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 3h2s_1_B DATA FIRST_RESID 2 DATA SEQUENCE KIAVLGATGR AGSAIVAEAR RRGHEVLAVV RDPQKAADRL GATVATLVKE DATA SEQUENCE PLVLTEADLD SVDAVVDALS VPWGSGRGYL HLDFATHLVS LLRNSDTLAV DATA SEQUENCE FILGSASLAX PGADHPXILD FPESAASQPW YDGALYQYYE YQFLQXNANV DATA SEQUENCE NWIGISPSEA FPSGPATSYV AGKDTLLVGE DGQSHITTGN XALAILDQLE DATA SEQUENCE HPTAIRDRIV VRDAD 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.605 176.600 0.008 0.000 0.988 2 K CA 0.000 56.312 56.287 0.042 0.000 0.838 2 K CB 0.000 32.518 32.500 0.030 0.000 1.064 3 I N 3.450 124.023 120.570 0.004 0.000 2.389 3 I HA 0.462 4.632 4.170 -0.000 0.000 0.288 3 I C -0.031 176.075 176.117 -0.018 0.000 0.999 3 I CA -0.900 60.384 61.300 -0.026 0.000 1.129 3 I CB 1.910 39.881 38.000 -0.048 0.000 1.288 3 I HN 0.684 nan 8.210 nan 0.000 0.444 4 A N 6.637 129.441 122.820 -0.027 0.000 2.301 4 A HA 0.714 5.034 4.320 -0.000 0.000 0.298 4 A C -0.461 177.097 177.584 -0.044 0.000 1.185 4 A CA -0.404 51.616 52.037 -0.028 0.000 0.830 4 A CB 0.794 19.779 19.000 -0.024 0.000 1.112 4 A HN 0.477 nan 8.150 nan 0.000 0.508 5 V N 4.195 124.084 119.914 -0.041 0.000 2.378 5 V HA 0.276 4.396 4.120 -0.000 0.000 0.288 5 V C -0.686 175.370 176.094 -0.062 0.000 1.016 5 V CA -0.548 61.721 62.300 -0.051 0.000 0.840 5 V CB 1.020 32.821 31.823 -0.036 0.000 0.994 5 V HN 0.724 nan 8.190 nan 0.000 0.431 6 L N 3.943 125.115 121.223 -0.085 0.000 2.305 6 L HA 0.677 5.017 4.340 -0.000 0.000 0.281 6 L C 1.204 178.006 176.870 -0.113 0.000 1.085 6 L CA 0.932 55.703 54.840 -0.116 0.000 0.813 6 L CB 0.604 42.574 42.059 -0.149 0.000 1.157 6 L HN 0.960 nan 8.230 nan 0.000 0.436 7 G N 2.466 111.190 108.800 -0.126 0.000 2.198 7 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.257 7 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.257 7 G C 1.046 175.911 174.900 -0.057 0.000 1.042 7 G CA 0.616 45.660 45.100 -0.093 0.000 0.791 7 G HN 0.993 nan 8.290 nan 0.000 0.502 8 A N -0.311 122.476 122.820 -0.055 0.000 1.978 8 A HA 0.106 4.426 4.320 -0.000 0.000 0.220 8 A C 2.547 180.110 177.584 -0.035 0.000 1.170 8 A CA 2.717 54.731 52.037 -0.039 0.000 0.636 8 A CB -0.602 18.377 19.000 -0.035 0.000 0.810 8 A HN 1.620 nan 8.150 nan 0.000 0.448 9 T N -2.896 111.634 114.554 -0.040 0.000 3.100 9 T HA 0.356 4.706 4.350 -0.000 0.000 0.253 9 T C 1.091 175.765 174.700 -0.042 0.000 1.118 9 T CA 0.421 62.498 62.100 -0.037 0.000 1.058 9 T CB -0.316 68.531 68.868 -0.035 0.000 0.953 9 T HN 0.438 nan 8.240 nan 0.000 0.515 10 G N 1.013 109.786 108.800 -0.045 0.000 2.631 10 G HA2 0.312 4.272 3.960 -0.000 0.000 0.271 10 G HA3 0.312 4.272 3.960 -0.000 0.000 0.271 10 G C 0.753 175.610 174.900 -0.072 0.000 1.302 10 G CA -0.794 44.274 45.100 -0.052 0.000 1.002 10 G HN 0.312 nan 8.290 nan 0.000 0.519 11 R N -0.256 120.179 120.500 -0.109 0.000 2.062 11 R HA -0.036 4.303 4.340 -0.000 0.000 0.231 11 R C 2.939 179.137 176.300 -0.169 0.000 1.136 11 R CA 1.479 57.481 56.100 -0.164 0.000 0.948 11 R CB -0.447 29.701 30.300 -0.254 0.000 0.845 11 R HN 0.480 nan 8.270 nan 0.000 0.430 12 A N 0.805 123.527 122.820 -0.164 0.000 1.872 12 A HA -0.019 4.301 4.320 -0.000 0.000 0.214 12 A C 2.438 180.023 177.584 0.001 0.000 1.187 12 A CA 1.541 53.550 52.037 -0.048 0.000 0.614 12 A CB -1.243 17.832 19.000 0.126 0.000 0.826 12 A HN 0.452 nan 8.150 nan 0.000 0.442 13 G N 0.240 109.035 108.800 -0.008 0.000 2.469 13 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 13 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 13 G C 1.983 176.873 174.900 -0.017 0.000 1.150 13 G CA 2.022 47.115 45.100 -0.011 0.000 0.763 13 G HN 0.867 nan 8.290 nan 0.000 0.561 14 S N 0.937 116.620 115.700 -0.029 0.000 2.406 14 S HA 0.259 4.729 4.470 -0.000 0.000 0.228 14 S C 2.564 177.155 174.600 -0.016 0.000 1.020 14 S CA 1.317 59.502 58.200 -0.025 0.000 0.965 14 S CB -0.313 62.866 63.200 -0.035 0.000 0.798 14 S HN 0.586 nan 8.310 nan 0.000 0.488 15 A N 1.788 124.599 122.820 -0.016 0.000 1.930 15 A HA 0.170 4.490 4.320 -0.000 0.000 0.217 15 A C 2.152 179.745 177.584 0.015 0.000 1.175 15 A CA 1.200 53.237 52.037 -0.000 0.000 0.627 15 A CB -0.735 18.267 19.000 0.003 0.000 0.815 15 A HN 0.547 nan 8.150 nan 0.000 0.443 16 I N -0.628 119.951 120.570 0.016 0.000 2.252 16 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 16 I C 2.344 178.469 176.117 0.014 0.000 1.102 16 I CA 0.933 62.243 61.300 0.017 0.000 1.385 16 I CB -0.233 37.774 38.000 0.012 0.000 1.064 16 I HN 0.139 nan 8.210 nan 0.000 0.414 17 V N 0.959 120.877 119.914 0.007 0.000 2.287 17 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 17 V C 2.709 178.813 176.094 0.017 0.000 1.053 17 V CA 2.063 64.368 62.300 0.009 0.000 1.027 17 V CB -1.101 30.721 31.823 -0.001 0.000 0.646 17 V HN 0.509 nan 8.190 nan 0.000 0.447 18 A N 0.021 122.848 122.820 0.012 0.000 1.865 18 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 18 A C 2.213 179.812 177.584 0.025 0.000 1.191 18 A CA 2.242 54.288 52.037 0.014 0.000 0.623 18 A CB -0.591 18.414 19.000 0.009 0.000 0.826 18 A HN 0.568 nan 8.150 nan 0.000 0.444 19 E N 0.133 120.352 120.200 0.032 0.000 2.110 19 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 19 E C 1.985 178.626 176.600 0.068 0.000 0.988 19 E CA 1.548 57.974 56.400 0.044 0.000 0.804 19 E CB -0.474 29.253 29.700 0.045 0.000 0.745 19 E HN 0.471 nan 8.360 nan 0.000 0.458 20 A N 0.837 123.701 122.820 0.074 0.000 1.883 20 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 20 A C 2.232 179.888 177.584 0.121 0.000 1.186 20 A CA 1.860 53.977 52.037 0.133 0.000 0.624 20 A CB -0.526 18.528 19.000 0.090 0.000 0.822 20 A HN 0.244 nan 8.150 nan 0.000 0.444 21 R N -1.181 119.354 120.500 0.059 0.000 2.092 21 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 21 R C 2.497 178.800 176.300 0.004 0.000 1.119 21 R CA 1.322 57.437 56.100 0.025 0.000 0.970 21 R CB -0.308 30.002 30.300 0.015 0.000 0.864 21 R HN 0.583 nan 8.270 nan 0.000 0.440 22 R N 1.206 121.715 120.500 0.014 0.000 2.091 22 R HA -0.097 4.243 4.340 -0.000 0.000 0.238 22 R C 1.547 177.839 176.300 -0.014 0.000 1.136 22 R CA 1.470 57.572 56.100 0.003 0.000 0.959 22 R CB 0.066 30.375 30.300 0.015 0.000 0.856 22 R HN 0.108 nan 8.270 nan 0.000 0.437 23 R N -0.870 119.630 120.500 -0.001 0.000 2.320 23 R HA 0.104 4.444 4.340 -0.000 0.000 0.211 23 R C 0.497 176.633 176.300 -0.273 0.000 0.931 23 R CA 0.554 56.626 56.100 -0.046 0.000 1.071 23 R CB 0.713 31.075 30.300 0.102 0.000 1.025 23 R HN 0.523 nan 8.270 nan 0.000 0.495 24 G N 1.221 109.892 108.800 -0.215 0.000 2.137 24 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.237 24 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.237 24 G C -0.434 174.243 174.900 -0.373 0.000 1.002 24 G CA -0.069 44.877 45.100 -0.257 0.000 0.702 24 G HN 0.480 nan 8.290 nan 0.000 0.515 25 H N -0.177 118.894 119.070 0.001 0.000 2.483 25 H HA 0.568 5.124 4.556 -0.000 0.000 0.338 25 H C 0.301 175.629 175.328 -0.000 0.000 1.152 25 H CA -0.324 55.725 56.048 0.001 0.000 1.264 25 H CB 1.252 31.015 29.762 0.001 0.000 1.510 25 H HN 0.306 nan 8.280 nan 0.000 0.530 26 E N 2.250 122.523 120.200 0.121 0.000 2.223 26 