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 2wdo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSIIGVGIDV AEVERFGAAL ERTPALAGRL FLESELLLPG GERRGVASLA DATA SEQUENCE ARFAAKEALA KALGAPAGLL WTDAEVWVEA GGRPRLRVTG TVAARAAELG DATA SEQUENCE VASWHVSLSH DAGIASAVVI AEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 S N 0.703 116.380 115.700 -0.039 0.000 2.667 2 S HA 0.807 5.270 4.470 -0.012 0.000 0.292 2 S C -0.703 173.866 174.600 -0.053 0.000 1.126 2 S CA -0.982 57.194 58.200 -0.040 0.000 0.881 2 S CB 1.586 64.764 63.200 -0.036 0.000 1.132 2 S HN 0.646 nan 8.310 nan 0.000 0.492 3 I N 1.540 122.080 120.570 -0.050 0.000 2.556 3 I HA 0.150 4.312 4.170 -0.012 0.000 0.284 3 I C 0.565 176.643 176.117 -0.064 0.000 1.114 3 I CA -0.051 61.213 61.300 -0.059 0.000 1.418 3 I CB 0.332 38.304 38.000 -0.047 0.000 1.394 3 I HN 0.653 nan 8.210 nan 0.000 0.552 4 I N 4.458 124.974 120.570 -0.090 0.000 3.526 4 I HA 0.273 4.435 4.170 -0.012 0.000 0.294 4 I C 1.021 177.098 176.117 -0.067 0.000 1.229 4 I CA 0.126 61.375 61.300 -0.084 0.000 1.408 4 I CB 0.365 38.297 38.000 -0.114 0.000 1.127 4 I HN 0.692 nan 8.210 nan 0.000 0.439 5 G N 0.198 108.955 108.800 -0.071 0.000 2.632 5 G HA2 0.509 4.462 3.960 -0.012 0.000 0.292 5 G HA3 0.509 4.462 3.960 -0.012 0.000 0.292 5 G C -2.121 172.773 174.900 -0.009 0.000 1.465 5 G CA -0.307 44.775 45.100 -0.029 0.000 0.824 5 G HN -0.227 nan 8.290 nan 0.000 0.509 6 V N -0.318 119.604 119.914 0.013 0.000 2.876 6 V HA 0.978 5.091 4.120 -0.012 0.000 0.312 6 V C 0.108 176.227 176.094 0.042 0.000 1.085 6 V CA 0.268 62.587 62.300 0.031 0.000 0.945 6 V CB 2.106 33.939 31.823 0.016 0.000 1.017 6 V HN 1.622 nan 8.190 nan 0.000 0.428 7 G N 4.759 113.593 108.800 0.057 0.000 2.591 7 G HA2 0.732 4.684 3.960 -0.012 0.000 0.306 7 G HA3 0.732 4.684 3.960 -0.012 0.000 0.306 7 G C -1.761 173.161 174.900 0.037 0.000 1.334 7 G CA -0.524 44.604 45.100 0.045 0.000 0.981 7 G HN 0.895 nan 8.290 nan 0.000 0.491 8 I N 0.492 121.076 120.570 0.024 0.000 2.785 8 I HA 0.707 4.869 4.170 -0.012 0.000 0.302 8 I C -1.790 174.334 176.117 0.012 0.000 1.069 8 I CA -0.903 60.409 61.300 0.019 0.000 1.045 8 I CB 2.725 40.736 38.000 0.018 0.000 1.236 8 I HN 0.505 nan 8.210 nan 0.000 0.429 9 D N 4.311 124.716 120.400 0.009 0.000 2.927 9 D HA 0.549 5.181 4.640 -0.012 0.000 0.219 9 D C -1.797 174.513 176.300 0.017 0.000 1.248 9 D CA -0.132 53.871 54.000 0.005 0.000 0.861 9 D CB 2.441 43.224 40.800 -0.028 0.000 1.677 9 D HN 0.183 nan 8.370 nan 0.000 0.511 10 V N 2.045 121.978 119.914 0.031 0.000 2.483 10 V HA 0.868 4.981 4.120 -0.012 0.000 0.297 10 V C -0.281 175.849 176.094 0.060 0.000 1.027 10 V CA -0.651 61.673 62.300 0.040 0.000 0.855 10 V CB 1.283 33.128 31.823 0.037 0.000 0.995 10 V HN 0.743 nan 8.190 nan 0.000 0.424 11 A N 3.800 126.659 122.820 0.065 0.000 2.365 11 A HA 0.790 5.102 4.320 -0.012 0.000 0.318 11 A C -0.322 177.305 177.584 0.072 0.000 1.091 11 A CA -0.716 51.376 52.037 0.092 0.000 0.763 11 A CB 0.933 20.001 19.000 0.114 0.000 1.248 11 A HN 0.822 nan 8.150 nan 0.000 0.442 12 E N 1.771 122.024 120.200 0.088 0.000 2.223 12 E HA 0.229 4.572 4.350 -0.012 0.000 0.282 12 E C 0.618 177.276 176.600 0.097 0.000 1.046 12 E CA -0.495 55.952 56.400 0.077 0.000 0.857 12 E CB 1.321 31.063 29.700 0.070 0.000 1.055 12 E HN 0.397 nan 8.360 nan 0.000 0.409 13 V N 3.523 123.485 119.914 0.079 0.000 2.295 13 V HA -0.292 3.821 4.120 -0.012 0.000 0.246 13 V C 2.267 178.431 176.094 0.117 0.000 1.049 13 V CA 1.954 64.314 62.300 0.099 0.000 1.024 13 V CB -0.460 31.397 31.823 0.056 0.000 0.648 13 V HN 0.789 nan 8.190 nan 0.000 0.447 14 E N 0.324 120.566 120.200 0.069 0.000 2.049 14 E HA -0.319 4.024 4.350 -0.012 0.000 0.198 14 E C 2.479 179.100 176.600 0.035 0.000 1.007 14 E CA 2.003 58.428 56.400 0.042 0.000 0.809 14 E CB -0.151 29.566 29.700 0.028 0.000 0.749 14 E HN 0.467 nan 8.360 nan 0.000 0.450 15 R N -0.552 119.978 120.500 0.050 0.000 2.091 15 R HA -0.192 4.141 4.340 -0.012 0.000 0.238 15 R C 2.372 178.685 176.300 0.022 0.000 1.136 15 R CA 1.756 57.877 56.100 0.034 0.000 0.959 15 R CB -0.465 29.868 30.300 0.055 0.000 0.856 15 R HN 0.226 nan 8.270 nan 0.000 0.437 16 F N 0.409 120.310 119.950 -0.082 0.000 2.113 16 F HA 0.020 4.541 4.527 -0.010 