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 1jd2_1_D DATA FIRST_RESID 9 DATA SEQUENCE DRGVSTFSPE GRLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALREXERLM SRPFGVALLI AGHDADGYQL FHAEPSGTFY DATA SEQUENCE RYNAKAIGSG SEGAQAELLN ESXXXLTLKE AELLVLKILK QVMEXXEKLD DATA SEQUENCE NAQLSCITKQ DGFKIYDNEK TAELIXKELK EKEAAE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.277 176.300 -0.038 0.000 2.045 9 D CA 0.000 53.982 54.000 -0.031 0.000 0.868 9 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 10 R N 0.296 120.763 120.500 -0.056 0.000 2.574 10 R HA 0.623 4.963 4.340 -0.000 0.000 0.288 10 R C 0.216 176.472 176.300 -0.073 0.000 1.004 10 R CA -0.360 55.699 56.100 -0.068 0.000 0.895 10 R CB 1.608 31.840 30.300 -0.114 0.000 1.191 10 R HN 0.431 nan 8.270 nan 0.000 0.444 11 G N 0.885 109.655 108.800 -0.051 0.000 2.771 11 G HA2 0.049 4.008 3.960 -0.000 0.000 0.242 11 G HA3 0.049 4.008 3.960 -0.000 0.000 0.242 11 G C 1.006 175.869 174.900 -0.061 0.000 1.233 11 G CA 0.079 45.150 45.100 -0.047 0.000 0.858 11 G HN 0.487 nan 8.290 nan 0.000 0.591 12 V N -2.323 117.555 119.914 -0.061 0.000 2.725 12 V HA 0.090 4.210 4.120 -0.000 0.000 0.247 12 V C 1.762 177.800 176.094 -0.093 0.000 1.058 12 V CA 1.538 63.794 62.300 -0.073 0.000 1.080 12 V CB -0.041 31.741 31.823 -0.069 0.000 0.713 12 V HN 0.635 nan 8.190 nan 0.000 0.465 13 S N 0.596 116.232 115.700 -0.106 0.000 2.526 13 S HA 0.309 4.778 4.470 -0.000 0.000 0.247 13 S C 0.437 174.909 174.600 -0.212 0.000 1.076 13 S CA -0.235 57.862 58.200 -0.172 0.000 1.105 13 S CB -0.633 62.474 63.200 -0.154 0.000 0.793 13 S HN 0.561 nan 8.310 nan 0.000 0.458 14 T N 2.399 116.887 114.554 -0.109 0.000 2.909 14 T HA 0.497 4.847 4.350 -0.000 0.000 0.289 14 T C -0.488 174.201 174.700 -0.018 0.000 1.005 14 T CA -0.118 61.978 62.100 -0.007 0.000 1.084 14 T CB 0.333 69.278 68.868 0.128 0.000 0.975 14 T HN 0.232 nan 8.240 nan 0.000 0.509 15 F N 1.999 121.982 119.950 0.054 0.000 2.422 15 F HA 0.452 4.979 4.527 -0.000 0.000 0.333 15 F C 1.172 176.901 175.800 -0.119 0.000 1.095 15 F CA -1.048 56.908 58.000 -0.074 0.000 1.038 15 F CB 1.285 40.250 39.000 -0.058 0.000 1.156 15 F HN 0.619 nan 8.300 nan 0.000 0.483 16 S N 3.080 118.656 115.700 -0.207 0.000 2.645 16 S HA 0.369 4.838 4.470 -0.000 0.000 0.266 16 S C -2.068 172.493 174.600 -0.065 0.000 1.258 16 S CA -1.008 56.970 58.200 -0.370 0.000 0.990 16 S CB 1.304 64.014 63.200 -0.818 0.000 0.967 16 S HN 0.396 nan 8.310 nan 0.000 0.556 17 P HA 0.082 nan 4.420 nan 0.000 0.226 17 P C 0.595 177.867 177.300 -0.047 0.000 1.153 17 P CA 0.721 63.822 63.100 0.002 0.000 0.777 17 P CB 0.013 31.737 31.700 0.039 0.000 0.794 18 E N -1.100 119.059 120.200 -0.069 0.000 2.427 18 E HA 0.143 4.493 4.350 -0.000 0.000 0.196 18 E C 1.432 177.964 176.600 -0.114 0.000 1.028 18 E CA 0.817 57.172 56.400 -0.075 0.000 0.864 18 E CB -0.829 28.834 29.700 -0.062 0.000 0.813 18 E HN 0.147 nan 8.360 nan 0.000 0.514 19 G N 0.678 109.381 108.800 -0.161 0.000 2.130 19 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 19 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 19 G C 0.040 174.825 174.900 -0.191 0.000 0.999 19 G CA 0.011 44.940 45.100 -0.286 0.000 0.686 19 G HN 0.170 nan 8.290 nan 0.000 0.515 20 R N -1.091 119.386 120.500 -0.039 0.000 2.832 20 R HA 0.745 5.085 4.340 -0.000 0.000 0.271 20 R C 0.050 176.416 176.300 0.111 0.000 0.996 20 R CA -0.974 55.158 56.100 0.054 0.000 0.977 20 R CB 1.272 31.534 30.300 -0.064 0.000 1.168 20 R HN 0.137 nan 8.270 nan 0.000 0.482 21 L N 2.483 123.727 121.223 0.035 0.000 2.265 21 L HA 0.234 4.574 4.340 -0.000 0.000 0.288 21 L C 0.821 177.550 176.870 -0.235 0.000 1.058 21 L CA -0.186 54.542 54.840 -0.186 0.000 0.809 21 L CB 0.511 42.437 42.059 -0.221 0.000 1.179 21 L HN 0.629 nan 8.230 nan 0.000 0.429 22 F N 0.806 120.606 119.950 -0.249 0.000 2.005 22 F HA -0.303 4.224 4.527 -0.000 0.000 0.297 22 F C 2.384 177.813 175.800 -0.620 0.000 1.175 22 F CA 1.425 59.100 58.000 -0.542 0.000 1.192 22 F CB -0.214 38.401 39.000 -0.642 0.000 0.953 22 F HN 0.589 nan 8.300 nan 0.000 0.504 23 Q N 0.306 119.957 119.800 -0.249 0.000 2.268 23 Q HA -0.218 4.121 4.340 -0.000 0.000 0.213 23 Q C 2.375 178.356 176.000 -0.031 0.000 0.995 23 Q CA 1.781 57.505 55.803 -0.132 0.000 0.901 23 Q CB -1.239 27.449 28.738 -0.084 0.000 0.921 23 Q HN 0.371 nan 8.270 nan 0.000 0.421 24 V N 1.342 121.228 119.914 -0.047 0.000 2.229 24 V HA -0.218 3.902 4.120 -0.000 0.000 0.243 24 V C 2.341 178.474 176.094 0.065 0.000 1.042 24 V CA 1.786 64.091 62.300 0.008 0.000 1.000 24 V CB -0.519 31.301 31.823 -0.005 0.000 0.637 24 V HN 0.279 nan 8.190 nan 0.000 0.446 25 E N -0.242 119.992 120.200 0.057 0.000 2.065 25 E HA -0.246 4.104 4.350 -0.000 0.000 0.201 25 E C 2.216 178.975 176.600 0.264 0.000 1.016 25 E CA 1.825 58.307 56.400 0.137 0.000 0.818 25 E CB -0.612 29.164 29.700 0.127 0.000 0.749 25 E HN 0.644 nan 8.360 nan 0.000 0.453 26 Y N 1.313 121.668 120.300 0.092 0.000 2.151 26 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 26 Y C 2.882 178.819 175.900 0.062 0.000 1.166 26 Y CA 1.062 59.212 58.100 0.084 0.000 1.163 26 Y CB -1.431 37.084 38.460 0.092 0.000 0.974 26 Y HN 0.083 nan 8.280 nan 0.000 0.511 27 S N -0.010 115.826 115.700 0.227 0.000 2.359 27 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 27 S C 2.114 176.790 174.600 0.127 0.000 1.035 27 S CA 1.217 59.505 58.200 0.146 0.000 1.018 27 S CB -0.526 62.739 63.200 0.109 0.000 0.876 27 S HN 0.218 nan 8.310 nan 0.000 0.448 28 L N 2.109 123.409 121.223 0.127 0.000 2.089 28 L HA -0.070 4.270 4.340 -0.000 0.000 0.213 28 L C 2.776 179.704 176.870 0.097 0.000 1.079 28 L CA 1.778 56.685 54.840 0.112 0.000 0.758 28 L CB -1.369 40.756 42.059 0.110 0.000 0.891 28 L HN 0.393 nan 8.230 nan 0.000 0.433 29 E N -0.655 119.606 120.200 0.101 0.000 2.051 29 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 29 E C 2.284 178.916 176.600 0.054 0.000 0.991 29 E CA 1.338 57.778 56.400 0.067 0.000 0.799 29 E CB -0.363 29.366 29.700 0.049 0.000 0.748 29 E HN 0.446 nan 8.360 nan 0.000 0.449 30 A N 1.155 124.013 122.820 0.063 0.000 1.986 30 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 30 A C 2.314 179.929 177.584 0.051 0.000 1.171 30 A CA 1.190 53.258 52.037 0.052 0.000 0.640 30 A CB -0.704 18.333 19.000 0.063 0.000 0.811 30 A HN 0.197 nan 8.150 nan 0.000 0.451 31 I N -0.608 120.000 120.570 0.064 0.000 2.252 31 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 31 I C 2.228 178.372 176.117 0.044 0.000 1.102 31 I CA 1.499 62.836 61.300 0.062 0.000 1.385 31 I CB -0.173 37.877 38.000 0.084 0.000 1.064 31 I HN 0.279 nan 8.210 nan 0.000 0.414 32 K N 0.539 120.963 120.400 0.040 0.000 2.362 32 K HA -0.152 4.168 4.320 -0.000 0.000 0.202 32 K C 1.709 178.318 176.600 0.015 0.000 1.045 32 K CA 1.083 57.384 56.287 0.024 0.000 0.936 32 K CB -0.170 32.343 32.500 0.022 0.000 0.747 32 K HN 0.409 nan 8.250 nan 0.000 0.467 33 L N -0.087 121.147 121.223 0.019 0.000 2.509 33 L HA 0.080 4.420 4.340 -0.000 0.000 0.222 33 L C 1.374 178.252 176.870 0.013 0.000 1.123 33 L CA -0.280 54.568 54.840 0.013 0.000 0.856 33 L CB -0.449 41.619 42.059 0.014 0.000 0.985 33 L HN 0.073 nan 8.230 nan 0.000 0.456 34 G N -0.137 108.674 108.800 0.017 0.000 2.572 34 G HA2 0.259 4.219 3.960 -0.000 0.000 0.261 34 G HA3 0.259 4.219 3.960 -0.000 0.000 0.261 34 G C -0.053 174.852 174.900 0.008 0.000 1.197 34 G CA -0.345 44.764 45.100 0.016 0.000 0.870 34 G HN 0.087 nan 8.290 nan 0.000 0.548 35 S N -0.267 115.437 115.700 0.007 0.000 2.558 35 S HA 0.179 4.649 4.470 -0.000 0.000 0.288 35 S C 0.854 175.451 174.600 -0.004 0.000 1.318 35 S CA -0.135 58.065 58.200 0.000 0.000 1.056 35 S CB 0.587 63.788 63.200 0.002 0.000 0.853 35 S HN 0.670 nan 8.310 nan 0.000 0.505 36 T N 2.615 117.161 114.554 -0.012 0.000 2.898 36 T HA 0.514 4.864 4.350 -0.000 0.000 0.301 36 T C 0.167 174.853 