E HA 0.236 4.586 4.350 -0.000 0.000 0.282 26 E C -1.049 175.587 176.600 0.061 0.000 1.046 26 E CA -0.486 55.953 56.400 0.065 0.000 0.857 26 E CB 0.622 30.350 29.700 0.046 0.000 1.055 26 E HN 0.260 nan 8.360 nan 0.000 0.409 27 V N 5.704 125.642 119.914 0.040 0.000 2.483 27 V HA 0.280 4.399 4.120 -0.000 0.000 0.295 27 V C -0.425 175.676 176.094 0.012 0.000 1.035 27 V CA -0.849 61.466 62.300 0.026 0.000 0.896 27 V CB 1.461 33.297 31.823 0.022 0.000 0.986 27 V HN 0.589 nan 8.190 nan 0.000 0.447 28 L N 5.056 126.282 121.223 0.004 0.000 2.316 28 L HA 0.803 5.143 4.340 -0.000 0.000 0.280 28 L C 0.234 177.098 176.870 -0.010 0.000 1.006 28 L CA -0.322 54.518 54.840 -0.001 0.000 0.836 28 L CB 0.993 43.051 42.059 -0.001 0.000 1.221 28 L HN 0.721 nan 8.230 nan 0.000 0.418 29 A N 5.470 128.283 122.820 -0.011 0.000 2.260 29 A HA 0.612 4.932 4.320 -0.000 0.000 0.312 29 A C -0.547 177.022 177.584 -0.023 0.000 1.321 29 A CA -0.516 51.509 52.037 -0.019 0.000 0.928 29 A CB 0.349 19.339 19.000 -0.017 0.000 1.158 29 A HN 0.503 nan 8.150 nan 0.000 0.542 30 V N 4.593 124.487 119.914 -0.034 0.000 2.427 30 V HA 0.414 4.534 4.120 -0.000 0.000 0.268 30 V C 0.427 176.491 176.094 -0.049 0.000 1.046 30 V CA 0.070 62.347 62.300 -0.038 0.000 0.970 30 V CB 0.290 32.085 31.823 -0.048 0.000 1.001 30 V HN 0.923 nan 8.190 nan 0.000 0.476 31 V N 3.486 123.377 119.914 -0.038 0.000 3.130 31 V HA 0.710 4.829 4.120 -0.000 0.000 0.310 31 V C 0.352 176.428 176.094 -0.030 0.000 1.158 31 V CA -0.869 61.408 62.300 -0.038 0.000 1.029 31 V CB 2.274 34.080 31.823 -0.028 0.000 1.057 31 V HN 0.771 nan 8.190 nan 0.000 0.436 32 R N -0.086 120.397 120.500 -0.028 0.000 2.373 32 R HA 0.419 4.759 4.340 -0.000 0.000 0.221 32 R C -0.214 176.078 176.300 -0.013 0.000 0.893 32 R CA 0.061 56.151 56.100 -0.017 0.000 1.049 32 R CB 0.439 30.731 30.300 -0.013 0.000 1.119 32 R HN 0.669 nan 8.270 nan 0.000 0.535 33 D N 1.348 121.739 120.400 -0.016 0.000 2.408 33 D HA 0.275 4.915 4.640 -0.000 0.000 0.261 33 D C -2.012 174.280 176.300 -0.014 0.000 1.190 33 D CA -2.533 51.459 54.000 -0.014 0.000 0.910 33 D CB 1.997 42.788 40.800 -0.015 0.000 1.097 33 D HN -0.184 nan 8.370 nan 0.000 0.522 34 P HA -0.177 nan 4.420 nan 0.000 0.215 34 P C 1.245 178.538 177.300 -0.010 0.000 1.153 34 P CA 1.084 64.178 63.100 -0.010 0.000 0.853 34 P CB 0.456 32.152 31.700 -0.007 0.000 0.788 35 Q N 0.404 120.198 119.800 -0.010 0.000 2.119 35 Q HA -0.149 4.191 4.340 -0.000 0.000 0.201 35 Q C 2.137 178.130 176.000 -0.013 0.000 0.972 35 Q CA 1.756 57.553 55.803 -0.010 0.000 0.847 35 Q CB -0.770 27.963 28.738 -0.009 0.000 0.903 35 Q HN 0.052 nan 8.270 nan 0.000 0.433 36 K N -0.757 119.634 120.400 -0.015 0.000 2.063 36 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 36 K C 1.885 178.474 176.600 -0.018 0.000 1.048 36 K CA 1.226 57.502 56.287 -0.018 0.000 0.928 36 K CB -0.287 32.200 32.500 -0.021 0.000 0.713 36 K HN 0.296 nan 8.250 nan 0.000 0.442 37 A N 0.991 123.801 122.820 -0.017 0.000 1.877 37 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 37 A C 2.305 179.881 177.584 -0.014 0.000 1.186 37 A CA 1.927 53.954 52.037 -0.016 0.000 0.620 37 A CB -0.792 18.199 19.000 -0.015 0.000 0.822 37 A HN 0.449 nan 8.150 nan 0.000 0.443 38 A N -0.472 122.341 122.820 -0.012 0.000 1.908 38 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 38 A C 1.985 179.562 177.584 -0.011 0.000 1.181 38 A CA 2.403 54.434 52.037 -0.010 0.000 0.627 38 A CB -1.492 17.502 19.000 -0.009 0.000 0.818 38 A HN 0.686 nan 8.150 nan 0.000 0.445 39 D N -0.672 119.720 120.400 -0.013 0.000 2.123 39 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 39 D C 2.211 178.502 176.300 -0.015 0.000 0.976 39 D CA 1.363 55.355 54.000 -0.014 0.000 0.831 39 D CB -0.382 40.409 40.800 -0.015 0.000 0.974 39 D HN 0.603 nan 8.370 nan 0.000 0.469 40 R N -0.993 119.496 120.500 -0.018 0.000 2.189 40 R HA 0.329 4.669 4.340 -0.000 0.000 0.203 40 R C 2.247 178.537 176.300 -0.017 0.000 1.012 40 R CA 0.279 56.367 56.100 -0.020 0.000 1.015 40 R CB 0.314 30.599 30.300 -0.025 0.000 0.938 40 R HN 0.369 nan 8.270 nan 0.000 0.472 41 L N -1.055 120.159 121.223 -0.015 0.000 2.500 41 L HA 0.353 4.693 4.340 -0.000 0.000 0.219 41 L C 0.667 177.532 176.870 -0.008 0.000 1.057 41 L CA 0.196 55.030 54.840 -0.011 0.000 0.854 41 L CB 0.286 42.339 42.059 -0.012 0.000 1.078 41 L HN 0.270 nan 8.230 nan 0.000 0.480 42 G N -0.430 108.365 108.800 -0.009 0.000 2.674 42 G HA2 0.004 3.964 3.960 -0.000 0.000 0.686 42 G HA3 0.004 3.964 3.960 -0.000 0.000 0.686 42 G C 0.446 175.342 174.900 -0.006 0.000 1.195 42 G CA -0.364 44.732 45.100 -0.007 0.000 0.776 42 G HN 0.119 nan 8.290 nan 0.000 0.654 43 A N 0.414 123.231 122.820 -0.006 0.000 2.093 43 A HA 0.247 4.567 4.320 -0.000 0.000 0.222 43 A C 2.537 180.119 177.584 -0.004 0.000 1.162 43 A CA 3.155 55.189 52.037 -0.005 0.000 0.655 43 A CB -0.763 18.235 19.000 -0.004 0.000 0.805 43 A HN 2.546 nan 8.150 nan 0.000 0.461 44 T N -1.785 112.767 114.554 -0.003 0.000 3.100 44 T HA 0.456 4.806 4.350 -0.000 0.000 0.253 44 T C 0.553 175.252 174.700 -0.001 0.000 1.118 44 T CA 0.595 62.693 62.100 -0.002 0.000 1.058 44 T CB -0.219 68.647 68.868 -0.002 0.000 0.953 44 T HN 0.072 nan 8.240 nan 0.000 0.515 45 V N 2.300 122.213 119.914 -0.001 0.000 2.407 45 V HA 0.642 4.762 4.120 -0.000 0.000 0.278 45 V C 0.795 176.889 176.094 -0.001 0.000 1.037 45 V CA -1.760 60.540 62.300 -0.000 0.000 0.900 45 V CB 0.686 32.509 31.823 -0.001 0.000 0.983 45 V HN 0.582 nan 8.190 nan 0.000 0.459 46 A N 4.255 127.076 122.820 0.001 0.000 2.498 46 A HA 0.488 4.808 4.320 -0.000 0.000 0.239 46 A C 0.448 178.030 177.584 -0.002 0.000 1.068 46 A CA 0.340 52.377 52.037 0.001 0.000 0.766 46 A CB 0.084 19.086 19.000 0.004 0.000 1.003 46 A HN 0.773 nan 8.150 nan 0.000 0.497 47 T N 1.950 116.502 114.554 -0.003 0.000 2.876 47 T HA 0.560 4.910 4.350 -0.000 0.000 0.289 47 T C -0.863 173.834 174.700 -0.004 0.000 1.014 47 T CA -0.314 61.782 62.100 -0.006 0.000 0.986 47 T CB 0.960 69.823 68.868 -0.007 0.000 1.021 47 T HN 0.606 nan 8.240 nan 0.000 0.458 48 L N 4.119 125.338 121.223 -0.007 0.000 2.377 48 L HA 0.615 4.955 4.340 -0.000 0.000 0.270 48 L C -1.091 175.775 176.870 -0.007 0.000 0.991 48 L CA -0.765 54.072 54.840 -0.004 0.000 0.851 48 L CB 0.914 42.972 42.059 -0.001 0.000 1.218 48 L HN 0.392 nan 8.230 nan 0.000 0.420 49 V N 5.450 125.361 119.914 -0.005 0.000 2.338 49 V HA 0.392 4.512 4.120 -0.000 0.000 0.255 49 V C 0.037 176.130 176.094 -0.003 0.000 1.082 49 V CA -0.145 62.151 62.300 -0.006 0.000 0.951 49 V CB 0.407 32.227 31.823 -0.005 0.000 1.102 49 V HN 0.693 nan 8.190 nan 0.000 0.489 50 K N 3.302 123.699 120.400 -0.005 0.000 2.572 50 K HA 0.348 4.668 4.320 -0.000 0.000 0.263 50 K C -0.735 175.863 176.600 -0.003 0.000 0.932 50 K CA -0.729 55.559 56.287 0.002 0.000 0.838 50 K CB 2.194 34.699 32.500 0.010 0.000 1.366 50 K HN 0.620 nan 8.250 nan 0.000 0.425 51 E N 4.052 124.256 120.200 0.007 0.000 2.417 51 E HA -0.007 4.343 4.350 -0.000 0.000 0.261 51 E C -1.915 174.696 176.600 0.018 0.000 1.000 51 E CA -1.588 54.822 56.400 0.018 0.000 0.919 51 E CB 0.700 30.418 29.700 0.030 0.000 0.955 51 E HN 