0.000 0.297 16 F C 2.031 177.752 175.800 -0.133 0.000 1.103 16 F CA 1.873 59.784 58.000 -0.149 0.000 1.248 16 F CB -0.783 38.130 39.000 -0.144 0.000 0.999 16 F HN 0.093 nan 8.300 nan 0.000 0.475 17 G N -0.229 108.502 108.800 -0.115 0.000 2.442 17 G HA2 -0.244 3.709 3.960 -0.012 0.000 0.219 17 G HA3 -0.244 3.709 3.960 -0.012 0.000 0.219 17 G C 1.800 176.577 174.900 -0.205 0.000 1.141 17 G CA 0.810 45.802 45.100 -0.181 0.000 0.763 17 G HN 0.617 nan 8.290 nan 0.000 0.554 18 A N 1.107 123.839 122.820 -0.147 0.000 1.930 18 A HA 0.318 4.631 4.320 -0.012 0.000 0.217 18 A C 2.813 180.292 177.584 -0.174 0.000 1.175 18 A CA 2.083 54.045 52.037 -0.126 0.000 0.627 18 A CB -0.722 18.233 19.000 -0.076 0.000 0.815 18 A HN 0.754 nan 8.150 nan 0.000 0.443 19 A N -0.065 122.608 122.820 -0.244 0.000 1.902 19 A HA -0.069 4.244 4.320 -0.012 0.000 0.217 19 A C 2.151 179.536 177.584 -0.332 0.000 1.181 19 A CA 1.534 53.398 52.037 -0.288 0.000 0.623 19 A CB -0.614 18.168 19.000 -0.363 0.000 0.818 19 A HN 0.480 nan 8.150 nan 0.000 0.443 20 L N -1.061 119.895 121.223 -0.444 0.000 2.093 20 L HA -0.169 4.164 4.340 -0.012 0.000 0.208 20 L C 2.645 179.388 176.870 -0.211 0.000 1.085 20 L CA 1.686 56.310 54.840 -0.359 0.000 0.755 20 L CB -0.441 41.372 42.059 -0.409 0.000 0.904 20 L HN 0.443 nan 8.230 nan 0.000 0.435 21 E N 0.641 120.733 120.200 -0.180 0.000 2.107 21 E HA -0.209 4.133 4.350 -0.012 0.000 0.191 21 E C 2.231 178.770 176.600 -0.101 0.000 0.982 21 E CA 1.042 57.371 56.400 -0.119 0.000 0.809 21 E CB -0.015 29.626 29.700 -0.099 0.000 0.756 21 E HN 0.172 nan 8.360 nan 0.000 0.459 22 R N -0.937 119.496 120.500 -0.112 0.000 2.115 22 R HA 0.011 4.343 4.340 -0.012 0.000 0.230 22 R C -0.105 176.146 176.300 -0.082 0.000 1.111 22 R CA 1.527 57.574 56.100 -0.089 0.000 0.976 22 R CB 0.130 30.377 30.300 -0.089 0.000 0.870 22 R HN 0.003 nan 8.270 nan 0.000 0.445 23 T N 1.239 115.732 114.554 -0.101 0.000 3.077 23 T HA 0.235 4.578 4.350 -0.012 0.000 0.359 23 T C -2.316 172.332 174.700 -0.086 0.000 1.108 23 T CA -1.312 60.736 62.100 -0.085 0.000 1.170 23 T CB 1.927 70.740 68.868 -0.091 0.000 1.045 23 T HN 0.005 nan 8.240 nan 0.000 0.505 24 P HA -0.127 nan 4.420 nan 0.000 0.216 24 P C 1.485 178.755 177.300 -0.050 0.000 1.150 24 P CA 0.766 63.832 63.100 -0.057 0.000 0.843 24 P CB 0.179 31.854 31.700 -0.041 0.000 0.787 25 A N -1.265 121.529 122.820 -0.043 0.000 2.172 25 A HA -0.123 4.190 4.320 -0.012 0.000 0.216 25 A C 1.999 179.556 177.584 -0.046 0.000 1.154 25 A CA 0.787 52.804 52.037 -0.032 0.000 0.701 25 A CB -1.414 17.572 19.000 -0.023 0.000 0.789 25 A HN 0.129 nan 8.150 nan 0.000 0.465 26 L N -0.139 121.036 121.223 -0.081 0.000 2.017 26 L HA -0.109 4.223 4.340 -0.012 0.000 0.208 26 L C 2.685 179.490 176.870 -0.109 0.000 1.073 26 L CA 2.182 56.946 54.840 -0.127 0.000 0.745 26 L CB -0.894 41.048 42.059 -0.196 0.000 0.894 26 L HN 0.346 nan 8.230 nan 0.000 0.432 27 A N -0.636 122.158 122.820 -0.044 0.000 1.908 27 A HA -0.144 4.169 4.320 -0.012 0.000 0.218 27 A C 2.296 179.969 177.584 0.149 0.000 1.181 27 A CA 1.736 53.843 52.037 0.116 0.000 0.627 27 A CB -1.579 17.481 19.000 0.101 0.000 0.818 27 A HN 0.539 nan 8.150 nan 0.000 0.445 28 G N -1.166 107.673 108.800 0.066 0.000 2.534 28 G HA2 -0.131 3.822 3.960 -0.012 0.000 0.217 28 G HA3 -0.131 3.822 3.960 -0.012 0.000 0.217 28 G C 1.616 176.539 174.900 0.040 0.000 1.128 28 G CA 0.868 46.009 45.100 0.069 0.000 0.784 28 G HN 0.591 nan 8.290 nan 0.000 0.542 29 R N -0.300 120.192 120.500 -0.012 0.000 2.093 29 R HA 0.213 4.546 4.340 -0.012 0.000 0.224 29 R C 2.072 178.324 176.300 -0.080 0.000 1.101 29 R CA 0.620 56.708 56.100 -0.020 0.000 0.979 29 R CB -0.188 30.089 30.300 -0.038 0.000 0.877 29 R HN 0.369 nan 8.270 nan 0.000 0.441 30 L N -0.502 120.545 121.223 -0.294 0.000 2.354 30 L HA 0.237 4.570 4.340 -0.012 0.000 0.212 30 L C -0.228 176.268 176.870 -0.624 0.000 1.091 30 L CA 0.091 54.519 54.840 -0.688 0.000 0.828 30 L CB 0.277 41.628 42.059 -1.180 0.000 0.973 30 L HN 0.002 nan 8.230 nan 0.000 0.461 31 F N -0.557 119.435 119.950 0.070 0.000 2.565 31 F HA 0.449 4.969 4.527 -0.012 0.000 0.313 31 F C -0.029 175.812 175.800 0.068 0.000 1.091 31 F CA -1.054 56.995 58.000 0.081 0.000 0.915 31 F CB 1.281 40.319 39.000 