174.700 -0.023 0.000 1.049 36 T CA -0.310 61.776 62.100 -0.023 0.000 1.095 36 T CB 0.683 69.534 68.868 -0.030 0.000 0.976 36 T HN 0.791 nan 8.240 nan 0.000 0.539 37 A N 2.390 125.190 122.820 -0.033 0.000 2.486 37 A HA 0.801 5.121 4.320 -0.000 0.000 0.300 37 A C -1.039 176.514 177.584 -0.052 0.000 1.048 37 A CA -0.793 51.226 52.037 -0.030 0.000 0.696 37 A CB 1.131 20.124 19.000 -0.012 0.000 1.278 37 A HN 0.790 nan 8.150 nan 0.000 0.405 38 I N 0.926 121.467 120.570 -0.049 0.000 2.686 38 I HA 0.715 4.885 4.170 -0.000 0.000 0.295 38 I C 0.247 176.334 176.117 -0.050 0.000 1.114 38 I CA -0.687 60.574 61.300 -0.065 0.000 1.038 38 I CB 2.829 40.789 38.000 -0.066 0.000 1.238 38 I HN 0.839 nan 8.210 nan 0.000 0.420 39 G N 5.754 114.522 108.800 -0.053 0.000 2.753 39 G HA2 0.797 4.757 3.960 -0.000 0.000 0.297 39 G HA3 0.797 4.757 3.960 -0.000 0.000 0.297 39 G C -1.416 173.467 174.900 -0.029 0.000 1.430 39 G CA -0.408 44.676 45.100 -0.025 0.000 1.040 39 G HN 0.464 nan 8.290 nan 0.000 0.530 40 I N 0.837 121.395 120.570 -0.021 0.000 2.582 40 I HA 0.653 4.823 4.170 -0.000 0.000 0.292 40 I C 0.169 176.282 176.117 -0.007 0.000 1.066 40 I CA -1.177 60.111 61.300 -0.020 0.000 1.053 40 I CB 2.561 40.540 38.000 -0.035 0.000 1.241 40 I HN 0.597 nan 8.210 nan 0.000 0.421 41 A N 3.931 126.755 122.820 0.006 0.000 2.258 41 A HA 0.731 5.051 4.320 -0.000 0.000 0.316 41 A C 0.119 177.695 177.584 -0.014 0.000 1.279 41 A CA -0.345 51.701 52.037 0.015 0.000 0.876 41 A CB 0.590 19.623 19.000 0.055 0.000 1.170 41 A HN 0.832 nan 8.150 nan 0.000 0.520 42 T N -0.230 114.277 114.554 -0.079 0.000 2.780 42 T HA 0.498 4.848 4.350 -0.000 0.000 0.263 42 T C 0.432 175.059 174.700 -0.121 0.000 0.993 42 T CA -0.294 61.746 62.100 -0.100 0.000 1.010 42 T CB 0.733 69.519 68.868 -0.137 0.000 1.642 42 T HN 0.387 nan 8.240 nan 0.000 0.587 43 K N -0.053 120.273 120.400 -0.123 0.000 2.537 43 K HA 0.332 4.652 4.320 -0.000 0.000 0.206 43 K C 0.419 176.934 176.600 -0.141 0.000 1.041 43 K CA 0.011 56.275 56.287 -0.039 0.000 1.090 43 K CB 0.543 33.067 32.500 0.040 0.000 0.833 43 K HN 0.585 nan 8.250 nan 0.000 0.493 44 E N -0.101 119.869 120.200 -0.384 0.000 2.712 44 E HA 0.139 4.489 4.350 -0.000 0.000 0.221 44 E C 0.079 176.341 176.600 -0.563 0.000 0.943 44 E CA -0.331 55.866 56.400 -0.338 0.000 1.259 44 E CB 1.646 31.254 29.700 -0.153 0.000 1.167 44 E HN 0.315 nan 8.360 nan 0.000 0.569 45 G N 0.138 108.347 108.800 -0.984 0.000 2.359 45 G HA2 0.192 4.152 3.960 -0.000 0.000 0.293 45 G HA3 0.192 4.152 3.960 -0.000 0.000 0.293 45 G C -1.751 172.926 174.900 -0.372 0.000 1.300 45 G CA -0.712 43.963 45.100 -0.708 0.000 0.888 45 G HN -0.028 nan 8.290 nan 0.000 0.541 46 V N -0.409 119.446 119.914 -0.099 0.000 2.760 46 V HA 0.728 4.848 4.120 -0.000 0.000 0.309 46 V C -0.141 175.956 176.094 0.005 0.000 1.077 46 V CA -0.680 61.620 62.300 -0.001 0.000 0.910 46 V CB 1.812 33.707 31.823 0.120 0.000 1.008 46 V HN 0.925 nan 8.190 nan 0.000 0.424 47 V N 5.161 125.062 119.914 -0.022 0.000 2.715 47 V HA 0.668 4.788 4.120 -0.000 0.000 0.310 47 V C -0.921 175.144 176.094 -0.048 0.000 1.054 47 V CA -0.758 61.503 62.300 -0.065 0.000 0.928 47 V CB 1.908 33.675 31.823 -0.093 0.000 1.007 47 V HN 0.572 nan 8.190 nan 0.000 0.437 48 L N 2.597 123.770 121.223 -0.084 0.000 2.436 48 L HA 0.919 5.258 4.340 -0.000 0.000 0.268 48 L C 0.206 177.017 176.870 -0.098 0.000 0.974 48 L CA 0.163 54.976 54.840 -0.045 0.000 0.826 48 L CB 1.935 44.016 42.059 0.037 0.000 1.291 48 L HN 0.876 nan 8.230 nan 0.000 0.406 49 G N 1.645 110.403 108.800 -0.071 0.000 2.659 49 G HA2 0.761 4.721 3.960 -0.000 0.000 0.296 49 G HA3 0.761 4.721 3.960 -0.000 0.000 0.296 49 G C -1.650 173.223 174.900 -0.045 0.000 1.369 49 G CA -0.531 44.522 45.100 -0.078 0.000 0.937 49 G HN 0.705 nan 8.290 nan 0.000 0.485 50 V N -1.819 118.073 119.914 -0.037 0.000 3.087 50 V HA 0.759 4.879 4.120 -0.000 0.000 0.306 50 V C -0.624 175.459 176.094 -0.019 0.000 1.187 50 V CA -1.193 61.094 62.300 -0.022 0.000 0.999 50 V CB 1.858 33.676 31.823 -0.008 0.000 1.049 50 V HN 0.910 nan 8.190 nan 0.000 0.431 51 E N 1.415 121.607 120.200 -0.014 0.000 2.227 51 E HA 0.367 4.717 4.350 -0.000 0.000 0.282 51 E C 0.102 176.699 176.600 -0.005 0.000 1.015 51 E CA -0.627 55.766 56.400 -0.011 0.000 0.823 51 E CB 1.843 31.536 29.700 -0.011 0.000 1.081 51 E HN 0.702 nan 8.360 nan 0.000 0.396 52 K N 2.491 122.889 120.400 -0.003 0.000 2.031 52 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 52 K C 0.295 176.896 176.600 0.002 0.000 1.049 52 K CA 0.741 57.029 56.287 0.002 0.000 0.939 52 K CB -0.084 32.418 32.500 0.003 0.000 0.717 52 K HN 0.640 nan 8.250 nan 0.000 0.438 53 R N -0.171 120.330 120.500 0.001 0.000 3.152 53 R HA -0.184 4.155 4.340 -0.000 0.000 0.252 53 R C -1.267 175.035 176.300 0.003 0.000 0.930 53 R CA 0.195 56.295 56.100 0.001 0.000 0.642 53 R CB -1.764 28.536 30.300 0.001 0.000 1.205 53 R HN 0.276 nan 8.270 nan 0.000 0.452 54 A N 1.559 124.381 122.820 0.003 0.000 2.488 54 A HA 0.176 4.496 4.320 -0.000 0.000 0.249 54 A C 1.561 179.147 177.584 0.004 0.000 1.083 54 A CA 0.457 52.497 52.037 0.004 0.000 0.768 54 A CB 0.466 19.468 19.000 0.004 0.000 1.017 54 A HN 0.665 nan 8.150 nan 0.000 0.496 55 T N -0.533 114.023 114.554 0.004 0.000 3.160 55 T HA 0.306 4.656 4.350 -0.000 0.000 0.257 55 T C 0.557 175.259 174.700 0.003 0.000 1.147 55 T CA 0.666 62.768 62.100 0.004 0.000 1.064 55 T CB -0.579 68.291 68.868 0.005 0.000 0.949 55 T HN 1.551 nan 8.240 nan 0.000 0.526 56 S N 0.728 116.430 115.700 0.003 0.000 2.627 56 S HA 0.450 4.920 4.470 -0.000 0.000 0.268 56 S C -2.816 171.785 174.600 0.003 0.000 1.130 56 S CA -0.821 57.381 58.200 0.003 0.000 0.819 56 S CB 1.348 64.550 63.200 0.003 0.000 1.100 56 S HN -0.000 nan 8.310 nan 0.000 0.465 57 P HA 0.329 nan 4.420 nan 0.000 0.262 57 P C 0.920 178.222 177.300 0.003 0.000 1.304 57 P CA -0.009 63.093 63.100 0.003 0.000 0.859 57 P CB 0.082 31.783 31.700 0.002 0.000 1.310 58 L N -0.975 120.250 121.223 0.004 0.000 2.463 58 L HA 0.136 4.476 4.340 -0.000 0.000 0.219 58 L C 1.390 178.263 176.870 0.005 0.000 1.088 58 L CA -0.106 54.736 54.840 0.004 0.000 0.849 58 L CB -0.052 42.009 42.059 0.004 0.000 1.012 58 L HN 0.059 nan 8.230 nan 0.000 0.468 59 L N 1.803 123.029 121.223 0.005 0.000 2.499 59 L HA -0.024 4.316 4.340 -0.000 0.000 0.281 59 L C 0.090 176.964 176.870 0.007 0.000 1.234 59 L CA 0.873 55.716 54.840 0.006 0.000 0.839 59 L CB 0.473 42.536 42.059 0.006 0.000 1.104 59 L HN 0.247 nan 8.230 nan 0.000 0.500 60 E N 2.585 122.790 120.200 0.008 0.000 2.028 60 E HA 0.091 4.441 4.350 -0.000 0.000 0.266 60 E C 1.258 177.864 176.600 0.010 0.000 0.962 60 E CA 0.040 56.446 56.400 0.009 0.000 0.784 60 E CB 0.703 30.408 29.700 0.009 0.000 1.114 60 E HN 0.742 nan 8.360 nan 0.000 0.414 61 S N 3.188 118.893 115.700 0.009 0.000 2.393 61 S HA -0.330 4.140 4.470 -0.000 0.000 0.234 61 S C 1.474 176.082 174.600 0.013 0.000 1.064 61 S CA 2.157 60.363 58.200 0.010 0.000 1.088 61 S CB -0.469 62.736 63.200 0.009 0.000 0.939 61 S HN 0.650 nan 8.310 nan 0.000 0.448 62 D N 2.170 122.578 120.400 0.014 0.000 2.351 62 D HA -0.053 4.587 4.640 -0.000 0.000 0.216 62 D C 1.623 177.935 176.300 0.019 0.000 0.968 62 D CA 0.963 54.974 54.000 0.017 0.000 0.899 62 D CB -0.695 40.115 40.800 0.018 0.000 0.907 62 D HN 0.659 nan 8.370 nan 0.000 0.514 63 S N -0.316 115.393 115.700 0.016 0.000 2.660 63 S HA 0.166 4.636 4.470 -0.000 0.000 0.227 63 S C 0.436 175.046 174.600 0.017 0.000 0.948 63 S CA -0.793 57.417 58.200 0.017 0.000 0.948 63 S CB -0.802 62.406 63.200 0.014 0.000 0.779 63 S HN 0.236 nan 8.310 nan 0.000 0.487 64 I N 2.142 122.722 120.570 0.017 0.000 2.330 64 I HA 0.300 4.470 4.170 -0.000 0.000 0.286 64 I C -0.105 176.024 176.117 0.021 0.000 1.025 64 I CA -0.252 61.058 61.300 0.016 0.000 1.197 64 I CB 1.207 39.215 38.000 0.013 0.000 1.358 64 I HN 0.246 nan 8.210 nan 0.000 