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 1wuq_1_A DATA FIRST_RESID 33 DATA SEQUENCE VDLERLQALA AEWLQVIGED PGREGLLKTP ERVAKAWAFL TRGYRQRLEE DATA SEQUENCE VVGGAVFPAE GSEMVVVKGV EFYSMCEHHL LPFFGKVHIG YIPDGKILGL DATA SEQUENCE SKFARIVDMF ARRLQVQERL AVQIAEAIQE VLEPQGVGVV VEGVHLCMMM DATA SEQUENCE RGVEKQHSRT VTSAMLGVFR ENQKTREEFL SHLR 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 33 V HA 0.000 nan 4.120 nan 0.000 0.244 33 V C 0.000 176.108 176.094 0.023 0.000 1.182 33 V CA 0.000 62.317 62.300 0.028 0.000 1.235 33 V CB 0.000 31.855 31.823 0.053 0.000 1.184 34 D N 5.796 126.204 120.400 0.013 0.000 2.441 34 D HA 0.215 4.860 4.640 0.009 0.000 0.243 34 D C 1.306 177.613 176.300 0.012 0.000 1.257 34 D CA 0.148 54.153 54.000 0.009 0.000 1.027 34 D CB 0.576 41.376 40.800 -0.000 0.000 1.084 34 D HN 0.606 nan 8.370 nan 0.000 0.514 35 L N 2.336 123.571 121.223 0.020 0.000 2.127 35 L HA -0.152 4.193 4.340 0.009 0.000 0.211 35 L C 2.220 179.098 176.870 0.015 0.000 1.089 35 L CA 0.798 55.653 54.840 0.024 0.000 0.757 35 L CB -0.185 41.892 42.059 0.029 0.000 0.899 35 L HN 0.305 nan 8.230 nan 0.000 0.434 36 E N 0.087 120.293 120.200 0.010 0.000 2.077 36 E HA -0.236 4.120 4.350 0.009 0.000 0.193 36 E C 2.243 178.845 176.600 0.003 0.000 0.989 36 E CA 1.032 57.437 56.400 0.007 0.000 0.800 36 E CB -0.182 29.521 29.700 0.006 0.000 0.746 36 E HN 0.244 nan 8.360 nan 0.000 0.452 37 R N 1.024 121.524 120.500 -0.001 0.000 2.092 37 R HA 0.004 4.349 4.340 0.009 0.000 0.231 37 R C 2.430 178.720 176.300 -0.016 0.000 1.119 37 R CA 0.793 56.889 56.100 -0.007 0.000 0.970 37 R CB -0.702 29.591 30.300 -0.011 0.000 0.864 37 R HN 0.154 nan 8.270 nan 0.000 0.440 38 L N 0.170 121.381 121.223 -0.020 0.000 2.046 38 L HA -0.220 4.125 4.340 0.009 0.000 0.208 38 L C 2.482 179.334 176.870 -0.029 0.000 1.077 38 L CA 1.683 56.498 54.840 -0.042 0.000 0.747 38 L CB -0.471 41.574 42.059 -0.024 0.000 0.896 38 L HN 0.352 nan 8.230 nan 0.000 0.432 39 Q N -0.499 119.299 119.800 -0.004 0.000 2.084 39 Q HA -0.212 4.133 4.340 0.009 0.000 0.202 39 Q C 2.392 178.399 176.000 0.012 0.000 0.978 39 Q CA 1.673 57.480 55.803 0.008 0.000 0.844 39 Q CB -0.229 28.517 28.738 0.014 0.000 0.898 39 Q HN 0.570 nan 8.270 nan 0.000 0.426 40 A N 0.806 123.632 122.820 0.010 0.000 1.898 40 A HA -0.136 4.189 4.320 0.009 0.000 0.216 40 A C 2.068 179.669 177.584 0.028 0.000 1.181 40 A CA 0.982 53.030 52.037 0.018 0.000 0.620 