 165 E CB -0.177 29.527 29.700 0.007 0.000 0.746 165 E HN 0.729 nan 8.360 nan 0.000 0.452 166 E N 0.430 120.621 120.200 -0.015 0.000 2.086 166 E HA -0.222 4.128 4.350 0.000 0.000 0.200 166 E C 2.150 178.733 176.600 -0.029 0.000 1.012 166 E CA 1.528 57.918 56.400 -0.016 0.000 0.812 166 E CB -0.270 29.418 29.700 -0.019 0.000 0.743 166 E HN 0.264 nan 8.360 nan 0.000 0.453 167 G N 0.853 109.621 108.800 -0.053 0.000 2.418 167 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 167 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 167 G C 1.592 176.440 174.900 -0.086 0.000 1.158 167 G CA 0.797 45.842 45.100 -0.092 0.000 0.771 167 G HN 0.231 nan 8.290 nan 0.000 0.545 168 L N 0.121 121.318 121.223 -0.044 0.000 2.109 168 L HA -0.021 4.319 4.340 0.000 0.000 0.207 168 L C 2.652 179.518 176.870 -0.007 0.000 1.086 168 L CA 0.932 55.760 54.840 -0.020 0.000 0.760 168 L CB -0.437 41.636 42.059 0.023 0.000 0.910 168 L HN 0.272 nan 8.230 nan 0.000 0.437 169 N N -0.341 118.357 118.700 -0.003 0.000 2.166 169 N HA -0.240 4.500 4.740 0.000 0.000 0.186 169 N C 1.762 177.287 175.510 0.025 0.000 1.019 169 N CA 0.993 54.048 53.050 0.008 0.000 0.856 169 N CB -0.001 38.492 38.487 0.010 0.000 0.993 169 N HN 0.357 nan 8.380 nan 0.000 0.426 170 E N 1.357 121.569 120.200 0.020 0.000 2.072 170 E HA -0.225 4.125 4.350 0.000 0.000 0.191 170 E C 1.892 178.543 176.600 0.085 0.000 0.985 170 E CA 0.858 57.288 56.400 0.050 0.000 0.801 170 E CB 0.124 29.832 29.700 0.013 0.000 0.750 170 E HN 0.328 nan 8.360 nan 0.000 0.452 171 E N 0.593 120.811 120.200 0.030 0.000 2.031 171 E HA -0.260 4.090 4.350 0.000 0.000 0.193 171 E C 2.118 178.796 176.600 0.130 0.000 0.994 171 E CA 1.196 57.638 56.400 0.069 0.000 0.800 171 E CB -0.091 29.605 29.700 -0.005 0.000 0.752 171 E HN 0.251 nan 8.360 nan 0.000 0.447 172 E N 0.653 120.893 120.200 0.066 0.000 2.038 172 E HA -0.278 4.072 4.350 0.000 0.000 0.195 172 E C 2.297 178.886 176.600 -0.019 0.000 1.000 172 E CA 1.255 57.673 56.400 0.030 0.000 0.803 172 E CB -0.124 29.574 29.700 -0.003 0.000 0.750 172 E HN 0.137 nan 8.360 nan 0.000 0.448 173 R N -0.621 119.879 120.500 0.000 0.000 2.103 173 R HA -0.191 4.149 4.340 0.000 0.000 0.242 173 R C 2.374 178.683 176.300 0.015 0.000 1.142 173 R CA 1.823 57.900 56.100 -0.039 0.000 0.960 173 R CB -0.467 29.904 30.300 0.118 0.000 0.858 173 R HN 0.208 nan 8.270 nan 0.000 0.439 174 F N 0.795 120.767 119.950 0.036 0.000 2.075 174 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 174 F C 1.795 177.602 175.800 0.012 0.000 1.113 174 F CA 1.586 59.639 58.000 0.088 0.000 1.218 174 F CB -0.237 38.824 39.000 0.101 0.000 0.984 174 F HN -0.025 nan 8.300 nan 0.000 0.472 175 L N -0.093 121.229 121.223 0.164 0.000 2.083 175 L HA -0.220 4.120 4.340 0.000 0.000 0.209 175 L C 2.635 179.418 176.870 -0.146 0.000 1.083 175 L CA 1.513 56.369 54.840 0.026 0.000 0.752 175 L CB -0.739 41.380 42.059 0.100 0.000 0.899 175 L HN 0.101 nan 8.230 nan 0.000 0.433 176 R N -0.144 120.205 120.500 -0.253 0.000 2.103 176 R HA -0.214 4.126 4.340 0.000 0.000 0.242 176 R C 2.045 178.074 176.300 -0.452 0.000 1.142 176 R CA 2.038 57.875 56.100 -0.438 0.000 0.960 176 R CB -0.142 29.692 30.300 -0.777 0.000 0.858 176 R HN 0.209 nan 8.270 nan 0.000 0.439 177 F N -1.239 118.628 119.950 -0.138 0.000 2.530 177 F HA 0.197 4.724 4.527 -0.000 0.000 0.292 177 F C 1.356 176.997 175.800 -0.264 0.000 1.109 177 F CA 0.542 58.440 58.000 -0.170 0.000 1.450 177 F CB 0.012 38.922 39.000 -0.151 0.000 1.114 177 F HN 0.064 nan 8.300 nan 0.000 0.560 178 N N -0.729 117.798 118.700 -0.288 0.000 2.332 178 N HA 0.038 4.778 4.740 0.000 0.000 0.190 178 N C 1.542 176.749 175.510 -0.506 0.000 1.117 178 N CA -0.002 52.770 53.050 -0.463 0.000 0.883 178 N CB 0.133 38.056 38.487 -0.939 0.000 1.089 178 N HN -0.031 nan 8.380 nan 0.000 0.480 179 L N 1.330 122.308 121.223 -0.409 0.000 2.079 179 L HA -0.091 4.249 4.340 0.000 0.000 0.210 179 L C 2.007 178.472 176.870 -0.674 0.000 1.081 179 L CA 1.685 56.283 54.840 -0.403 0.000 0.752 179 L CB -0.872 41.066 42.059 -0.201 0.000 0.896 179 L HN 0.238 nan 8.230 nan 0.000 0.433 180 S N -2.262 112.858 115.700 -0.965 0.000 2.481 180 S HA 0.034 4.504 4.470 0.000 0.000 0.231 180 S C 1.151 175.460 174.600 -0.486 0.000 0.996 180 S CA 0.440 57.926 58.200 -1.190 0.000 0.942 180 S CB -0.491 62.111 63.200 -0.997 0.000 0.768 180 S HN 0.429 nan 8.310 nan 0.000 0.520 184 L N 0.691 121.916 121.223 0.004 0.000 2.552 184 L HA 0.333 4.673 4.340 0.000 0.000 0.227 184 L C 1.779 178.670 176.870 0.035 0.000 1.146 184 L CA 0.967 55.818 54.840 0.017 0.000 0.858 184 L CB -0.469 41.597 42.059 0.011 0.000 0.969 184 L HN 0.595 nan 8.230 nan 0.000 0.451 185 G N 0.686 109.517 108.800 0.050 0.000 2.632 185 G HA2 -0.315 3.645 3.960 0.000 0.000 0.224 185 G HA3 -0.315 3.645 3.960 0.000 0.000 0.224 185 G C -0.270 174.669 174.900 0.066 0.000 1.341 185 G CA -0.411 44.722 45.100 0.055 0.000 0.880 185 G HN 0.185 nan 8.290 nan 0.000 0.566 186 K N -0.282 120.147 120.400 0.049 0.000 2.451 186 K HA 0.423 4.743 4.320 0.000 0.000 0.280 186 K C 0.489 177.110 176.600 0.036 0.000 1.020 186 K CA 0.058 56.369 56.287 0.040 0.000 1.008 186 K CB -0.028 32.488 32.500 0.026 0.000 0.917 186 K HN 0.467 nan 8.250 nan 0.000 0.478 187 L N 2.316 123.562 121.223 0.037 0.000 2.344 187 L HA 0.359 4.699 4.340 0.000 0.000 0.272 187 L C 0.103 176.980 176.870 0.012 0.000 