0.467 65 E N 6.878 127.090 120.200 0.021 0.000 1.986 65 E HA 0.176 4.526 4.350 -0.000 0.000 0.264 65 E C 0.129 176.743 176.600 0.023 0.000 1.023 65 E CA -0.101 56.315 56.400 0.026 0.000 0.834 65 E CB 0.757 30.471 29.700 0.024 0.000 1.111 65 E HN 0.480 nan 8.360 nan 0.000 0.417 66 K N 1.925 122.341 120.400 0.027 0.000 2.374 66 K HA 0.300 4.620 4.320 -0.000 0.000 0.202 66 K C 0.106 176.726 176.600 0.033 0.000 1.040 66 K CA 0.172 56.472 56.287 0.022 0.000 1.085 66 K CB 0.841 33.350 32.500 0.016 0.000 0.873 66 K HN 0.343 nan 8.250 nan 0.000 0.539 67 I N 1.666 122.270 120.570 0.058 0.000 2.533 67 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 67 I C -0.818 175.375 176.117 0.126 0.000 1.056 67 I CA -1.294 60.070 61.300 0.108 0.000 1.057 67 I CB 2.174 40.266 38.000 0.152 0.000 1.240 67 I HN -0.294 nan 8.210 nan 0.000 0.423 68 V N 1.426 121.379 119.914 0.064 0.000 2.971 68 V HA 0.543 4.663 4.120 -0.000 0.000 0.309 68 V C -0.597 175.305 176.094 -0.319 0.000 1.130 68 V CA -0.850 61.437 62.300 -0.022 0.000 0.964 68 V CB 1.890 33.680 31.823 -0.055 0.000 1.029 68 V HN 0.831 nan 8.190 nan 0.000 0.427 69 E N 1.495 121.512 120.200 -0.306 0.000 2.289 69 E HA 0.458 4.808 4.350 -0.000 0.000 0.278 69 E C -0.048 176.333 176.600 -0.365 0.000 1.032 69 E CA -0.336 55.695 56.400 -0.614 0.000 0.854 69 E CB 1.520 31.135 29.700 -0.143 0.000 1.046 69 E HN 0.771 nan 8.360 nan 0.000 0.409 70 I N 2.536 122.858 120.570 -0.414 0.000 3.526 70 I HA 0.161 4.331 4.170 -0.000 0.000 0.294 70 I C 0.211 176.227 176.117 -0.168 0.000 1.229 70 I CA 0.152 61.304 61.300 -0.246 0.000 1.408 70 I CB 0.512 38.360 38.000 -0.254 0.000 1.127 70 I HN 0.550 nan 8.210 nan 0.000 0.439 71 D N -1.481 118.820 120.400 -0.166 0.000 2.755 71 D HA 0.135 4.775 4.640 -0.000 0.000 0.277 71 D C 0.434 176.772 176.300 0.064 0.000 1.261 71 D CA -0.603 53.390 54.000 -0.011 0.000 0.759 71 D CB 1.007 41.851 40.800 0.073 0.000 1.279 71 D HN -0.259 nan 8.370 nan 0.000 0.420 72 R N -0.390 120.208 120.500 0.164 0.000 2.170 72 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 72 R C 1.170 177.633 176.300 0.271 0.000 1.145 72 R CA 1.725 57.947 56.100 0.205 0.000 0.984 72 R CB -0.235 30.166 30.300 0.168 0.000 0.869 72 R HN 0.497 nan 8.270 nan 0.000 0.455 73 H N -2.047 117.076 119.070 0.089 0.000 2.528 73 H HA 0.340 4.896 4.556 -0.000 0.000 0.282 73 H C -0.160 175.228 175.328 0.100 0.000 1.097 73 H CA -0.248 55.868 56.048 0.115 0.000 1.121 73 H CB 0.024 29.841 29.762 0.092 0.000 1.590 73 H HN 0.051 nan 8.280 nan 0.000 0.553 74 I N 0.507 120.946 120.570 -0.219 0.000 2.680 74 I HA 0.489 4.659 4.170 -0.000 0.000 0.291 74 I C -0.484 175.369 176.117 -0.439 0.000 1.244 74 I CA -0.858 60.261 61.300 -0.301 0.000 1.042 74 I CB 2.573 40.304 38.000 -0.449 0.000 1.277 74 I HN 0.292 nan 8.210 nan 0.000 0.423 75 G N 3.444 111.962 108.800 -0.471 0.000 2.642 75 G HA2 0.758 4.718 3.960 -0.000 0.000 0.293 75 G HA3 0.758 4.718 3.960 -0.000 0.000 0.293 75 G C -1.353 173.345 174.900 -0.337 0.000 1.341 75 G CA -0.633 43.818 45.100 -1.082 0.000 0.916 75 G HN 0.892 nan 8.290 nan 0.000 0.474 76 C N -1.007 118.143 119.300 -0.249 0.000 3.291 76 C HA 0.993 5.453 4.460 -0.000 0.000 0.316 76 C C -0.147 174.846 174.990 0.006 0.000 1.391 76 C CA -0.205 58.777 59.018 -0.061 0.000 1.394 76 C CB 1.136 28.824 27.740 -0.086 0.000 1.744 76 C HN 1.792 nan 8.230 nan 0.000 0.461 77 A N 2.290 125.128 122.820 0.031 0.000 2.435 77 A HA 0.908 5.227 4.320 -0.000 0.000 0.304 77 A C -0.595 177.005 177.584 0.027 0.000 1.064 77 A CA -0.571 51.489 52.037 0.037 0.000 0.727 77 A CB 1.346 20.374 19.000 0.047 0.000 1.284 77 A HN 1.575 nan 8.150 nan 0.000 0.415 78 M N 0.402 120.013 119.600 0.018 0.000 2.598 78 M HA 0.842 5.322 4.480 -0.000 0.000 0.317 78 M C -0.467 175.846 176.300 0.022 0.000 1.179 78 M CA -0.566 54.743 55.300 0.015 0.000 0.936 78 M CB 2.136 34.733 32.600 -0.006 0.000 1.713 78 M HN 0.609 nan 8.290 nan 0.000 0.460 79 S N 1.041 116.760 115.700 0.032 0.000 2.668 79 S HA 0.879 5.349 4.470 -0.000 0.000 0.277 79 S C -0.397 174.227 174.600 0.041 0.000 1.170 79 S CA 0.535 58.755 58.200 0.032 0.000 0.994 79 S CB 1.264 64.484 63.200 0.033 0.000 1.051 79 S HN 1.605 nan 8.310 nan 0.000 0.484 80 G N 3.341 112.161 108.800 0.034 0.000 2.250 80 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.189 80 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.189 80 G C -1.301 173.622 174.900 0.038 0.000 1.298 80 G CA -0.607 44.518 45.100 0.042 0.000 1.246 80 G HN 0.944 nan 8.290 nan 0.000 0.513 81 L N 2.788 124.041 121.223 0.049 0.000 2.448 81 L HA 0.211 4.550 4.340 -0.000 0.000 0.278 81 L C 2.363 179.257 176.870 0.041 0.000 1.201 81 L CA 0.457 55.326 54.840 0.048 0.000 1.036 81 L CB 0.196 42.293 42.059 0.064 0.000 1.325 81 L HN 0.874 nan 8.230 nan 0.000 0.441 82 T N -1.507 113.062 114.554 0.026 0.000 2.803 82 T HA -0.244 4.106 4.350 -0.000 0.000 0.269 82 T C 1.942 176.648 174.700 0.011 0.000 1.052 82 T CA 1.018 63.126 62.100 0.013 0.000 1.136 82 T CB -0.017 68.857 68.868 0.010 0.000 0.864 82 T HN 0.597 nan 8.240 nan 0.000 0.467 83 A N 2.460 125.294 122.820 0.023 0.000 1.948 83 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 83 A C 2.076 179.679 177.584 0.032 0.000 1.177 83 A CA 1.997 54.050 52.037 0.025 0.000 0.636 83 A CB -1.041 17.979 19.000 0.033 0.000 0.815 83 A HN 0.475 nan 8.150 nan 0.000 0.449 84 D N -0.015 120.419 120.400 0.057 0.000 2.190 84 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 84 D C 2.029 178.296 176.300 -0.054 0.000 0.992 84 D CA 1.491 55.554 54.000 0.106 0.000 0.854 84 D CB -0.289 40.635 40.800 0.207 0.000 0.936 84 D HN 0.488 nan 8.370 nan 0.000 0.462 85 A N 0.533 123.288 122.820 -0.108 0.000 2.066 85 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 85 A C 2.000 179.496 177.584 -0.148 0.000 1.157 85 A CA 0.612 52.528 52.037 -0.202 0.000 0.670 85 A CB -0.126 18.791 19.000 -0.139 0.000 0.804 85 A HN -0.005 nan 8.150 nan 0.000 0.453 86 R N 0.992 121.450 120.500 -0.069 0.000 2.112 86 R HA -0.186 4.154 4.340 -0.000 0.000 0.242 86 R C 2.565 178.838 176.300 -0.044 0.000 1.137 86 R CA 1.995 58.070 56.100 -0.041 0.000 0.944 86 R CB -1.552 28.743 30.300 -0.008 0.000 0.857 86 R HN 0.738 nan 8.270 nan 0.000 0.435 87 S N 0.540 116.222 115.700 -0.029 0.000 2.382 87 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 87 S C 2.187 176.760 174.600 -0.046 0.000 1.027 87 S CA 1.386 59.587 58.200 0.002 0.000 0.991 87 S CB -0.319 62.928 63.200 0.079 0.000 0.823 87 S HN 0.236 nan 8.310 nan 0.000 0.469 88 M N 0.490 119.979 119.600 -0.185 0.000 2.159 88 M HA -0.007 4.473 4.480 -0.000 0.000 0.263 88 M C 1.947 178.178 176.300 -0.115 0.000 1.063 88 M CA 1.162 56.320 55.300 -0.236 0.000 1.110 88 M CB -0.484 31.844 32.600 -0.454 0.000 1.374 88 M HN 0.293 nan 8.290 nan 0.000 0.411 89 I N 0.279 120.787 120.570 -0.103 0.000 2.202 89 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 89 I C 2.375 178.467 176.117 -0.042 0.000 1.091 89 I CA 1.548 62.802 61.300 -0.077 0.000 1.368 89 I CB -1.232 36.726 38.000 -0.071 0.000 1.058 89 I HN 0.264 nan 8.210 nan 0.000 0.410 90 E N 0.737 120.925 120.200 -0.020 0.000 2.033 90 E HA -0.318 4.032 4.350 -0.000 0.000 0.199 90 E C 2.335 178.944 176.600 0.015 0.000 1.011 90 E CA 2.081 58.481 56.400 -0.001 0.000 0.815 90 E CB -0.531 29.179 29.700 0.016 0.000 0.755 90 E HN 0.606 nan 8.360 nan 0.000 0.451 91 H N -0.857 118.177 119.070 -0.060 0.000 2.457 91 H HA 0.044 4.600 4.556 -0.000 0.000 0.294 91 H C 1.696 176.973 175.328 -0.084 0.000 1.064 91 H CA 1.488 57.500 56.048 -0.060 0.000 1.330 91 H CB -0.060 29.672 29.762 -0.050 0.000 1.395 91 H HN 0.239 nan 8.280 nan 0.000 0.541 92 A N 1.133 123.995 122.820 0.070 0.000 1.845 92 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 92 A C 2.415 179.946 177.584 -0.088 0.000 1.195 92 A CA 1.602 53.633 52.037 -0.010 0.000 0.616 92 A CB -0.491 18.471 19.000 -0.063 0.000 0.832 92 A HN 0.499 nan 8.150 nan 0.000 0.443 93 R N -0.978 119.473 120.500 -0.081 0.000 2.070 93 R HA -0.087 4.253 4.340 -0.000 0.000 0.233 93 R C 2.312 178.560 176.300 -0.088 0.000 1.137 93 R CA 1.866 57.919 56.100 -0.079 0.000 0.945 93 R CB -1.125 29.140 30.300 -0.059 0.000 0.845 93 R HN 0.483 nan 8.270 nan 0.000 0.430 94 T N 1.003 115.494 114.554 -0.105 0.000 2.737 94 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 94 T C 1.897 176.494 174.700 -0.172 0.000 1.040 94 T CA 1.585 63.611 62.100 -0.123 0.000 1.142 94 T CB -0.270 68.519 68.868 -0.132 0.000 0.861 94 T HN 0.449 nan 8.240 nan 0.000 0.456 95 A N 0.854 123.523 122.820 -0.252 0.000 1.969 95 A HA 0.294 4.614 4.320 -0.000 0.000 0.218 95 A C 2.541 180.051 177.584 -0.123 0.000 1.169 95 A CA 1.601 53.490 52.037 -0.247 0.000 0.635 95 A CB -0.812 17.998 19.000 -0.316 0.000 0.810 95 A HN 0.513 nan 8.150 nan 0.000 0.445 96 A N -0.486 122.279 122.820 -0.091 0.000 1.832 96 A HA 0.066 4.386 4.320 -0.000 0.000 0.214 96 A C 2.181 179.784 177.584 0.032 0.000 1.204 96 A CA 1.546 53.568 52.037 -0.025 0.000 0.606 96 A CB -1.130 17.858 19.000 -0.020 0.000 0.849 96 A HN 0.337 nan 8.150 nan 0.000 0.445 97 V N 0.030 119.949 119.914 0.008 0.000 2.252 97 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 97 V C 2.787 178.901 176.094 0.033 0.000 1.056 97 V CA 2.695 65.011 62.300 0.028 0.000 1.022 97 V CB -1.322 30.507 31.823 0.010 0.000 0.641 97 V HN 0.640 nan 8.190 nan 0.000 0.445 98 T N -1.374 113.167 114.554 -0.021 0.000 2.665 98 T HA -0.326 4.024 4.350 -0.000 0.000 0.268 98 T C 1.815 176.483 174.700 -0.054 0.000 1.035 98 T CA 2.327 64.380 62.100 -0.078 0.000 1.151 98 T CB -0.440 68.301 68.868 -0.211 0.000 0.862 98 T HN 0.775 nan 8.240 nan 0.000 0.438 99 H N 0.992 119.997 119.070 -0.108 0.000 2.421 99 H HA 0.019 4.575 4.556 -0.000 0.000 0.298 99 H C 2.337 177.722 175.328 0.095 0.000 1.087 99 H CA 1.657 57.685 56.048 -0.034 0.000 1.330 99 H CB -0.150 29.550 29.762 -0.103 0.000 1.388 99 H HN 0.335 nan 8.280 nan 0.000 0.526 100 N N -0.257 118.561 118.700 0.196 0.000 2.270 100 N HA -0.132 4.608 4.740 -0.000 0.000 0.181 100 N C 1.915 177.498 175.510 0.123 0.000 1.016 100 N CA 0.816 53.961 53.050 0.158 0.000 0.870 100 N CB 0.050 38.606 38.487 0.114 0.000 0.979 100 N HN 0.361 nan 8.380 nan 0.000 0.431 101 L N 0.826 122.130 121.223 0.136 0.000 1.993 101 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 101 L C 1.698 178.682 176.870 0.190 0.000 1.074 101 L CA 1.660 56.592 54.840 0.153 0.000 0.746 101 L CB -1.407 40.767 42.059 0.192 0.000 0.896 101 L HN 0.083 nan 8.230 nan 0.000 0.435 102 Y N -1.036 119.250 120.300 -0.023 0.000 2.384 102 Y HA -0.209 4.341 4.550 -0.000 0.000 0.289 102 Y C 1.384 177.086 175.900 -0.330 0.000 1.152 102 Y CA 1.169 59.175 58.100 -0.157 0.000 1.258 102 Y CB -0.626 37.768 38.460 -0.111 0.000 0.979 102 Y HN 0.361 nan 8.280 nan 0.000 0.549 103 Y N -1.991 118.266 120.300 -0.070 0.000 2.610 103 Y HA 0.227 4.777 4.550 -0.000 0.000 0.254 103 Y C 0.328 176.196 175.900 -0.054 0.000 1.110 103 Y CA -0.848 57.185 58.100 -0.112 0.000 1.238 103 Y CB 0.134 38.441 38.460 -0.254 0.000 1.322 103 Y HN -0.069 nan 8.280 nan 0.000 0.547 104 D N 2.270 122.734 120.400 0.106 0.000 2.697 104 D HA -0.202 4.438 4.640 -0.000 0.000 0.238 104 D C -0.194 176.151 176.300 0.075 0.000 1.152 104 D CA 1.689 55.732 54.000 0.072 0.000 0.666 104 D CB -0.568 40.256 40.800 0.041 0.000 1.037 104 D HN 0.731 nan 8.370 nan 0.000 0.423 105 E N -1.438 118.820 120.200 0.096 0.000 2.432 105 E HA 0.436 4.786 4.350 -0.000 0.000 0.279 105 E C -1.454 175.187 176.600 0.068 0.000 1.099 105 E CA -1.147 55.295 56.400 0.069 0.000 0.859 105 E CB 0.573 30.328 29.700 0.090 0.000 1.402 105 E HN -0.099 nan 8.360 nan 0.000 0.451 106 D N 1.067 121.428 120.400 -0.064 0.000 2.302 106 D HA 0.285 4.924 4.640 -0.000 0.000 0.248 106 D C -0.302 175.916 176.300 -0.136 0.000 1.094 106 D CA -0.280 53.575 54.000 -0.241 0.000 0.897 106 D CB 1.222 41.637 40.800 -0.641 0.000 1.200 106 D HN 0.432 nan 8.370 nan 0.000 0.429 107 I N 1.889 122.392 120.570 -0.113 0.000 2.529 107 I HA 0.010 4.180 4.170 -0.000 0.000 0.284 107 I C 0.538 176.576 176.117 -0.132 0.000 1.082 107 I CA -0.325 60.731 61.300 -0.408 0.000 1.406 107 I CB 0.248 37.959 38.000 -0.481 0.000 1.405 107 I HN 0.187 nan 8.210 nan 0.000 0.548 108 N N 4.170 122.729 118.700 -0.235 0.000 2.395 108 N HA -0.027 4.713 4.740 -0.000 0.000 0.246 108 N C 1.063 176.495 175.510 -0.130 0.000 1.246 108 N CA -0.360 52.616 53.050 -0.124 0.000 0.879 108 N CB 1.197 39.605 38.487 -0.131 0.000 1.098 108 N HN 0.485 nan 8.380 nan 0.000 0.444 109 V N 1.629 121.497 119.914 -0.077 0.000 2.358 109 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 109 V C 2.204 178.113 176.094 -0.309 0.000 1.047 109 V CA 1.567 63.793 62.300 -0.124 0.000 1.035 109 V CB -0.664 31.182 31.823 0.038 0.000 0.658 109 V HN 0.783 nan 8.190 nan 0.000 0.452 110 E N 0.847 120.889 120.200 -0.263 0.000 2.038 110 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 110 E C 2.328 178.663 176.600 -0.440 0.000 1.000 110 E CA 2.001 58.126 56.400 -0.458 0.000 0.803 110 E CB -0.140 29.512 29.700 -0.079 0.000 0.750 110 E HN 0.634 nan 8.360 nan 0.000 0.448 111 S N 2.000 117.534 115.700 -0.277 0.000 2.368 111 S HA -0.220 4.250 4.470 -0.000 0.000 0.226 111 S C 1.943 176.365 174.600 -0.296 0.000 1.044 111 S CA 1.378 59.423 58.200 -0.258 0.000 1.062 111 S CB -0.628 62.424 63.200 -0.247 0.000 0.931 111 S HN 0.389 nan 8.310 nan 0.000 0.440 112 L N 1.891 122.932 121.223 -0.302 0.000 2.013 112 L HA -0.173 4.166 4.340 -0.000 0.000 0.212 112 L C 2.098 178.773 176.870 -0.325 0.000 1.073 112 L CA 2.200 56.878 54.840 -0.271 0.000 0.753 112 L CB -1.978 39.927 42.059 -0.256 0.000 0.890 112 L HN 0.334 nan 8.230 nan 0.000 0.432 113 T N -0.053 114.210 114.554 -0.485 0.000 2.569 113 T HA -0.274 4.075 4.350 -0.000 0.000 0.263 113 T C 1.694 175.955 174.700 -0.731 0.000 1.074 113 T CA 1.803 63.505 62.100 -0.663 0.000 1.176 113 T CB -0.358 67.888 68.868 -1.037 0.000 0.863 113 T HN 0.306 nan 8.240 nan 0.000 0.410 114 Q N 1.220 120.501 119.800 -0.864 0.000 2.182 114 Q HA -0.182 4.158 4.340 -0.000 0.000 0.213 114 Q C 2.397 178.211 176.000 -0.309 0.000 1.000 114 Q CA 2.420 57.855 55.803 -0.614 0.000 0.889 114 Q CB -1.049 27.506 28.738 -0.305 0.000 0.932 114 Q HN 0.463 nan 8.270 nan 0.000 0.415 115 S N -1.607 113.959 115.700 -0.224 0.000 2.359 115 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 115 S C 1.844 176.407 174.600 -0.062 0.000 1.035 115 S CA 1.530 59.696 58.200 -0.058 0.000 1.018 115 S CB -0.459 62.753 63.200 0.020 0.000 0.876 115 S HN 0.324 nan 8.310 nan 0.000 0.448 116 V N 1.246 121.075 119.914 -0.141 0.000 2.287 116 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 116 V C 2.688 178.656 176.094 -0.210 0.000 1.053 116 V CA 1.964 64.135 62.300 -0.214 0.000 1.027 116 V CB -1.332 30.375 31.823 -0.192 0.000 0.646 116 V HN 0.671 nan 8.190 nan 0.000 0.447 117 C N 0.139 119.320 119.300 -0.198 0.000 2.411 117 C HA -0.164 4.296 4.460 -0.000 0.000 0.279 117 C C 2.523 177.481 174.990 -0.054 0.000 1.288 117 C CA 0.912 59.872 59.018 -0.096 0.000 1.764 117 C CB -1.217 26.483 27.740 -0.066 0.000 1.974 117 C HN 0.589 nan 8.230 nan 0.000 0.498 118 D N 0.545 120.897 120.400 -0.080 0.000 2.149 118 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 118 D C 2.005 178.270 176.300 -0.058 0.000 0.990 118 D CA 0.826 54.799 54.000 -0.046 0.000 0.839 118 D CB -0.436 40.343 40.800 -0.035 0.000 0.948 118 D HN 0.438 nan 8.370 nan 0.000 0.460 119 L N 0.072 121.221 121.223 -0.124 0.000 2.093 119 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 119 L C 2.145 179.023 176.870 0.014 0.000 1.085 119 L CA 0.960 55.734 54.840 -0.109 0.000 0.755 119 L CB -0.304 41.596 42.059 -0.265 0.000 0.904 119 L HN -0.015 nan 8.230 nan 0.000 0.435 120 A N 0.613 123.468 122.820 