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 1yqf_1_E DATA FIRST_RESID 14 DATA SEQUENCE ASDAALADAT RRELEEEMGR SDKPEQPTPP AGWQVVRKPG TCTFDLTKSF DATA SEQUENCE EGEDLVVRYS TNQDSXXXNS HNIFVYITQK NGQTMQADLS IEEGELVLNN DATA SEQUENCE IRFYDEAALA KDTGAEAEAK RNELYTGPLV HELDYDLLNC VMTYLEKRGV DATA SEQUENCE DEKLGEFVVL YSFWAEQQDY EAWLTTMNKF AS 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.581 177.584 -0.005 0.000 1.274 14 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 14 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 15 S N 0.525 116.222 115.700 -0.006 0.000 3.472 15 S HA 0.225 4.696 4.470 0.001 0.000 0.247 15 S C 0.483 175.082 174.600 -0.001 0.000 1.084 15 S CA 0.726 58.924 58.200 -0.004 0.000 0.795 15 S CB 0.224 63.420 63.200 -0.007 0.000 0.892 15 S HN 0.376 nan 8.310 nan 0.000 0.513 16 D N 1.810 122.208 120.400 -0.003 0.000 2.398 16 D HA 0.499 5.140 4.640 0.001 0.000 0.210 16 D C 1.690 177.989 176.300 -0.002 0.000 1.094 16 D CA 0.631 54.632 54.000 0.001 0.000 0.839 16 D CB 0.477 41.278 40.800 0.003 0.000 0.963 16 D HN 0.464 nan 8.370 nan 0.000 0.506 17 A N 1.121 123.938 122.820 -0.005 0.000 2.024 17 A HA -0.101 4.220 4.320 0.001 0.000 0.220 17 A C 2.272 179.854 177.584 -0.004 0.000 1.164 17 A CA 1.802 53.835 52.037 -0.007 0.000 0.643 17 A CB -0.315 18.680 19.000 -0.007 0.000 0.806 17 A HN 0.230 nan 8.150 nan 0.000 0.451 18 A N -0.598 122.222 122.820 -0.000 0.000 1.902 18 A HA -0.018 4.303 4.320 0.001 0.000 0.217 18 A C 2.084 179.670 177.584 0.002 0.000 1.181 18 A CA 1.695 53.733 52.037 0.003 0.000 0.623 18 A CB -0.490 18.513 19.000 0.005 0.000 0.818 18 A HN 0.662 nan 8.150 nan 0.000 0.443 19 L N -0.504 120.719 121.223 0.001 0.000 2.156 19 L HA 0.095 4.435 4.340 0.001 0.000 0.208 19 L C 2.615 179.476 176.870 -0.014 0.000 1.095 19 L CA 1.826 56.664 54.840 -0.004 0.000 0.770 19 L CB -0.757 41.302 42.059 -0.001 0.000 0.914 19 L HN 0.325 nan 8.230 nan 0.000 0.439 20 A N -0.775 122.037 122.820 -0.012 0.000 1.902 20 A HA -0.235 4.086 4.320 0.001 0.000 0.217 20 A C 1.974 179.548 177.584 -0.018 0.000 1.181 20 A CA 2.063 54.089 52.037 -0.019 0.000 0.623 20 A CB -0.795 18.196 19.000 -0.016 0.000 0.818 20 A HN 0.491 nan 8.150 nan 0.000 0.443 21 D N -0.596 119.798 120.400 -0.010 0.000 2.162 21 D HA 0.129 4.770 4.640 0.001 0.000 0.203 21 D C 2.202 178.501 176.300 -0.001 0.000 0.967 21 D CA 1.235 55.231 54.000 -0.005 0.000 0.840 21 D CB -0.173 40.626 40.800 -0.001 0.000 0.972 21 D HN 0.399 nan 8.370 nan 0.000 0.482 22 A N 0.165 122.986 122.820 0.002 0.000 1.898 22 A HA -0.137 4.184 4.320 0.001 0.000 0.216 22 A C 2.300 179.890 177.584 0.010 0.000 1.181 22 A CA 2.245 54.289 52.037 0.012 0.000 0.620 22 A CB -1.095 17.917 19.000 0.019 0.000 0.819 22 A HN 0.367 nan 8.150 nan 0.000 0.442 23 T N -2.286 112.261 114.554 -0.012 0.000 2.904 23 T HA -0.111 4.239 4.350 0.001 0.000 0.267 23 T C 1.956 176.635 174.700 -0.034 0.000 1.059 23 T CA 1.228 63.307 62.100 -0.035 0.000 1.137 23 T CB -0.272 68.543 68.868 -0.087 0.000 0.879 23 T HN 0.494 nan 8.240 nan 0.000 0.467 24 R N 1.204 121.689 120.500 -0.024 0.000 2.066 24 R HA 0.024 4.364 4.340 0.001 0.000 0.232 24 R C 2.829 179.124 176.300 -0.008 0.000 1.131 24 R CA 1.217 57.305 56.100 -0.019 0.000 0.955 24 R CB -0.238 30.053 30.300 -0.015 0.000 0.851 24 R HN 0.477 nan 8.270 nan 0.000 0.432 25 R N 0.415 120.916 120.500 0.002 0.000 2.073 25 R HA -0.128 4.213 4.340 0.001 0.000 0.234 25 R C 1.728 178.041 176.300 0.020 0.000 1.134 25 R CA 1.746 57.853 56.100 0.012 0.000 0.952 25 R CB -0.122 30.188 30.300 0.016 0.000 0.850 25 R HN 0.204 nan 8.270 nan 0.000 0.433 26 E N 0.770 120.986 120.200 0.026 0.000 2.110 26 E HA -0.185 4.166 4.350 0.001 0.000 0.193 26 E C 1.965 178.580 176.600 0.025 0.000 0.988 26 E CA 0.835 57.264 56.400 0.048 0.000 0.804 26 E CB -0.268 29.476 29.700 0.074 0.000 0.745 26 E HN 0.280 nan 8.360 nan 0.000 0.458 27 L N 1.677 122.893 121.223 -0.012 0.000 2.093 27 L HA -0.131 4.210 4.340 0.001 0.000 0.208 27 L C 1.902 178.769 176.870 -0.006 0.000 1.085 27 L CA 1.729 56.550 54.840 -0.032 0.000 0.755 27 L CB -0.361 41.668 42.059 -0.049 0.000 0.904 27 L HN 0.027 nan 8.230 nan 0.000 0.435 28 E N -0.596 119.605 120.200 0.003 0.000 2.077 28 E HA -0.231 4.120 4.350 0.001 0.000 0.193 28 E C 2.020 178.632 176.600 0.020 0.000 0.989 28 E CA 1.420 57.826 56.400 0.009 0.000 0.800 28 E CB -0.108 29.597 29.700 0.009 0.000 0.746 28 E HN 0.586 nan 8.360 nan 0.000 0.452 29 E N 0.387 120.604 120.200 0.028 0.000 2.204 29 E HA -0.172 4.178 4.350 0.001 0.000 0.195 29 E C 1.923 178.552 176.600 0.048 0.000 0.990 29 E CA 0.621 57.044 56.400 0.038 0.000 0.821 29 E CB 0.150 29.877 29.700 0.046 0.000 0.750 29 E HN 0.178 nan 8.360 nan 0.000 0.477 30 E N 0.047 120.280 120.200 0.055 0.000 2.076 30 E HA -0.071 4.279 4.350 0.001 0.000 0.190 30 E C 1.921 178.549 176.600 0.047 0.000 0.979 30 E CA 0.734 57.176 56.400 0.070 0.000 0.807 30 E CB 0.009 29.763 29.700 0.089 0.000 0.761 30 E HN 0.254 nan 8.360 nan 0.000 0.454 31 M N -0.311 119.308 119.600 0.031 0.000 2.476 31 M HA 0.026 4.507 4.480 0.001 0.000 0.262 31 M C 1.945 178.261 176.300 0.027 0.000 1.079 31 M CA 0.839 56.154 55.300 0.026 0.000 1.104 31 M CB -0.923 31.687 32.600 0.017 0.000 1.409 31 M HN 0.033 nan 8.290 nan 0.000 0.467 32 G N 0.004 108.820 108.800 0.027 0.000 2.939 32 G HA2 0.019 3.980 3.960 0.001 0.000 0.210 32 G HA3 0.019 3.980 3.960 0.001 0.000 0.210 32 G C 0.858 175.773 174.900 0.025 0.000 1.160 32 G CA -0.333 44.781 45.100 0.024 0.000 0.770 32 G HN 0.308 nan 8.290 nan 0.000 0.543 33 R N 0.696 121.213 120.500 0.029 0.000 2.643 33 R HA 0.237 4.578 4.340 0.001 0.000 0.270 33 R C 0.742 177.057 176.300 0.025 0.000 1.061 33 R CA 0.645 56.762 56.100 0.027 0.000 1.107 33 R CB 0.808 31.128 30.300 0.033 0.000 0.999 33 R HN 0.245 nan 8.270 nan 0.000 0.460 34 S N -0.837 114.874 115.700 0.019 0.000 2.650 34 S HA 0.015 4.485 4.470 0.001 0.000 0.240 34 S C 0.097 174.704 174.600 0.012 0.000 1.007 34 S CA -0.416 57.794 58.200 0.017 0.000 0.984 34 S CB 0.179 63.386 63.200 0.012 0.000 0.910 34 S HN 0.715 nan 8.310 nan 0.000 0.509 35 D N 0.456 120.862 120.400 0.010 0.000 2.650 35 D HA 0.229 4.869 4.640 0.001 0.000 0.265 35 D