1.035 187 L CA -0.614 54.243 54.840 0.027 0.000 0.807 187 L CB 1.816 43.899 42.059 0.040 0.000 1.237 187 L HN 0.574 nan 8.230 nan 0.000 0.442 188 S N 0.120 115.818 115.700 -0.004 0.000 2.501 188 S HA 0.295 4.765 4.470 0.000 0.000 0.301 188 S C 0.169 174.740 174.600 -0.049 0.000 1.096 188 S CA -0.650 57.548 58.200 -0.003 0.000 1.063 188 S CB 1.506 64.710 63.200 0.005 0.000 1.042 188 S HN 0.583 nan 8.310 nan 0.000 0.494 189 Q N 2.217 122.014 119.800 -0.006 0.000 2.320 189 Q HA 0.105 4.445 4.340 0.000 0.000 0.201 189 Q C 0.468 176.478 176.000 0.015 0.000 0.910 189 Q CA 0.192 55.947 55.803 -0.080 0.000 0.946 189 Q CB -0.109 28.614 28.738 -0.026 0.000 1.062 189 Q HN 0.679 nan 8.270 nan 0.000 0.503 190 D N 1.279 121.721 120.400 0.070 0.000 2.104 190 D HA -0.163 4.477 4.640 0.000 0.000 0.194 190 D C 1.041 177.392 176.300 0.086 0.000 0.994 190 D CA 1.187 55.263 54.000 0.126 0.000 0.830 190 D CB 0.181 41.020 40.800 0.065 0.000 0.959 190 D HN 0.218 nan 8.370 nan 0.000 0.452 191 D N -0.503 119.888 120.400 -0.014 0.000 2.117 191 D HA -0.116 4.524 4.640 0.000 0.000 0.197 191 D C 1.958 178.234 176.300 -0.041 0.000 0.987 191 D CA 0.955 54.947 54.000 -0.015 0.000 0.829 191 D CB -0.467 40.334 40.800 0.002 0.000 0.961 191 D HN 0.505 nan 8.370 nan 0.000 0.460 192 H N -1.511 117.414 119.070 -0.242 0.000 2.321 192 H HA -0.102 4.454 4.556 0.000 0.000 0.300 192 H C 2.009 177.116 175.328 -0.368 0.000 1.087 192 H CA 0.915 56.635 56.048 -0.546 0.000 1.319 192 H CB -0.143 28.935 29.762 -1.141 0.000 1.379 192 H HN 0.233 nan 8.280 nan 0.000 0.501 193 W N 1.424 122.686 121.300 -0.064 0.000 2.342 193 W HA -0.201 4.459 4.660 0.000 0.000 0.297 193 W C 2.825 179.363 176.519 0.031 0.000 1.213 193 W CA 1.170 58.501 57.345 -0.023 0.000 1.251 193 W CB -0.071 29.369 29.460 -0.035 0.000 1.136 193 W HN 0.300 nan 8.180 nan 0.000 0.526 194 Q N 0.647 120.601 119.800 0.255 0.000 2.050 194 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 194 Q C 2.113 178.218 176.000 0.175 0.000 0.980 194 Q CA 1.668 57.580 55.803 0.181 0.000 0.840 194 Q CB -0.509 28.308 28.738 0.132 0.000 0.898 194 Q HN 0.356 nan 8.270 nan 0.000 0.424 195 L N 0.388 121.722 121.223 0.185 0.000 2.012 195 L HA -0.243 4.097 4.340 0.000 0.000 0.210 195 L C 2.551 179.536 176.870 0.191 0.000 1.073 195 L CA 0.922 55.880 54.840 0.195 0.000 0.748 195 L CB -0.491 41.720 42.059 0.254 0.000 0.891 195 L HN 0.341 nan 8.230 nan 0.000 0.431 196 L N -0.071 121.308 121.223 0.260 0.000 2.017 196 L HA -0.213 4.127 4.340 0.000 0.000 0.208 196 L C 2.727 179.704 176.870 0.179 0.000 1.073 196 L CA 1.671 56.643 54.840 0.221 0.000 0.745 196 L CB -0.631 41.594 42.059 0.276 0.000 0.894 196 L HN 0.128 nan 8.230 