0.058 0.000 1.912 120 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 120 A C 1.860 179.440 177.584 -0.006 0.000 1.309 120 A CA 2.083 54.184 52.037 0.107 0.000 0.726 120 A CB -1.293 17.766 19.000 0.099 0.000 0.840 120 A HN 0.433 nan 8.150 nan 0.000 0.473 121 L N -0.033 121.182 121.223 -0.012 0.000 2.814 121 L HA -0.084 4.256 4.340 -0.000 0.000 0.248 121 L C 0.837 177.667 176.870 -0.066 0.000 1.169 121 L CA 0.048 54.861 54.840 -0.044 0.000 0.872 121 L CB -0.690 41.353 42.059 -0.026 0.000 1.029 121 L HN 0.304 nan 8.230 nan 0.000 0.452 122 R N 1.110 121.567 120.500 -0.071 0.000 2.490 122 R HA 0.189 4.529 4.340 -0.000 0.000 0.280 122 R C 0.456 176.692 176.300 -0.106 0.000 1.077 122 R CA -0.326 55.731 56.100 -0.072 0.000 1.065 122 R CB 0.773 31.042 30.300 -0.053 0.000 1.003 122 R HN 0.151 nan 8.270 nan 0.000 0.470 126 R N 3.960 124.447 120.500 -0.020 0.000 2.412 126 R HA 0.423 4.763 4.340 -0.000 0.000 0.304 126 R C -1.028 175.249 176.300 -0.040 0.000 1.066 126 R CA -0.976 55.106 56.100 -0.031 0.000 0.923 126 R CB 1.033 31.310 30.300 -0.039 0.000 1.156 126 R HN 0.247 nan 8.270 nan 0.000 0.513 127 L N 4.306 125.507 121.223 -0.037 0.000 2.313 127 L HA 0.549 4.889 4.340 -0.000 0.000 0.273 127 L C -1.126 175.711 176.870 -0.055 0.000 1.028 127 L CA -0.468 54.348 54.840 -0.040 0.000 0.871 127 L CB 1.126 43.171 42.059 -0.024 0.000 1.242 127 L HN 0.860 nan 8.230 nan 0.000 0.434 128 M N 3.041 122.593 119.600 -0.081 0.000 2.274 128 M HA 0.216 4.696 4.480 -0.000 0.000 0.272 128 M C 0.308 176.536 176.300 -0.119 0.000 1.053 128 M CA -0.041 55.189 55.300 -0.116 0.000 0.978 128 M CB 2.161 34.649 32.600 -0.187 0.000 1.836 128 M HN 0.566 nan 8.290 nan 0.000 0.484 129 S N 3.820 119.462 115.700 -0.097 0.000 2.547 129 S HA 0.089 4.559 4.470 -0.000 0.000 0.235 129 S C 0.364 174.908 174.600 -0.093 0.000 0.980 129 S CA 0.485 58.637 58.200 -0.081 0.000 0.941 129 S CB -0.292 62.875 63.200 -0.054 0.000 0.763 129 S HN 0.803 nan 8.310 nan 0.000 0.532 130 R N -1.473 118.946 120.500 -0.136 0.000 2.687 130 R HA 0.534 4.874 4.340 -0.000 0.000 0.265 130 R C -3.744 172.427 176.300 -0.216 0.000 1.048 130 R CA -1.731 54.291 56.100 -0.130 0.000 0.884 130 R CB -0.259 29.996 30.300 -0.076 0.000 1.258 130 R HN -0.048 nan 8.270 nan 0.000 0.469 131 P HA 0.083 nan 4.420 nan 0.000 0.272 131 P C -0.854 176.315 177.300 -0.218 0.000 1.254 131 P CA -0.151 62.815 63.100 -0.223 0.000 0.795 131 P CB 0.294 31.947 31.700 -0.080 0.000 1.022 132 F N -0.594 119.353 119.950 -0.005 0.000 2.443 132 F HA 0.328 4.855 4.527 -0.000 0.000 0.353 132 F C 1.686 177.495 175.800 0.015 0.000 1.101 132 F CA -0.035 57.965 58.000 -0.000 0.000 1.226 132 F CB 0.442 39.435 39.000 -0.011 0.000 1.140 132 F HN 0.245 nan 8.300 nan 0.000 0.557 133 G N 2.813 111.752 108.800 0.230 0.000 3.943 133 G HA2 0.427 4.387 3.960 -0.000 0.000 0.275 133 G HA3 0.427 4.387 3.960 -0.000 0.000 0.275 133 G C -1.048 173.926 174.900 0.124 0.000 1.234 133 G CA -0.125 45.061 45.100 0.143 0.000 1.522 133 G HN 0.536 nan 8.290 nan 0.000 0.636 134 V N -0.798 119.195 119.914 0.130 0.000 3.236 134 V HA 0.829 4.949 4.120 -0.000 0.000 0.287 134 V C -1.552 174.586 176.094 0.073 0.000 1.491 134 V CA -0.294 62.053 62.300 0.079 0.000 1.037 134 V CB 1.980 33.822 31.823 0.032 0.000 1.160 134 V HN 0.819 nan 8.190 nan 0.000 0.453 135 A N 5.067 127.933 122.820 0.076 0.000 2.413 135 A HA 0.984 5.304 4.320 -0.000 0.000 0.307 135 A C -1.575 176.063 177.584 0.090 0.000 1.087 135 A CA -0.712 51.382 52.037 0.095 0.000 0.750 135 A CB 1.788 20.913 19.000 0.208 0.000 1.296 135 A HN 1.004 nan 8.150 nan 0.000 0.423 136 L N 1.099 122.375 121.223 0.088 0.000 2.341 136 L HA 0.587 4.927 4.340 -0.000 0.000 0.267 136 L C -0.988 175.982 176.870 0.168 0.000 1.009 136 L CA -0.615 54.272 54.840 0.079 0.000 0.819 136 L CB 1.973 44.032 42.059 0.001 0.000 1.323 136 L HN 0.585 nan 8.230 nan 0.000 0.425 137 L N 3.197 124.504 121.223 0.140 0.000 2.322 137 L HA 0.590 4.929 4.340 -0.000 0.000 0.281 137 L C -0.744 176.204 176.870 0.130 0.000 1.014 137 L CA -0.350 54.596 54.840 0.175 0.000 0.815 137 L CB 2.010 44.138 42.059 0.116 0.000 1.247 137 L HN 0.437 nan 8.230 nan 0.000 0.421 138 I N 2.755 123.428 120.570 0.173 0.000 2.509 138 I HA 0.762 4.932 4.170 -0.000 0.000 0.293 138 I C -0.341 175.890 176.117 0.189 0.000 1.020 138 I CA -0.431 60.940 61.300 0.118 0.000 1.088 138 I CB 2.146 40.184 38.000 0.063 0.000 1.267 138 I HN 0.654 nan 8.210 nan 0.000 0.430 139 A N 3.865 126.769 122.820 0.140 0.000 2.549 139 A HA 0.980 5.300 4.320 -0.000 0.000 0.297 139 A C -0.566 177.113 177.584 0.158 0.000 1.061 139 A CA -0.208 51.942 52.037 0.189 0.000 0.690 139 A CB 1.931 21.043 19.000 0.186 0.000 1.287 139 A HN 0.920 nan 8.150 nan 0.000 0.402 140 G N 0.172 109.093 108.800 0.202 0.000 2.500 140 G HA2 0.567 4.527 3.960 -0.000 0.000 0.299 140 G HA3 0.567 4.527 3.960 -0.000 0.000 0.299 140 G C -1.591 173.473 174.900 0.274 0.000 1.242 140 G CA -0.077 45.133 45.100 0.183 0.000 0.859 140 G HN 1.318 nan 8.290 nan 0.000 0.481 141 H N 0.208 119.328 119.070 0.084 0.000 3.012 141 H HA 0.603 5.159 4.556 -0.000 0.000 0.367 141 H C -1.836 173.523 175.328 0.052 0.000 1.211 141 H CA 0.034 56.065 56.048 -0.028 0.000 1.139 141 H CB 2.721 32.325 29.762 -0.263 0.000 1.838 141 H HN 0.825 nan 8.280 nan 0.000 0.550 142 D N 1.048 120.998 120.400 -0.750 0.000 2.623 142 D HA 0.267 4.907 4.640 -0.000 0.000 0.241 142 D C -0.086 175.859 176.300 -0.591 0.000 1.241 142 D CA -0.259 53.446 54.000 -0.491 0.000 0.788 142 D CB 0.741 41.451 40.800 -0.151 0.000 1.413 142 D HN 0.501 nan 8.370 nan 0.000 0.429 143 A N 0.502 123.133 122.820 -0.315 0.000 2.283 143 A HA -0.092 4.228 4.320 -0.000 0.000 0.203 143 A C 0.766 178.272 177.584 -0.130 0.000 1.297 143 A CA 0.481 52.406 52.037 -0.187 0.000 0.828 143 A CB -1.019 17.927 19.000 -0.090 0.000 0.749 143 A HN 0.527 nan 8.150 nan 0.000 0.511 144 D N 0.850 121.219 120.400 -0.052 0.000 2.407 144 D HA -0.033 4.607 4.640 -0.000 0.000 0.238 144 D C 1.549 177.841 176.300 -0.012 0.000 1.150 144 D CA 1.258 55.254 54.000 -0.006 0.000 1.037 144 D CB -0.985 39.839 40.800 0.040 0.000 0.884 144 D HN 0.705 nan 8.370 nan 0.000 0.495 145 G N 0.379 109.116 108.800 -0.105 0.000 2.578 145 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.313 145 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.313 145 G C -0.165 174.743 174.900 0.014 0.000 1.324 145 G CA -0.122 44.918 45.100 -0.100 0.000 0.955 145 G HN 0.340 nan 8.290 nan 0.000 0.541 146 Y N 2.058 122.534 120.300 0.292 0.000 2.544 146 Y HA 0.443 4.993 4.550 -0.000 0.000 0.330 146 Y C 1.284 177.268 175.900 0.140 0.000 1.136 146 Y CA 0.887 59.132 58.100 0.241 0.000 1.417 146 Y CB 0.580 39.148 38.460 0.179 0.000 1.229 146 Y HN 0.533 nan 8.280 nan 0.000 0.532 147 Q N 2.321 122.303 119.800 0.302 0.000 2.456 147 Q HA 0.700 5.040 4.340 -0.000 0.000 0.283 147 Q C -1.893 174.220 176.000 0.189 0.000 1.084 147 Q CA -1.272 54.643 55.803 0.186 0.000 0.801 147 Q CB 2.988 31.871 28.738 0.241 0.000 1.434 147 Q HN 0.525 nan 8.270 nan 0.000 0.419 148 L N 1.331 122.574 121.223 0.033 0.000 2.436 148 L HA 0.669 5.009 4.340 -0.000 0.000 0.268 148 L C -2.064 174.789 176.870 -0.029 0.000 0.974 148 L CA -0.141 54.760 54.840 0.103 0.000 0.826 148 L CB 1.374 43.489 42.059 0.093 0.000 1.291 148 L HN 0.594 nan 8.230 nan 0.000 0.406 149 F N 3.033 123.113 119.950 0.217 0.000 2.588 149 F HA 0.488 5.015 4.527 -0.000 0.000 0.314 149 F C -0.399 175.609 175.800 0.347 0.000 1.069 149 F CA -0.585 57.590 58.000 0.292 0.000 0.931 149 F CB 1.849 40.998 39.000 0.249 0.000 1.260 149 F HN 0.507 nan 8.300 nan 0.000 0.465 150 H N 1.357 120.736 119.070 0.515 0.000 2.481 150 H HA 0.772 5.328 4.556 -0.000 0.000 0.333 150 H C -1.555 173.995 175.328 0.370 0.000 1.066 150 H CA -0.886 55.397 56.048 0.390 0.000 1.209 150 H CB 1.571 31.613 29.762 0.468 0.000 1.445 150 H HN 0.784 nan 