C -0.119 176.182 176.300 0.003 0.000 1.339 35 D CA -0.389 53.611 54.000 -0.001 0.000 0.816 35 D CB -0.076 40.717 40.800 -0.011 0.000 1.091 35 D HN 0.186 nan 8.370 nan 0.000 0.483 36 K N 1.759 122.174 120.400 0.024 0.000 2.185 36 K HA 0.359 4.680 4.320 0.001 0.000 0.271 36 K C -2.094 174.542 176.600 0.060 0.000 1.013 36 K CA -1.421 54.891 56.287 0.042 0.000 0.943 36 K CB 0.781 33.316 32.500 0.059 0.000 0.998 36 K HN 0.130 nan 8.250 nan 0.000 0.468 37 P HA 0.005 nan 4.420 nan 0.000 0.271 37 P C -1.089 176.363 177.300 0.253 0.000 1.216 37 P CA -0.108 63.066 63.100 0.124 0.000 0.776 37 P CB 0.599 32.392 31.700 0.154 0.000 0.881 38 E N 1.156 121.434 120.200 0.129 0.000 2.202 38 E HA 0.250 4.601 4.350 0.001 0.000 0.272 38 E C -0.386 176.059 176.600 -0.258 0.000 0.951 38 E CA -1.156 55.265 56.400 0.035 0.000 0.813 38 E CB 1.126 30.821 29.700 -0.009 0.000 1.151 38 E HN 0.386 nan 8.360 nan 0.000 0.398 39 Q N 2.825 122.157 119.800 -0.780 0.000 2.242 39 Q HA 0.080 4.421 4.340 0.001 0.000 0.284 39 Q C -1.959 173.804 176.000 -0.396 0.000 1.130 39 Q CA -1.355 53.779 55.803 -1.115 0.000 0.940 39 Q CB 0.156 28.016 28.738 -1.464 0.000 1.146 39 Q HN 0.342 nan 8.270 nan 0.000 0.388 40 P HA 0.066 nan 4.420 nan 0.000 0.272 40 P C -0.985 176.448 177.300 0.222 0.000 1.230 40 P CA -0.241 62.872 63.100 0.022 0.000 0.788 40 P CB 0.757 32.467 31.700 0.016 0.000 0.949 41 T N 3.582 118.257 114.554 0.202 0.000 2.817 41 T HA 0.313 4.663 4.350 0.001 0.000 0.293 41 T C -2.161 172.607 174.700 0.112 0.000 0.964 41 T CA -1.017 61.175 62.100 0.154 0.000 1.085 41 T CB 0.077 68.979 68.868 0.058 0.000 0.921 41 T HN 0.357 nan 8.240 nan 0.000 0.502 42 P HA 0.272 nan 4.420 nan 0.000 0.276 42 P C -2.603 174.505 177.300 -0.319 0.000 1.235 42 P CA -1.502 61.164 63.100 -0.722 0.000 0.772 42 P CB -0.244 31.161 31.700 -0.492 0.000 0.871 43 P HA -0.030 nan 4.420 nan 0.000 0.269 43 P C 0.025 177.378 177.300 0.089 0.000 1.205 43 P CA 0.272 63.361 63.100 -0.018 0.000 0.780 43 P CB 0.156 31.892 31.700 0.060 0.000 0.858 44 A N 2.106 124.958 122.820 0.053 0.000 2.587 44 A HA 0.352 4.673 4.320 0.001 0.000 0.235 44 A C 1.661 179.206 177.584 -0.064 0.000 1.044 44 A CA 0.970 53.008 52.037 0.001 0.000 0.754 44 A CB -1.372 17.622 19.000 -0.011 0.000 0.968 44 A HN 0.893 nan 8.150 nan 0.000 0.509 45 G N 1.532 110.272 108.800 -0.099 0.000 2.454 45 G HA2 -0.297 3.664 3.960 0.001 0.000 0.225 45 G HA3 -0.297 3.664 3.960 0.001 0.000 0.225 45 G C 0.175 174.953 174.900 -0.202 0.000 1.138 45 G CA 0.276 45.251 45.100 -0.209 0.000 0.667 45 G HN 0.956 nan 8.290 nan 0.000 0.512 46 W N 3.185 124.439 121.300 -0.077 0.000 2.381 46 W HA 0.576 5.237 4.660 0.002 0.000 0.321 46 W C 0.647 177.114 176.519 -0.087 0.000 1.407 46 W CA -0.389 56.902 57.345 -0.089 0.000 1.274 46 W CB 0.543 29.908 29.460 -0.158 0.000 1.310 46 W HN 0.093 nan 8.180 nan 0.000 0.551 47 Q N 2.563 122.471 119.800 0.181 0.000 2.257 47 Q HA 0.332 4.673 4.340 0.001 0.000 0.255 47 Q C -0.435 175.650 176.000 0.142 0.000 0.920 47 Q CA -0.698 55.176 55.803 0.118 0.000 0.927 47 Q CB 2.007 30.795 28.738 0.084 0.000 1.229 47 Q HN 0.255 nan 8.270 nan 0.000 0.433 48 V N 3.232 123.217 119.914 0.118 0.000 2.439 48 V HA 0.468 4.588 4.120 0.001 0.000 0.282 48 V C 0.181 176.378 176.094 0.171 0.000 1.039 48 V CA -0.650 61.740 62.300 0.150 0.000 0.913 48 V CB 1.390 33.296 31.823 0.138 0.000 0.983 48 V HN 0.559 nan 8.190 nan 0.000 0.460 49 V N 2.555 122.569 119.914 0.167 0.000 2.709 49 V HA 0.675 4.796 4.120 0.001 0.000 0.308 49 V C -0.476 175.622 176.094 0.007 0.000 1.062 49 V CA -1.049 61.312 62.300 0.101 0.000 0.901 49 V CB 1.816 33.669 31.823 0.051 0.000 1.003 49 V HN 0.898 nan 8.190 nan 0.000 0.425 50 R N 3.082 123.525 120.500 -0.095 0.000 2.294 50 R HA 0.442 4.783 4.340 0.001 0.000 0.319 50 R C -0.178 175.953 176.300 -0.282 0.000 0.984 50 R CA -0.651 55.178 56.100 -0.452 0.000 0.861 50 R CB 1.317 31.380 30.300 -0.395 0.000 1.104 50 R HN 0.958 nan 8.270 nan 0.000 0.451 51 K N 5.910 126.119 120.400 -0.318 0.000 2.412 51 K HA 0.110 4.430 4.320 0.001 0.000 0.284 51 K C -2.081 174.428 176.600 -0.152 0.000 1.046 51 K CA -1.414 54.762 56.287 -0.184 0.000 0.999 51 K CB 0.566 32.968 32.500 -0.163 0.000 0.941 51 K HN 0.359 nan 8.250 nan 0.000 0.474 52 P HA -0.133 nan 4.420 nan 0.000 0.235 52 P C -0.154 177.111 177.300 -0.058 0.000 1.068 52 P CA 1.291 64.354 63.100 -0.062 0.000 0.934 52 P CB -0.124 31.552 31.700 -0.041 0.000 0.863 53 G N 1.982 110.748 108.800 -0.057 0.000 2.289 53 G HA2 -0.135 3.825 3.960 0.001 0.000 0.280 53 G HA3 -0.135 3.825 3.960 0.001 0.000 0.280 53 G C 0.153 175.027 174.900 -0.043 0.000 1.089 53 G CA 0.089 45.168 45.100 -0.034 0.000 0.939 53 G HN 0.779 nan 8.290 nan 0.000 0.499 54 T N -4.572 109.932 114.554 -0.083 0.000 2.754 54 T HA 0.519 4.870 4.350 0.001 0.000 0.296 54 T C 0.713 175.362 174.700 -0.085 0.000 1.205 54 T CA 0.032 62.088 62.100 -0.073 0.000 1.009 54 T CB 1.707 70.522 68.868 -0.090 0.000 1.368 54 T HN 0.525 nan 8.240 nan 0.000 0.509 55 C N 1.300 120.599 119.300 -0.002 0.000 2.614 55 C HA 0.412 4.873 4.460 0.001 0.000 0.299 55 C C 0.915 175.994 174.990 0.149 0.000 1.293 55 C CA -0.243 58.863 59.018 0.147 0.000 1.713 55 C CB -1.778 26.061 27.740 0.166 0.000 1.890 55 C HN 0.866 nan 8.230 nan 0.000 0.602 56 T N 1.931 116.430 114.554 -0.091 0.000 2.733 56 T HA 0.462 4.812 4.350 0.001 0.000 0.294 56 T C -0.645 173.866 174.700 -0.315 0.000 0.956 56 T CA 0.330 62.373 62.100 -0.095 0.000 0.987 56 T CB 0.149 68.966 68.868 -0.085 0.000 0.920 56 T HN 0.137 nan 8.240 nan 0.000 0.470 57 F N 2.269 122.011 119.950 -0.346 0.000 2.458 57 F HA 0.416 4.944 4.527 0.001 0.000 0.336 57 F C 0.440 175.988 175.800 -0.419 0.000 1.114 57 F CA -1.220 56.538 58.000 -0.404 0.000 0.987 57 F CB 1.425 40.092 39.000 -0.556 0.000 1.130 57 F HN 0.355 nan 8.300 nan 0.000 0.458 58 D N 3.652 124.042 120.400 -0.017 0.000 2.217 58 D HA 0.415 5.056 4.640 0.001 0.000 0.243 58 D C -0.559 175.826 176.300 0.143 0.000 1.054 58 D CA -0.198 53.840 54.000 0.064 0.000 0.838 58 D CB 2.154 42.992 40.800 0.063 0.000 1.162 58 D HN 0.376 nan 8.370 nan 0.000 0.472 59 L N 2.664 123.998 121.223 0.185 0.000 2.287 59 L HA 0.248 4.589 4.340 0.001 