0.064 0.000 1.208 31 F HN -0.299 nan 8.300 nan 0.000 0.453 32 L N 2.052 123.438 121.223 0.270 0.000 2.452 32 L HA 0.188 4.521 4.340 -0.012 0.000 0.267 32 L C 1.776 178.734 176.870 0.147 0.000 1.188 32 L CA -0.045 54.896 54.840 0.167 0.000 0.821 32 L CB 0.604 42.741 42.059 0.130 0.000 1.102 32 L HN 0.785 nan 8.230 nan 0.000 0.470 33 E N 0.868 121.125 120.200 0.095 0.000 2.108 33 E HA -0.309 4.034 4.350 -0.012 0.000 0.203 33 E C 1.956 178.589 176.600 0.055 0.000 1.022 33 E CA 2.147 58.586 56.400 0.065 0.000 0.823 33 E CB 0.125 29.852 29.700 0.045 0.000 0.744 33 E HN 0.821 nan 8.360 nan 0.000 0.456 34 S N 0.038 115.775 115.700 0.062 0.000 2.399 34 S HA -0.175 4.287 4.470 -0.012 0.000 0.231 34 S C 1.690 176.324 174.600 0.058 0.000 1.022 34 S CA 1.304 59.538 58.200 0.056 0.000 0.983 34 S CB -0.278 62.960 63.200 0.062 0.000 0.803 34 S HN 0.342 nan 8.310 nan 0.000 0.480 35 E N 1.143 121.389 120.200 0.076 0.000 2.274 35 E HA 0.102 4.445 4.350 -0.012 0.000 0.194 35 E C 1.591 178.143 176.600 -0.080 0.000 0.996 35 E CA 0.680 57.105 56.400 0.041 0.000 0.840 35 E CB -0.307 29.478 29.700 0.143 0.000 0.772 35 E HN 0.542 nan 8.360 nan 0.000 0.491 36 L N 0.736 121.925 121.223 -0.056 0.000 2.599 36 L HA 0.108 4.440 4.340 -0.012 0.000 0.230 36 L C 0.507 177.336 176.870 -0.067 0.000 1.141 36 L CA 0.145 54.922 54.840 -0.105 0.000 0.877 36 L CB 0.062 42.094 42.059 -0.045 0.000 1.009 36 L HN 0.011 nan 8.230 nan 0.000 0.447 37 L N 0.027 121.230 121.223 -0.034 0.000 2.346 37 L HA 0.432 4.764 4.340 -0.012 0.000 0.274 37 L C -0.237 176.627 176.870 -0.011 0.000 1.007 37 L CA -0.735 54.094 54.840 -0.018 0.000 0.818 37 L CB 2.108 44.167 42.059 -0.000 0.000 1.284 37 L HN -0.085 nan 8.230 nan 0.000 0.424 38 L N 2.745 123.962 121.223 -0.009 0.000 2.436 38 L HA 0.188 4.521 4.340 -0.012 0.000 0.265 38 L C -1.266 175.612 176.870 0.014 0.000 1.168 38 L CA -1.482 53.359 54.840 0.002 0.000 0.815 38 L CB 0.499 42.558 42.059 -0.000 0.000 1.109 38 L HN 0.405 nan 8.230 nan 0.000 0.462 39 P HA -0.170 nan 4.420 nan 0.000 0.217 39 P C 1.339 178.653 177.300 0.022 0.000 1.148 39 P CA 1.387 64.505 63.100 0.030 0.000 0.834 39 P CB 0.160 31.880 31.700 0.034 0.000 0.783 40 G N -1.431 107.378 108.800 0.016 0.000 2.414 40 G HA2 0.085 4.037 3.960 -0.012 0.000 0.215 40 G HA3 0.085 4.037 3.960 -0.012 0.000 0.215 40 G C 1.214 176.120 174.900 0.010 0.000 1.188 40 G CA 1.172 46.279 45.100 0.012 0.000 0.783 40 G HN 0.460 nan 8.290 nan 0.000 0.537 41 G N -1.115 107.689 108.800 0.007 0.000 3.272 41 G HA2 -0.058 3.895 3.960 -0.012 0.000 0.219 41 G HA3 -0.058 3.895 3.960 -0.012 0.000 0.219 41 G C -0.049 174.851 174.900 -0.000 0.000 0.952 41 G CA 0.089 45.191 45.100 0.004 0.000 0.833 41 G HN 0.450 nan 8.290 nan 0.000 0.608 42 E N 1.550 121.748 120.200 -0.002 0.000 2.408 42 E HA 0.534 4.876 4.350 -0.012 0.000 0.259 42 E C 0.604 177.196 176.600 -0.014 0.000 1.110 42 E CA -0.170 56.226 56.400 -0.007 0.000 0.929 42 E CB 0.482 30.179 29.700 -0.005 0.000 0.971 42 E HN 0.137 nan 8.360 nan 0.000 0.438 43 R N 2.044 122.533 120.500 -0.019 0.000 2.442 43 R HA 0.108 4.440 4.340 -0.012 0.000 0.291 43 R C 0.311 176.587 176.300 -0.041 0.000 1.069 43 R CA -0.184 55.898 56.100 -0.031 0.000 1.022 43 R CB 0.241 30.522 30.300 -0.031 0.000 0.976 43 R HN 0.482 nan 8.270 nan 0.000 0.443 44 R N 1.034 121.498 120.500 -0.061 0.000 2.570 44 R HA 0.084 4.417 4.340 -0.012 0.000 0.277 44 R C 0.339 176.589 176.300 -0.083 0.000 1.039 44 R CA 0.309 56.362 56.100 -0.078 0.000 1.065 44 R CB 0.500 30.728 30.300 -0.120 0.000 0.964 44 R HN 0.752 nan 8.270 nan 0.000 0.428 45 G N 1.351 110.109 108.800 -0.070 0.000 2.599 45 G HA2 0.076 4.029 3.960 -0.012 0.000 0.264 45 G HA3 0.076 4.029 3.960 -0.012 0.000 0.264 45 G C 0.704 175.559 174.900 -0.075 0.000 1.200 45 G CA -0.597 44.467 45.100 -0.060 0.000 0.896 45 G HN 0.567 nan 8.290 nan 0.000 0.536 46 V N 1.193 121.084 119.914 -0.038 0.000 2.407 46 V HA -0.123 3.990 4.120 -0.012 0.000 0.248 46 V C 2.932 179.019 176.094 -0.011 0.000 1.055 46 V CA 3.010 65.322 62.300 0.020 0.000 1.049 46 V CB -0.704 31.143 31.823 0.040 0.000 0.662 46 V HN 0.849 nan 8.190 nan 0.000 0.455 47 A N -1.062 121.693 122.820 -0.109 0.000 1.898 47 A HA -0.189 4.124 4.320 -0.012 0.000 0.216 47 A C 2.557 