40 A CB -0.622 18.386 19.000 0.012 0.000 0.819 40 A HN 0.271 nan 8.150 nan 0.000 0.442 41 L N -0.799 120.433 121.223 0.014 0.000 2.046 41 L HA -0.194 4.152 4.340 0.009 0.000 0.208 41 L C 3.081 179.992 176.870 0.069 0.000 1.077 41 L CA 1.082 55.939 54.840 0.029 0.000 0.747 41 L CB -0.518 41.524 42.059 -0.028 0.000 0.896 41 L HN 0.446 nan 8.230 nan 0.000 0.432 42 A N -0.100 122.731 122.820 0.019 0.000 1.930 42 A HA -0.106 4.220 4.320 0.009 0.000 0.217 42 A C 2.518 180.178 177.584 0.126 0.000 1.175 42 A CA 1.525 53.587 52.037 0.041 0.000 0.627 42 A CB -0.597 18.393 19.000 -0.016 0.000 0.815 42 A HN 0.389 nan 8.150 nan 0.000 0.443 43 A N -0.452 122.419 122.820 0.086 0.000 1.930 43 A HA -0.164 4.162 4.320 0.009 0.000 0.217 43 A C 2.007 179.648 177.584 0.096 0.000 1.175 43 A CA 1.739 53.824 52.037 0.081 0.000 0.627 43 A CB -0.448 18.582 19.000 0.050 0.000 0.815 43 A HN 0.646 nan 8.150 nan 0.000 0.443 44 E N -1.289 118.974 120.200 0.105 0.000 2.152 44 E HA -0.164 4.192 4.350 0.009 0.000 0.192 44 E C 1.825 178.499 176.600 0.124 0.000 0.983 44 E CA 0.594 57.049 56.400 0.091 0.000 0.818 44 E CB -0.224 29.523 29.700 0.078 0.000 0.758 44 E HN 0.811 nan 8.360 nan 0.000 0.467 45 W N 1.278 122.570 121.300 -0.015 0.000 2.355 45 W HA -0.216 4.450 4.660 0.009 0.000 0.309 45 W C 1.635 178.154 176.519 -0.001 0.000 1.206 45 W CA 1.118 58.455 57.345 -0.013 0.000 1.284 45 W CB -0.296 29.151 29.460 -0.021 0.000 1.145 45 W HN 0.126 nan 8.180 nan 0.000 0.502 46 L N 0.287 121.654 121.223 0.240 0.000 2.042 46 L HA -0.302 4.043 4.340 0.009 0.000 0.210 46 L C 2.725 179.613 176.870 0.029 0.000 1.076 46 L CA 1.916 56.836 54.840 0.132 0.000 0.749 46 L CB -1.137 40.995 42.059 0.122 0.000 0.893 46 L HN 0.104 nan 8.230 nan 0.000 0.432 47 Q N 0.091 119.903 119.800 0.020 0.000 2.050 47 Q HA -0.177 4.169 4.340 0.009 0.000 0.202 47 Q C 2.259 178.222 176.000 -0.061 0.000 0.980 47 Q CA 1.922 57.718 55.803 -0.012 0.000 0.840 47 Q CB 0.058 28.796 28.738 -0.001 0.000 0.898 47 Q HN 0.351 nan 8.270 nan 0.000 0.424 48 V N 2.119 121.966 119.914 -0.112 0.000 2.407 48 V HA -0.255 3.871 4.120 0.009 0.000 0.248 48 V C 2.305 178.269 176.094 -0.216 0.000 1.055 48 V CA 1.810 64.002 62.300 -0.180 0.000 1.049 48 V CB -0.835 30.831 31.823 -0.261 0.000 0.662 48 V HN 0.596 nan 8.190 nan 0.000 0.455 49 I N -1.272 119.145 120.570 -0.255 0.000 3.291 49 I HA 0.319 4.494 4.170 0.009 0.000 0.279 49 I C 1.516 177.576 176.117 -0.095 0.000 1.294 49 I CA 1.096 62.275 61.300 -0.201 0.000 1.428 49 I CB -0.443 37.443 38.000 -0.191 0.000 1.070 49 I HN 0.364 nan 8.210 nan 0.000 0.478 50 G N 0.489 109.245 108.800 -0.073 0.000 2.179 50 G HA2 -0.185 3.780 3.960 0.009 0.000 0.220 50 G HA3 -0.185 3.780 3.960 0.009 0.000 0.220 50 G C 0.090 174.980 174.900 -0.017 0.000 0.990 50 G CA -0.173 44.903 45.100 -0.039 0.000 0.646 50 G HN 0.405 nan 8.290 nan 0.000 0.517 51 E N 0.397 120.593 120.200 -0.006 0.000 2.351 51 E HA 0.420 4.776 4.350 0.009 0.000 0.255 51 E C -0.696 175.911 176.600 0.012 0.000 1.188 51 E CA -0.388 56.019 56.400 0.012 0.000 0.940 51 E CB 0.875 30.595 29.700 0.033 0.000 1.094 51 E HN 0.161 nan 8.360 nan 0.000 0.474 52 D N 0.800 121.210 120.400 0.018 0.000 2.454 52 D HA 0.229 4.875 4.640 0.009 0.000 0.225 52 D C -2.040 174.274 176.300 0.023 0.000 1.081 52 D CA -2.230 51.780 54.000 0.016 0.000 0.864 52 D CB 1.166 41.973 40.800 0.012 0.000 1.040 52 D HN -0.065 nan 8.370 nan 0.000 0.517 53 P HA 0.029 nan 4.420 nan 0.000 0.225 53 P C 1.136 178.450 177.300 0.024 0.000 1.148 53 P CA 0.651 63.770 63.100 0.031 0.000 0.779 53 P CB 0.413 32.132 31.700 0.032 0.000 0.780 54 G N -0.353 108.458 108.800 0.018 0.000 2.838 54 G HA2 -0.063 3.903 3.960 0.009 0.000 0.210 54 G HA3 -0.063 3.903 3.960 0.009 0.000 0.210 54 G C 0.529 175.437 174.900 0.013 0.000 1.153 54 G CA -0.307 44.802 45.100 0.015 0.000 0.778 54 G HN 0.316 nan 8.290 nan 0.000 0.539 55 R N 0.556 121.065 120.500 0.015 0.000 2.643 55 R HA 0.267 4.612 4.340 0.009 0.000 0.270 55 R C 0.997 177.305 176.300 0.013 0.000 1.061 55 R CA 0.181 56.289 56.100 0.013 0.000 1.107 55 R CB 0.919 31.227 30.300 0.014 0.000 0.999 55 R HN 0.171 nan 8.270 nan 0.000 0.460 56 E N 2.330 122.536 120.200 0.010 0.000 2.108 56 E HA -0.244 4.112 4.350 0.009 0.000 0.203 56 E C 1.720 178.326 176.600 0.010 0.000 1.022 56 E CA 2.143 58.548 56.400 0.009 0.000 0.823 56 E CB -0.443 29.261 29.700 0.006 0.000 0.744 56 E HN 0.936 nan 8.360 nan 0.000 0.456 57 G N -0.108 108.699 108.800 0.012 0.000 2.534 57 G HA2 -0.119 3.846 3.960 0.009 0.000 0.217 57 G HA3 -0.119 3.846 3.960 0.009 0.000 0.217 57 G C 1.320 176.231 174.900 0.018 0.000 1.128 57 G CA 0.302 45.409 45.100 0.013 0.000 0.784 57 G HN 0.226 nan 8.290 nan 0.000 0.542 58 L N -0.144 121.092 121.223 0.022 0.000 2.693 58 L HA 0.338 4.683 4.340 0.009 0.000 0.235 58 L C 2.303 179.189 176.870 0.027 0.000 1.127 58 L CA -0.215 