0.000 0.280 59 L C 0.879 178.002 176.870 0.421 0.000 1.055 59 L CA -0.438 54.532 54.840 0.217 0.000 0.863 59 L CB 0.621 42.668 42.059 -0.020 0.000 1.245 59 L HN 0.360 nan 8.230 nan 0.000 0.432 60 T N -0.016 114.773 114.554 0.392 0.000 2.897 60 T HA 0.697 5.048 4.350 0.001 0.000 0.278 60 T C -0.364 174.494 174.700 0.263 0.000 0.981 60 T CA -0.810 61.499 62.100 0.349 0.000 0.973 60 T CB 2.510 71.485 68.868 0.177 0.000 1.092 60 T HN 0.530 nan 8.240 nan 0.000 0.543 61 K N -0.462 119.965 120.400 0.045 0.000 3.035 61 K HA 0.219 4.540 4.320 0.001 0.000 0.330 61 K C -1.557 174.960 176.600 -0.137 0.000 1.164 61 K CA -0.549 55.618 56.287 -0.199 0.000 0.919 61 K CB 0.876 32.943 32.500 -0.722 0.000 1.368 61 K HN 0.703 nan 8.250 nan 0.000 0.385 62 S N 1.427 117.061 115.700 -0.110 0.000 2.654 62 S HA 0.747 5.218 4.470 0.001 0.000 0.283 62 S C -1.316 173.298 174.600 0.023 0.000 1.180 62 S CA -0.435 57.748 58.200 -0.029 0.000 1.021 62 S CB 0.534 63.716 63.200 -0.031 0.000 1.018 62 S HN 0.400 nan 8.310 nan 0.000 0.532 63 F N 1.770 121.656 119.950 -0.107 0.000 3.287 63 F HA 0.279 4.807 4.527 0.001 0.000 0.379 63 F C -0.346 175.418 175.800 -0.059 0.000 1.268 63 F CA -0.431 57.505 58.000 -0.106 0.000 1.220 63 F CB 0.183 39.109 39.000 -0.124 0.000 1.687 63 F HN 0.821 nan 8.300 nan 0.000 0.648 64 E N 3.662 123.591 120.200 -0.451 0.000 2.297 64 E HA -0.219 4.132 4.350 0.001 0.000 0.228 64 E C 1.069 177.594 176.600 -0.124 0.000 1.213 64 E CA 0.987 57.173 56.400 -0.356 0.000 0.712 64 E CB -1.313 28.060 29.700 -0.544 0.000 1.202 64 E HN 1.367 nan 8.360 nan 0.000 0.376 65 G N -0.098 108.663 108.800 -0.065 0.000 2.176 65 G HA2 -0.327 3.634 3.960 0.001 0.000 0.253 65 G HA3 -0.327 3.634 3.960 0.001 0.000 0.253 65 G C -0.071 174.856 174.900 0.044 0.000 0.979 65 G CA 0.504 45.600 45.100 -0.007 0.000 0.641 65 G HN 0.378 nan 8.290 nan 0.000 0.530 66 E N 0.682 120.930 120.200 0.080 0.000 2.183 66 E HA 0.455 4.806 4.350 0.001 0.000 0.271 66 E C -1.324 175.348 176.600 0.121 0.000 0.919 66 E CA -0.909 55.570 56.400 0.131 0.000 0.781 66 E CB 1.249 31.072 29.700 0.204 0.000 1.140 66 E HN 0.115 nan 8.360 nan 0.000 0.402 67 D N 2.713 123.183 120.400 0.117 0.000 2.347 67 D HA 0.238 4.879 4.640 0.001 0.000 0.235 67 D C -0.785 175.607 176.300 0.153 0.000 1.149 67 D CA -0.326 53.740 54.000 0.109 0.000 0.850 67 D CB 0.771 41.624 40.800 0.088 0.000 1.061 67 D HN 0.079 nan 8.370 nan 0.000 0.487 68 L N 2.218 123.538 121.223 0.162 0.000 2.334 68 L HA 0.561 4.902 4.340 0.001 0.000 0.275 68 L C -0.156 176.910 176.870 0.326 0.000 1.036 68 L CA -0.837 54.152 54.840 0.249 0.000 0.807 68 L CB 1.929 44.138 42.059 0.250 0.000 1.231 68 L HN 0.080 nan 8.230 nan 0.000 0.438 69 V N 2.870 123.004 119.914 0.366 0.000 2.655 69 V HA 0.395 4.516 4.120 0.001 0.000 0.301 69 V C -0.868 175.432 176.094 0.342 0.000 1.082 69 V CA -0.645 61.869 62.300 0.357 0.000 0.899 69 V CB 2.208 34.210 31.823 0.297 0.000 1.014 69 V HN 0.358 nan 8.190 nan 0.000 0.429 70 V N 5.192 125.241 119.914 0.226 0.000 2.293 70 V HA 0.493 4.614 4.120 0.001 0.000 0.275 70 V C 0.206 176.438 176.094 0.230 0.000 1.021 70 V CA -0.530 61.842 62.300 0.121 0.000 0.815 70 V CB 1.319 33.050 31.823 -0.154 0.000 1.025 70 V HN 0.847 nan 8.190 nan 0.000 0.448 71 R N 4.825 125.513 120.500 0.313 0.000 2.312 71 R HA 0.648 4.988 4.340 0.001 0.000 0.311 71 R C -1.279 175.252 176.300 0.386 0.000 1.004 71 R CA -0.395 55.900 56.100 0.325 0.000 0.902 71 R CB 1.160 31.724 30.300 0.441 0.000 1.073 71 R HN 0.743 nan 8.270 nan 0.000 0.457 72 Y N -0.488 119.952 120.300 0.233 0.000 2.597 72 Y HA 0.540 5.090 4.550 0.001 0.000 0.340 72 Y C -1.228 174.818 175.900 0.243 0.000 1.097 72 Y CA -1.129 57.085 58.100 0.191 0.000 1.037 72 Y CB 1.473 39.992 38.460 0.097 0.000 1.305 72 Y HN 0.457 nan 8.280 nan 0.000 0.463 73 S N -0.144 115.749 115.700 0.321 0.000 2.578 73 S HA 0.487 4.957 4.470 0.001 0.000 0.301 73 S C 0.419 175.204 174.600 0.307 0.000 1.091 73 S CA -0.045 58.309 58.200 0.255 0.000 1.032 73 S CB 1.124 64.428 63.200 0.172 0.000 1.064 73 S HN 1.027 nan 8.310 nan 0.000 0.508 74 T N 0.597 115.320 114.554 0.281 0.000 3.122 74 T HA 0.258 4.609 4.350 0.001 0.000 0.250 74 T C 0.490 175.221 174.700 0.053 0.000 1.067 74 T CA -0.386 61.822 62.100 0.179 0.000 0.966 74 T CB -0.445 68.538 68.868 0.192 0.000 1.002 74 T HN 0.429 nan 8.240 nan 0.000 0.542 75 N N 2.697 121.428 118.700 0.052 0.000 2.453 75 N HA 0.183 4.924 4.740 0.001 0.000 0.253 75 N C -0.140 175.325 175.510 -0.076 0.000 1.252 75 N CA 0.225 53.268 53.050 -0.011 0.000 0.917 75 N CB 0.618 39.110 38.487 0.008 0.000 1.117 75 N HN 0.573 nan 8.380 nan 0.000 0.442 76 Q N 0.376 120.110 119.800 -0.110 0.000 2.348 76 Q HA 0.419 4.759 4.340 0.001 0.000 0.271 76 Q C -1.111 174.816 176.000 -0.121 0.000 1.067 76 Q CA -0.743 54.968 55.803 -0.153 0.000 0.839 76 Q CB 2.060 30.686 28.738 -0.187 0.000 1.354 76 Q HN 0.486 nan 8.270 nan 0.000 0.447 77 D N -0.514 119.810 120.400 -0.126 0.000 2.433 77 D HA 0.385 5.026 4.640 0.001 0.000 0.236 77 D C -0.773 175.470 176.300 -0.095 0.000 1.026 77 D CA -0.332 53.611 54.000 -0.095 0.000 0.884 77 D CB 1.794 42.547 40.800 -0.078 0.000 1.384 77 D HN 0.391 nan 8.370 nan 0.000 0.477 83 S N 0.497 116.032 115.700 -0.275 0.000 2.438 83 S HA 0.388 4.859 4.470 0.001 0.000 0.293 83 S C -1.040 173.276 174.600 -0.472 0.000 1.141 83 S CA -0.357 57.705 58.200 -0.231 0.000 1.080 83 S CB 0.238 63.337 63.200 -0.169 0.000 0.978 83 S HN 0.384 nan 8.310 nan 0.000 0.479 84 H N 1.865 120.879 119.070 -0.094 0.000 2.970 84 H HA 0.415 4.972 4.556 0.001 0.000 0.315 84 H C -0.479 174.771 175.328 -0.131 0.000 0.992 84 H CA -0.590 55.392 56.048 -0.110 0.000 1.363 84 H CB 0.708 30.396 29.762 -0.123 0.000 1.532 84 H HN 0.423 nan 8.280 nan 0.000 0.514 85 N N 3.009 121.663 118.700 -0.076 0.000 2.430 85 N HA 0.509 5.250 4.740 0.001 0.000 0.298 85 N C -0.382 174.962 175.510 -0.277 0.000 1.130 85 N CA -0.624 52.294 53.050 -0.221 0.000 0.894 85 N CB 2.434 40.733 38.487 -0.313 0.000 1.209 85 N HN 0.590 nan 8.380 nan 0.000 0.503 86 I N -2.337 117.975 120.570 -0.431 0.000 2.730 86 I HA 0.599 4.769 4.170 0.001 0.000 0.298 86 I C -1.429 174.327 176.117 -0.602 0.000 1.089 86 I CA -0.923 