0.289 nan 8.360 nan 0.000 0.455 52 P HA -0.181 nan 4.420 nan 0.000 0.217 52 P C 0.830 178.187 177.300 0.095 0.000 1.148 52 P CA 0.835 63.938 63.100 0.004 0.000 0.828 52 P CB 0.239 31.796 31.700 -0.238 0.000 0.783 53 L N -1.224 120.034 121.223 0.058 0.000 2.552 53 L HA -0.029 4.311 4.340 -0.000 0.000 0.227 53 L C 1.827 178.416 176.870 -0.468 0.000 1.146 53 L CA 1.357 56.050 54.840 -0.246 0.000 0.858 53 L CB -1.363 40.635 42.059 -0.101 0.000 0.969 53 L HN -0.008 nan 8.230 nan 0.000 0.451 54 V N -5.013 114.816 119.914 -0.142 0.000 3.528 54 V HA 0.242 4.362 4.120 -0.000 0.000 0.294 54 V C 0.835 176.986 176.094 0.095 0.000 1.404 54 V CA -0.707 61.566 62.300 -0.046 0.000 1.065 54 V CB -0.070 31.745 31.823 -0.013 0.000 0.904 54 V HN -0.077 nan 8.190 nan 0.000 0.435 55 L N 3.567 124.895 121.223 0.175 0.000 2.559 55 L HA 0.340 4.680 4.340 -0.000 0.000 0.282 55 L C 1.024 178.048 176.870 0.257 0.000 1.232 55 L CA 1.601 56.563 54.840 0.204 0.000 0.885 55 L CB 0.497 42.676 42.059 0.200 0.000 1.131 55 L HN 0.760 nan 8.230 nan 0.000 0.498 56 T N -1.236 113.396 114.554 0.130 0.000 2.948 56 T HA 0.359 4.709 4.350 -0.000 0.000 0.285 56 T C 0.916 175.645 174.700 0.049 0.000 1.019 56 T CA -0.747 61.409 62.100 0.093 0.000 1.013 56 T CB 1.054 69.963 68.868 0.068 0.000 1.117 56 T HN 0.610 nan 8.240 nan 0.000 0.533 57 E N 0.223 120.442 120.200 0.031 0.000 2.085 57 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 57 E C 2.339 178.952 176.600 0.022 0.000 0.994 57 E CA 1.308 57.719 56.400 0.018 0.000 0.801 57 E CB -0.416 29.294 29.700 0.016 0.000 0.743 57 E HN 0.779 nan 8.360 nan 0.000 0.453 58 A N 1.318 124.153 122.820 0.026 0.000 1.933 58 A HA -0.213 4.106 4.320 -0.000 0.000 0.218 58 A C 1.690 179.287 177.584 0.022 0.000 1.175 58 A CA 1.674 53.724 52.037 0.023 0.000 0.628 58 A CB -0.361 18.653 19.000 0.023 0.000 0.814 58 A HN 0.172 nan 8.150 nan 0.000 0.444 59 D N -0.162 120.254 120.400 0.028 0.000 2.182 59 D HA -0.106 4.534 4.640 -0.000 0.000 0.201 59 D C 1.505 177.817 176.300 0.020 0.000 0.986 59 D CA 1.046 55.061 54.000 0.026 0.000 0.847 59 D CB -0.125 40.696 40.800 0.035 0.000 0.942 59 D HN 0.461 nan 8.370 nan 0.000 0.467 60 L N -0.011 121.224 121.223 0.019 0.000 2.640 60 L HA 0.075 4.415 4.340 -0.000 0.000 0.230 60 L C 1.282 178.160 176.870 0.013 0.000 1.123 60 L CA 0.007 54.856 54.840 0.014 0.000 0.900 60 L CB 0.488 42.556 42.059 0.014 0.000 1.146 60 L HN -0.231 nan 8.230 nan 0.000 0.484 61 D N -0.255 120.154 120.400 0.015 0.000 2.347 61 D HA -0.074 4.566 4.640 -0.000 0.000 0.213 61 D C 2.038 178.346 176.300 0.013 0.000 0.985 61 D CA 0.772 54.781 54.000 0.014 0.000 0.879 61 D CB 0.441 41.250 40.800 0.015 0.000 0.919 61 D HN 0.223 nan 8.370 nan 0.000 0.526 62 S N -0.629 115.078 115.700 0.013 0.000 2.558 62 S HA 0.030 4.500 4.470 -0.000 0.000 0.217 62 S C 0.891 175.499 174.600 0.013 0.000 0.975 62 S CA -0.235 57.973 58.200 0.013 0.000 0.912 62 S CB -0.286 62.921 63.200 0.013 0.000 0.776 62 S HN 0.047 nan 8.310 nan 0.000 0.526 63 V N -0.262 119.658 119.914 0.010 0.000 2.539 63 V HA 0.504 4.624 4.120 -0.000 0.000 0.292 63 V C 0.193 176.289 176.094 0.004 0.000 1.045 63 V CA -0.581 61.723 62.300 0.006 0.000 0.945 63 V CB 1.434 33.257 31.823 -0.000 0.000 0.993 63 V HN 0.110 nan 8.190 nan 0.000 0.464 64 D N 3.208 123.608 120.400 0.000 0.000 2.327 64 D HA 0.348 4.988 4.640 -0.000 0.000 0.205 64 D C 0.674 176.964 176.300 -0.016 0.000 0.989 64 D CA 1.436 55.434 54.000 -0.003 0.000 0.873 64 D CB 1.136 41.936 40.800 -0.000 0.000 0.955 64 D HN 0.918 nan 8.370 nan 0.000 0.515 65 A N 0.407 123.210 122.820 -0.029 0.000 2.549 65 A HA 0.572 4.892 4.320 -0.000 0.000 0.297 65 A C -1.170 176.385 177.584 -0.049 0.000 1.061 65 A CA -0.545 51.467 52.037 -0.042 0.000 0.690 65 A CB 1.978 20.937 19.000 -0.068 0.000 1.287 65 A HN -0.096 nan 8.150 nan 0.000 0.402 66 V N 1.105 120.981 119.914 -0.063 0.000 2.656 66 V HA 0.621 4.741 4.120 -0.000 0.000 0.307 66 V C -0.629 175.373 176.094 -0.152 0.000 1.051 66 V CA -0.603 61.642 62.300 -0.092 0.000 0.893 66 V CB 1.799 33.571 31.823 -0.086 0.000 0.999 66 V HN 0.737 nan 8.190 nan 0.000 0.426 67 V N 2.652 122.480 119.914 -0.144 0.000 2.409 67 V HA 0.406 4.526 4.120 -0.000 0.000 0.291 67 V C -0.568 175.420 176.094 -0.177 0.000 1.020 67 V CA -0.513 61.689 62.300 -0.164 0.000 0.848 67 V CB 1.895 33.665 31.823 -0.088 0.000 0.990 67 V HN 0.923 nan 8.190 nan 0.000 0.430 68 D N 4.409 124.656 120.400 -0.254 0.000 2.441 68 D HA 0.473 5.113 4.640 -0.000 0.000 0.221 68 D C 0.467 176.765 176.300 -0.002 0.000 1.156 68 D CA -0.192 53.722 54.000 -0.143 0.000 0.896 68 D CB 1.550 42.255 40.800 -0.158 0.000 1.028 68 D HN 0.640 nan 8.370 nan 0.000 0.509 69 A N 4.797 127.615 122.820 -0.003 0.000 2.574 69 A HA 0.268 4.588 4.320 -0.000 0.000 0.283 69 A C 0.554 178.167 177.584 0.049 0.000 1.270 69 A CA -0.393 51.676 52.037 0.053 0.000 0.945 69 A CB -0.237 18.782 19.000 0.032 0.000 1.127 69 A HN 0.546 nan 8.150 nan 0.000 0.522 70 L N -0.014 121.223 121.223 0.023 0.000 2.452 70 L HA 0.471 4.811 4.340 -0.000 0.000 0.267 70 L C 0.789 177.742 176.870 0.137 0.000 1.188 70 L CA 0.061 54.893 54.840 -0.013 0.000 0.821 70 L CB 1.305 43.215 42.059 -0.248 0.000 1.102 70 L HN 0.269 nan 8.230 nan 0.000 0.470 71 S N 0.421 116.182 115.700 0.101 0.000 2.705 71 S HA 0.786 5.256 4.470 -0.000 0.000 0.280 71 S C -1.391 173.205 174.600 -0.007 0.000 1.174 71 S CA -0.553 57.719 58.200 0.121 0.000 0.823 71 S CB 1.950 65.280 63.200 0.217 0.000 1.162 71 S HN 0.213 nan 8.310 nan 0.000 0.487 72 V N 3.046 122.942 119.914 -0.030 0.000 2.638 72 V HA 0.507 4.627 4.120 -0.000 0.000 0.306 72 V C -2.424 173.756 176.094 0.144 0.000 1.052 72 V CA -1.692 60.596 62.300 -0.020 0.000 0.885 72 V CB 1.439 33.165 31.823 -0.161 0.000 0.999 72 V HN 0.799 nan 8.190 nan 0.000 0.424 73 P HA 0.091 nan 4.420 nan 0.000 0.269 73 P C -0.662 176.824 177.300 0.310 0.000 1.209 73 P CA -0.335 62.849 63.100 0.140 0.000 0.776 73 P CB 0.323 32.068 31.700 0.074 0.000 0.876 74 W N 1.135 122.490 121.300 0.091 0.000 2.170 74 W HA 0.341 5.001 4.660 0.000 0.000 0.342 74 W C 1.579 178.137 176.519 0.066 0.000 1.294 74 W CA 0.807 58.216 57.345 0.106 0.000 1.246 74 W CB -1.118 28.425 29.460 0.139 0.000 1.156 74 W HN 0.807 nan 8.180 nan 0.000 0.572 75 G N 0.741 109.686 108.800 0.242 0.000 2.187 75 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.261 75 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.261 75 G C 1.122 176.081 174.900 0.099 0.000 1.000 75 G CA 0.925 46.106 45.100 0.135 0.000 0.718 75 G HN 0.721 nan 8.290 nan 0.000 0.519 76 S N -1.273 114.484 115.700 0.094 0.000 2.446 76 S HA 0.375 4.845 4.470 -0.000 0.000 0.225 76 S C 2.385 176.997 174.600 0.021 0.000 1.016 76 S CA 1.421 59.648 58.200 0.045 0.000 0.943 76 S CB 0.081 63.293 63.200 0.021 0.000 0.786 76 S HN 2.320 nan 8.310 nan 0.000 0.508 77 G N 1.679 110.495 108.800 0.027 0.000 2.179 77 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 77 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 77 G C 0.647 175.517 174.900 -0.050 0.000 0.977 77 G CA 0.272 45.393 45.100 0.035 0.000 0.641 77 G HN 0.551 nan 8.290 nan 0.000 0.533 78 R N 0.429 