179.787 177.584 -0.590 0.000 1.181 47 A CA 2.201 54.084 52.037 -0.257 0.000 0.620 47 A CB -0.952 17.939 19.000 -0.182 0.000 0.819 47 A HN 0.591 nan 8.150 nan 0.000 0.442 48 S N -0.588 114.777 115.700 -0.559 0.000 2.383 48 S HA -0.053 4.410 4.470 -0.012 0.000 0.227 48 S C 1.937 176.363 174.600 -0.291 0.000 1.026 48 S CA 1.224 59.126 58.200 -0.496 0.000 0.981 48 S CB -0.469 62.608 63.200 -0.205 0.000 0.818 48 S HN 0.486 nan 8.310 nan 0.000 0.472 49 L N 1.006 122.082 121.223 -0.244 0.000 2.046 49 L HA -0.063 4.270 4.340 -0.012 0.000 0.208 49 L C 2.965 179.692 176.870 -0.239 0.000 1.077 49 L CA 1.250 55.939 54.840 -0.251 0.000 0.747 49 L CB -0.724 41.243 42.059 -0.152 0.000 0.896 49 L HN 0.424 nan 8.230 nan 0.000 0.432 50 A N -0.030 122.556 122.820 -0.389 0.000 1.933 50 A HA -0.171 4.142 4.320 -0.012 0.000 0.218 50 A C 2.505 179.899 177.584 -0.316 0.000 1.175 50 A CA 1.678 53.262 52.037 -0.755 0.000 0.628 50 A CB -0.609 18.137 19.000 -0.423 0.000 0.814 50 A HN 0.417 nan 8.150 nan 0.000 0.444 51 A N -0.228 122.473 122.820 -0.198 0.000 1.930 51 A HA -0.134 4.179 4.320 -0.012 0.000 0.217 51 A C 2.219 179.804 177.584 0.001 0.000 1.175 51 A CA 1.514 53.519 52.037 -0.053 0.000 0.627 51 A CB -0.384 18.642 19.000 0.043 0.000 0.815 51 A HN 0.551 nan 8.150 nan 0.000 0.443 52 R N -2.066 118.449 120.500 0.026 0.000 2.115 52 R HA -0.007 4.325 4.340 -0.012 0.000 0.226 52 R C 1.897 178.344 176.300 0.245 0.000 1.100 52 R CA 1.254 57.446 56.100 0.153 0.000 0.980 52 R CB -0.415 30.005 30.300 0.200 0.000 0.875 52 R HN 0.566 nan 8.270 nan 0.000 0.445 53 F N 1.528 121.510 119.950 0.054 0.000 2.102 53 F HA -0.159 4.363 4.527 -0.009 0.000 0.298 53 F C 2.225 178.005 175.800 -0.035 0.000 1.105 53 F CA 1.398 59.348 58.000 -0.084 0.000 1.239 53 F CB -0.481 38.265 39.000 -0.423 0.000 0.991 53 F HN -0.011 nan 8.300 nan 0.000 0.474 54 A N 0.434 123.205 122.820 -0.083 0.000 1.908 54 A HA -0.099 4.213 4.320 -0.012 0.000 0.218 54 A C 2.443 179.976 177.584 -0.085 0.000 1.181 54 A CA 1.958 53.929 52.037 -0.110 0.000 0.627 54 A CB -1.613 17.372 19.000 -0.025 0.000 0.818 54 A HN 0.530 nan 8.150 nan 0.000 0.445 55 A N 0.024 122.827 122.820 -0.027 0.000 1.883 55 A HA -0.209 4.103 4.320 -0.012 0.000 0.217 55 A C 2.111 179.676 177.584 -0.030 0.000 1.186 55 A CA 1.896 53.928 52.037 -0.009 0.000 0.624 55 A CB -0.483 18.527 19.000 0.017 0.000 0.822 55 A HN 0.567 nan 8.150 nan 0.000 0.444 56 K N -0.524 119.866 120.400 -0.017 0.000 2.148 56 K HA -0.112 4.200 4.320 -0.012 0.000 0.204 56 K C 1.887 178.454 176.600 -0.056 0.000 1.050 56 K CA 1.217 57.508 56.287 0.007 0.000 0.942 56 K CB -0.128 32.501 32.500 0.214 0.000 0.724 56 K HN 0.476 nan 8.250 nan 0.000 0.446 57 E N 0.872 120.993 120.200 -0.132 0.000 2.047 57 E HA -0.144 4.198 4.350 -0.012 0.000 0.191 57 E C 2.156 178.708 176.600 -0.081 0.000 0.987 57 E CA 1.096 57.411 56.400 -0.142 0.000 0.799 57 E CB -0.166 29.401 29.700 -0.221 0.000 0.752 57 E HN 0.291 nan 8.360 nan 0.000 0.449 58 A N 1.741 124.528 122.820 -0.056 0.000 1.908 58 A HA -0.157 4.156 4.320 -0.012 0.000 0.218 58 A C 2.303 179.902 177.584 0.026 0.000 1.181 58 A CA 1.178 53.212 52.037 -0.005 0.000 0.627 58 A CB -0.790 18.218 19.000 0.012 0.000 0.818 58 A HN 0.254 nan 8.150 nan 0.000 0.445 59 L N -0.792 120.433 121.223 0.003 0.000 2.046 59 L HA -0.165 4.168 4.340 -0.012 0.000 0.208 59 L C 2.865 179.744 176.870 0.015 0.000 1.077 59 L CA 1.441 56.292 54.840 0.018 0.000 0.747 59 L CB -0.398 41.560 42.059 -0.168 0.000 0.896 59 L HN 0.416 nan 8.230 nan 0.000 0.432 60 A N 0.020 122.797 122.820 -0.071 0.000 1.908 60 A HA -0.265 4.047 4.320 -0.012 0.000 0.218 60 A C 2.247 179.814 177.584 -0.029 0.000 1.181 60 A CA 2.033 54.014 52.037 -0.094 0.000 0.627 60 A CB -0.453 18.431 19.000 -0.193 0.000 0.818 60 A HN 0.454 nan 8.150 nan 0.000 0.445 61 K N -0.399 119.993 120.400 -0.014 0.000 2.057 61 K HA -0.078 4.235 4.320 -0.012 0.000 0.207 61 K C 2.208 178.829 176.600 0.035 0.000 1.049 61 K CA 1.163 57.454 56.287 0.006 0.000 0.931 61 K CB -0.333 32.171 32.500 0.007 0.000 0.714 61 K HN 0.448 nan 8.250 nan 0.000 0.440 62 A N 1.002 123.868 122.820 0.077 0.000 2.067 62 A HA -0.066 4.246 4.320 -0.012 0.000 0.219 62 A C 1.807 179.446 177.584 0.092 0.000 1.158 62 A CA 1.068 