60.168 61.300 -0.348 0.000 1.041 86 I CB 1.690 39.595 38.000 -0.158 0.000 1.235 86 I HN 0.133 nan 8.210 nan 0.000 0.423 87 F N 4.544 124.468 119.950 -0.043 0.000 2.382 87 F HA 0.518 5.046 4.527 0.001 0.000 0.361 87 F C -0.154 175.425 175.800 -0.369 0.000 1.109 87 F CA -0.926 56.932 58.000 -0.238 0.000 1.031 87 F CB 1.883 40.755 39.000 -0.214 0.000 1.234 87 F HN 0.140 nan 8.300 nan 0.000 0.445 88 V N 4.387 124.163 119.914 -0.229 0.000 2.385 88 V HA 0.227 4.348 4.120 0.001 0.000 0.269 88 V C -0.707 175.246 176.094 -0.236 0.000 1.043 88 V CA -0.824 61.392 62.300 -0.140 0.000 0.906 88 V CB 0.060 31.849 31.823 -0.056 0.000 0.995 88 V HN 0.476 nan 8.190 nan 0.000 0.467 89 Y N 5.097 125.483 120.300 0.143 0.000 2.331 89 Y HA 0.630 5.181 4.550 0.001 0.000 0.338 89 Y C 0.200 176.189 175.900 0.148 0.000 0.976 89 Y CA -0.760 57.420 58.100 0.133 0.000 1.137 89 Y CB 1.321 39.844 38.460 0.106 0.000 1.172 89 Y HN 0.461 nan 8.280 nan 0.000 0.478 90 I N 3.941 124.680 120.570 0.282 0.000 2.382 90 I HA 0.341 4.512 4.170 0.001 0.000 0.285 90 I C -0.380 175.890 176.117 0.255 0.000 1.007 90 I CA -0.332 61.122 61.300 0.256 0.000 1.142 90 I CB 1.398 39.557 38.000 0.266 0.000 1.289 90 I HN 0.569 nan 8.210 nan 0.000 0.453 91 T N 5.313 119.997 114.554 0.217 0.000 2.925 91 T HA 0.506 4.857 4.350 0.001 0.000 0.285 91 T C -0.307 174.490 174.700 0.162 0.000 1.021 91 T CA -0.629 61.582 62.100 0.184 0.000 1.042 91 T CB 1.940 70.892 68.868 0.141 0.000 1.037 91 T HN 0.487 nan 8.240 nan 0.000 0.481 92 Q N 0.544 120.432 119.800 0.146 0.000 2.445 92 Q HA 0.417 4.758 4.340 0.001 0.000 0.281 92 Q C 0.745 176.797 176.000 0.088 0.000 1.101 92 Q CA -1.178 54.697 55.803 0.120 0.000 0.833 92 Q CB 1.240 30.054 28.738 0.127 0.000 1.416 92 Q HN 0.273 nan 8.270 nan 0.000 0.451 93 K N 0.833 121.274 120.400 0.068 0.000 2.160 93 K HA -0.212 4.109 4.320 0.001 0.000 0.206 93 K C 1.371 178.000 176.600 0.048 0.000 1.047 93 K CA 1.657 57.973 56.287 0.049 0.000 0.930 93 K CB -0.300 32.222 32.500 0.037 0.000 0.720 93 K HN 0.523 nan 8.250 nan 0.000 0.450 94 N N -0.205 118.528 118.700 0.055 0.000 2.331 94 N HA -0.120 4.621 4.740 0.001 0.000 0.180 94 N C 1.065 176.610 175.510 0.058 0.000 1.019 94 N CA 1.737 54.818 53.050 0.051 0.000 0.881 94 N CB 0.235 38.752 38.487 0.050 0.000 0.972 94 N HN 0.317 nan 8.380 nan 0.000 0.435 95 G N -0.826 108.018 108.800 0.074 0.000 2.218 95 G HA2 -0.276 3.685 3.960 0.001 0.000 0.216 95 G HA3 -0.276 3.685 3.960 0.001 0.000 0.216 95 G C -0.074 174.897 174.900 0.117 0.000 0.994 95 G CA 0.173 45.322 45.100 0.081 0.000 0.637 95 G HN 0.563 nan 8.290 nan 0.000 0.505 96 Q N 1.803 121.679 119.800 0.127 0.000 2.247 96 Q HA 0.501 4.841 4.340 0.001 0.000 0.288 96 Q C -0.133 176.009 176.000 0.237 0.000 1.079 96 Q CA 1.154 57.060 55.803 0.172 0.000 0.932 96 Q CB 0.295 29.113 28.738 0.133 0.000 1.133 96 Q HN 0.268 nan 8.270 nan 0.000 0.377 97 T N 5.059 119.802 114.554 0.315 0.000 2.812 97 T HA 0.411 4.762 4.350 0.001 0.000 0.282 97 T C -0.570 174.375 174.700 0.409 0.000 0.990 97 T CA -0.620 61.689 62.100 0.348 0.000 0.960 97 T CB 0.801 69.865 68.868 0.325 0.000 0.948 97 T HN 0.651 nan 8.240 nan 0.000 0.438 98 M N 3.303 123.077 119.600 0.290 0.000 2.277 98 M HA 0.415 4.896 4.480 0.001 0.000 0.350 98 M C -0.623 175.695 176.300 0.030 0.000 1.180 98 M CA -0.506 54.769 55.300 -0.041 0.000 1.103 98 M CB 1.252 33.816 32.600 -0.060 0.000 1.577 98 M HN 0.592 nan 8.290 nan 0.000 0.459 99 Q N 3.380 123.116 119.800 -0.106 0.000 2.325 99 Q HA 0.665 5.006 4.340 0.001 0.000 0.270 99 Q C -1.955 173.941 176.000 -0.175 0.000 1.020 99 Q CA -0.590 55.162 55.803 -0.085 0.000 0.785 99 Q CB 1.932 30.749 28.738 0.131 0.000 1.259 99 Q HN 0.847 nan 8.270 nan 0.000 0.452 100 A N 4.042 126.761 122.820 -0.168 0.000 2.303 100 A HA 0.497 4.817 4.320 0.001 0.000 0.320 100 A C -1.289 176.229 177.584 -0.110 0.000 1.192 100 A CA -0.717 51.244 52.037 -0.128 0.000 0.821 100 A CB 0.980 19.925 19.000 -0.091 0.000 1.188 100 A HN 0.762 nan 8.150 nan 0.000 0.492 101 D N 1.835 122.187 120.400 -0.080 0.000 2.274 101 D HA 0.589 5.230 4.640 0.001 0.000 0.239 101 D C -0.709 175.499 176.300 -0.154 0.000 1.104 101 D CA 0.387 54.321 54.000 -0.110 0.000 0.840 101 D CB 1.253 42.043 40.800 -0.016 0.000 1.100 101 D HN 0.316 nan 8.370 nan 0.000 0.477 102 L N 1.233 122.325 121.223 -0.219 0.000 2.401 102 L HA 0.526 4.867 4.340 0.001 0.000 0.266 102 L C 0.070 176.829 176.870 -0.185 0.000 0.991 102 L CA -0.853 53.888 54.840 -0.166 0.000 0.818 102 L CB 2.062 44.041 42.059 -0.134 0.000 1.321 102 L HN 0.280 nan 8.230 nan 0.000 0.413 103 S N 1.405 117.028 115.700 -0.128 0.000 2.501 103 S HA 0.796 5.267 4.470 0.001 0.000 0.301 103 S C -0.479 174.077 174.600 -0.073 0.000 1.096 103 S CA -0.677 57.461 58.200 -0.103 0.000 1.063 103 S CB 1.096 64.248 63.200 -0.080 0.000 1.042 103 S HN 0.445 nan 8.310 nan 0.000 0.494 104 I N 3.518 124.056 120.570 -0.054 0.000 2.306 104 I HA 0.262 4.433 4.170 0.001 0.000 0.288 104 I C 0.980 177.084 176.117 -0.022 0.000 1.036 104 I CA -0.559 60.710 61.300 -0.052 0.000 1.221 104 I CB 0.803 38.754 38.000 -0.081 0.000 1.385 104 I HN 0.706 nan 8.210 nan 0.000 0.472 105 E N 5.353 125.538 120.200 -0.026 0.000 2.004 105 E HA -0.085 4.266 4.350 0.001 0.000 0.193 105 E C 0.069 176.663 176.600 -0.011 0.000 0.985 105 E CA 1.266 57.659 56.400 -0.011 0.000 0.832 105 E CB 0.007 29.698 29.700 -0.015 0.000 0.787 105 E HN 0.625 nan 8.360 nan 0.000 0.466 106 E N -0.910 119.277 120.200 -0.022 0.000 3.386 106 E HA 0.502 4.852 4.350 0.001 0.000 0.236 106 E C 0.370 176.949 176.600 -0.036 0.000 1.227 106 E CA 0.166 56.550 56.400 -0.026 0.000 0.970 106 E CB 0.895 30.585 29.700 -0.017 0.000 1.343 106 E HN 0.357 nan 8.360 nan 0.000 0.397 107 G N 1.573 110.343 108.800 -0.051 0.000 2.396 107 G HA2 -0.411 3.550 3.960 0.001 0.000 0.242 107 G HA3 -0.411 3.550 3.960 0.001 0.000 0.242 107 G C 0.375 175.247 174.900 -0.047 0.000 1.069 107 G CA 0.536 45.605 45.100 -0.052 0.000 0.633 107 G HN 0.606 nan 8.290 nan 0.000 0.517 108 E N 0.710 120.887 120.200 -0.038 0.000 2.322 108 E HA 0.702 5.053 4.350 0.001 0.000 0.257 108 E C -0.150 176.424 176.600 -0.042 0.000 1.155 108 E CA -0.930 55.450 56.400 -0.034 