120.800 120.500 -0.215 0.000 2.609 78 R HA 0.335 4.675 4.340 -0.000 0.000 0.326 78 R C 2.276 178.114 176.300 -0.771 0.000 1.090 78 R CA 0.364 56.038 56.100 -0.710 0.000 1.072 78 R CB 0.097 30.066 30.300 -0.552 0.000 1.330 78 R HN 0.283 nan 8.270 nan 0.000 0.572 79 G N 0.798 109.388 108.800 -0.349 0.000 2.479 79 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.220 79 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.220 79 G C 1.220 175.874 174.900 -0.410 0.000 1.115 79 G CA 0.626 45.664 45.100 -0.104 0.000 0.757 79 G HN 0.534 nan 8.290 nan 0.000 0.560 80 Y N 0.052 119.880 120.300 -0.788 0.000 2.384 80 Y HA 0.066 4.616 4.550 -0.000 0.000 0.289 80 Y C 2.202 177.736 175.900 -0.611 0.000 1.152 80 Y CA 0.289 57.653 58.100 -1.228 0.000 1.258 80 Y CB -0.661 37.252 38.460 -0.911 0.000 0.979 80 Y HN 0.138 nan 8.280 nan 0.000 0.549 81 L N -0.139 120.674 121.223 -0.683 0.000 2.131 81 L HA -0.198 4.141 4.340 -0.000 0.000 0.210 81 L C 2.348 178.889 176.870 -0.548 0.000 1.092 81 L CA 1.626 55.997 54.840 -0.781 0.000 0.759 81 L CB -0.721 40.730 42.059 -1.014 0.000 0.903 81 L HN 0.349 nan 8.230 nan 0.000 0.435 82 H N -0.898 118.083 119.070 -0.148 0.000 2.353 82 H HA -0.256 4.300 4.556 0.000 0.000 0.298 82 H C 2.010 177.404 175.328 0.109 0.000 1.103 82 H CA 1.882 57.996 56.048 0.110 0.000 1.293 82 H CB 0.081 29.944 29.762 0.168 0.000 1.372 82 H HN 0.132 nan 8.280 nan 0.000 0.501 83 L N 0.505 121.823 121.223 0.157 0.000 2.068 83 L HA -0.110 4.230 4.340 -0.000 0.000 0.204 83 L C 1.478 178.306 176.870 -0.069 0.000 1.076 83 L CA 1.686 56.565 54.840 0.066 0.000 0.753 83 L CB -0.375 41.768 42.059 0.140 0.000 0.910 83 L HN 0.145 nan 8.230 nan 0.000 0.439 84 D N -0.695 119.629 120.400 -0.126 0.000 2.123 84 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 84 D C 2.114 178.427 176.300 0.023 0.000 0.992 84 D CA 1.440 55.359 54.000 -0.134 0.000 0.833 84 D CB -0.219 40.461 40.800 -0.200 0.000 0.954 84 D HN 0.293 nan 8.370 nan 0.000 0.455 85 F N 1.235 121.230 119.950 0.076 0.000 2.146 85 F HA -0.012 4.514 4.527 -0.000 0.000 0.298 85 F C 2.495 178.425 175.800 0.218 0.000 1.096 85 F CA 0.597 58.680 58.000 0.138 0.000 1.275 85 F CB -1.045 38.029 39.000 0.123 0.000 1.008 85 F HN -0.081 nan 8.300 nan 0.000 0.480 86 A N 0.004 123.066 122.820 0.402 0.000 1.898 86 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 86 A C 2.308 180.025 177.584 0.223 0.000 1.181 86 A CA 2.231 54.504 52.037 0.392 0.000 0.620 86 A CB -1.409 17.705 19.000 0.189 0.000 0.819 86 A HN 0.426 nan 8.150 nan 0.000 0.442 87 T N -3.074 111.420 114.554 -0.099 0.000 2.821 87 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 87 T C 1.852 176.602 174.700 0.083 0.000 1.046 87 T CA 1.780 63.713 62.100 -0.278 0.000 1.139 87 T CB -0.590 67.917 68.868 -0.602 0.000 0.871 87 T HN 0.586 nan 8.240 nan 0.000 0.454 88 H N 1.136 120.248 119.070 0.069 0.000 2.321 88 H HA 0.086 4.642 4.556 0.000 0.000 0.300 88 H C 2.051 177.479 175.328 0.167 0.000 1.087 88 H CA 1.624 57.741 56.048 0.115 0.000 1.319 88 H CB -0.673 29.168 29.762 0.131 0.000 1.379 88 H HN 0.285 nan 8.280 nan 0.000 0.501 89 L N -0.095 121.237 121.223 0.181 0.000 2.012 89 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 89 L C 2.359 179.333 176.870 0.173 0.000 1.073 89 L CA 1.469 56.407 54.840 0.164 0.000 0.748 89 L CB -0.958 41.288 42.059 0.312 0.000 0.891 89 L HN 0.238 nan 8.230 nan 0.000 0.431 90 V N -0.007 120.076 119.914 0.283 0.000 2.332 90 V HA -0.305 3.814 4.120 -0.000 0.000 0.248 90 V C 2.837 179.013 176.094 0.137 0.000 1.055 90 V CA 1.850 64.299 62.300 0.247 0.000 1.038 90 V CB -1.022 30.974 31.823 0.288 0.000 0.651 90 V HN 0.802 nan 8.190 nan 0.000 0.450 91 S N -0.098 115.655 115.700 0.089 0.000 2.440 91 S HA -0.129 4.341 4.470 -0.000 0.000 0.238 91 S C 1.741 176.330 174.600 -0.018 0.000 1.010 91 S CA 1.539 59.755 58.200 0.028 0.000 0.972 91 S CB -0.551 62.650 63.200 0.001 0.000 0.774 91 S HN 0.586 nan 8.310 nan 0.000 0.501 92 L N -0.009 121.182 121.223 -0.053 0.000 2.509 92 L HA 0.328 4.668 4.340 -0.000 0.000 0.222 92 L C 1.454 178.331 176.870 0.012 0.000 1.123 92 L CA 0.321 55.134 54.840 -0.046 0.000 0.856 92 L CB -0.208 41.800 42.059 -0.086 0.000 0.985 92 L HN 0.314 nan 8.230 nan 0.000 0.456 93 L N -0.666 120.586 121.223 0.047 0.000 2.769 93 L HA 0.187 4.527 4.340 -0.000 0.000 0.240 93 L C 0.483 177.391 176.870 0.062 0.000 1.163 93 L CA -0.357 54.523 54.840 0.067 0.000 0.962 93 L CB -0.126 42.000 42.059 0.112 0.000 1.258 93 L HN 0.108 nan 8.230 nan 0.000 0.513 94 R N 1.804 122.333 120.500 0.050 0.000 2.537 94 R HA 0.033 4.373 4.340 -0.000 0.000 0.280 94 R C 0.224 176.544 176.300 0.034 0.000 1.058 94 R CA -0.037 56.089 56.100 0.043 0.000 1.057 94 R CB -0.085 30.236 30.300 0.036 0.000 0.973 94 R HN 0.207 nan 8.270 nan 0.000 0.438 95 N N -0.042 118.677 118.700 0.032 0.000 2.716 95 N HA -0.192 4.548 4.740 -0.000 0.000 0.250 95 N C -0.684 174.840 175.510 0.024 0.000 1.033 95 N CA 1.461 54.526 53.050 0.024 0.000 0.727 95 N CB -0.953 37.545 38.487 0.019 0.000 0.950 95 N HN 0.751 nan 8.380 nan 0.000 0.541 96 S N -2.255 113.463 115.700 0.030 0.000 2.599 96 S HA 0.553 5.023 4.470 -0.000 0.000 0.287 96 S C 0.382 174.999 174.600 0.027 0.000 1.105 96 S CA -0.879 57.337 58.200 0.027 0.000 0.899 96 S CB 2.452 65.669 63.200 0.029 0.000 1.100 96 S HN -0.079 nan 8.310 nan 0.000 0.482 97 D N 1.279 121.691 120.400 0.020 0.000 2.323 97 D HA 0.080 4.720 4.640 -0.000 0.000 0.209 97 D C 0.174 176.485 176.300 0.019 0.000 0.973 97 D CA 0.674 54.683 54.000 0.015 0.000 0.874 97 D CB -0.357 40.448 40.800 0.009 0.000 0.930 97 D HN 0.630 nan 8.370 nan 0.000 0.521 98 T N 2.009 116.578 114.554 0.025 0.000 2.849 98 T HA 0.006 4.356 4.350 -0.000 0.000 0.289 98 T C 0.808 175.528 174.700 0.035 0.000 1.010 98 T CA 0.125 62.240 62.100 0.024 0.000 1.161 98 T CB 0.458 69.342 68.868 0.027 0.000 0.989 98 T HN 0.003 nan 8.240 nan 0.000 0.523 99 L N 2.648 123.882 121.223 0.018 0.000 2.331 99 L HA 0.532 4.871 4.340 -0.000 0.000 0.278 99 L C 0.556 177.442 176.870 0.027 0.000 1.106 99 L CA -0.648 54.207 54.840 0.025 0.000 0.824 99 L CB 0.546 42.605 42.059 -0.001 0.000 1.142 99 L HN 0.686 nan 8.230 nan 0.000 0.443 100 A N 4.094 126.963 122.820 0.083 0.000 2.332 100 A HA 0.672 4.992 4.320 -0.000 0.000 0.300 100 A C -0.721 176.880 177.584 0.028 0.000 1.153 100 A CA -0.467 51.578 52.037 0.013 0.000 0.764 100 A CB 1.318 20.393 19.000 0.126 0.000 1.174 100 A HN 0.397 nan 8.150 nan 0.000 0.467 101 V N 2.803 122.639 119.914 -0.129 0.000 2.394 101 V HA 0.469 4.589 4.120 -0.000 0.000 0.282 101 V C -0.878 175.098 176.094 -0.197 0.000 1.031 101 V CA -0.123 62.163 62.300 -0.024 0.000 0.881 101 V CB 0.730 32.545 31.823 -0.012 0.000 0.982 101 V HN 0.698 nan 8.190 nan 0.000 0.451 102 F N 4.510 124.557 119.950 0.162 0.000 2.426 102 F HA 0.557 5.084 4.527 -0.000 0.000 0.348 102 F C 0.376 176.253 175.800 0.128 0.000 1.124 102 F CA -0.604 57.489 58.000 0.155 0.000 1.008 102 F CB 1.341 40.447 39.000 0.178 0.000 1.139 102 F HN 0.277 nan 8.300 nan 0.000 0.452 103 I N 5.307 126.019 120.570 0.236 0.000 2.452 103 I HA 0.146 4.316 4.170 -0.000 0.000 0.287 103 I C 0.083 