53.164 52.037 0.098 0.000 0.661 62 A CB -0.341 18.767 19.000 0.179 0.000 0.801 62 A HN 0.180 nan 8.150 nan 0.000 0.452 63 L N -1.376 119.913 121.223 0.109 0.000 2.592 63 L HA 0.240 4.573 4.340 -0.012 0.000 0.227 63 L C 1.496 178.384 176.870 0.031 0.000 1.127 63 L CA 0.458 55.350 54.840 0.085 0.000 0.884 63 L CB -0.099 42.029 42.059 0.114 0.000 1.065 63 L HN 0.541 nan 8.230 nan 0.000 0.457 64 G N 0.244 109.054 108.800 0.016 0.000 2.136 64 G HA2 -0.269 3.683 3.960 -0.012 0.000 0.242 64 G HA3 -0.269 3.683 3.960 -0.012 0.000 0.242 64 G C 0.696 175.587 174.900 -0.014 0.000 0.989 64 G CA 0.228 45.328 45.100 0.001 0.000 0.682 64 G HN 0.599 nan 8.290 nan 0.000 0.522 65 A N -0.517 122.287 122.820 -0.027 0.000 2.311 65 A HA 0.060 4.373 4.320 -0.012 0.000 0.284 65 A C -0.057 177.493 177.584 -0.057 0.000 1.409 65 A CA 1.410 53.412 52.037 -0.058 0.000 0.764 65 A CB -1.117 17.850 19.000 -0.055 0.000 1.095 65 A HN 1.341 nan 8.150 nan 0.000 0.369 66 P HA 0.536 nan 4.420 nan 0.000 0.274 66 P C 0.330 177.590 177.300 -0.066 0.000 1.256 66 P CA 0.172 63.243 63.100 -0.047 0.000 0.795 66 P CB 0.739 32.417 31.700 -0.037 0.000 1.038 67 A N -0.251 122.538 122.820 -0.051 0.000 2.366 67 A HA 0.485 4.798 4.320 -0.012 0.000 0.249 67 A C 1.269 178.815 177.584 -0.064 0.000 1.084 67 A CA 0.448 52.451 52.037 -0.055 0.000 0.794 67 A CB -1.066 17.913 19.000 -0.034 0.000 1.034 67 A HN 0.947 nan 8.150 nan 0.000 0.491 68 G N -0.833 107.925 108.800 -0.071 0.000 2.157 68 G HA2 -0.158 3.794 3.960 -0.012 0.000 0.239 68 G HA3 -0.158 3.794 3.960 -0.012 0.000 0.239 68 G C -0.054 174.791 174.900 -0.091 0.000 0.982 68 G CA 0.234 45.295 45.100 -0.065 0.000 0.650 68 G HN 0.755 nan 8.290 nan 0.000 0.527 69 L N 0.771 121.907 121.223 -0.145 0.000 2.312 69 L HA 0.628 4.960 4.340 -0.012 0.000 0.281 69 L C 0.783 177.503 176.870 -0.250 0.000 1.070 69 L CA -0.835 53.891 54.840 -0.191 0.000 0.805 69 L CB 1.278 43.190 42.059 -0.245 0.000 1.174 69 L HN -0.001 nan 8.230 nan 0.000 0.434 70 L N 1.402 122.514 121.223 -0.186 0.000 2.309 70 L HA 0.195 4.528 4.340 -0.012 0.000 0.282 70 L C 0.298 177.086 176.870 -0.136 0.000 1.036 70 L CA -0.445 54.313 54.840 -0.137 0.000 0.806 70 L CB 1.613 43.653 42.059 -0.032 0.000 1.220 70 L HN 0.703 nan 8.230 nan 0.000 0.429 71 W N 0.377 121.648 121.300 -0.048 0.000 2.350 71 W HA -0.174 4.481 4.660 -0.007 0.000 0.289 71 W C 2.402 178.884 176.519 -0.062 0.000 1.215 71 W CA 1.209 58.510 57.345 -0.073 0.000 1.236 71 W CB -0.421 28.981 29.460 -0.096 0.000 1.130 71 W HN 0.643 nan 8.180 nan 0.000 0.541 72 T N -3.498 111.159 114.554 0.173 0.000 3.148 72 T HA -0.027 4.316 4.350 -0.012 0.000 0.253 72 T C 0.781 175.516 174.700 0.059 0.000 1.134 72 T CA 0.785 62.953 62.100 0.112 0.000 1.051 72 T CB -0.188 68.738 68.868 0.097 0.000 0.959 72 T HN -0.056 nan 8.240 nan 0.000 0.525 73 D N 1.635 122.049 120.400 0.023 0.000 2.339 73 D HA 0.412 5.045 4.640 -0.012 0.000 0.217 73 D C 0.396 176.669 176.300 -0.045 0.000 1.050 73 D CA 0.023 54.014 54.000 -0.016 0.000 0.856 73 D CB 0.419 41.195 40.800 -0.039 0.000 0.922 73 D HN 0.600 nan 8.370 nan 0.000 0.518 74 A N 0.577 123.381 122.820 -0.026 0.000 2.343 74 A HA 0.557 4.869 4.320 -0.012 0.000 0.316 74 A C -0.561 177.040 177.584 0.028 0.000 1.104 74 A CA -0.609 51.393 52.037 -0.059 0.000 0.768 74 A CB 1.816 20.757 19.000 -0.099 0.000 1.213 74 A HN -0.023 nan 8.150 nan 0.000 0.456 75 E N 2.326 122.548 120.200 0.037 0.000 2.246 75 E HA 0.521 4.863 4.350 -0.012 0.000 0.266 75 E C -1.636 175.060 176.600 0.159 0.000 0.880 75 E CA -0.546 55.929 56.400 0.125 0.000 0.762 75 E CB 1.855 31.635 29.700 0.133 0.000 1.180 75 E HN 0.402 nan 8.360 nan 0.000 0.416 76 V N 6.509 126.518 119.914 0.159 0.000 2.385 76 V HA 0.318 4.431 4.120 -0.012 0.000 0.269 76 V C 0.113 176.322 176.094 0.191 0.000 1.043 76 V CA -0.396 61.970 62.300 0.110 0.000 0.906 76 V CB -0.145 31.723 31.823 0.076 0.000 0.995 76 V HN 0.534 nan 8.190 nan 0.000 0.467 77 W N 4.159 125.469 121.300 0.016 0.000 2.869 77 W HA 0.906 5.557 4.660 -0.014 0.000 0.345 77 W C -1.517 175.013 176.519 0.019 0.000 1.191 77 W CA -1.368 55.987 57.345 0.017 0.000 1.104 77 W CB 1.199 30.666 29.460 0.012 0.000 1.471 77 W HN 0.236 nan 8.180 nan 0.000 0.612 78 V N 1.500 121.538 119.914 0.207 