0.000 0.936 108 E CB 1.032 30.719 29.700 -0.022 0.000 1.130 108 E HN 0.382 nan 8.360 nan 0.000 0.465 109 L N 1.040 122.240 121.223 -0.039 0.000 2.346 109 L HA 0.467 4.808 4.340 0.001 0.000 0.276 109 L C -1.081 175.765 176.870 -0.040 0.000 1.006 109 L CA -1.301 53.510 54.840 -0.048 0.000 0.817 109 L CB 2.102 44.130 42.059 -0.053 0.000 1.272 109 L HN 0.420 nan 8.230 nan 0.000 0.421 110 V N 3.985 123.870 119.914 -0.049 0.000 2.443 110 V HA 0.267 4.388 4.120 0.001 0.000 0.293 110 V C -0.243 175.817 176.094 -0.056 0.000 1.021 110 V CA -0.588 61.686 62.300 -0.044 0.000 0.848 110 V CB 1.962 33.761 31.823 -0.040 0.000 0.998 110 V HN 0.438 nan 8.190 nan 0.000 0.424 111 L N 5.010 126.202 121.223 -0.051 0.000 2.418 111 L HA 0.357 4.698 4.340 0.001 0.000 0.274 111 L C 0.831 177.667 176.870 -0.057 0.000 1.135 111 L CA 0.989 55.793 54.840 -0.059 0.000 0.870 111 L CB 0.222 42.249 42.059 -0.054 0.000 1.154 111 L HN 0.678 nan 8.230 nan 0.000 0.462 112 N N 3.171 121.832 118.700 -0.065 0.000 2.397 112 N HA 0.147 4.887 4.740 0.001 0.000 0.190 112 N C -0.311 175.167 175.510 -0.052 0.000 1.099 112 N CA -0.138 52.879 53.050 -0.055 0.000 0.876 112 N CB 0.383 38.834 38.487 -0.059 0.000 1.143 112 N HN 0.603 nan 8.380 nan 0.000 0.468 113 N N 0.552 119.213 118.700 -0.065 0.000 2.555 113 N HA 0.324 5.065 4.740 0.001 0.000 0.265 113 N C -2.135 173.309 175.510 -0.109 0.000 1.135 113 N CA -0.270 52.733 53.050 -0.078 0.000 0.925 113 N CB 1.965 40.420 38.487 -0.053 0.000 1.662 113 N HN -0.132 nan 8.380 nan 0.000 0.489 114 I N 3.054 123.533 120.570 -0.151 0.000 2.534 114 I HA 0.460 4.631 4.170 0.001 0.000 0.288 114 I C -0.170 175.760 176.117 -0.313 0.000 1.077 114 I CA -0.603 60.560 61.300 -0.228 0.000 1.051 114 I CB 1.984 39.865 38.000 -0.197 0.000 1.234 114 I HN 0.529 nan 8.210 nan 0.000 0.425 115 R N 4.222 124.456 120.500 -0.443 0.000 2.846 115 R HA 0.778 5.119 4.340 0.001 0.000 0.263 115 R C -1.947 173.901 176.300 -0.755 0.000 1.080 115 R CA -0.814 55.002 56.100 -0.474 0.000 0.961 115 R CB 1.937 32.005 30.300 -0.388 0.000 1.231 115 R HN 0.247 nan 8.270 nan 0.000 0.465 116 F N -0.810 118.949 119.950 -0.318 0.000 2.613 116 F HA 0.586 5.114 4.527 0.001 0.000 0.314 116 F C -1.077 174.441 175.800 -0.469 0.000 1.075 116 F CA -0.668 57.194 58.000 -0.230 0.000 0.945 116 F CB 2.181 41.143 39.000 -0.063 0.000 1.310 116 F HN 0.370 nan 8.300 nan 0.000 0.467 117 Y N 0.067 120.535 120.300 0.280 0.000 2.553 117 Y HA 0.298 4.849 4.550 0.001 0.000 0.347 117 Y C 0.445 176.437 175.900 0.152 0.000 1.019 117 Y CA -1.054 57.151 58.100 0.175 0.000 1.032 117 Y CB 1.257 39.793 38.460 0.127 0.000 1.284 117 Y HN 0.459 nan 8.280 nan 0.000 0.466 118 D N 0.681 121.238 120.400 0.263 0.000 2.097 118 D HA -0.105 4.536 4.640 0.001 0.000 0.197 118 D C 0.194 176.583 176.300 0.150 0.000 0.984 118 D CA 1.482 55.580 54.000 0.164 0.000 0.826 118 D CB 0.219 41.089 40.800 0.116 0.000 0.973 118 D HN 0.771 nan 8.370 nan 0.000 0.460 119 E N -0.927 119.358 120.200 0.142 0.000 2.277 119 E HA 0.651 5.002 4.350 0.001 0.000 0.266 119 E C 0.075 176.711 176.600 0.059 0.000 0.901 119 E CA -0.796 55.657 56.400 0.087 0.000 0.782 119 E CB 2.048 31.776 29.700 0.046 0.000 1.228 119 E HN -0.115 nan 8.360 nan 0.000 0.424 120 A N 2.137 124.974 122.820 0.029 0.000 2.067 120 A HA -0.036 4.285 4.320 0.001 0.000 0.219 120 A C 2.096 179.605 177.584 -0.126 0.000 1.158 120 A CA 1.567 53.588 52.037 -0.027 0.000 0.661 120 A CB -0.814 18.183 19.000 -0.004 0.000 0.801 120 A HN 0.749 nan 8.150 nan 0.000 0.452 121 A N 0.067 122.831 122.820 -0.094 0.000 1.845 121 A HA -0.093 4.228 4.320 0.001 0.000 0.215 121 A C 2.061 179.539 177.584 -0.177 0.000 1.195 121 A CA 1.751 53.716 52.037 -0.119 0.000 0.616 121 A CB -0.790 18.168 19.000 -0.070 0.000 0.832 121 A HN 0.822 nan 8.150 nan 0.000 0.443 122 L N -0.345 120.782 121.223 -0.161 0.000 2.187 122 L HA -0.100 4.241 4.340 0.001 0.000 0.213 122 L C 2.469 179.062 176.870 -0.461 0.000 1.100 122 L CA 2.089 56.805 54.840 -0.207 0.000 0.765 122 L CB -0.700 41.308 42.059 -0.085 0.000 0.904 122 L HN 0.373 nan 8.230 nan 0.000 0.437 123 A N -0.725 121.706 122.820 -0.648 0.000 1.874 123 A HA -0.114 4.207 4.320 0.001 0.000 0.214 123 A C 2.218 179.445 177.584 -0.595 0.000 1.189 123 A CA 1.486 52.977 52.037 -0.910 0.000 0.615 123 A CB -0.289 18.311 19.000 -0.666 0.000 0.830 123 A HN 0.472 nan 8.150 nan 0.000 0.443 124 K N -0.023 120.027 120.400 -0.583 0.000 2.393 124 K HA 0.061 4.382 4.320 0.001 0.000 0.193 124 K C -0.254 176.134 176.600 -0.354 0.000 1.026 124 K CA -0.083 55.823 56.287 -0.635 0.000 1.064 124 K CB 0.266 32.413 32.500 -0.588 0.000 0.833 124 K HN 0.319 nan 8.250 nan 0.000 0.521 125 D N 2.793 123.028 120.400 -0.275 0.000 2.401 125 D HA -0.032 4.609 4.640 0.001 0.000 0.254 125 D C 0.117 176.323 176.300 -0.157 0.000 1.192 125 D CA 0.394 54.285 54.000 -0.182 0.000 0.885 125 D CB 0.906 41.618 40.800 -0.147 0.000 1.147 125 D HN 0.166 nan 8.370 nan 0.000 0.478 126 T N 0.458 114.935 114.554 -0.127 0.000 2.770 126 T HA 0.630 4.981 4.350 0.001 0.000 0.281 126 T C 0.671 175.325 174.700 -0.076 0.000 0.981 126 T CA 0.021 62.061 62.100 -0.100 0.000 0.955 126 T CB 1.154 69.972 68.868 -0.084 0.000 1.060 126 T HN 0.657 nan 8.240 nan 0.000 0.531 127 G N -1.049 107.715 108.800 -0.059 0.000 2.675 127 G HA2 0.354 4.315 3.960 0.001 0.000 0.686 127 G HA3 0.354 4.315 3.960 0.001 0.000 0.686 127 G C 0.598 175.474 174.900 -0.040 0.000 1.215 127 G CA -0.233 44.840 45.100 -0.045 0.000 0.777 127 G HN 1.349 nan 8.290 nan 0.000 0.638 128 A N 0.349 123.152 122.820 -0.028 0.000 1.883 128 A HA 0.009 4.330 4.320 0.001 0.000 0.217 128 A C 2.160 179.733 177.584 -0.019 0.000 1.186 128 A CA 2.404 54.428 52.037 -0.021 0.000 0.624 128 A CB -0.369 18.623 19.000 -0.014 0.000 0.822 128 A HN 0.787 nan 8.150 nan 0.000 0.444 129 E N -0.208 119.981 120.200 -0.018 0.000 2.106 129 E HA -0.076 4.274 4.350 0.001 0.000 0.192 129 E C 2.354 178.945 176.600 -0.016 0.000 0.984 129 E CA 1.121 57.513 56.400 -0.013 0.000 0.806 129 E CB -0.574 29.119 29.700 -0.012 0.000 0.750 129 E HN 0.569 nan 8.360 nan 0.000 0.458 130 A N 1.290 124.092 122.820 -0.030 0.000 1.877 130 A HA -0.238 4.083 4.320 0.001 0.000 0.216 