176.314 176.117 0.190 0.000 1.079 103 I CA 0.142 61.543 61.300 0.169 0.000 1.387 103 I CB 0.316 38.408 38.000 0.154 0.000 1.404 103 I HN 0.537 nan 8.210 nan 0.000 0.522 104 L N 5.303 126.595 121.223 0.115 0.000 2.805 104 L HA 0.750 5.090 4.340 -0.000 0.000 0.242 104 L C 0.801 177.675 176.870 0.006 0.000 1.180 104 L CA -0.715 54.171 54.840 0.077 0.000 1.001 104 L CB 0.714 42.804 42.059 0.052 0.000 1.864 104 L HN 0.596 nan 8.230 nan 0.000 0.551 105 G N -1.392 107.390 108.800 -0.031 0.000 2.568 105 G HA2 0.402 4.362 3.960 -0.000 0.000 0.313 105 G HA3 0.402 4.362 3.960 -0.000 0.000 0.313 105 G C 0.343 175.202 174.900 -0.067 0.000 1.227 105 G CA 0.154 45.233 45.100 -0.034 0.000 0.979 105 G HN 0.603 nan 8.290 nan 0.000 0.486 106 S N -0.831 114.839 115.700 -0.051 0.000 2.470 106 S HA 0.097 4.567 4.470 -0.000 0.000 0.225 106 S C 2.271 176.831 174.600 -0.067 0.000 1.006 106 S CA 1.081 59.240 58.200 -0.069 0.000 0.934 106 S CB 0.065 63.232 63.200 -0.054 0.000 0.778 106 S HN 0.936 nan 8.310 nan 0.000 0.517 107 A N 2.238 125.032 122.820 -0.044 0.000 2.067 107 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 107 A C 2.299 179.775 177.584 -0.179 0.000 1.158 107 A CA 1.423 53.418 52.037 -0.069 0.000 0.661 107 A CB -0.866 18.133 19.000 -0.002 0.000 0.801 107 A HN 0.761 nan 8.150 nan 0.000 0.452 108 S N -0.959 114.669 115.700 -0.120 0.000 2.593 108 S HA 0.328 4.798 4.470 -0.000 0.000 0.217 108 S C 0.462 174.961 174.600 -0.169 0.000 0.966 108 S CA -0.366 57.783 58.200 -0.085 0.000 0.914 108 S CB -0.526 62.615 63.200 -0.098 0.000 0.776 108 S HN 0.355 nan 8.310 nan 0.000 0.523 109 L N 1.674 122.798 121.223 -0.164 0.000 2.399 109 L HA 0.652 4.992 4.340 -0.000 0.000 0.266 109 L C 0.944 177.732 176.870 -0.136 0.000 1.114 109 L CA -0.669 54.086 54.840 -0.141 0.000 0.804 109 L CB 0.686 42.673 42.059 -0.119 0.000 1.146 109 L HN 0.231 nan 8.230 nan 0.000 0.451 113 G N 1.147 109.931 108.800 -0.026 0.000 2.254 113 G HA2 0.063 4.023 3.960 -0.000 0.000 0.225 113 G HA3 0.063 4.023 3.960 -0.000 0.000 0.225 113 G C 0.435 175.327 174.900 -0.014 0.000 1.003 113 G CA 0.349 45.441 45.100 -0.014 0.000 0.622 113 G HN 0.950 nan 8.290 nan 0.000 0.507 114 A N 0.702 123.493 122.820 -0.048 0.000 2.287 114 A HA 0.588 4.908 4.320 -0.000 0.000 0.273 114 A C 0.896 178.446 177.584 -0.057 0.000 1.091 114 A CA 0.829 52.823 52.037 -0.072 0.000 0.817 114 A CB 0.422 19.279 19.000 -0.239 0.000 1.069 114 A HN 0.818 nan 8.150 nan 0.000 0.492 115 D N -0.696 119.727 120.400 0.037 0.000 2.501 115 D HA 0.115 4.755 4.640 -0.000 0.000 0.226 115 D C 0.059 176.442 176.300 0.138 0.000 1.198 115 D CA 0.102 54.153 54.000 0.085 0.000 0.830 115 D CB -0.236 40.631 40.800 0.113 0.000 1.014 115 D HN 0.634 nan 8.370 nan 0.000 0.496 116 H N -2.608 116.469 119.070 0.013 0.000 3.064 116 H HA 0.497 5.053 4.556 -0.000 0.000 0.352 116 H C -3.172 172.147 175.328 -0.014 0.000 1.260 116 H CA -1.681 54.377 56.048 0.016 0.000 1.160 116 H CB 0.221 29.988 29.762 0.008 0.000 1.879 116 H HN -0.298 nan 8.280 nan 0.000 0.544 120 L N 1.539 122.493 121.223 -0.450 0.000 2.275 120 L HA -0.068 4.272 4.340 -0.000 0.000 0.215 120 L C 0.960 177.791 176.870 -0.064 0.000 1.119 120 L CA 1.149 55.877 54.840 -0.187 0.000 0.790 120 L CB -0.461 41.569 42.059 -0.048 0.000 0.919 120 L HN 0.285 nan 8.230 nan 0.000 0.443 121 D N -1.165 119.216 120.400 -0.032 0.000 2.369 121 D HA 0.071 4.711 4.640 -0.000 0.000 0.211 121 D C 0.500 176.949 176.300 0.248 0.000 1.077 121 D CA 0.016 54.085 54.000 0.115 0.000 0.842 121 D CB 0.271 41.179 40.800 0.179 0.000 0.947 121 D HN -0.056 nan 8.370 nan 0.000 0.509 122 F N 3.015 122.995 119.950 0.051 0.000 2.607 122 F HA 0.125 4.652 4.527 -0.000 0.000 0.374 122 F C -0.980 174.828 175.800 0.013 0.000 1.104 122 F CA -2.533 55.505 58.000 0.063 0.000 1.296 122 F CB -0.654 38.427 39.000 0.135 0.000 1.085 122 F HN -0.084 nan 8.300 nan 0.000 0.584 123 P HA 0.002 nan 4.420 nan 0.000 0.271 123 P C 0.607 177.898 177.300 -0.014 0.000 1.244 123 P CA -0.224 62.904 63.100 0.047 0.000 0.793 123 P CB 0.745 32.448 31.700 0.005 0.000 0.984 124 E N 0.051 120.222 120.200 -0.049 0.000 2.153 124 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 124 E C 1.831 178.328 176.600 -0.172 0.000 0.988 124 E CA 1.368 57.706 56.400 -0.103 0.000 0.811 124 E CB -0.097 29.560 29.700 -0.072 0.000 0.746 124 E HN 0.519 nan 8.360 nan 0.000 0.466 125 S N 0.195 115.811 115.700 -0.140 0.000 2.442 125 S HA -0.100 4.370 4.470 -0.000 0.000 0.236 125 S C 2.122 176.563 174.600 -0.266 0.000 1.007 125 S CA 0.772 58.873 58.200 -0.165 0.000 0.965 125 S CB -0.132 63.004 63.200 -0.106 0.000 0.773 125 S HN 0.333 nan 8.310 nan 0.000 0.504 126 A N 2.158 124.792 122.820 -0.310 0.000 1.948 126 A HA 0.150 4.470 4.320 -0.000 0.000 0.220 126 A C 2.475 179.546 177.584 -0.854 0.000 1.177 126 A CA 1.762 53.511 52.037 -0.480 0.000 0.636 126 A CB -1.434 17.388 19.000 -0.296 0.000 0.815 126 A HN 0.952 nan 8.150 nan 0.000 0.449 127 A N -0.953 121.313 122.820 -0.924 0.000 2.172 127 A HA 0.064 4.384 4.320 -0.000 0.000 0.216 127 A C 2.137 179.431 177.584 -0.484 0.000 1.154 127 A CA 1.598 53.046 52.037 -0.982 0.000 0.701 127 A CB -0.474 18.121 19.000 -0.676 0.000 0.789 127 A HN 0.418 nan 8.150 nan 0.000 0.465 128 S N 0.020 115.478 115.700 -0.403 0.000 2.528 128 S HA 0.045 4.515 4.470 -0.000 0.000 0.219 128 S C 0.587 175.007 174.600 -0.300 0.000 0.985 128 S CA -0.037 58.002 58.200 -0.267 0.000 0.914 128 S CB 0.001 63.088 63.200 -0.189 0.000 0.776 128 S HN 0.612 nan 8.310 nan 0.000 0.526 129 Q N 1.334 120.837 119.800 -0.495 0.000 2.293 129 Q HA 0.204 4.544 4.340 -0.000 0.000 0.251 129 Q C -2.053 173.556 176.000 -0.651 0.000 0.930 129 Q CA -1.937 53.493 55.803 -0.620 0.000 0.893 129 Q CB 0.190 28.286 28.738 -1.070 0.000 1.215 129 Q HN 0.059 nan 8.270 nan 0.000 0.425 130 P HA -0.122 nan 4.420 nan 0.000 0.225 130 P C 0.918 177.946 177.300 -0.454 0.000 1.148 130 P CA 1.120 64.079 63.100 -0.235 0.000 0.779 130 P CB -0.048 31.677 31.700 0.042 0.000 0.780 131 W N -2.467 118.347 121.300 -0.810 0.000 2.770 131 W HA 0.057 4.717 4.660 -0.000 0.000 0.256 131 W C 1.483 177.718 176.519 -0.474 0.000 1.291 131 W CA -0.158 56.414 57.345 -1.288 0.000 1.396 131 W CB -1.464 26.971 29.460 -1.707 0.000 1.114 131 W HN -0.026 nan 8.180 nan 0.000 0.637 132 Y N 2.927 122.748 120.300 -0.798 0.000 2.163 132 Y HA -0.240 4.310 4.550 -0.000 0.000 0.288 132 Y C 2.493 178.305 175.900 -0.146 0.000 1.136 132 Y CA 2.473 60.234 58.100 -0.565 0.000 1.147 132 Y CB -0.880 37.120 38.460 -0.767 0.000 0.987 132 Y HN -0.089 nan 8.280 nan 0.000 0.509 133 D N -0.617 119.739 120.400 -0.074 0.000 2.127 133 D HA -0.218 4.422 4.640 -0.000 0.000 0.190 133 D C 2.427 178.798 176.300 0.119 0.000 1.000 133 D CA 2.259 56.292 54.000 0.055 0.000 0.839 133 D CB -0.968 39.904 40.800 0.120 0.000 0.955 133 D HN 0.452 nan 8.370 nan 0.000 0.446 134 G N -0.055 108.830 108.800 0.142 0.000 2.440 134 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 134 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 134 G C 1.767 176.708 174.900 0.069 0.000 1.154 134 G CA 1.647 46.904 45.100 0.262 0.000 0.767 134 G HN 0.504 nan 