nan 0.000 0.432 197 R N -0.663 119.958 120.500 0.202 0.000 2.096 197 R HA -0.194 4.146 4.340 0.000 0.000 0.240 197 R C 2.283 178.647 176.300 0.106 0.000 1.139 197 R CA 2.204 58.393 56.100 0.148 0.000 0.952 197 R CB -0.438 29.946 30.300 0.139 0.000 0.854 197 R HN 0.456 nan 8.270 nan 0.000 0.436 198 L N 0.062 121.349 121.223 0.107 0.000 2.093 198 L HA -0.102 4.238 4.340 0.000 0.000 0.208 198 L C 2.762 179.675 176.870 0.071 0.000 1.085 198 L CA 1.188 56.079 54.840 0.085 0.000 0.755 198 L CB -0.568 41.546 42.059 0.092 0.000 0.904 198 L HN 0.324 nan 8.230 nan 0.000 0.435 199 A N 0.218 123.081 122.820 0.073 0.000 1.883 199 A HA -0.247 4.073 4.320 0.000 0.000 0.217 199 A C 2.171 179.782 177.584 0.045 0.000 1.186 199 A CA 1.855 53.920 52.037 0.047 0.000 0.624 199 A CB -0.539 18.475 19.000 0.023 0.000 0.822 199 A HN 0.442 nan 8.150 nan 0.000 0.444 200 E N -0.390 119.844 120.200 0.058 0.000 2.070 200 E HA -0.266 4.084 4.350 0.000 0.000 0.197 200 E C 2.115 178.742 176.600 0.044 0.000 1.004 200 E CA 1.659 58.091 56.400 0.053 0.000 0.805 200 E CB -0.222 29.519 29.700 0.068 0.000 0.744 200 E HN 0.747 nan 8.360 nan 0.000 0.451 201 Q N 0.226 120.054 119.800 0.047 0.000 2.488 201 Q HA -0.017 4.323 4.340 0.000 0.000 0.211 201 Q C -0.239 175.782 176.000 0.035 0.000 0.967 201 Q CA 0.223 56.050 55.803 0.039 0.000 0.926 201 Q CB 0.107 28.870 28.738 0.042 0.000 0.992 201 Q HN 0.123 nan 8.270 nan 0.000 0.506 202 K N -0.614 119.807 120.400 0.036 0.000 3.077 202 K HA -0.199 4.121 4.320 0.000 0.000 0.264 202 K C -0.661 175.959 176.600 0.033 0.000 1.008 202 K CA 0.358 56.664 56.287 0.032 0.000 0.740 202 K CB -1.717 30.799 32.500 0.026 0.000 1.273 202 K HN 0.266 nan 8.250 nan 0.000 0.477 203 A N 1.091 123.935 122.820 0.040 0.000 2.807 203 A HA 0.343 4.663 4.320 0.000 0.000 0.307 203 A C 1.386 178.996 177.584 0.044 0.000 1.532 203 A CA -0.492 51.570 52.037 0.041 0.000 1.215 203 A CB 0.226 19.254 19.000 0.047 0.000 1.127 203 A HN 0.146 nan 8.150 nan 0.000 0.543 204 V N 1.563 121.499 119.914 0.036 0.000 2.307 204 V HA -0.142 3.978 4.120 0.000 0.000 0.245 204 V C 2.368 178.485 176.094 0.038 0.000 1.045 204 V CA 2.061 64.382 62.300 0.035 0.000 1.024 204 V CB -0.463 31.375 31.823 0.025 0.000 0.651 204 V HN 0.752 nan 8.190 nan 0.000 0.449 205 E N -0.388 119.832 120.200 0.033 0.000 2.072 205 E HA -0.096 4.254 4.350 0.000 0.000 0.190 205 E C 0.219 176.847 176.600 0.047 0.000 0.982 205 E CA 1.192 57.611 56.400 0.032 0.000 0.803 205 E CB -1.682 28.032 29.700 0.024 0.000 0.755 205 E HN 0.496 nan 8.360 nan 0.000 0.453 206 P HA -0.137 nan 4.420 nan 0.000 0.216 206 P C 1.726 179.082 177.300 0.092 0.000 1.150 206 P CA 1.047 64.192 63.100 0.075 0.000 