130 A C 2.174 179.739 177.584 -0.033 0.000 1.186 130 A CA 1.916 53.928 52.037 -0.042 0.000 0.620 130 A CB -0.515 18.442 19.000 -0.073 0.000 0.822 130 A HN 0.221 nan 8.150 nan 0.000 0.443 131 E N 0.088 120.266 120.200 -0.036 0.000 2.058 131 E HA -0.140 4.211 4.350 0.001 0.000 0.194 131 E C 2.051 178.651 176.600 0.000 0.000 0.997 131 E CA 1.754 58.139 56.400 -0.025 0.000 0.801 131 E CB -0.423 29.259 29.700 -0.031 0.000 0.746 131 E HN 0.501 nan 8.360 nan 0.000 0.450 132 A N 0.587 123.408 122.820 0.001 0.000 1.883 132 A HA -0.247 4.073 4.320 0.001 0.000 0.217 132 A C 2.123 179.723 177.584 0.026 0.000 1.186 132 A CA 1.972 54.016 52.037 0.012 0.000 0.624 132 A CB -0.520 18.485 19.000 0.008 0.000 0.822 132 A HN 0.202 nan 8.150 nan 0.000 0.444 133 K N -0.831 119.585 120.400 0.027 0.000 2.097 133 K HA -0.096 4.225 4.320 0.001 0.000 0.206 133 K C 2.369 179.017 176.600 0.080 0.000 1.049 133 K CA 1.319 57.634 56.287 0.047 0.000 0.933 133 K CB -0.148 32.377 32.500 0.040 0.000 0.717 133 K HN 0.393 nan 8.250 nan 0.000 0.442 134 R N 0.492 121.044 120.500 0.088 0.000 2.075 134 R HA -0.053 4.288 4.340 0.001 0.000 0.232 134 R C 1.829 178.192 176.300 0.105 0.000 1.126 134 R CA 1.199 57.390 56.100 0.153 0.000 0.963 134 R CB -0.283 30.105 30.300 0.146 0.000 0.858 134 R HN 0.212 nan 8.270 nan 0.000 0.435 135 N N 0.971 119.709 118.700 0.063 0.000 2.289 135 N HA -0.157 4.583 4.740 0.001 0.000 0.184 135 N C 1.264 176.803 175.510 0.049 0.000 1.016 135 N CA 1.158 54.236 53.050 0.046 0.000 0.872 135 N CB -0.035 38.470 38.487 0.031 0.000 0.973 135 N HN 0.423 nan 8.380 nan 0.000 0.433 136 E N -0.036 120.198 120.200 0.057 0.000 2.230 136 E HA 0.065 4.415 4.350 0.001 0.000 0.192 136 E C 0.408 177.051 176.600 0.073 0.000 0.987 136 E CA 0.052 56.487 56.400 0.057 0.000 0.841 136 E CB 0.263 29.994 29.700 0.051 0.000 0.783 136 E HN 0.279 nan 8.360 nan 0.000 0.481 137 L N 0.780 122.055 121.223 0.085 0.000 2.475 137 L HA 0.070 4.411 4.340 0.001 0.000 0.253 137 L C 0.432 177.371 176.870 0.115 0.000 1.198 137 L CA -0.738 54.161 54.840 0.099 0.000 0.814 137 L CB -0.066 42.050 42.059 0.095 0.000 1.134 137 L HN 0.084 nan 8.230 nan 0.000 0.478 138 Y N 0.868 121.163 120.300 -0.009 0.000 2.677 138 Y HA -0.081 4.470 4.550 0.001 0.000 0.335 138 Y C 1.444 177.323 175.900 -0.036 0.000 1.162 138 Y CA -0.318 57.774 58.100 -0.014 0.000 1.483 138 Y CB 0.503 38.957 38.460 -0.010 0.000 1.209 138 Y HN 0.640 nan 8.280 nan 0.000 0.528 139 T N 2.305 116.636 114.554 -0.371 0.000 3.113 139 T HA 0.436 4.787 4.350 0.001 0.000 0.256 139 T C 0.813 175.168 174.700 -0.575 0.000 1.131 139 T CA 0.350 62.233 62.100 -0.361 0.000 1.074 139 T CB -0.796 67.963 68.868 -0.180 0.000 0.944 139 T HN 1.398 nan 8.240 nan 0.000 0.516 140 G N 2.114 110.164 108.800 -1.250 0.000 2.662 140 G HA2 0.112 4.072 3.960 0.001 0.000 0.686 140 G HA3 0.112 4.072 3.960 0.001 0.000 0.686 140 G C -3.010 171.570 174.900 -0.533 0.000 1.271 140 G CA -0.694 43.843 45.100 -0.937 0.000 0.816 140 G HN 0.383 nan 8.290 nan 0.000 0.608 141 P HA 0.432 nan 4.420 nan 0.000 0.275 141 P C 0.306 177.588 177.300 -0.032 0.000 1.266 141 P CA -0.535 62.573 63.100 0.014 0.000 0.793 141 P CB 0.568 32.320 31.700 0.086 0.000 1.074 142 L N 1.392 122.619 121.223 0.007 0.000 2.385 142 L HA 0.022 4.363 4.340 0.001 0.000 0.281 142 L C 2.050 178.924 176.870 0.007 0.000 1.106 142 L CA -0.441 54.406 54.840 0.012 0.000 0.856 142 L CB 0.597 42.684 42.059 0.046 0.000 1.186 142 L HN 0.229 nan 8.230 nan 0.000 0.453 143 V N -0.159 119.748 119.914 -0.012 0.000 2.568 143 V HA -0.321 3.799 4.120 0.001 0.000 0.253 143 V C 2.179 178.247 176.094 -0.045 0.000 1.072 143 V CA 2.042 64.319 62.300 -0.037 0.000 1.084 143 V CB -0.961 30.832 31.823 -0.049 0.000 0.676 143 V HN 0.967 nan 8.190 nan 0.000 0.469 144 H N 1.691 120.710 119.070 -0.087 0.000 2.352 144 H HA -0.109 4.448 4.556 0.001 0.000 0.299 144 H C 2.113 177.388 175.328 -0.087 0.000 1.097 144 H CA 2.419 58.412 56.048 -0.092 0.000 1.311 144 H CB -0.286 29.452 29.762 -0.040 0.000 1.377 144 H HN 0.620 nan 8.280 nan 0.000 0.504 145 E N -0.108 119.974 120.200 -0.196 0.000 2.482 145 E HA -0.002 4.349 4.350 0.001 0.000 0.196 145 E C -0.119 176.399 176.600 -0.138 0.000 1.047 145 E CA -0.269 56.012 56.400 -0.199 0.000 0.869 145 E CB 0.157 29.826 29.700 -0.052 0.000 0.836 145 E HN 0.256 nan 8.360 nan 0.000 0.520 146 L N 2.120 123.253 121.223 -0.150 0.000 2.456 146 L HA -0.033 4.308 4.340 0.001 0.000 0.272 146 L C 0.696 177.500 176.870 -0.110 0.000 1.189 146 L CA 0.477 55.252 54.840 -0.109 0.000 0.846 146 L CB 0.234 42.229 42.059 -0.107 0.000 1.111 146 L HN -0.016 nan 8.230 nan 0.000 0.475 147 D N 1.728 122.117 120.400 -0.018 0.000 2.531 147 D HA -0.180 4.460 4.640 0.001 0.000 0.239 147 D C 0.515 176.852 176.300 0.062 0.000 1.144 147 D CA 0.331 54.366 54.000 0.059 0.000 0.869 147 D CB 0.463 41.291 40.800 0.046 0.000 1.160 147 D HN 0.411 nan 8.370 nan 0.000 0.484 148 Y N 2.414 122.701 120.300 -0.022 0.000 2.403 148 Y HA -0.163 4.388 4.550 0.001 0.000 0.291 148 Y C 2.055 177.954 175.900 -0.001 0.000 1.143 148 Y CA 1.059 59.151 58.100 -0.013 0.000 1.257 148 Y CB -0.140 38.312 38.460 -0.013 0.000 0.984 148 Y HN 0.513 nan 8.280 nan 0.000 0.550 149 D N -0.226 120.259 120.400 0.142 0.000 2.117 149 D HA -0.168 4.473 4.640 0.001 0.000 0.198 149 D C 2.084 178.415 176.300 0.052 0.000 0.982 149 D CA 0.836 54.886 54.000 0.083 0.000 0.828 149 D CB -0.226 40.611 40.800 0.062 0.000 0.967 149 D HN 0.224 nan 8.370 nan 0.000 0.464 150 L N -0.147 121.097 121.223 0.034 0.000 2.093 150 L HA 0.003 4.343 4.340 0.001 0.000 0.208 150 L C 2.080 178.948 176.870 -0.004 0.000 1.085 150 L CA 1.207 56.054 54.840 0.013 0.000 0.755 150 L CB -0.691 41.371 42.059 0.004 0.000 0.904 150 L HN 0.157 nan 8.230 nan 0.000 0.435 151 L N -0.090 121.114 121.223 -0.032 0.000 2.046 151 L HA -0.184 4.157 4.340 0.001 0.000 0.208 151 L C 2.271 179.127 176.870 -0.023 0.000 1.077 151 L CA 1.577 56.375 54.840 -0.070 0.000 0.747 151 L CB -0.994 40.948 42.059 -0.195 0.000 0.896 151 L HN 0.368 nan 8.230 nan 0.000 0.432 152 N N -1.099 117.609 118.700 0.014 0.000 2.084 152 N HA -0.185 4.556 4.740 0.001 0.000 0.190 152 N C 1.909 177.447 175.510 0.047 