8.290 nan 0.000 0.552 135 A N 0.528 123.356 122.820 0.014 0.000 1.883 135 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 135 A C 2.382 179.848 177.584 -0.196 0.000 1.186 135 A CA 1.842 53.862 52.037 -0.028 0.000 0.624 135 A CB -0.566 18.543 19.000 0.181 0.000 0.822 135 A HN 0.483 nan 8.150 nan 0.000 0.444 136 L N -1.465 119.488 121.223 -0.450 0.000 1.989 136 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 136 L C 2.301 178.865 176.870 -0.510 0.000 1.071 136 L CA 2.077 56.538 54.840 -0.631 0.000 0.749 136 L CB -0.934 40.636 42.059 -0.814 0.000 0.890 136 L HN 0.484 nan 8.230 nan 0.000 0.431 137 Y N -0.639 119.582 120.300 -0.132 0.000 2.352 137 Y HA -0.159 4.391 4.550 0.000 0.000 0.292 137 Y C 2.642 178.585 175.900 0.072 0.000 1.136 137 Y CA 1.275 59.423 58.100 0.081 0.000 1.227 137 Y CB -0.059 38.511 38.460 0.185 0.000 0.991 137 Y HN 0.370 nan 8.280 nan 0.000 0.545 138 Q N -1.464 118.380 119.800 0.073 0.000 2.245 138 Q HA -0.198 4.142 4.340 -0.000 0.000 0.201 138 Q C 1.743 177.801 176.000 0.096 0.000 0.955 138 Q CA 1.054 56.867 55.803 0.017 0.000 0.870 138 Q CB -0.255 28.381 28.738 -0.171 0.000 0.945 138 Q HN 0.617 nan 8.270 nan 0.000 0.461 139 Y N 0.298 120.541 120.300 -0.094 0.000 2.181 139 Y HA -0.282 4.268 4.550 -0.000 0.000 0.288 139 Y C 1.647 177.602 175.900 0.091 0.000 1.146 139 Y CA 1.402 59.468 58.100 -0.056 0.000 1.164 139 Y CB -0.363 37.947 38.460 -0.250 0.000 0.982 139 Y HN 0.041 nan 8.280 nan 0.000 0.515 140 Y N 0.978 121.245 120.300 -0.056 0.000 2.181 140 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 140 Y C 2.692 178.562 175.900 -0.049 0.000 1.146 140 Y CA 1.424 59.446 58.100 -0.129 0.000 1.164 140 Y CB -1.183 37.258 38.460 -0.031 0.000 0.982 140 Y HN 0.340 nan 8.280 nan 0.000 0.515 141 E N -0.604 119.720 120.200 0.207 0.000 2.085 141 E HA -0.313 4.037 4.350 -0.000 0.000 0.194 141 E C 2.196 178.831 176.600 0.058 0.000 0.994 141 E CA 1.539 58.026 56.400 0.145 0.000 0.801 141 E CB -0.545 29.255 29.700 0.165 0.000 0.743 141 E HN 0.620 nan 8.360 nan 0.000 0.453 142 Y N 1.051 121.298 120.300 -0.089 0.000 2.145 142 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 142 Y C 2.334 178.092 175.900 -0.238 0.000 1.145 142 Y CA 2.015 60.016 58.100 -0.164 0.000 1.148 142 Y CB -0.030 38.378 38.460 -0.086 0.000 0.981 142 Y HN 0.091 nan 8.280 nan 0.000 0.507 143 Q N -0.557 119.011 119.800 -0.387 0.000 2.084 143 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 143 Q C 2.154 177.947 176.000 -0.345 0.000 0.978 143 Q CA 1.850 57.372 55.803 -0.468 0.000 0.844 143 Q CB -0.479 28.046 28.738 -0.355 0.000 0.898 143 Q HN 0.626 nan 8.270 nan 0.000 0.426 144 F N 1.545 121.292 119.950 -0.337 0.000 2.126 144 F HA -0.220 4.307 4.527 0.000 0.000 0.299 144 F C 1.789 177.306 175.800 -0.472 0.000 1.096 144 F CA 1.267 59.074 58.000 -0.321 0.000 1.255 144 F CB -0.282 38.574 39.000 -0.240 0.000 0.997 144 F HN -0.037 nan 8.300 nan 0.000 0.479 145 L N 0.015 120.729 121.223 -0.849 0.000 2.081 145 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 145 L C 1.597 177.640 176.870 -1.378 0.000 1.080 145 L CA 1.069 55.024 54.840 -1.475 0.000 0.754 145 L CB -0.894 40.154 42.059 -1.685 0.000 0.893 145 L HN 0.285 nan 8.230 nan 0.000 0.433 149 A N 0.528 123.399 122.820 0.086 0.000 2.167 149 A HA 0.055 4.375 4.320 -0.000 0.000 0.214 149 A C 1.052 178.666 177.584 0.049 0.000 1.151 149 A CA 0.741 52.826 52.037 0.080 0.000 0.735 149 A CB 0.071 19.087 19.000 0.028 0.000 0.802 149 A HN 0.515 nan 8.150 nan 0.000 0.467 150 N N -0.311 118.424 118.700 0.059 0.000 2.235 150 N HA 0.218 4.958 4.740 -0.000 0.000 0.231 150 N C -0.811 174.735 175.510 0.060 0.000 1.177 150 N CA 0.257 53.330 53.050 0.037 0.000 0.874 150 N CB 1.391 39.893 38.487 0.024 0.000 1.097 150 N HN 0.160 nan 8.380 nan 0.000 0.518 151 V N 1.314 121.299 119.914 0.120 0.000 2.769 151 V HA 0.273 4.393 4.120 -0.000 0.000 0.312 151 V C 0.150 176.317 176.094 0.122 0.000 1.061 151 V CA -0.902 61.496 62.300 0.164 0.000 0.931 151 V CB 2.281 34.258 31.823 0.256 0.000 1.010 151 V HN 0.070 nan 8.190 nan 0.000 0.433 152 N N 4.657 123.408 118.700 0.085 0.000 3.243 152 N HA 0.084 4.824 4.740 -0.000 0.000 0.310 152 N C -0.270 175.285 175.510 0.076 0.000 1.313 152 N CA -0.111 52.936 53.050 -0.004 0.000 1.204 152 N CB 0.121 38.608 38.487 -0.000 0.000 1.483 152 N HN 0.767 nan 8.380 nan 0.000 0.553 153 W N 0.543 121.907 121.300 0.108 0.000 2.303 153 W HA 0.615 5.275 4.660 -0.000 0.000 0.334 153 W C -0.758 175.859 176.519 0.164 0.000 1.197 153 W CA -0.704 56.767 57.345 0.211 0.000 1.262 153 W CB 0.397 29.995 29.460 0.229 0.000 1.153 153 W HN -0.156 nan 8.180 nan 0.000 0.596 154 I N 2.222 123.083 120.570 0.485 0.000 2.533 154 I HA 0.457 4.627 4.170 -0.000 0.000 0.290 154 I C 0.286 176.727 176.117 0.541 0.000 1.056 154 I CA -0.855 60.627 61.300 0.304 0.000 1.057 154 I CB 2.273 40.349 38.000 0.127 0.000 1.240 154 I HN 0.639 nan 8.210 nan 0.000 0.423 155 G N 6.814 115.925 108.800 0.517 0.000 2.372 155 G HA2 0.781 4.741 3.960 -0.000 0.000 0.323 155 G HA3 0.781 4.741 3.960 -0.000 0.000 0.323 155 G C -0.847 174.193 174.900 0.233 0.000 1.152 155 G CA -0.379 44.987 45.100 0.444 0.000 0.906 155 G HN 0.474 nan 8.290 nan 0.000 0.460 156 I N 1.638 122.302 120.570 0.157 0.000 2.439 156 I HA 0.246 4.416 4.170 -0.000 0.000 0.285 156 I C -0.034 176.073 176.117 -0.018 0.000 1.021 156 I CA -0.557 60.766 61.300 0.038 0.000 1.091 156 I CB 2.115 40.107 38.000 -0.014 0.000 1.242 156 I HN 0.271 nan 8.210 nan 0.000 0.439 157 S N 7.417 123.078 115.700 -0.065 0.000 2.525 157 S HA 0.482 4.952 4.470 -0.000 0.000 0.278 157 S C -2.322 172.169 174.600 -0.182 0.000 1.234 157 S CA -1.142 56.989 58.200 -0.115 0.000 1.058 157 S CB 1.235 64.359 63.200 -0.128 0.000 0.983 157 S HN 0.375 nan 8.310 nan 0.000 0.495 158 P HA 0.256 nan 4.420 nan 0.000 0.274 158 P C -0.294 176.884 177.300 -0.204 0.000 1.246 158 P CA -0.483 62.395 63.100 -0.369 0.000 0.795 158 P CB 0.393 31.703 31.700 -0.650 0.000 1.006 159 S N 0.114 115.716 115.700 -0.163 0.000 2.658 159 S HA -0.077 4.393 4.470 -0.000 0.000 0.249 159 S C 1.556 176.122 174.600 -0.056 0.000 1.363 159 S CA -0.117 58.027 58.200 -0.093 0.000 0.964 159 S CB -0.198 62.956 63.200 -0.077 0.000 0.973 159 S HN 0.642 nan 8.310 nan 0.000 0.588 160 E N 0.474 120.657 120.200 -0.029 0.000 2.085 160 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 160 E C 0.417 177.042 176.600 0.043 0.000 0.994 160 E CA 1.204 57.600 56.400 -0.008 0.000 0.801 160 E CB -0.055 29.637 29.700 -0.014 0.000 0.743 160 E HN 0.629 nan 8.360 nan 0.000 0.453 161 A N 0.014 122.886 122.820 0.087 0.000 2.317 161 A HA 0.472 4.792 4.320 -0.000 0.000 0.327 161 A C -1.023 176.702 177.584 0.235 0.000 1.178 161 A CA -0.531 51.595 52.037 0.148 0.000 0.817 161 A CB 0.844 19.934 19.000 0.149 0.000 1.189 161 A HN 0.351 nan 8.150 nan 0.000 0.489 162 F N 4.532 124.505 119.950 0.039 0.000 2.542 162 F HA 0.368 4.895 4.527 0.000 0.000 0.323 162 F C -2.313 173.494 175.800 0.011 0.000 1.411 162 F CA -2.984 55.036 58.000 0.032 0.000 1.124 162 F CB 0.584 39.601 39.000 0.029 0.000 1.331 162 F HN 0.366 nan 8.300 nan 0.000 0.560 163 P HA 0.081 nan 