0.000 2.569 78 V HA 0.146 4.259 4.120 -0.012 0.000 0.301 78 V C -0.048 176.118 176.094 0.120 0.000 1.044 78 V CA -0.861 61.445 62.300 0.011 0.000 0.874 78 V CB 1.558 33.408 31.823 0.045 0.000 1.002 78 V HN 0.530 nan 8.190 nan 0.000 0.424 79 E N 2.187 122.360 120.200 -0.044 0.000 2.408 79 E HA 0.278 4.621 4.350 -0.012 0.000 0.259 79 E C 1.297 177.948 176.600 0.086 0.000 1.110 79 E CA 0.346 56.793 56.400 0.078 0.000 0.929 79 E CB 1.086 30.772 29.700 -0.023 0.000 0.971 79 E HN 0.812 nan 8.360 nan 0.000 0.438 80 A N 2.391 125.275 122.820 0.106 0.000 1.948 80 A HA -0.180 4.133 4.320 -0.012 0.000 0.220 80 A C 2.044 179.654 177.584 0.043 0.000 1.177 80 A CA 2.013 54.093 52.037 0.072 0.000 0.636 80 A CB -0.953 18.088 19.000 0.068 0.000 0.815 80 A HN 0.762 nan 8.150 nan 0.000 0.449 81 G N -2.362 106.458 108.800 0.033 0.000 2.598 81 G HA2 0.302 4.254 3.960 -0.012 0.000 0.215 81 G HA3 0.302 4.254 3.960 -0.012 0.000 0.215 81 G C 1.222 176.123 174.900 0.002 0.000 1.131 81 G CA 0.909 46.018 45.100 0.015 0.000 0.785 81 G HN 1.728 nan 8.290 nan 0.000 0.539 82 G N -0.793 108.005 108.800 -0.002 0.000 2.218 82 G HA2 -0.244 3.709 3.960 -0.012 0.000 0.216 82 G HA3 -0.244 3.709 3.960 -0.012 0.000 0.216 82 G C 0.531 175.406 174.900 -0.042 0.000 0.994 82 G CA 0.132 45.224 45.100 -0.013 0.000 0.637 82 G HN 0.619 nan 8.290 nan 0.000 0.505 83 R N 2.220 122.681 120.500 -0.064 0.000 2.484 83 R HA 0.297 4.630 4.340 -0.012 0.000 0.293 83 R C -1.999 174.196 176.300 -0.176 0.000 1.023 83 R CA -0.624 55.415 56.100 -0.102 0.000 1.037 83 R CB 0.406 30.643 30.300 -0.104 0.000 0.951 83 R HN 0.211 nan 8.270 nan 0.000 0.418 84 P HA 0.173 nan 4.420 nan 0.000 0.275 84 P C -1.036 176.065 177.300 -0.331 0.000 1.228 84 P CA -0.108 62.866 63.100 -0.210 0.000 0.786 84 P CB 1.086 32.724 31.700 -0.104 0.000 0.927 85 R N 1.897 122.068 120.500 -0.548 0.000 2.771 85 R HA 0.579 4.912 4.340 -0.012 0.000 0.274 85 R C -0.475 175.554 176.300 -0.452 0.000 0.987 85 R CA -1.092 54.594 56.100 -0.689 0.000 0.908 85 R CB 1.560 30.905 30.300 -1.590 0.000 1.213 85 R HN 0.502 nan 8.270 nan 0.000 0.468 86 L N 1.831 122.942 121.223 -0.187 0.000 2.307 86 L HA 0.583 4.916 4.340 -0.012 0.000 0.284 86 L C 0.376 177.300 176.870 0.090 0.000 1.023 86 L CA -0.660 54.135 54.840 -0.075 0.000 0.810 86 L CB 1.509 43.439 42.059 -0.215 0.000 1.231 86 L HN 0.309 nan 8.230 nan 0.000 0.423 87 R N 2.891 123.482 120.500 0.151 0.000 2.534 87 R HA 0.728 5.061 4.340 -0.012 0.000 0.301 87 R C -1.365 174.899 176.300 -0.061 0.000 0.961 87 R CA -0.595 55.580 56.100 0.125 0.000 0.871 87 R CB 2.026 32.436 30.300 0.182 0.000 1.170 87 R HN 0.498 nan 8.270 nan 0.000 0.446 88 V N 0.641 120.493 119.914 -0.104 0.000 2.680 88 V HA 0.771 4.884 4.120 -0.012 0.000 0.309 88 V C -0.299 175.772 176.094 -0.038 0.000 1.052 88 V CA -0.430 61.791 62.300 -0.132 0.000 0.908 88 V CB 1.524 33.204 31.823 -0.238 0.000 1.001 88 V HN 0.973 nan 8.190 nan 0.000 0.431 89 T N 0.548 115.080 114.554 -0.037 0.000 2.831 89 T HA 0.878 5.221 4.350 -0.012 0.000 0.287 89 T C 0.884 175.575 174.700 -0.014 0.000 1.070 89 T CA 0.180 62.271 62.100 -0.014 0.000 1.010 89 T CB 1.099 69.960 68.868 -0.012 0.000 1.264 89 T HN 2.376 nan 8.240 nan 0.000 0.532 90 G N 1.390 110.186 108.800 -0.007 0.000 2.698 90 G HA2 -0.414 3.538 3.960 -0.012 0.000 0.337 90 G HA3 -0.414 3.538 3.960 -0.012 0.000 0.337 90 G C 1.324 176.217 174.900 -0.012 0.000 1.286 90 G CA 2.759 47.854 45.100 -0.008 0.000 1.000 90 G HN 2.017 nan 8.290 nan 0.000 0.547 91 T N -1.525 113.015 114.554 -0.024 0.000 2.746 91 T HA -0.023 4.320 4.350 -0.012 0.000 0.267 91 T C 2.345 177.024 174.700 -0.035 0.000 1.039 91 T CA 2.971 65.051 62.100 -0.032 0.000 1.142 91 T CB -0.512 68.325 68.868 -0.051 0.000 0.866 91 T HN 0.792 nan 8.240 nan 0.000 0.444 92 V N 2.134 122.018 119.914 -0.051 0.000 2.379 92 V HA 0.035 4.148 4.120 -0.012 0.000 0.245 92 V C 3.275 179.372 176.094 0.005 0.000 1.044 92 V CA 1.362 63.629 62.300 -0.055 0.000 1.036 92 V CB -1.417 30.334 31.823 -0.120 0.000 0.664 92 V HN 0.677 nan 8.190 nan 0.000 0.453 93 A N 0.232 123.057 122.820 0.010 0.000 1.908 93 A HA -0.145 4.168 4.320 -0.012 0.000 0.218 93 A C 2.428 180.049 177.584 0.062 0.000 1.181 93 A CA 2.148 54.221 52.037 0.059 0.000 0.627 93 