0.843 206 P CB -0.120 31.622 31.700 0.070 0.000 0.787 207 C N -1.079 118.270 119.300 0.083 0.000 2.453 207 C HA -0.079 4.381 4.460 0.000 0.000 0.277 207 C C 2.647 177.698 174.990 0.102 0.000 1.262 207 C CA 0.701 59.777 59.018 0.096 0.000 1.718 207 C CB -1.388 26.401 27.740 0.082 0.000 2.031 207 C HN 0.036 nan 8.230 nan 0.000 0.480 208 V N 0.854 120.814 119.914 0.076 0.000 2.287 208 V HA -0.251 3.869 4.120 0.000 0.000 0.248 208 V C 2.481 178.608 176.094 0.055 0.000 1.053 208 V CA 2.513 64.849 62.300 0.061 0.000 1.027 208 V CB -0.905 30.936 31.823 0.030 0.000 0.646 208 V HN 0.665 nan 8.190 nan 0.000 0.447 209 E N 0.202 120.432 120.200 0.051 0.000 2.058 209 E HA -0.252 4.098 4.350 0.000 0.000 0.194 209 E C 2.243 178.908 176.600 0.108 0.000 0.997 209 E CA 1.489 57.903 56.400 0.023 0.000 0.801 209 E CB -0.248 29.488 29.700 0.060 0.000 0.746 209 E HN 0.564 nan 8.360 nan 0.000 0.450 210 A N 1.012 123.954 122.820 0.203 0.000 1.902 210 A HA -0.174 4.146 4.320 0.000 0.000 0.217 210 A C 2.145 179.895 177.584 0.276 0.000 1.181 210 A CA 1.355 53.563 52.037 0.285 0.000 0.623 210 A CB -0.667 18.461 19.000 0.213 0.000 0.818 210 A HN 0.393 nan 8.150 nan 0.000 0.443 211 L N -0.147 121.203 121.223 0.213 0.000 2.083 211 L HA -0.189 4.151 4.340 0.000 0.000 0.209 211 L C 2.467 179.463 176.870 0.210 0.000 1.083 211 L CA 2.183 57.166 54.840 0.238 0.000 0.752 211 L CB -0.632 41.546 42.059 0.199 0.000 0.899 211 L HN 0.503 nan 8.230 nan 0.000 0.433 212 Q N -1.842 118.022 119.800 0.107 0.000 2.084 212 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 212 Q C 2.178 178.204 176.000 0.043 0.000 0.978 212 Q CA 1.936 57.753 55.803 0.024 0.000 0.844 212 Q CB -0.360 28.327 28.738 -0.085 0.000 0.898 212 Q HN 0.494 nan 8.270 nan 0.000 0.426 213 Y N -0.118 120.250 120.300 0.114 0.000 2.128 213 Y HA -0.290 4.260 4.550 0.000 0.000 0.284 213 Y C 2.414 178.400 175.900 0.142 0.000 1.154 213 Y CA 1.806 59.972 58.100 0.109 0.000 1.149 213 Y CB -0.822 37.701 38.460 0.106 0.000 0.976 213 Y HN 0.301 nan 8.280 nan 0.000 0.505 214 H N -0.286 118.937 119.070 0.255 0.000 2.290 214 H HA -0.157 4.399 4.556 -0.000 0.000 0.298 214 H C 2.082 177.507 175.328 0.160 0.000 1.087 214 H CA 2.149 58.315 56.048 0.196 0.000 1.291 214 H CB -0.538 29.366 29.762 0.237 0.000 1.369 214 H HN 0.262 nan 8.280 nan 0.000 0.492 215 L N -0.086 121.248 121.223 0.185 0.000 2.141 215 L HA -0.147 4.193 4.340 0.000 0.000 0.209 215 L C 2.110 179.040 176.870 0.100 0.000 1.094 215 L CA 0.893 55.822 54.840 0.148 0.000 0.763 215 L CB -0.300 41.865 42.059 0.176 0.000 0.908 215 L HN 0.384 nan 8.230 nan 0.000 0.437 216 N N -0.009 118.737 118.700 0.076 0.000 2.270 216 N HA -0.099 4.641 4.740 