4.420 nan 0.000 0.272 163 P C -0.021 177.237 177.300 -0.071 0.000 1.223 163 P CA 0.013 63.109 63.100 -0.006 0.000 0.784 163 P CB 1.168 32.870 31.700 0.003 0.000 0.923 164 S N 0.244 115.875 115.700 -0.115 0.000 2.549 164 S HA 0.534 5.004 4.470 -0.000 0.000 0.283 164 S C 0.227 174.797 174.600 -0.051 0.000 1.320 164 S CA 0.606 58.739 58.200 -0.112 0.000 1.058 164 S CB -0.796 62.339 63.200 -0.109 0.000 0.882 164 S HN 0.863 nan 8.310 nan 0.000 0.498 165 G N 3.920 112.703 108.800 -0.029 0.000 2.338 165 G HA2 0.431 4.391 3.960 -0.000 0.000 0.295 165 G HA3 0.431 4.391 3.960 -0.000 0.000 0.295 165 G C -3.511 171.398 174.900 0.015 0.000 1.461 165 G CA -0.879 44.218 45.100 -0.005 0.000 0.817 165 G HN 0.561 nan 8.290 nan 0.000 0.556 166 P HA 0.486 nan 4.420 nan 0.000 0.274 166 P C 0.198 177.527 177.300 0.049 0.000 1.246 166 P CA 0.048 63.164 63.100 0.026 0.000 0.795 166 P CB 1.165 32.876 31.700 0.018 0.000 1.006 167 A N 1.387 124.240 122.820 0.055 0.000 2.477 167 A HA 0.386 4.706 4.320 -0.000 0.000 0.246 167 A C 1.243 178.868 177.584 0.068 0.000 1.078 167 A CA 0.674 52.757 52.037 0.076 0.000 0.770 167 A CB -0.574 18.473 19.000 0.078 0.000 1.011 167 A HN 0.708 nan 8.150 nan 0.000 0.494 168 T N -0.712 113.891 114.554 0.082 0.000 3.447 168 T HA 0.511 4.860 4.350 -0.000 0.000 0.218 168 T C 0.583 175.317 174.700 0.057 0.000 0.972 168 T CA 0.645 62.782 62.100 0.061 0.000 1.264 168 T CB 0.118 69.020 68.868 0.058 0.000 1.284 168 T HN 0.687 nan 8.240 nan 0.000 0.361 169 S N 0.172 115.911 115.700 0.065 0.000 2.596 169 S HA 0.703 5.172 4.470 -0.000 0.000 0.270 169 S C -2.011 172.643 174.600 0.089 0.000 1.155 169 S CA -0.993 57.220 58.200 0.023 0.000 0.827 169 S CB 1.609 64.778 63.200 -0.052 0.000 1.130 169 S HN 0.756 nan 8.310 nan 0.000 0.467 170 Y N -1.372 118.937 120.300 0.016 0.000 2.602 170 Y HA 0.918 5.468 4.550 -0.000 0.000 0.342 170 Y C -1.166 174.733 175.900 -0.001 0.000 1.029 170 Y CA -1.264 56.841 58.100 0.009 0.000 1.080 170 Y CB 0.568 39.033 38.460 0.008 0.000 1.284 170 Y HN 0.335 nan 8.280 nan 0.000 0.485 171 V N 2.226 122.218 119.914 0.129 0.000 2.495 171 V HA 0.825 4.944 4.120 -0.000 0.000 0.298 171 V C -0.161 176.044 176.094 0.185 0.000 1.031 171 V CA -0.610 61.727 62.300 0.061 0.000 0.871 171 V CB 1.077 32.909 31.823 0.016 0.000 0.988 171 V HN 1.095 nan 8.190 nan 0.000 0.432 172 A N 3.311 126.230 122.820 0.164 0.000 2.325 172 A HA 0.973 5.293 4.320 -0.000 0.000 0.333 172 A C 0.299 177.924 177.584 0.068 0.000 1.155 172 A CA 0.159 52.290 52.037 0.157 0.000 0.814 172 A CB 1.526 20.654 19.000 0.214 0.000 1.206 172 A HN 1.086 nan 8.150 nan 0.000 0.482 173 G N 0.148 108.973 108.800 0.042 0.000 3.222 173 G HA2 0.548 4.508 3.960 -0.000 0.000 0.263 173 G HA3 0.548 4.508 3.960 -0.000 0.000 0.263 173 G C -0.015 174.897 174.900 0.020 0.000 1.312 173 G CA -0.395 44.718 45.100 0.021 0.000 0.934 173 G HN 0.627 nan 8.290 nan 0.000 0.577 174 K N -1.018 119.390 120.400 0.013 0.000 2.409 174 K HA 0.281 4.601 4.320 -0.000 0.000 0.237 174 K C 0.493 177.099 176.600 0.009 0.000 1.083 174 K CA 0.363 56.663 56.287 0.022 0.000 0.914 174 K CB 0.574 33.092 32.500 0.029 0.000 1.300 174 K HN 0.240 nan 8.250 nan 0.000 0.454 175 D N 0.182 120.583 120.400 0.003 0.000 2.500 175 D HA 0.119 4.759 4.640 -0.000 0.000 0.217 175 D C -0.597 175.678 176.300 -0.042 0.000 1.159 175 D CA 0.318 54.310 54.000 -0.014 0.000 0.828 175 D CB 1.280 42.097 40.800 0.027 0.000 1.039 175 D HN 0.102 nan 8.370 nan 0.000 0.512 176 T N 1.389 115.920 114.554 -0.037 0.000 2.829 176 T HA 0.291 4.641 4.350 -0.000 0.000 0.280 176 T C -0.018 174.651 174.700 -0.052 0.000 0.999 176 T CA -0.617 61.455 62.100 -0.048 0.000 0.983 176 T CB 2.277 71.124 68.868 -0.035 0.000 0.968 176 T HN -0.110 nan 8.240 nan 0.000 0.446 177 L N 3.899 125.086 121.223 -0.060 0.000 2.615 177 L HA 0.158 4.498 4.340 -0.000 0.000 0.284 177 L C -0.671 176.169 176.870 -0.050 0.000 1.237 177 L CA 0.607 55.411 54.840 -0.058 0.000 0.905 177 L CB -0.096 41.930 42.059 -0.055 0.000 1.149 177 L HN 0.526 nan 8.230 nan 0.000 0.499 178 L N 5.746 126.936 121.223 -0.055 0.000 2.309 178 L HA 0.574 4.914 4.340 -0.000 0.000 0.282 178 L C -0.620 176.207 176.870 -0.071 0.000 1.036 178 L CA -0.864 53.944 54.840 -0.054 0.000 0.806 178 L CB 1.637 43.666 42.059 -0.049 0.000 1.220 178 L HN 0.304 nan 8.230 nan 0.000 0.429 179 V N 1.686 121.562 119.914 -0.063 0.000 2.588 179 V HA 0.576 4.696 4.120 -0.000 0.000 0.304 179 V C 0.591 176.643 176.094 -0.071 0.000 1.042 179 V CA -0.541 61.717 62.300 -0.070 0.000 0.877 179 V CB 1.615 33.412 31.823 -0.042 0.000 0.996 179 V HN 0.903 nan 8.190 nan 0.000 0.425 180 G N 1.684 110.423 108.800 -0.100 0.000 2.525 180 G HA2 0.316 4.276 3.960 -0.000 0.000 0.287 180 G HA3 0.316 4.276 3.960 -0.000 0.000 0.287 180 G C 0.539 175.424 174.900 -0.026 0.000 1.350 180 G CA -0.084 44.973 45.100 -0.071 0.000 1.039 180 G HN 0.802 nan 8.290 nan 0.000 0.513 181 E N -0.646 119.551 120.200 -0.005 0.000 2.418 181 E HA -0.110 4.240 4.350 -0.000 0.000 0.197 181 E C 1.250 177.862 176.600 0.020 0.000 1.026 181 E CA 1.133 57.537 56.400 0.007 0.000 0.862 181 E CB 0.070 29.776 29.700 0.010 0.000 0.799 181 E HN 0.516 nan 8.360 nan 0.000 0.518 182 D N -1.104 119.319 120.400 0.038 0.000 2.349 182 D HA 0.033 4.673 4.640 -0.000 0.000 0.224 182 D C 1.316 177.643 176.300 0.044 0.000 1.029 182 D CA 0.751 54.784 54.000 0.055 0.000 0.879 182 D CB 0.033 40.897 40.800 0.106 0.000 0.906 182 D HN 0.233 nan 8.370 nan 0.000 0.528 183 G N -0.347 108.466 108.800 0.023 0.000 2.159 183 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.256 183 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.256 183 G C 0.064 174.974 174.900 0.017 0.000 0.977 183 G CA 0.319 45.428 45.100 0.014 0.000 0.652 183 G HN 0.498 nan 8.290 nan 0.000 0.531 184 Q N -0.473 119.345 119.800 0.030 0.000 2.306 184 Q HA 0.699 5.039 4.340 -0.000 0.000 0.269 184 Q C -0.322 175.638 176.000 -0.066 0.000 1.053 184 Q CA -0.321 55.514 55.803 0.053 0.000 0.879 184 Q CB 1.978 30.849 28.738 0.223 0.000 1.344 184 Q HN 0.261 nan 8.270 nan 0.000 0.464 185 S N 0.826 116.501 115.700 -0.041 0.000 2.733 185 S HA 0.506 4.976 4.470 -0.000 0.000 0.307 185 S C -1.765 172.800 174.600 -0.058 0.000 1.127 185 S CA -0.565 57.560 58.200 -0.126 0.000 1.097 185 S CB 0.017 63.180 63.200 -0.062 0.000 1.003 185 S HN 0.671 nan 8.310 nan 0.000 0.477 186 H N 1.517 120.597 119.070 0.017 0.000 3.046 186 H HA 0.783 5.339 4.556 -0.000 0.000 0.361 186 H C -1.364 173.991 175.328 0.045 0.000 1.235 186 H CA -0.964 55.106 56.048 0.037 0.000 1.146 186 H CB 0.789 30.579 29.762 0.047 0.000 1.859 186 H HN 0.465 nan 8.280 nan 0.000 0.548 187 I N 1.764 122.467 120.570 0.223 0.000 2.569 187 I HA 0.474 4.644 4.170 -0.000 0.000 0.290 187 I C -0.369 175.942 176.117 0.324 0.000 1.088 187 I CA -0.175 61.239 61.300 0.190 0.000 1.047 187 I CB 2.284 40.286 38.000 0.002 0.000 1.237 187 I HN 1.063 nan 8.210 nan 0.000 0.421 188 T N 1.577 116.293 114.554 0.269 0.000 2.882 188 T HA 0.155 4.505 4.350 -0.000 0.000 0.287 188 T C 1.133 176.022 174.700 0.315 0.000 1.014 188 T CA 0.355 62.596 62.100 0.236 0.000 1.049 188 T CB 1.295 70.242 68.868 