A CB -0.767 18.258 19.000 0.042 0.000 0.818 93 A HN 0.563 nan 8.150 nan 0.000 0.445 94 A N -0.169 122.670 122.820 0.032 0.000 1.902 94 A HA -0.152 4.160 4.320 -0.012 0.000 0.217 94 A C 2.186 179.789 177.584 0.032 0.000 1.181 94 A CA 2.167 54.220 52.037 0.026 0.000 0.623 94 A CB -0.429 18.576 19.000 0.009 0.000 0.818 94 A HN 0.486 nan 8.150 nan 0.000 0.443 95 R N 0.277 120.796 120.500 0.032 0.000 2.075 95 R HA 0.028 4.361 4.340 -0.012 0.000 0.232 95 R C 2.096 178.439 176.300 0.071 0.000 1.126 95 R CA 1.957 58.079 56.100 0.037 0.000 0.963 95 R CB -0.963 29.351 30.300 0.022 0.000 0.858 95 R HN 0.359 nan 8.270 nan 0.000 0.435 96 A N 0.362 123.258 122.820 0.127 0.000 1.933 96 A HA -0.019 4.294 4.320 -0.012 0.000 0.218 96 A C 2.379 180.015 177.584 0.087 0.000 1.175 96 A CA 1.744 53.885 52.037 0.174 0.000 0.628 96 A CB -1.027 18.199 19.000 0.376 0.000 0.814 96 A HN 0.500 nan 8.150 nan 0.000 0.444 97 A N -0.306 122.558 122.820 0.073 0.000 1.933 97 A HA -0.187 4.126 4.320 -0.012 0.000 0.218 97 A C 2.002 179.599 177.584 0.022 0.000 1.175 97 A CA 1.767 53.828 52.037 0.041 0.000 0.628 97 A CB -0.564 18.458 19.000 0.038 0.000 0.814 97 A HN 0.682 nan 8.150 nan 0.000 0.444 98 E N -0.133 120.080 120.200 0.022 0.000 2.130 98 E HA -0.186 4.157 4.350 -0.012 0.000 0.196 98 E C 1.544 178.146 176.600 0.005 0.000 0.998 98 E CA 1.332 57.739 56.400 0.011 0.000 0.806 98 E CB -0.175 29.532 29.700 0.011 0.000 0.738 98 E HN 0.653 nan 8.360 nan 0.000 0.459 99 L N -1.019 120.207 121.223 0.006 0.000 2.567 99 L HA 0.233 4.566 4.340 -0.012 0.000 0.225 99 L C 1.363 178.216 176.870 -0.027 0.000 1.119 99 L CA 0.352 55.186 54.840 -0.010 0.000 0.871 99 L CB 0.348 42.401 42.059 -0.010 0.000 1.036 99 L HN 0.392 nan 8.230 nan 0.000 0.459 100 G N 0.718 109.505 108.800 -0.022 0.000 2.137 100 G HA2 -0.234 3.719 3.960 -0.012 0.000 0.237 100 G HA3 -0.234 3.719 3.960 -0.012 0.000 0.237 100 G C 0.142 175.001 174.900 -0.068 0.000 1.002 100 G CA -0.046 45.034 45.100 -0.034 0.000 0.702 100 G HN 0.088 nan 8.290 nan 0.000 0.515 101 V N 0.261 120.122 119.914 -0.089 0.000 2.521 101 V HA 0.496 4.609 4.120 -0.012 0.000 0.286 101 V C 1.388 177.388 176.094 -0.156 0.000 1.034 101 V CA 1.028 63.202 62.300 -0.210 0.000 1.045 101 V CB 1.126 32.737 31.823 -0.353 0.000 0.974 101 V HN 0.901 nan 8.190 nan 0.000 0.480 102 A N 3.934 126.642 122.820 -0.186 0.000 2.108 102 A HA 0.421 4.734 4.320 -0.012 0.000 0.206 102 A C 1.008 178.522 177.584 -0.117 0.000 1.212 102 A CA 0.495 52.475 52.037 -0.096 0.000 0.843 102 A CB 0.443 19.407 19.000 -0.060 0.000 0.902 102 A HN 0.696 nan 8.150 nan 0.000 0.477 103 S N -1.463 114.068 115.700 -0.281 0.000 2.548 103 S HA 0.587 5.050 4.470 -0.012 0.000 0.276 103 S C -2.202 172.064 174.600 -0.556 0.000 1.129 103 S CA -0.476 57.559 58.200 -0.275 0.000 0.931 103 S CB 0.680 63.795 63.200 -0.142 0.000 1.068 103 S HN 0.317 nan 8.310 nan 0.000 0.480 104 W N 3.390 124.506 121.300 -0.306 0.000 2.702 104 W HA 0.584 5.238 4.660 -0.010 0.000 0.331 104 W C -0.082 176.111 176.519 -0.543 0.000 1.049 104 W CA -0.546 56.636 57.345 -0.272 0.000 1.230 104 W CB 1.307 30.696 29.460 -0.118 0.000 1.408 104 W HN 0.563 nan 8.180 nan 0.000 0.492 105 H N 2.034 121.240 119.070 0.226 0.000 2.667 105 H HA 0.645 5.193 4.556 -0.012 0.000 0.353 105 H C -1.146 174.249 175.328 0.112 0.000 1.072 105 H CA -0.784 55.334 56.048 0.116 0.000 1.214 105 H CB 2.277 32.068 29.762 0.048 0.000 1.600 105 H HN 0.297 nan 8.280 nan 0.000 0.527 106 V N 1.804 121.811 119.914 0.155 0.000 2.925 106 V HA 0.608 4.720 4.120 -0.012 0.000 0.311 106 V C -0.930 175.192 176.094 0.048 0.000 1.104 106 V CA -0.348 62.005 62.300 0.088 0.000 0.954 106 V CB 2.389 34.236 31.823 0.039 0.000 1.022 106 V HN 0.799 nan 8.190 nan 0.000 0.427 107 S N 5.012 120.735 115.700 0.037 0.000 2.546 107 S HA 0.830 5.293 4.470 -0.012 0.000 0.274 107 S C -1.553 173.057 174.600 0.017 0.000 1.121 107 S CA -0.632 57.577 58.200 0.016 0.000 0.887 107 S CB 1.526 64.733 63.200 0.012 0.000 1.094 107 S HN 0.747 nan 8.310 nan 0.000 0.474 108 L N 2.215 123.445 121.223 0.012 0.000 2.341 108 L HA 0.802 5.135 4.340 -0.012 0.000 0.267 108 L C -0.357 176.519 176.870 0.011 0.000 1.009 108 L CA -0.796 54.064 54.840 0.032 0.000 0.819 108 L CB 2.171 44.268 42.059 