8.280 nan 0.000 0.488 151 A N 5.621 128.445 122.820 0.007 0.000 2.277 151 A HA 0.294 4.614 4.320 -0.000 0.000 0.318 151 A C -0.447 177.021 177.584 -0.194 0.000 1.339 151 A CA -0.724 51.274 52.037 -0.065 0.000 0.875 151 A CB 0.575 19.568 19.000 -0.012 0.000 1.158 151 A HN 0.852 nan 8.150 nan 0.000 0.514 152 E N 2.907 122.986 120.200 -0.200 0.000 2.222 152 E HA 0.280 4.630 4.350 -0.000 0.000 0.272 152 E C -1.875 174.743 176.600 0.029 0.000 0.982 152 E CA -1.913 54.431 56.400 -0.093 0.000 0.842 152 E CB 1.470 31.128 29.700 -0.069 0.000 1.144 152 E HN 0.339 nan 8.360 nan 0.000 0.397 153 P HA -0.175 nan 4.420 nan 0.000 0.223 153 P C 0.993 178.337 177.300 0.074 0.000 1.144 153 P CA 1.076 64.242 63.100 0.110 0.000 0.783 153 P CB 0.170 31.941 31.700 0.118 0.000 0.771 154 S N -1.920 113.819 115.700 0.065 0.000 2.442 154 S HA -0.013 4.457 4.470 -0.000 0.000 0.236 154 S C 1.931 176.570 174.600 0.064 0.000 1.007 154 S CA 1.178 59.414 58.200 0.059 0.000 0.965 154 S CB -1.306 61.938 63.200 0.073 0.000 0.773 154 S HN 0.312 nan 8.310 nan 0.000 0.504 155 G N 0.815 109.664 108.800 0.081 0.000 2.254 155 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.225 155 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.225 155 G C 0.281 175.275 174.900 0.157 0.000 1.003 155 G CA 0.041 45.197 45.100 0.093 0.000 0.622 155 G HN 0.973 nan 8.290 nan 0.000 0.507 156 T N 0.122 114.764 114.554 0.147 0.000 2.868 156 T HA 0.632 4.982 4.350 -0.000 0.000 0.292 156 T C -0.164 174.703 174.700 0.278 0.000 1.028 156 T CA 0.375 62.573 62.100 0.165 0.000 1.059 156 T CB 1.642 70.587 68.868 0.128 0.000 0.991 156 T HN 1.495 nan 8.240 nan 0.000 0.531 157 F N -1.148 118.855 119.950 0.088 0.000 2.608 157 F HA 0.740 5.266 4.527 -0.000 0.000 0.309 157 F C -1.833 174.103 175.800 0.226 0.000 1.103 157 F CA -1.732 56.363 58.000 0.157 0.000 0.954 157 F CB 1.169 40.225 39.000 0.093 0.000 1.267 157 F HN 0.554 nan 8.300 nan 0.000 0.444 158 Y N 1.363 121.744 120.300 0.135 0.000 2.570 158 Y HA 0.592 5.142 4.550 -0.000 0.000 0.345 158 Y C -0.311 175.571 175.900 -0.030 0.000 1.014 158 Y CA -1.173 56.862 58.100 -0.108 0.000 1.063 158 Y CB 2.232 40.477 38.460 -0.358 0.000 1.272 158 Y HN 0.778 nan 8.280 nan 0.000 0.477 159 R N 1.922 122.344 120.500 -0.130 0.000 2.368 159 R HA 0.479 4.819 4.340 -0.000 0.000 0.302 159 R C -2.026 174.134 176.300 -0.232 0.000 1.002 159 R CA -0.272 55.571 56.100 -0.427 0.000 0.929 159 R CB 0.700 30.641 30.300 -0.598 0.000 1.073 159 R HN 0.756 nan 8.270 nan 0.000 0.464 160 Y N 1.741 121.984 120.300 -0.095 0.000 2.545 160 Y HA 0.227 4.777 4.550 -0.000 0.000 0.348 160 Y C 0.540 176.408 175.900 -0.053 0.000 1.002 160 Y CA -0.817 57.264 58.100 -0.033 0.000 1.039 160 Y CB 2.436 40.891 38.460 -0.008 0.000 1.271 160 Y HN 0.671 nan 8.280 nan 0.000 0.467 161 N N 0.942 119.734 118.700 0.153 0.000 2.412 161 N HA 0.366 5.106 4.740 -0.000 0.000 0.184 161 N C -0.859 174.678 175.510 0.046 0.000 1.101 161 N CA 0.556 53.647 53.050 0.069 0.000 0.881 161 N CB 0.558 39.073 38.487 0.048 0.000 0.969 161 N HN 0.563 nan 8.380 nan 0.000 0.459 162 A N -0.076 122.770 122.820 0.042 0.000 2.586 162 A HA 0.629 4.949 4.320 -0.000 0.000 0.296 162 A C -1.557 175.926 177.584 -0.169 0.000 1.040 162 A CA -0.746 51.267 52.037 -0.041 0.000 0.701 162 A CB 1.124 20.095 19.000 -0.049 0.000 1.277 162 A HN 0.024 nan 8.150 nan 0.000 0.413 163 K N 0.290 120.557 120.400 -0.222 0.000 2.587 163 K HA 0.805 5.125 4.320 -0.000 0.000 0.276 163 K C -1.304 175.120 176.600 -0.293 0.000 0.956 163 K CA 0.408 56.444 56.287 -0.419 0.000 0.857 163 K CB 2.017 34.081 32.500 -0.728 0.000 1.431 163 K HN 2.056 nan 8.250 nan 0.000 0.420 164 A N 3.443 126.070 122.820 -0.323 0.000 2.386 164 A HA 0.895 5.214 4.320 -0.000 0.000 0.311 164 A C -1.013 176.426 177.584 -0.242 0.000 1.068 164 A CA -0.762 51.144 52.037 -0.219 0.000 0.743 164 A CB 0.436 19.337 19.000 -0.164 0.000 1.258 164 A HN 0.816 nan 8.150 nan 0.000 0.429 165 I N -1.341 119.132 120.570 -0.162 0.000 2.827 165 I HA 0.916 5.086 4.170 -0.000 0.000 0.298 165 I C 0.058 176.143 176.117 -0.054 0.000 1.235 165 I CA -0.221 61.005 61.300 -0.123 0.000 1.021 165 I CB 2.109 40.042 38.000 -0.112 0.000 1.259 165 I HN 1.853 nan 8.210 nan 0.000 0.427 166 G N 3.161 111.944 108.800 -0.027 0.000 2.422 166 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.607 166 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.607 166 G C 0.300 175.191 174.900 -0.015 0.000 1.270 166 G CA 0.126 45.220 45.100 -0.010 0.000 0.992 166 G HN 1.591 nan 8.290 nan 0.000 0.499 167 S N -0.797 114.898 115.700 -0.009 0.000 2.401 167 S HA -0.088 4.382 4.470 -0.000 0.000 0.236 167 S C 2.409 176.998 174.600 -0.018 0.000 1.058 167 S CA 2.651 60.845 58.200 -0.010 0.000 1.151 167 S CB -1.032 62.163 63.200 -0.008 0.000 1.049 167 S HN 2.394 nan 8.310 nan 0.000 0.432 168 G N 1.157 109.942 108.800 -0.024 0.000 3.234 168 G HA2 0.290 4.250 3.960 -0.000 0.000 0.221 168 G HA3 0.290 4.250 3.960 -0.000 0.000 0.221 168 G C 1.228 176.103 174.900 -0.042 0.000 1.229 168 G CA 0.519 45.600 45.100 -0.030 0.000 0.909 168 G HN 0.742 nan 8.290 nan 0.000 0.510 169 S N 1.746 117.417 115.700 -0.048 0.000 2.363 169 S HA -0.224 4.246 4.470 -0.000 0.000 0.218 169 S C 2.184 176.744 174.600 -0.067 0.000 1.035 169 S CA 1.530 59.688 58.200 -0.070 0.000 1.043 169 S CB -0.497 62.655 63.200 -0.080 0.000 0.986 169 S HN 0.509 nan 8.310 nan 0.000 0.423 170 E N 3.102 123.272 120.200 -0.050 0.000 2.136 170 E HA -0.208 4.142 4.350 -0.000 0.000 0.208 170 E C 2.040 178.615 176.600 -0.042 0.000 1.035 170 E CA 2.077 58.451 56.400 -0.043 0.000 0.838 170 E CB -1.653 28.031 29.700 -0.027 0.000 0.748 170 E HN 0.584 nan 8.360 nan 0.000 0.459 171 G N 1.421 110.198 108.800 -0.038 0.000 2.505 171 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.214 171 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.214 171 G C 1.930 176.804 174.900 -0.044 0.000 1.237 171 G CA 2.107 47.186 45.100 -0.035 0.000 0.802 171 G HN 0.579 nan 8.290 nan 0.000 0.549 172 A N 0.232 123.021 122.820 -0.051 0.000 1.915 172 A HA -0.303 4.016 4.320 -0.000 0.000 0.220 172 A C 2.343 179.883 177.584 -0.073 0.000 1.198 172 A CA 2.811 54.812 52.037 -0.060 0.000 0.647 172 A CB -0.744 18.215 19.000 -0.068 0.000 0.825 172 A HN 0.454 nan 8.150 nan 0.000 0.456 173 Q N -0.427 119.320 119.800 -0.088 0.000 2.077 173 Q HA -0.122 4.218 4.340 -0.000 0.000 0.206 173 Q C 2.153 178.110 176.000 -0.071 0.000 0.989 173 Q CA 2.602 58.343 55.803 -0.103 0.000 0.853 173 Q CB -0.756 27.913 28.738 -0.114 0.000 0.907 173 Q HN 0.621 nan 8.270 nan 0.000 0.418 174 A N -0.050 122.738 122.820 -0.053 0.000 1.892 174 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 174 A C 2.077 179.640 177.584 -0.035 0.000 1.188 174 A CA 1.979 53.993 52.037 -0.038 0.000 0.631 174 A CB -0.846 18.136 19.000 -0.030 0.000 0.822 174 A HN 0.481 nan 8.150 nan 0.000 0.447 175 E N -0.141 120.036 120.200 -0.038 0.000 2.077 175 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 175 E C 1.933 178.511 176.600 -0.036 0.000 0.989 175 E CA 1.068 57.448 56.400 -0.034 0.000 0.800 175 E CB -0.340 29.340 29.700 -0.034 0.000 0.746 175 E HN 0.619 nan 8.360 nan 0.000 0.452 176 L N -0.060 121.134 121.223 -0.048 0.000 2.012 176 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 176 L C 2.367 179.215 176.870 -0.037 0.000 1.073 176 L CA 0.738 55.548 54.840 -0.049 0.000 0.748 176 L CB -0.522 41.493 42.059 -0.073 0.000 0.891 176 L HN 0.285 nan 8.230 nan 0.000 0.431 177 L N 0.271 121.472 121.223 -0.035 0.000 2.051 177 L HA -0.287 4.053 4.340 -0.000 0.000 0.214 177 L C 2.304 179.165 176.870 -0.015 0.000 1.076 177 L CA 2.009 56.837 54.840 -0.021 0.000 0.758 177 L CB -1.162 40.886 42.059 -0.019 0.000 0.890 177 L HN 0.466 nan 8.230 nan 0.000 0.433 178 N N -0.430 118.259 118.700 -0.018 0.000 2.300 178 N HA -0.056 4.683 4.740 -0.000 0.000 0.179 178 N C 