0.000 1.030 152 N CA 1.783 54.857 53.050 0.040 0.000 0.849 152 N CB -0.800 37.725 38.487 0.062 0.000 1.012 152 N HN 0.394 nan 8.380 nan 0.000 0.423 153 C N 0.100 119.429 119.300 0.047 0.000 2.422 153 C HA 0.017 4.478 4.460 0.001 0.000 0.279 153 C C 2.823 177.865 174.990 0.087 0.000 1.305 153 C CA 0.231 59.288 59.018 0.065 0.000 1.757 153 C CB -0.833 26.938 27.740 0.050 0.000 1.962 153 C HN 0.206 nan 8.230 nan 0.000 0.499 154 V N 0.156 120.100 119.914 0.051 0.000 2.379 154 V HA -0.192 3.929 4.120 0.001 0.000 0.245 154 V C 2.508 178.671 176.094 0.115 0.000 1.044 154 V CA 1.497 63.832 62.300 0.058 0.000 1.036 154 V CB -0.509 31.312 31.823 -0.004 0.000 0.664 154 V HN 0.432 nan 8.190 nan 0.000 0.453 155 M N -0.194 119.445 119.600 0.064 0.000 2.117 155 M HA -0.143 4.338 4.480 0.001 0.000 0.262 155 M C 2.271 178.610 176.300 0.065 0.000 1.065 155 M CA 1.909 57.239 55.300 0.051 0.000 1.114 155 M CB -1.570 31.043 32.600 0.022 0.000 1.361 155 M HN 0.375 nan 8.290 nan 0.000 0.408 156 T N -0.526 114.075 114.554 0.079 0.000 2.746 156 T HA -0.189 4.162 4.350 0.001 0.000 0.267 156 T C 1.661 176.414 174.700 0.089 0.000 1.039 156 T CA 1.273 63.416 62.100 0.073 0.000 1.142 156 T CB -0.511 68.403 68.868 0.077 0.000 0.866 156 T HN 0.398 nan 8.240 nan 0.000 0.444 157 Y N 1.495 121.801 120.300 0.010 0.000 2.207 157 Y HA -0.102 4.449 4.550 0.001 0.000 0.287 157 Y C 1.904 177.788 175.900 -0.027 0.000 1.156 157 Y CA 1.164 59.271 58.100 0.012 0.000 1.182 157 Y CB -0.386 38.094 38.460 0.033 0.000 0.979 157 Y HN 0.146 nan 8.280 nan 0.000 0.521 158 L N -0.223 121.052 121.223 0.087 0.000 2.068 158 L HA -0.146 4.194 4.340 0.001 0.000 0.204 158 L C 2.320 179.134 176.870 -0.093 0.000 1.076 158 L CA 1.532 56.363 54.840 -0.016 0.000 0.753 158 L CB -0.490 41.600 42.059 0.052 0.000 0.910 158 L HN 0.187 nan 8.230 nan 0.000 0.439 159 E N 0.054 120.225 120.200 -0.048 0.000 2.204 159 E HA -0.265 4.086 4.350 0.001 0.000 0.195 159 E C 1.815 178.366 176.600 -0.082 0.000 0.990 159 E CA 0.831 57.204 56.400 -0.046 0.000 0.821 159 E CB 0.026 29.718 29.700 -0.014 0.000 0.750 159 E HN 0.121 nan 8.360 nan 0.000 0.477 160 K N 1.231 121.550 120.400 -0.135 0.000 2.439 160 K HA -0.030 4.290 4.320 0.001 0.000 0.197 160 K C 1.209 177.561 176.600 -0.413 0.000 1.041 160 K CA 0.746 56.932 56.287 -0.167 0.000 0.970 160 K CB 0.183 32.615 32.500 -0.112 0.000 0.773 160 K HN -0.090 nan 8.250 nan 0.000 0.479 161 R N -1.454 118.738 120.500 -0.514 0.000 2.468 161 R HA 0.216 4.557 4.340 0.001 0.000 0.280 161 R C 0.463 176.651 176.300 -0.188 0.000 0.963 161 R CA 0.511 56.163 56.100 -0.747 0.000 1.083 161 R CB 0.662 30.524 30.300 -0.730 0.000 1.200 161 R HN 0.358 nan 8.270 nan 0.000 0.541 162 G N 0.312 109.099 108.800 -0.023 0.000 2.175 162 G HA2 -0.247 3.714 3.960 0.001 0.000 0.244 162 G HA3 -0.247 3.714 3.960 0.001 0.000 0.244 162 G C 0.172 175.185 174.900 0.187 0.000 0.982 162 G CA -0.020 45.216 45.100 0.227 0.000 0.641 162 G HN 0.143 nan 8.290 nan 0.000 0.527 163 V N 2.834 122.793 119.914 0.075 0.000 2.229 163 V HA 0.496 4.617 4.120 0.001 0.000 0.245 163 V C 0.402 176.474 176.094 -0.038 0.000 1.243 163 V CA 0.589 62.874 62.300 -0.025 0.000 1.176 163 V CB -0.105 31.702 31.823 -0.026 0.000 1.323 163 V HN 0.647 nan 8.190 nan 0.000 0.499 164 D N 1.005 121.380 120.400 -0.042 0.000 2.837 164 D HA 0.289 4.929 4.640 0.001 0.000 0.294 164 D C 0.727 177.000 176.300 -0.044 0.000 1.158 164 D CA -0.777 53.204 54.000 -0.032 0.000 1.073 164 D CB 0.813 41.607 40.800 -0.010 0.000 1.419 164 D HN 0.082 nan 8.370 nan 0.000 0.584 165 E N -0.538 119.643 120.200 -0.031 0.000 2.204 165 E HA -0.078 4.273 4.350 0.001 0.000 0.194 165 E C 1.346 177.926 176.600 -0.034 0.000 0.989 165 E CA 0.709 57.088 56.400 -0.035 0.000 0.824 165 E CB -0.017 29.669 29.700 -0.024 0.000 0.756 165 E HN 0.330 nan 8.360 nan 0.000 0.477 166 K N 0.337 120.724 120.400 -0.022 0.000 2.296 166 K HA -0.057 4.263 4.320 0.001 0.000 0.200 166 K C 1.975 178.566 176.600 -0.015 0.000 1.048 166 K CA 0.349 56.630 56.287 -0.010 0.000 0.966 166 K CB 0.104 32.606 32.500 0.004 0.000 0.754 166 K HN 0.033 nan 8.250 nan 0.000 0.466 167 L N 0.431 121.620 121.223 -0.056 0.000 2.127 167 L HA 0.062 4.403 4.340 0.001 0.000 0.203 167 L C 2.155 178.972 176.870 -0.088 0.000 1.080 167 L CA 1.456 56.227 54.840 -0.115 0.000 0.768 167 L CB -0.691 41.227 42.059 -0.234 0.000 0.924 167 L HN 0.133 nan 8.230 nan 0.000 0.444 168 G N -1.231 107.508 108.800 -0.101 0.000 2.462 168 G HA2 -0.302 3.659 3.960 0.001 0.000 0.220 168 G HA3 -0.302 3.659 3.960 0.001 0.000 0.220 168 G C 1.482 176.314 174.900 -0.114 0.000 1.121 168 G CA 0.839 45.868 45.100 -0.118 0.000 0.758 168 G HN 0.514 nan 8.290 nan 0.000 0.559 169 E N -0.558 119.603 120.200 -0.065 0.000 2.072 169 E HA -0.097 4.253 4.350 0.001 0.000 0.190 169 E C 2.002 178.576 176.600 -0.044 0.000 0.982 169 E CA 0.466 56.832 56.400 -0.056 0.000 0.803 169 E CB -0.213 29.474 29.700 -0.021 0.000 0.755 169 E HN 0.396 nan 8.360 nan 0.000 0.453 170 F N 1.307 121.172 119.950 -0.141 0.000 2.031 170 F HA -0.242 4.286 4.527 0.002 0.000 0.295 170 F C 2.127 177.827 175.800 -0.165 0.000 1.133 170 F CA 1.650 59.571 58.000 -0.132 0.000 1.188 170 F CB -0.730 38.176 39.000 -0.157 0.000 0.974 170 F HN -0.153 nan 8.300 nan 0.000 0.473 171 V N 0.384 120.101 119.914 -0.328 0.000 2.277 171 V HA -0.392 3.729 4.120 0.001 0.000 0.253 171 V C 2.448 178.238 176.094 -0.506 0.000 1.067 171 V CA 1.966 63.881 62.300 -0.642 0.000 1.047 171 V CB -1.166 30.299 31.823 -0.597 0.000 0.649 171 V HN 0.398 nan 8.190 nan 0.000 0.447 172 V N -0.526 119.160 119.914 -0.380 0.000 2.255 172 V HA -0.278 3.842 4.120 0.001 0.000 0.247 172 V C 2.277 178.301 176.094 -0.117 0.000 1.051 172 V CA 2.297 64.361 62.300 -0.393 0.000 1.018 172 V CB -0.532 31.060 31.823 -0.384 0.000 0.641 172 V HN 0.453 nan 8.190 nan 0.000 0.445 173 L N -1.569 119.580 121.223 -0.123 0.000 2.083 173 L HA -0.210 4.130 4.340 0.001 0.000 0.209 173 L C 2.461 179.290 176.870 -0.068 0.000 1.083 173 L CA 1.878 56.693 54.840 -0.043 0.000 0.752 173 L CB -0.610 41.384 42.059 -0.109 0.000 0.899 173 L HN 0.390 nan 8.230 nan 0.000 0.433 174 Y N 0.150 120.178 120.300 -0.454 0.000 2.293 174 Y