0.064 0.000 1.323 108 L HN 0.626 nan 8.230 nan 0.000 0.425 109 S N 0.152 115.869 115.700 0.028 0.000 2.546 109 S HA 0.739 5.202 4.470 -0.012 0.000 0.272 109 S C -1.572 173.054 174.600 0.043 0.000 1.140 109 S CA -0.553 57.628 58.200 -0.031 0.000 0.920 109 S CB 1.084 64.270 63.200 -0.024 0.000 1.083 109 S HN 0.821 nan 8.310 nan 0.000 0.476 110 H N 0.431 119.497 119.070 -0.007 0.000 3.046 110 H HA 0.728 5.278 4.556 -0.011 0.000 0.363 110 H C -1.326 174.001 175.328 -0.001 0.000 1.203 110 H CA -0.984 55.061 56.048 -0.005 0.000 1.169 110 H CB 0.735 30.491 29.762 -0.009 0.000 1.851 110 H HN 0.527 nan 8.280 nan 0.000 0.546 111 D N 1.247 121.725 120.400 0.130 0.000 2.506 111 D HA 0.483 5.115 4.640 -0.012 0.000 0.254 111 D C 1.162 177.538 176.300 0.126 0.000 1.089 111 D CA -0.746 53.315 54.000 0.102 0.000 1.050 111 D CB 0.985 41.813 40.800 0.048 0.000 1.221 111 D HN 0.682 nan 8.370 nan 0.000 0.589 112 A N -0.356 122.517 122.820 0.088 0.000 2.084 112 A HA 0.016 4.329 4.320 -0.012 0.000 0.221 112 A C 1.846 179.463 177.584 0.054 0.000 1.161 112 A CA 2.022 54.099 52.037 0.066 0.000 0.653 112 A CB -1.403 17.624 19.000 0.045 0.000 0.802 112 A HN 0.627 nan 8.150 nan 0.000 0.457 113 G N -1.380 107.453 108.800 0.055 0.000 2.564 113 G HA2 0.345 4.298 3.960 -0.012 0.000 0.212 113 G HA3 0.345 4.298 3.960 -0.012 0.000 0.212 113 G C 0.478 175.410 174.900 0.052 0.000 1.199 113 G CA 0.451 45.579 45.100 0.047 0.000 0.832 113 G HN 0.287 nan 8.290 nan 0.000 0.565 114 I N 0.725 121.330 120.570 0.059 0.000 2.608 114 I HA 0.627 4.790 4.170 -0.012 0.000 0.295 114 I C -0.598 175.565 176.117 0.076 0.000 1.049 114 I CA -1.107 60.227 61.300 0.057 0.000 1.063 114 I CB 1.699 39.727 38.000 0.047 0.000 1.248 114 I HN 0.173 nan 8.210 nan 0.000 0.424 115 A N 4.506 127.363 122.820 0.061 0.000 2.318 115 A HA 0.820 5.133 4.320 -0.012 0.000 0.324 115 A C -0.304 177.311 177.584 0.052 0.000 1.170 115 A CA -0.404 51.676 52.037 0.072 0.000 0.810 115 A CB 1.162 20.165 19.000 0.004 0.000 1.198 115 A HN 0.762 nan 8.150 nan 0.000 0.484 116 S N 0.641 116.377 115.700 0.059 0.000 2.548 116 S HA 0.903 5.366 4.470 -0.012 0.000 0.286 116 S C -0.531 174.091 174.600 0.036 0.000 1.098 116 S CA -0.123 58.100 58.200 0.039 0.000 0.930 116 S CB 1.832 65.051 63.200 0.032 0.000 1.070 116 S HN 2.106 nan 8.310 nan 0.000 0.480 117 A N 1.108 123.943 122.820 0.025 0.000 2.475 117 A HA 0.874 5.187 4.320 -0.012 0.000 0.301 117 A C -1.066 176.533 177.584 0.025 0.000 1.059 117 A CA -0.908 51.143 52.037 0.025 0.000 0.710 117 A CB 1.834 20.845 19.000 0.017 0.000 1.288 117 A HN 1.577 nan 8.150 nan 0.000 0.408 118 V N 2.296 122.230 119.914 0.033 0.000 2.604 118 V HA 0.752 4.865 4.120 -0.012 0.000 0.305 118 V C -1.225 174.910 176.094 0.068 0.000 1.043 118 V CA -0.393 61.932 62.300 0.042 0.000 0.888 118 V CB 1.791 33.633 31.823 0.032 0.000 0.995 118 V HN 0.854 nan 8.190 nan 0.000 0.429 119 V N 7.678 127.647 119.914 0.091 0.000 2.588 119 V HA 0.578 4.691 4.120 -0.012 0.000 0.304 119 V C -0.405 175.788 176.094 0.164 0.000 1.042 119 V CA -0.452 61.942 62.300 0.158 0.000 0.877 119 V CB 1.839 33.775 31.823 0.189 0.000 0.996 119 V HN 0.762 nan 8.190 nan 0.000 0.425 120 I N 3.556 124.241 120.570 0.192 0.000 2.433 120 I HA 0.765 4.928 4.170 -0.012 0.000 0.292 120 I C 0.173 176.328 176.117 0.063 0.000 1.001 120 I CA -0.662 60.708 61.300 0.118 0.000 1.119 120 I CB 2.024 40.074 38.000 0.083 0.000 1.289 120 I HN 0.673 nan 8.210 nan 0.000 0.438 121 A N 5.710 128.448 122.820 -0.136 0.000 2.288 121 A HA 0.643 4.955 4.320 -0.012 0.000 0.320 121 A C -0.571 176.818 177.584 -0.325 0.000 1.217 121 A CA -0.399 51.309 52.037 -0.548 0.000 0.840 121 A CB 0.994 19.596 19.000 -0.664 0.000 1.179 121 A HN 0.789 nan 8.150 nan 0.000 0.504 122 E N 2.185 122.188 120.200 -0.328 0.000 2.288 122 E HA 0.707 5.050 4.350 -0.012 0.000 0.268 122 E C -0.170 176.316 176.600 -0.190 0.000 0.885 122 E CA -0.488 55.812 56.400 -0.167 0.000 0.767 122 E CB 2.132 31.815 29.700 -0.028 0.000 1.220 122 E HN 1.044 nan 8.360 nan 0.000 0.427 123 G N 0.000 108.727 108.800 -0.122 0.000 5.446 123 G HA2 0.000 3.953 3.960 -0.012 0.000 0.244 123 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 123 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925