0.431 175.932 175.510 -0.014 0.000 1.016 178 N CA 0.495 53.536 53.050 -0.014 0.000 0.876 178 N CB 0.114 38.592 38.487 -0.015 0.000 0.979 178 N HN 0.393 nan 8.380 nan 0.000 0.432 179 E N 1.722 121.911 120.200 -0.018 0.000 2.167 179 E HA 0.232 4.582 4.350 -0.000 0.000 0.284 179 E C 0.275 176.865 176.600 -0.016 0.000 1.016 179 E CA -0.129 56.261 56.400 -0.017 0.000 0.817 179 E CB 1.210 30.897 29.700 -0.021 0.000 1.080 179 E HN 0.013 nan 8.360 nan 0.000 0.397 185 T N -1.487 113.049 114.554 -0.030 0.000 2.940 185 T HA 0.497 4.847 4.350 -0.000 0.000 0.288 185 T C 0.651 175.327 174.700 -0.040 0.000 1.033 185 T CA -0.607 61.472 62.100 -0.035 0.000 1.033 185 T CB 1.523 70.377 68.868 -0.023 0.000 1.079 185 T HN 0.539 nan 8.240 nan 0.000 0.496 186 L N 1.919 123.114 121.223 -0.047 0.000 1.951 186 L HA -0.049 4.291 4.340 -0.000 0.000 0.222 186 L C 2.741 179.602 176.870 -0.015 0.000 1.078 186 L CA 1.989 56.805 54.840 -0.040 0.000 0.778 186 L CB -0.743 41.296 42.059 -0.033 0.000 0.893 186 L HN 0.843 nan 8.230 nan 0.000 0.436 187 K N -0.601 119.796 120.400 -0.005 0.000 2.127 187 K HA -0.260 4.060 4.320 -0.000 0.000 0.208 187 K C 1.954 178.552 176.600 -0.003 0.000 1.047 187 K CA 2.145 58.435 56.287 0.005 0.000 0.927 187 K CB -0.288 32.212 32.500 0.001 0.000 0.716 187 K HN 0.560 nan 8.250 nan 0.000 0.450 188 E N 0.301 120.493 120.200 -0.012 0.000 2.031 188 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 188 E C 2.138 178.726 176.600 -0.020 0.000 0.994 188 E CA 1.106 57.497 56.400 -0.015 0.000 0.800 188 E CB -0.157 29.533 29.700 -0.017 0.000 0.752 188 E HN 0.344 nan 8.360 nan 0.000 0.447 189 A N 1.752 124.557 122.820 -0.026 0.000 1.883 189 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 189 A C 1.963 179.526 177.584 -0.034 0.000 1.186 189 A CA 1.784 53.801 52.037 -0.034 0.000 0.624 189 A CB -0.611 18.363 19.000 -0.043 0.000 0.822 189 A HN 0.222 nan 8.150 nan 0.000 0.444 190 E N -0.537 119.647 120.200 -0.026 0.000 2.070 190 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 190 E C 1.886 178.472 176.600 -0.022 0.000 1.004 190 E CA 1.334 57.719 56.400 -0.026 0.000 0.805 190 E CB -0.413 29.300 29.700 0.021 0.000 0.744 190 E HN 0.418 nan 8.360 nan 0.000 0.451 191 L N 0.513 121.728 121.223 -0.013 0.000 1.955 191 L HA -0.221 4.119 4.340 -0.000 0.000 0.213 191 L C 2.423 179.280 176.870 -0.022 0.000 1.072 191 L CA 1.506 56.338 54.840 -0.013 0.000 0.755 191 L CB -1.099 40.954 42.059 -0.010 0.000 0.888 191 L HN 0.126 nan 8.230 nan 0.000 0.432 192 L N -1.278 119.930 121.223 -0.025 0.000 2.021 192 L HA -0.262 4.078 4.340 -0.000 0.000 0.215 192 L C 2.535 179.384 176.870 -0.036 0.000 1.074 192 L CA 1.398 56.220 54.840 -0.029 0.000 0.760 192 L CB -1.069 40.971 42.059 -0.031 0.000 0.889 192 L HN 0.055 nan 8.230 nan 0.000 0.433 193 V N -0.963 118.926 119.914 -0.042 0.000 2.282 193 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 193 V C 2.405 178.472 176.094 -0.044 0.000 1.057 193 V CA 1.703 63.973 62.300 -0.050 0.000 1.032 193 V CB -0.528 31.256 31.823 -0.064 0.000 0.645 193 V HN 0.302 nan 8.190 nan 0.000 0.447 194 L N -0.145 121.055 121.223 -0.038 0.000 2.056 194 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 194 L C 2.403 179.258 176.870 -0.025 0.000 1.078 194 L CA 2.004 56.826 54.840 -0.030 0.000 0.749 194 L CB -0.924 41.122 42.059 -0.021 0.000 0.901 194 L HN 0.323 nan 8.230 nan 0.000 0.433 195 K N -0.218 120.168 120.400 -0.024 0.000 1.991 195 K HA -0.199 4.121 4.320 -0.000 0.000 0.212 195 K C 2.118 178.703 176.600 -0.025 0.000 1.049 195 K CA 1.969 58.243 56.287 -0.022 0.000 0.932 195 K CB -0.277 32.211 32.500 -0.021 0.000 0.717 195 K HN 0.256 nan 8.250 nan 0.000 0.441 196 I N 1.458 122.010 120.570 -0.030 0.000 2.151 196 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 196 I C 2.406 178.503 176.117 -0.032 0.000 1.080 196 I CA 1.355 62.635 61.300 -0.034 0.000 1.339 196 I CB -0.457 37.517 38.000 -0.042 0.000 1.039 196 I HN 0.278 nan 8.210 nan 0.000 0.409 197 L N 0.635 121.838 121.223 -0.033 0.000 2.042 197 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 197 L C 2.676 179.532 176.870 -0.024 0.000 1.076 197 L CA 1.593 56.416 54.840 -0.030 0.000 0.749 197 L CB -0.643 41.398 42.059 -0.030 0.000 0.893 197 L HN 0.246 nan 8.230 nan 0.000 0.432 198 K N 0.004 120.392 120.400 -0.021 0.000 2.044 198 K HA -0.255 4.064 4.320 -0.000 0.000 0.210 198 K C 2.157 178.747 176.600 -0.017 0.000 1.049 198 K CA 1.706 57.983 56.287 -0.017 0.000 0.927 198 K CB -0.052 32.439 32.500 -0.015 0.000 0.713 198 K HN 0.365 nan 8.250 nan 0.000 0.443 199 Q N -0.149 119.639 119.800 -0.019 0.000 2.124 199 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 199 Q C 1.999 177.988 176.000 -0.019 0.000 0.977 199 Q CA 1.789 57.581 55.803 -0.019 0.000 0.850 199 Q CB 0.055 28.780 28.738 -0.021 0.000 0.901 199 Q HN 0.412 nan 8.270 nan 0.000 0.429 200 V N -3.282 116.619 119.914 -0.021 0.000 3.650 200 V HA 0.204 4.324 4.120 -0.000 0.000 0.271 200 V C 0.808 176.892 176.094 -0.018 0.000 1.281 200 V CA 0.047 62.334 62.300 -0.021 0.000 1.120 200 V CB -0.115 31.693 31.823 -0.026 0.000 0.856 200 V HN 0.113 nan 8.190 nan 0.000 0.443 201 M N 1.909 121.499 119.600 -0.016 0.000 2.185 201 M HA 0.358 4.838 4.480 -0.000 0.000 0.357 201 M C 0.459 176.753 176.300 -0.010 0.000 1.260 201 M CA 0.058 55.350 55.300 -0.013 0.000 1.124 201 M CB 0.873 33.465 32.600 -0.013 0.000 1.600 201 M HN 0.294 nan 8.290 nan 0.000 0.467 206 K N 2.252 122.649 120.400 -0.005 0.000 2.349 206 K HA 0.229 4.549 4.320 -0.000 0.000 0.289 206 K C 0.164 176.761 176.600 -0.005 0.000 1.064 206 K CA -0.273 56.011 56.287 -0.005 0.000 0.947 206 K CB 0.324 32.822 32.500 -0.004 0.000 1.007 206 K HN 0.582 nan 8.250 nan 0.000 0.478 207 L N 5.409 126.628 121.223 -0.007 0.000 2.578 207 L HA -0.099 4.241 4.340 -0.000 0.000 0.279 207 L C 0.725 177.592 176.870 -0.004 0.000 1.227 207 L CA 0.733 55.569 54.840 -0.007 0.000 0.900 207 L CB 0.347 42.401 42.059 -0.009 0.000 1.144 207 L HN 0.956 nan 8.230 nan 0.000 0.496 208 D N 2.416 122.815 120.400 -0.003 0.000 2.690 208 D HA -0.064 4.576 4.640 -0.000 0.000 0.235 208 D C 0.562 176.863 176.300 0.001 0.000 1.327 208 D CA 0.695 54.694 54.000 -0.000 0.000 1.264 208 D CB -0.223 40.578 40.800 0.000 0.000 1.574 208 D HN 0.720 nan 8.370 nan 0.000 0.421 209 N N 1.204 119.905 118.700 0.002 0.000 2.800 209 N HA -0.138 4.602 4.740 -0.000 0.000 0.250 209 N C -0.439 175.069 175.510 -0.003 0.000 1.078 209 N CA 1.368 54.418 53.050 0.000 0.000 0.804 209 N CB -2.100 36.387 38.487 -0.001 0.000 1.135 209 N HN 0.729 nan 8.380 nan 0.000 0.565 210 A N -1.201 121.617 122.820 -0.004 0.000 2.572 210 A HA 0.794 5.114 4.320 -0.000 0.000 0.295 210 A C -1.293 176.284 177.584 -0.011 0.000 1.072 210 A CA -0.351 51.680 52.037 -0.010 0.000 0.691 210 A CB 1.781 20.772 19.000 -0.015 0.000 1.291 210 A HN 0.421 nan 8.150 nan 0.000 0.404 211 Q N 0.928 120.714 119.800 -0.023 0.000 2.315 211 Q HA 0.721 5.060 4.340 -0.000 0.000 0.273 211 Q C -2.021 173.931 176.000 -0.079 0.000 1.053 211 Q CA -0.509 55.275 55.803 -0.031 0.000 0.817 211 Q CB 2.039 30.770 28.738 -0.012 0.000 1.326 211 Q HN 0.790 nan 8.270 nan 0.000 0.423 212 L N 1.321 122.457 121.223 -0.144 0.000 2.286 212 L HA 0.787 5.127 4.340 -0.000 0.000 0.265 212 L C -0.876 175.684 176.870 -0.517 0.000 1.012 212 L CA -0.552 54.098 54.840 -0.318 0.000 0.818 212 L CB 2.334 44.151 42.059 -0.403 0.000 1.337 212 L HN 0.955 nan 8.230 nan 0.000 0.438 213 S N -0.254 115.028 115.700 -0.697 0.000 2.597 213 S HA 0.607 5.077 4.470 -0.000 0.000 0.274 213 S C -1.098 173.199 174.600 -0.504 0.000 1.132 213 S CA -0.971 56.816 58.200 -0.688 0.000 0.835 213 S CB 1.202 64.178 63.200 -0.373 0.000 1.092 213 S HN 0.992 nan 8.310 nan 0.000 0.457 214 C N -0.032 119.071 119.300 -0.327 0.000 3.318 214 C HA 0.940 5.400 4.460 -0.000 0.000 0.322 214 C C -1.326 173.646 174.990 -0.030 0.000 1.398 