0.000 0.000 0.181 216 N C 1.887 177.382 175.510 -0.025 0.000 1.016 216 N CA 0.859 53.922 53.050 0.022 0.000 0.870 216 N CB -0.014 38.497 38.487 0.040 0.000 0.979 216 N HN 0.315 nan 8.380 nan 0.000 0.431 217 R N 0.191 120.692 120.500 0.002 0.000 2.115 217 R HA -0.008 4.332 4.340 0.000 0.000 0.230 217 R C 2.231 178.457 176.300 -0.124 0.000 1.111 217 R CA 1.062 57.140 56.100 -0.038 0.000 0.976 217 R CB -0.382 29.915 30.300 -0.004 0.000 0.870 217 R HN 0.182 nan 8.270 nan 0.000 0.445 218 G N 0.336 109.035 108.800 -0.169 0.000 2.433 218 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 218 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 218 G C 1.368 175.948 174.900 -0.534 0.000 1.186 218 G CA 0.697 45.654 45.100 -0.238 0.000 0.779 218 G HN 0.239 nan 8.290 nan 0.000 0.543 219 V N 0.398 119.853 119.914 -0.765 0.000 2.427 219 V HA -0.166 3.954 4.120 0.000 0.000 0.248 219 V C 2.744 178.601 176.094 -0.396 0.000 1.051 219 V CA 2.730 64.495 62.300 -0.891 0.000 1.048 219 V CB -0.081 31.328 31.823 -0.690 0.000 0.666 219 V HN 0.584 nan 8.190 nan 0.000 0.456 220 Q N -0.330 119.327 119.800 -0.238 0.000 2.096 220 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 220 Q C 2.207 178.146 176.000 -0.101 0.000 0.982 220 Q CA 2.256 57.983 55.803 -0.128 0.000 0.850 220 Q CB -0.382 28.311 28.738 -0.075 0.000 0.901 220 Q HN 0.724 nan 8.270 nan 0.000 0.422 221 A N -0.224 122.527 122.820 -0.116 0.000 1.877 221 A HA -0.140 4.180 4.320 0.000 0.000 0.216 221 A C 2.223 179.796 177.584 -0.019 0.000 1.186 221 A CA 1.584 53.587 52.037 -0.056 0.000 0.620 221 A CB -0.832 18.132 19.000 -0.060 0.000 0.822 221 A HN 0.310 nan 8.150 nan 0.000 0.443 222 V N -0.414 119.427 119.914 -0.121 0.000 2.295 222 V HA -0.243 3.877 4.120 0.000 0.000 0.246 222 V C 2.742 178.846 176.094 0.017 0.000 1.049 222 V CA 2.527 64.777 62.300 -0.084 0.000 1.024 222 V CB -1.320 30.276 31.823 -0.380 0.000 0.648 222 V HN 0.598 nan 8.190 nan 0.000 0.447 223 T N -0.664 113.847 114.554 -0.071 0.000 2.674 223 T HA -0.260 4.090 4.350 0.000 0.000 0.265 223 T C 1.976 176.686 174.700 0.016 0.000 1.039 223 T CA 1.830 63.909 62.100 -0.034 0.000 1.150 223 T CB -0.264 68.563 68.868 -0.068 0.000 0.864 223 T HN 0.545 nan 8.240 nan 0.000 0.427 224 Q N -0.569 119.247 119.800 0.026 0.000 2.061 224 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 224 Q C 2.109 178.169 176.000 0.099 0.000 0.984 224 Q CA 1.816 57.648 55.803 0.048 0.000 0.846 224 Q CB -0.343 28.421 28.738 0.045 0.000 0.902 224 Q HN 0.604 nan 8.270 nan 0.000 0.421 225 Y N 1.382 121.696 120.300 0.022 0.000 2.097 225 Y HA -0.235 4.315 4.550 -0.000 0.000 0.282 225 Y C 1.853 177.791 175.900 0.064 0.000 1.152 225 Y CA 