HA -0.228 4.323 4.550 0.002 0.000 0.291 174 Y C 2.745 178.563 175.900 -0.138 0.000 1.137 174 Y CA 1.562 59.405 58.100 -0.428 0.000 1.202 174 Y CB 0.058 37.962 38.460 -0.927 0.000 0.990 174 Y HN 0.078 nan 8.280 nan 0.000 0.537 175 S N -0.140 115.536 115.700 -0.040 0.000 2.355 175 S HA -0.155 4.316 4.470 0.001 0.000 0.222 175 S C 1.700 176.245 174.600 -0.091 0.000 1.031 175 S CA 1.359 59.542 58.200 -0.029 0.000 0.993 175 S CB -0.640 62.556 63.200 -0.007 0.000 0.859 175 S HN 0.443 nan 8.310 nan 0.000 0.453 176 F N 0.227 120.158 119.950 -0.033 0.000 2.161 176 F HA -0.121 4.407 4.527 0.001 0.000 0.300 176 F C 2.043 177.817 175.800 -0.044 0.000 1.089 176 F CA 1.112 59.092 58.000 -0.033 0.000 1.282 176 F CB -0.488 38.491 39.000 -0.035 0.000 1.010 176 F HN 0.327 nan 8.300 nan 0.000 0.485 177 W N 0.673 121.931 121.300 -0.070 0.000 2.378 177 W HA -0.113 4.548 4.660 0.002 0.000 0.313 177 W C 2.440 178.836 176.519 -0.206 0.000 1.197 177 W CA 2.204 59.444 57.345 -0.174 0.000 1.304 177 W CB -0.775 28.487 29.460 -0.329 0.000 1.148 177 W HN -0.069 nan 8.180 nan 0.000 0.494 178 A N 0.199 122.817 122.820 -0.335 0.000 1.933 178 A HA -0.221 4.100 4.320 0.001 0.000 0.218 178 A C 1.785 179.193 177.584 -0.292 0.000 1.175 178 A CA 1.952 53.722 52.037 -0.446 0.000 0.628 178 A CB -0.852 17.999 19.000 -0.249 0.000 0.814 178 A HN 0.499 nan 8.150 nan 0.000 0.444 179 E N -1.072 119.014 120.200 -0.191 0.000 2.110 179 E HA -0.245 4.105 4.350 0.001 0.000 0.193 179 E C 2.202 178.733 176.600 -0.116 0.000 0.988 179 E CA 1.360 57.676 56.400 -0.139 0.000 0.804 179 E CB -0.081 29.524 29.700 -0.158 0.000 0.745 179 E HN 0.706 nan 8.360 nan 0.000 0.458 180 Q N 0.516 120.224 119.800 -0.154 0.000 2.123 180 Q HA -0.171 4.169 4.340 0.001 0.000 0.199 180 Q C 1.957 177.876 176.000 -0.136 0.000 0.966 180 Q CA 1.378 57.124 55.803 -0.094 0.000 0.845 180 Q CB 0.123 28.795 28.738 -0.109 0.000 0.907 180 Q HN 0.107 nan 8.270 nan 0.000 0.439 181 Q N 0.356 119.942 119.800 -0.356 0.000 2.119 181 Q HA -0.101 4.240 4.340 0.001 0.000 0.201 181 Q C 1.541 177.458 176.000 -0.140 0.000 0.972 181 Q CA 1.417 57.020 55.803 -0.333 0.000 0.847 181 Q CB -0.235 28.137 28.738 -0.609 0.000 0.903 181 Q HN 0.506 nan 8.270 nan 0.000 0.433 182 D N -0.311 120.032 120.400 -0.094 0.000 2.144 182 D HA -0.142 4.499 4.640 0.001 0.000 0.200 182 D C 1.788 178.151 176.300 0.104 0.000 0.978 182 D CA 0.759 54.767 54.000 0.012 0.000 0.833 182 D CB -0.262 40.544 40.800 0.011 0.000 0.961 182 D HN 0.232 nan 8.370 nan 0.000 0.470 183 Y N 2.069 122.339 120.300 -0.050 0.000 2.181 183 Y HA -0.151 4.399 4.550 0.001 0.000 0.288 183 Y C 1.996 177.972 175.900 0.127 0.000 1.146 183 Y CA 1.472 59.570 58.100 -0.004 0.000 1.164 183 Y CB -0.122 38.288 38.460 -0.083 0.000 0.982 183 Y HN -0.017 nan 8.280 nan 0.000 0.515 184 E N -0.331 119.837 120.200 -0.053 0.000 2.072 184 E HA -0.144 4.207 4.350 0.001 0.000 0.191 184 E C 2.328 178.887 176.600 -0.069 0.000 0.985 184 E CA 0.923 57.248 56.400 -0.126 0.000 0.801 184 E CB -0.297 29.364 29.700 -0.065 0.000 0.750 184 E HN 0.521 nan 8.360 nan 0.000 0.452 185 A N 0.595 123.411 122.820 -0.007 0.000 2.015 185 A HA -0.162 4.159 4.320 0.001 0.000 0.219 185 A C 1.788 179.400 177.584 0.047 0.000 1.163 185 A CA 0.864 52.909 52.037 0.013 0.000 0.646 185 A CB -0.763 18.253 19.000 0.027 0.000 0.806 185 A HN 0.496 nan 8.150 nan 0.000 0.448 186 W N 0.474 121.705 121.300 -0.116 0.000 2.381 186 W HA -0.081 4.579 4.660 0.000 0.000 0.301 186 W C 1.625 178.055 176.519 -0.149 0.000 1.205 186 W CA 1.683 58.965 57.345 -0.105 0.000 1.285 186 W CB -0.198 29.227 29.460 -0.058 0.000 1.133 186 W HN 0.227 nan 8.180 nan 0.000 0.521 187 L N -0.110 121.080 121.223 -0.055 0.000 2.141 187 L HA -0.198 4.143 4.340 0.001 0.000 0.209 187 L C 2.414 179.157 176.870 -0.211 0.000 1.094 187 L CA 1.631 56.335 54.840 -0.228 0.000 0.763 187 L CB -1.146 40.784 42.059 -0.214 0.000 0.908 187 L HN -0.075 nan 8.230 nan 0.000 0.437 188 T N -1.288 113.182 114.554 -0.140 0.000 2.701 188 T HA -0.174 4.176 4.350 0.001 0.000 0.263 188 T C 1.926 176.562 174.700 -0.107 0.000 1.040 188 T CA 1.926 63.967 62.100 -0.099 0.000 1.147 188 T CB -0.238 68.595 68.868 -0.059 0.000 0.865 188 T HN 0.302 nan 8.240 nan 0.000 0.426 189 T N 2.133 116.609 114.554 -0.129 0.000 2.684 189 T HA -0.073 4.277 4.350 0.001 0.000 0.267 189 T C 1.963 176.579 174.700 -0.141 0.000 1.036 189 T CA 1.351 63.382 62.100 -0.114 0.000 1.148 189 T CB -0.356 68.430 68.868 -0.136 0.000 0.863 189 T HN 0.290 nan 8.240 nan 0.000 0.436 190 M N 1.181 120.574 119.600 -0.345 0.000 2.175 190 M HA -0.098 4.383 4.480 0.001 0.000 0.264 190 M C 2.334 178.553 176.300 -0.135 0.000 1.063 190 M CA 1.388 56.475 55.300 -0.356 0.000 1.119 190 M CB -0.247 31.939 32.600 -0.689 0.000 1.377 190 M HN 0.224 nan 8.290 nan 0.000 0.415 191 N N 0.669 119.287 118.700 -0.137 0.000 2.084 191 N HA -0.244 4.497 4.740 0.001 0.000 0.190 191 N C 1.696 177.190 175.510 -0.027 0.000 1.030 191 N CA 1.507 54.513 53.050 -0.072 0.000 0.849 191 N CB -0.215 38.227 38.487 -0.076 0.000 1.012 191 N HN 0.399 nan 8.380 nan 0.000 0.423 192 K N -0.637 119.750 120.400 -0.020 0.000 2.280 192 K HA -0.113 4.208 4.320 0.001 0.000 0.202 192 K C 1.810 178.411 176.600 0.001 0.000 1.047 192 K CA 0.652 56.932 56.287 -0.012 0.000 0.942 192 K CB -0.155 32.338 32.500 -0.012 0.000 0.739 192 K HN 0.147 nan 8.250 nan 0.000 0.457 193 F N 0.211 120.095 119.950 -0.110 0.000 2.293 193 F HA 0.025 4.552 4.527 0.001 0.000 0.297 193 F C 1.856 177.606 175.800 -0.084 0.000 1.089 193 F CA 1.047 58.986 58.000 -0.101 0.000 1.377 193 F CB 0.137 39.057 39.000 -0.134 0.000 1.051 193 F HN 0.018 nan 8.300 nan 0.000 0.511 194 A N -1.243 121.630 122.820 0.089 0.000 2.251 194 A HA 0.216 4.537 4.320 0.001 0.000 0.209 194 A C 1.264 178.836 177.584 -0.021 0.000 1.187 194 A CA 0.242 52.298 52.037 0.031 0.000 0.823 194 A CB -0.491 18.523 19.000 0.022 0.000 0.846 194 A HN 0.226 nan 8.150 nan 0.000 0.486 195 S N 0.000 115.675 115.700 -0.041 0.000 2.498 195 S HA 0.000 4.471 4.470 0.001 0.000 0.327 195 S CA 0.000 58.170 58.200 -0.049 0.000 1.107 195 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 195 S HN 0.000 nan 8.310 nan 0.000 0.517