214 C CA -0.785 58.177 59.018 -0.092 0.000 1.339 214 C CB 0.102 27.858 27.740 0.028 0.000 1.668 214 C HN 1.705 nan 8.230 nan 0.000 0.462 215 I N 0.855 121.494 120.570 0.115 0.000 2.533 215 I HA 0.838 5.008 4.170 -0.000 0.000 0.290 215 I C -0.294 175.963 176.117 0.233 0.000 1.056 215 I CA -0.239 61.190 61.300 0.216 0.000 1.057 215 I CB 2.305 40.521 38.000 0.361 0.000 1.240 215 I HN 1.086 nan 8.210 nan 0.000 0.423 216 T N 1.679 116.352 114.554 0.199 0.000 2.881 216 T HA 0.385 4.735 4.350 -0.000 0.000 0.290 216 T C 0.635 175.410 174.700 0.126 0.000 1.000 216 T CA -0.758 61.461 62.100 0.198 0.000 0.978 216 T CB 1.842 70.771 68.868 0.101 0.000 0.997 216 T HN 0.936 nan 8.240 nan 0.000 0.443 217 K N 1.524 121.935 120.400 0.019 0.000 2.071 217 K HA -0.333 3.987 4.320 -0.000 0.000 0.217 217 K C 2.044 178.649 176.600 0.008 0.000 1.054 217 K CA 2.294 58.496 56.287 -0.141 0.000 0.937 217 K CB -0.179 32.137 32.500 -0.305 0.000 0.719 217 K HN 0.812 nan 8.250 nan 0.000 0.454 218 Q N -0.127 119.690 119.800 0.028 0.000 1.993 218 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 218 Q C 0.582 176.608 176.000 0.043 0.000 0.984 218 Q CA 2.053 57.876 55.803 0.034 0.000 0.837 218 Q CB 0.187 28.941 28.738 0.028 0.000 0.902 218 Q HN 0.440 nan 8.270 nan 0.000 0.423 219 D N -0.973 119.458 120.400 0.051 0.000 2.440 219 D HA 0.192 4.832 4.640 -0.000 0.000 0.216 219 D C 0.588 176.937 176.300 0.082 0.000 1.150 219 D CA 0.616 54.647 54.000 0.052 0.000 0.832 219 D CB 0.948 41.763 40.800 0.025 0.000 0.992 219 D HN 0.427 nan 8.370 nan 0.000 0.502 220 G N 2.106 110.976 108.800 0.116 0.000 2.645 220 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.246 220 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.246 220 G C -0.400 174.623 174.900 0.206 0.000 1.322 220 G CA -0.595 44.612 45.100 0.179 0.000 0.898 220 G HN 0.302 nan 8.290 nan 0.000 0.573 221 F N 2.101 122.112 119.950 0.102 0.000 2.471 221 F HA 0.609 5.135 4.527 -0.000 0.000 0.365 221 F C 0.447 176.303 175.800 0.094 0.000 1.095 221 F CA -0.238 57.818 58.000 0.094 0.000 1.174 221 F CB 0.517 39.558 39.000 0.068 0.000 1.105 221 F HN 0.278 nan 8.300 nan 0.000 0.535 222 K N 7.993 128.139 120.400 -0.422 0.000 2.345 222 K HA 0.447 4.767 4.320 -0.000 0.000 0.255 222 K C -0.778 175.596 176.600 -0.378 0.000 0.934 222 K CA -0.608 55.518 56.287 -0.268 0.000 0.801 222 K CB 2.510 34.969 32.500 -0.069 0.000 1.137 222 K HN 0.665 nan 8.250 nan 0.000 0.424 223 I N 3.120 123.558 120.570 -0.219 0.000 2.353 223 I HA 0.228 4.398 4.170 -0.000 0.000 0.293 223 I C -0.054 176.162 176.117 0.166 0.000 0.992 223 I CA -0.848 60.399 61.300 -0.088 0.000 1.268 223 I CB 0.716 38.711 38.000 -0.008 0.000 1.387 223 I HN 0.407 nan 8.210 nan 0.000 0.478 224 Y N 4.934 125.162 120.300 -0.119 0.000 2.436 224 Y HA 0.018 4.568 4.550 -0.000 0.000 0.336 224 Y C 0.736 176.608 175.900 -0.046 0.000 1.049 224 Y CA -1.395 56.659 58.100 -0.077 0.000 1.294 224 Y CB 0.347 38.766 38.460 -0.069 0.000 1.179 224 Y HN 0.545 nan 8.280 nan 0.000 0.520 225 D N 2.705 123.150 120.400 0.074 0.000 2.443 225 D HA -0.081 4.559 4.640 -0.000 0.000 0.239 225 D C 0.216 176.544 176.300 0.047 0.000 1.136 225 D CA -0.011 54.013 54.000 0.039 0.000 0.879 225 D CB 0.779 41.579 40.800 0.001 0.000 1.195 225 D HN 0.685 nan 8.370 nan 0.000 0.443 226 N N 1.379 120.102 118.700 0.038 0.000 2.064 226 N HA -0.288 4.452 4.740 -0.000 0.000 0.200 226 N C 1.159 176.684 175.510 0.025 0.000 1.028 226 N CA 1.920 54.990 53.050 0.033 0.000 0.880 226 N CB -0.097 38.403 38.487 0.021 0.000 1.062 226 N HN 0.506 nan 8.380 nan 0.000 0.454 227 E N 0.918 121.125 120.200 0.012 0.000 2.108 227 E HA -0.238 4.112 4.350 -0.000 0.000 0.203 227 E C 1.773 178.373 176.600 0.000 0.000 1.022 227 E CA 1.230 57.631 56.400 0.002 0.000 0.823 227 E CB -0.140 29.555 29.700 -0.008 0.000 0.744 227 E HN 0.326 nan 8.360 nan 0.000 0.456 228 K N -0.205 120.191 120.400 -0.007 0.000 2.032 228 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 228 K C 2.043 178.663 176.600 0.033 0.000 1.048 228 K CA 1.821 58.095 56.287 -0.021 0.000 0.927 228 K CB -0.171 32.270 32.500 -0.099 0.000 0.712 228 K HN 0.140 nan 8.250 nan 0.000 0.441 229 T N 0.867 115.467 114.554 0.077 0.000 2.708 229 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 229 T C 1.887 176.613 174.700 0.043 0.000 1.037 229 T CA 1.354 63.506 62.100 0.087 0.000 1.146 229 T CB -0.418 68.496 68.868 0.077 0.000 0.865 229 T HN 0.416 nan 8.240 nan 0.000 0.435 230 A N 1.896 124.732 122.820 0.028 0.000 1.903 230 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 230 A C 2.165 179.756 177.584 0.012 0.000 1.191 230 A CA 2.137 54.183 52.037 0.015 0.000 0.638 230 A CB -0.795 18.211 19.000 0.010 0.000 0.823 230 A HN 0.642 nan 8.150 nan 0.000 0.451 231 E N -0.471 119.735 120.200 0.010 0.000 2.171 231 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 231 E C 1.901 178.507 176.600 0.009 0.000 0.997 231 E CA 1.287 57.690 56.400 0.005 0.000 0.810 231 E CB -0.314 29.383 29.700 -0.004 0.000 0.738 231 E HN 0.700 nan 8.360 nan 0.000 0.467 232 L N 0.575 121.811 121.223 0.021 0.000 2.095 232 L HA 0.015 4.355 4.340 -0.000 0.000 0.204 232 L C 1.654 178.531 176.870 0.013 0.000 1.080 232 L CA 0.096 54.949 54.840 0.022 0.000 0.759 232 L CB -0.183 41.902 42.059 0.043 0.000 0.914 232 L HN 0.058 nan 8.230 nan 0.000 0.439 236 E N 1.368 121.568 120.200 0.001 0.000 2.267 236 E HA -0.098 4.252 4.350 -0.000 0.000 0.197 236 E C 1.653 178.252 176.600 -0.002 0.000 0.998 236 E CA 0.934 57.334 56.400 -0.001 0.000 0.830 236 E CB 0.172 29.873 29.700 0.001 0.000 0.751 236 E HN 0.393 nan 8.360 nan 0.000 0.491 237 L N 0.167 121.389 121.223 -0.002 0.000 2.102 237 L HA -0.100 4.240 4.340 -0.000 0.000 0.202 237 L C 2.486 179.354 176.870 -0.005 0.000 1.076 237 L CA 1.120 55.958 54.840 -0.004 0.000 0.761 237 L CB -0.261 41.795 42.059 -0.005 0.000 0.921 237 L HN 0.060 nan 8.230 nan 0.000 0.444 238 K N 0.546 120.944 120.400 -0.004 0.000 2.107 238 K HA -0.272 4.048 4.320 -0.000 0.000 0.211 238 K C 1.768 178.365 176.600 -0.004 0.000 1.049 238 K CA 2.141 58.425 56.287 -0.004 0.000 0.927 238 K CB -0.012 32.486 32.500 -0.004 0.000 0.714 238 K HN 0.384 nan 8.250 nan 0.000 0.452 239 E N -0.078 120.119 120.200 -0.004 0.000 2.047 239 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 239 E C 2.011 178.608 176.600 -0.005 0.000 0.987 239 E CA 1.044 57.442 56.400 -0.004 0.000 0.799 239 E CB -0.017 29.680 29.700 -0.004 0.000 0.752 239 E HN 0.248 nan 8.360 nan 0.000 0.449 240 K N 0.711 121.108 120.400 -0.005 0.000 2.283 240 K HA -0.123 4.197 4.320 -0.000 0.000 0.202 240 K C 1.868 178.464 176.600 -0.006 0.000 1.048 240 K CA 0.850 57.133 56.287 -0.006 0.000 0.948 240 K CB 0.107 32.604 32.500 -0.006 0.000 0.742 240 K HN 0.198 nan 8.250 nan 0.000 0.458 241 E N 0.140 120.336 120.200 -0.006 0.000 2.122 241 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 241 E C 0.662 177.259 176.600 -0.006 0.000 0.977 241 E CA 0.189 56.585 56.400 -0.007 0.000 0.820 241 E CB 0.164 29.859 29.700 -0.008 0.000 0.770 241 E HN 0.118 nan 8.360 nan 0.000 0.462 242 A N 0.925 123.742 122.820 -0.006 0.000 3.046 242 A HA 0.362 4.682 4.320 -0.000 0.000 0.259 242 A C 0.707 178.288 177.584 -0.005 0.000 1.843 242 A CA 0.684 52.718 52.037 -0.005 0.000 1.451 242 A CB -0.602 18.396 19.000 -0.004 0.000 1.025 242 A HN 0.267 nan 8.150 nan 0.000 0.625 243 A N -0.232 122.585 122.820 -0.005 0.000 1.749 243 A HA 0.656 4.976 4.320 -0.000 0.000 0.187 243 A C 0.469 178.050 177.584 -0.005 0.000 1.742 243 A CA 0.257 52.291 52.037 -0.005 0.000 1.133 243 A CB 0.709 19.706 19.000 -0.005 0.000 0.996 243 A HN 0.404 nan 8.150 nan 0.000 0.585 244 E N 0.000 120.197 120.200 -0.005 0.000 2.725 244 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 244 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 244 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440