1.458 59.592 58.100 0.056 0.000 1.136 225 Y CB -0.402 38.129 38.460 0.118 0.000 0.975 225 Y HN 0.018 nan 8.280 nan 0.000 0.498 226 L N 0.037 121.257 121.223 -0.006 0.000 2.079 226 L HA -0.261 4.079 4.340 0.000 0.000 0.210 226 L C 2.526 179.331 176.870 -0.109 0.000 1.081 226 L CA 1.829 56.612 54.840 -0.096 0.000 0.752 226 L CB -0.685 41.389 42.059 0.026 0.000 0.896 226 L HN 0.289 nan 8.230 nan 0.000 0.433 227 Q N -0.006 119.759 119.800 -0.059 0.000 2.083 227 Q HA -0.128 4.212 4.340 0.000 0.000 0.198 227 Q C 2.255 178.214 176.000 -0.068 0.000 0.969 227 Q CA 2.032 57.806 55.803 -0.049 0.000 0.838 227 Q CB -0.237 28.488 28.738 -0.021 0.000 0.900 227 Q HN 0.281 nan 8.270 nan 0.000 0.436 228 S N 0.453 116.107 115.700 -0.077 0.000 2.372 228 S HA -0.287 4.183 4.470 0.000 0.000 0.227 228 S C 1.805 176.320 174.600 -0.141 0.000 1.044 228 S CA 1.657 59.805 58.200 -0.086 0.000 1.050 228 S CB -0.396 62.771 63.200 -0.055 0.000 0.901 228 S HN 0.589 nan 8.310 nan 0.000 0.447 229 Q N 0.932 120.576 119.800 -0.260 0.000 2.084 229 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 229 Q C 2.175 178.091 176.000 -0.139 0.000 0.978 229 Q CA 1.634 57.281 55.803 -0.260 0.000 0.844 229 Q CB -0.133 28.357 28.738 -0.414 0.000 0.898 229 Q HN 0.519 nan 8.270 nan 0.000 0.426 230 K N -0.242 120.091 120.400 -0.112 0.000 2.063 230 K HA -0.156 4.164 4.320 0.000 0.000 0.208 230 K C 1.800 178.369 176.600 -0.051 0.000 1.048 230 K CA 1.404 57.651 56.287 -0.066 0.000 0.928 230 K CB -0.281 32.190 32.500 -0.049 0.000 0.713 230 K HN 0.234 nan 8.250 nan 0.000 0.442 231 A N 0.240 123.030 122.820 -0.051 0.000 2.121 231 A HA 0.108 4.428 4.320 0.000 0.000 0.218 231 A C 1.506 179.069 177.584 -0.035 0.000 1.154 231 A CA 1.143 53.158 52.037 -0.036 0.000 0.679 231 A CB -0.711 18.271 19.000 -0.030 0.000 0.795 231 A HN 0.680 nan 8.150 nan 0.000 0.458 232 G N -0.768 108.004 108.800 -0.047 0.000 2.160 232 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 232 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 232 G C -0.013 174.869 174.900 -0.031 0.000 1.022 232 G CA 0.306 45.383 45.100 -0.040 0.000 0.741 232 G HN 0.439 nan 8.290 nan 0.000 0.508 233 N N -0.146 118.533 118.700 -0.034 0.000 2.451 233 N HA 0.428 5.168 4.740 0.000 0.000 0.264 233 N C 0.318 175.823 175.510 -0.009 0.000 1.167 233 N CA 0.216 53.256 53.050 -0.017 0.000 0.898 233 N CB 1.005 39.485 38.487 -0.012 0.000 1.176 233 N HN 0.359 nan 8.380 nan 0.000 0.507 234 V N 0.000 119.906 119.914 -0.013 0.000 2.409 234 V HA 0.000 4.120 4.120 0.000 0.000 0.244 234 V CA 0.000 62.306 62.300 0.011 0.000 1.235 234 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 234 V HN 0.000 nan 8.190 nan 0.000 0.556