0.130 0.000 1.001 188 T HN 0.761 nan 8.240 nan 0.000 0.525 189 T N 1.388 116.033 114.554 0.150 0.000 2.737 189 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 189 T C 2.106 176.880 174.700 0.123 0.000 1.040 189 T CA 2.306 64.456 62.100 0.084 0.000 1.142 189 T CB -1.252 67.515 68.868 -0.167 0.000 0.861 189 T HN 0.848 nan 8.240 nan 0.000 0.456 190 G N 1.735 110.588 108.800 0.088 0.000 2.402 190 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.216 190 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.216 190 G C 1.105 176.065 174.900 0.100 0.000 1.162 190 G CA 0.035 45.181 45.100 0.077 0.000 0.777 190 G HN 0.445 nan 8.290 nan 0.000 0.539 194 L N 0.639 121.882 121.223 0.034 0.000 1.990 194 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 194 L C 3.054 179.926 176.870 0.004 0.000 1.072 194 L CA 1.986 56.877 54.840 0.085 0.000 0.755 194 L CB -0.619 41.577 42.059 0.228 0.000 0.889 194 L HN 0.579 nan 8.230 nan 0.000 0.432 195 A N 0.022 122.657 122.820 -0.309 0.000 1.902 195 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 195 A C 2.174 179.635 177.584 -0.205 0.000 1.181 195 A CA 1.562 53.245 52.037 -0.590 0.000 0.623 195 A CB -0.616 17.807 19.000 -0.961 0.000 0.818 195 A HN 0.374 nan 8.150 nan 0.000 0.443 196 I N -0.486 120.004 120.570 -0.132 0.000 2.202 196 I HA -0.193 3.976 4.170 -0.000 0.000 0.242 196 I C 2.229 178.323 176.117 -0.039 0.000 1.091 196 I CA 0.738 61.999 61.300 -0.064 0.000 1.368 196 I CB -0.199 37.777 38.000 -0.039 0.000 1.058 196 I HN 0.218 nan 8.210 nan 0.000 0.410 197 L N 0.244 121.453 121.223 -0.024 0.000 2.141 197 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 197 L C 2.079 178.946 176.870 -0.005 0.000 1.094 197 L CA 1.787 56.618 54.840 -0.015 0.000 0.763 197 L CB -1.332 40.740 42.059 0.021 0.000 0.908 197 L HN 0.270 nan 8.230 nan 0.000 0.437 198 D N -0.608 119.805 120.400 0.022 0.000 2.123 198 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 198 D C 2.286 178.607 176.300 0.036 0.000 0.992 198 D CA 0.914 54.937 54.000 0.038 0.000 0.833 198 D CB 0.112 40.996 40.800 0.140 0.000 0.954 198 D HN 0.252 nan 8.370 nan 0.000 0.455 199 Q N -0.248 119.568 119.800 0.026 0.000 2.119 199 Q HA -0.058 4.281 4.340 -0.000 0.000 0.201 199 Q C 2.240 178.251 176.000 0.019 0.000 0.972 199 Q CA 0.373 56.194 55.803 0.031 0.000 0.847 199 Q CB -0.298 28.448 28.738 0.013 0.000 0.903 199 Q HN 0.257 nan 8.270 nan 0.000 0.433 200 L N 1.209 122.424 121.223 -0.014 0.000 2.046 200 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 200 L C 2.059 178.915 176.870 -0.022 0.000 1.077 200 L CA 1.764 56.576 54.840 -0.046 0.000 0.747 200 L CB -0.744 41.246 42.059 -0.116 0.000 0.896 200 L HN 0.260 nan 8.230 nan 0.000 0.432 201 E N -1.954 118.245 120.200 -0.002 0.000 2.112 201 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 201 E C 0.157 176.927 176.600 0.283 0.000 0.979 201 E CA 0.591 57.031 56.400 0.066 0.000 0.814 201 E CB 0.108 29.798 29.700 -0.017 0.000 0.762 201 E HN 0.582 nan 8.360 nan 0.000 0.460 202 H N 0.315 119.395 119.070 0.016 0.000 2.607 202 H HA 0.213 4.769 4.556 -0.000 0.000 0.248 202 H C -2.529 172.803 175.328 0.006 0.000 1.355 202 H CA -2.328 53.728 56.048 0.014 0.000 1.524 202 H CB 1.100 30.876 29.762 0.023 0.000 1.563 202 H HN 0.006 nan 8.280 nan 0.000 0.509 203 P HA -0.031 nan 4.420 nan 0.000 0.271 203 P C 0.817 178.131 177.300 0.023 0.000 1.226 203 P CA 0.253 63.376 63.100 0.038 0.000 0.765 203 P CB 1.442 33.142 31.700 0.001 0.000 0.835 204 T N 0.832 115.400 114.554 0.023 0.000 2.975 204 T HA 0.297 4.647 4.350 -0.000 0.000 0.261 204 T C 0.894 175.584 174.700 -0.016 0.000 0.984 204 T CA 0.547 62.652 62.100 0.008 0.000 0.911 204 T CB 0.025 68.914 68.868 0.035 0.000 1.127 204 T HN 0.263 nan 8.240 nan 0.000 0.514 205 A N 1.096 123.902 122.820 -0.024 0.000 2.637 205 A HA 0.534 4.854 4.320 -0.000 0.000 0.293 205 A C 0.263 177.768 177.584 -0.131 0.000 1.216 205 A CA -0.502 51.507 52.037 -0.048 0.000 0.956 205 A CB -0.519 18.479 19.000 -0.003 0.000 1.174 205 A HN 0.562 nan 8.150 nan 0.000 0.525 206 I N 0.664 121.137 120.570 -0.162 0.000 2.683 206 I HA -0.012 4.158 4.170 -0.000 0.000 0.286 206 I C 0.813 176.635 176.117 -0.491 0.000 1.175 206 I CA 0.236 61.366 61.300 -0.284 0.000 1.429 206 I CB 0.266 38.145 38.000 -0.203 0.000 1.371 206 I HN 0.532 nan 8.210 nan 0.000 0.569 207 R N 2.375 122.270 120.500 -1.009 0.000 3.525 207 R HA -0.212 4.128 4.340 -0.000 0.000 0.276 207 R C -0.796 174.953 176.300 -0.917 0.000 1.116 207 R CA 0.572 55.715 56.100 -1.596 0.000 0.745 207 R CB -1.294 28.534 30.300 -0.786 0.000 1.185 207 R HN 0.632 nan 8.270 nan 0.000 0.454 208 D N -1.000 119.023 120.400 -0.628 0.000 2.579 208 D HA 0.386 5.026 4.640 -0.000 0.000 0.257 208 D C -1.206 175.186 176.300 0.153 0.000 1.176 208 D CA -0.749 53.192 54.000 -0.099 0.000 0.914 208 D CB 1.348 42.108 40.800 -0.066 0.000 1.431 208 D HN 0.017 nan 8.370 nan 0.000 0.454 209 R N 1.751 122.399 120.500 0.246 0.000 2.480 209 R HA 0.497 4.837 4.340 -0.000 0.000 0.306 209 R C -0.682 175.689 176.300 0.118 0.000 0.958 209 R CA -0.512 55.739 56.100 0.252 0.000 0.861 209 R CB 0.416 30.919 30.300 0.338 0.000 1.171 209 R HN 0.631 nan 8.270 nan 0.000 0.445 210 I N 0.727 121.342 120.570 0.076 0.000 2.863 210 I HA 0.627 4.797 4.170 -0.000 0.000 0.311 210 I C -0.741 175.371 176.117 -0.008 0.000 1.026 210 I CA -1.116 60.204 61.300 0.032 0.000 1.077 210 I CB 2.046 40.065 38.000 0.033 0.000 1.262 210 I HN 0.259 nan 8.210 nan 0.000 0.461 211 V N 4.491 124.393 119.914 -0.020 0.000 2.769 211 V HA 0.797 4.917 4.120 -0.000 0.000 0.312 211 V C -0.687 175.385 176.094 -0.037 0.000 1.061 211 V CA -0.404 61.865 62.300 -0.053 0.000 0.931 211 V CB 2.048 33.834 31.823 -0.060 0.000 1.010 211 V HN 0.783 nan 8.190 nan 0.000 0.433 212 V N 4.349 124.219 119.914 -0.073 0.000 2.789 212 V HA 0.854 4.974 4.120 -0.000 0.000 0.311 212 V C -0.712 175.358 176.094 -0.039 0.000 1.073 212 V CA -0.863 61.416 62.300 -0.035 0.000 0.921 212 V CB 1.653 33.387 31.823 -0.148 0.000 1.009 212 V HN 1.210 nan 8.190 nan 0.000 0.426 213 R N 0.961 121.472 120.500 0.020 0.000 2.888 213 R HA 0.673 5.013 4.340 -0.000 0.000 0.266 213 R C -1.180 175.155 176.300 0.058 0.000 1.020 213 R CA -0.793 55.299 56.100 -0.014 0.000 0.963 213 R CB 1.409 31.658 30.300 -0.086 0.000 1.197 213 R HN 0.597 nan 8.270 nan 0.000 0.481 214 D N 1.046 121.477 120.400 0.053 0.000 2.455 214 D HA 0.137 4.777 4.640 -0.000 0.000 0.241 214 D C 0.194 176.534 176.300 0.067 0.000 1.138 214 D CA 0.517 54.591 54.000 0.123 0.000 0.877 214 D CB 1.110 42.053 40.800 0.238 0.000 1.187 214 D HN 0.668 nan 8.370 nan 0.000 0.451 215 A N 3.142 126.006 122.820 0.074 0.000 2.406 215 A HA 0.085 4.405 4.320 -0.000 0.000 0.243 215 A C 0.557 178.165 177.584 0.039 0.000 1.082 215 A CA -0.325 51.730 52.037 0.030 0.000 0.786 215 A CB 0.363 19.363 19.000 0.000 0.000 1.029 215 A HN 0.439 nan 8.150 nan 0.000 0.495 216 D N 0.000 120.412 120.400 0.020 0.000 6.856 216 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 216 D CA 0.000 54.017 54.000 0.028 0.000 0.868 216 D CB 0.000 40.808 40.800 0.013 0.000 0.688 216 D HN 0.000 nan 8.370 nan 0.000 0.683