54.642 54.840 0.029 0.000 0.914 58 L CB 0.084 42.165 42.059 0.037 0.000 1.193 58 L HN 0.116 nan 8.230 nan 0.000 0.502 59 L N 0.265 121.500 121.223 0.020 0.000 2.043 59 L HA -0.246 4.100 4.340 0.009 0.000 0.212 59 L C 1.952 178.832 176.870 0.017 0.000 1.075 59 L CA 1.724 56.574 54.840 0.017 0.000 0.752 59 L CB -0.313 41.754 42.059 0.012 0.000 0.891 59 L HN 0.283 nan 8.230 nan 0.000 0.432 60 K N -1.378 119.031 120.400 0.015 0.000 2.374 60 K HA 0.077 4.403 4.320 0.009 0.000 0.196 60 K C 1.753 178.363 176.600 0.018 0.000 1.023 60 K CA 0.127 56.422 56.287 0.013 0.000 1.103 60 K CB 0.309 32.813 32.500 0.006 0.000 0.848 60 K HN 0.186 nan 8.250 nan 0.000 0.528 61 T N 1.896 116.466 114.554 0.025 0.000 2.708 61 T HA -0.088 4.267 4.350 0.009 0.000 0.266 61 T C -1.069 173.654 174.700 0.039 0.000 1.037 61 T CA 1.151 63.272 62.100 0.034 0.000 1.146 61 T CB -0.779 68.115 68.868 0.045 0.000 0.865 61 T HN 0.108 nan 8.240 nan 0.000 0.435 62 P HA -0.098 nan 4.420 nan 0.000 0.216 62 P C 1.475 178.794 177.300 0.031 0.000 1.153 62 P CA 1.104 64.224 63.100 0.034 0.000 0.858 62 P CB 0.004 31.724 31.700 0.032 0.000 0.789 63 E N -0.224 119.992 120.200 0.027 0.000 2.051 63 E HA -0.207 4.148 4.350 0.009 0.000 0.192 63 E C 2.097 178.714 176.600 0.029 0.000 0.991 63 E CA 1.018 57.433 56.400 0.024 0.000 0.799 63 E CB -0.133 29.577 29.700 0.016 0.000 0.748 63 E HN 0.079 nan 8.360 nan 0.000 0.449 64 R N 0.002 120.517 120.500 0.025 0.000 2.081 64 R HA -0.111 4.235 4.340 0.009 0.000 0.235 64 R C 2.481 178.811 176.300 0.050 0.000 1.131 64 R CA 1.373 57.485 56.100 0.020 0.000 0.960 64 R CB -0.239 30.066 30.300 0.008 0.000 0.856 64 R HN 0.135 nan 8.270 nan 0.000 0.436 65 V N 1.003 120.961 119.914 0.075 0.000 2.358 65 V HA -0.237 3.889 4.120 0.009 0.000 0.246 65 V C 2.466 178.681 176.094 0.202 0.000 1.047 65 V CA 1.939 64.327 62.300 0.146 0.000 1.035 65 V CB -0.738 31.146 31.823 0.101 0.000 0.658 65 V HN 0.402 nan 8.190 nan 0.000 0.452 66 A N -0.068 122.820 122.820 0.113 0.000 1.883 66 A HA -0.262 4.063 4.320 0.009 0.000 0.217 66 A C 2.302 179.971 177.584 0.141 0.000 1.186 66 A CA 2.146 54.250 52.037 0.110 0.000 0.624 66 A CB -0.481 18.552 19.000 0.056 0.000 0.822 66 A HN 0.539 nan 8.150 nan 0.000 0.444 67 K N -0.406 120.052 120.400 0.097 0.000 2.057 67 K HA -0.073 4.252 4.320 0.009 0.000 0.207 67 K C 2.337 178.999 176.600 0.102 0.000 1.049 67 K CA 1.103 57.439 56.287 0.081 0.000 0.931 67 K CB -0.355 32.164 32.500 0.031 0.000 0.714 67 K HN 0.452 nan 8.250 nan 0.000 0.440 68 A N 0.688 123.560 122.820 0.086 0.000 1.883 68 A HA -0.182 4.144 4.320 0.009 0.000 0.217 68 A C 1.787 179.389 177.584 0.030 0.000 1.186 68 A CA 1.362 53.417 52.037 0.029 0.000 0.624 68 A CB -0.925 18.062 19.000 -0.022 0.000 0.822 68 A HN 0.444 nan 8.150 nan 0.000 0.444 69 W N -0.421 120.903 121.300 0.040 0.000 2.425 69 W HA 0.102 4.768 4.660 0.011 0.000 0.277 69 W C 2.671 179.223 176.519 0.055 0.000 1.231 69 W CA 1.121 58.488 57.345 0.037 0.000 1.248 69 W CB -0.088 29.370 29.460 -0.002 0.000 1.117 69 W HN 0.408 nan 8.180 nan 0.000 0.568 70 A N -0.527 122.439 122.820 0.243 0.000 1.898 70 A HA -0.192 4.133 4.320 0.009 0.000 0.216 70 A C 1.780 179.441 177.584 0.128 0.000 1.181 70 A CA 1.407 53.546 52.037 0.169 0.000 0.620 70 A CB -1.189 17.892 19.000 0.136 0.000 0.819 70 A HN 0.323 nan 8.150 nan 0.000 0.442 71 F N 0.638 120.579 119.950 -0.016 0.000 2.146 71 F HA -0.055 4.477 4.527 0.008 0.000 0.298 71 F C 1.771 177.509 175.800 -0.103 0.000 1.096 71 F CA 1.521 59.483 58.000 -0.064 0.000 1.275 71 F CB -0.194 38.752 39.000 -0.091 0.000 1.008 71 F HN 0.110 nan 8.300 nan 0.000 0.480 72 L N -0.154 121.015 121.223 -0.089 0.000 2.456 72 L HA -0.105 4.240 4.340 0.009 0.000 0.224 72 L C 1.650 178.387 176.870 -0.221 0.000 1.148 72 L CA 1.483 56.169 54.840 -0.256 0.000 0.825 72 L CB -0.930 40.867 42.059 -0.436 0.000 0.937 72 L HN 0.352 nan 8.230 nan 0.000 0.450 73 T N -4.337 110.166 114.554 -0.085 0.000 3.132 73 T HA 0.083 4.438 4.350 0.009 0.000 0.274 73 T C 1.614 176.305 174.700 -0.016 0.000 1.011 73 T CA -0.546 61.572 62.100 0.031 0.000 0.899 73 T CB 0.008 69.077 68.868 0.334 0.000 1.089 73 T HN 0.341 nan 8.240 nan 0.000 0.543 74 R N 1.237 121.639 120.500 -0.163 0.000 2.193 74 R HA 0.074 4.419 4.340 0.009 0.000 0.229 74 R C 2.246 178.427 176.300 -0.198 0.000 1.110 74 R CA 1.440 57.442 56.100 -0.164 0.000 0.988 74 R CB -1.174 28.966 30.300 -0.268 0.000 0.871 74 R HN 0.353 nan 8.270 nan 0.000 0.458 75 G N 0.475 109.089 108.800 -0.310 0.000 2.448 75 G HA2 -0.256 3.709 3.960 0.009 0.000 0.219 75 G HA3 -0.256 3.709 3.960 0.009 0.000 0.219 75 G C 0.669 175.377 174.900 -0.321 0.000 1.127 75 G CA 0.456 45.332 45.100 -0.374 0.000 0.766 75 G HN 0.320 nan 8.290 nan 0.000 0.552 76 Y N 0.648 120.867 120.300 -0.135 0.000 2.224 76 Y HA 0.004 4.560 4.550 0.010 0.000 0.289 76 Y C 2.817 178.660 175.900 -0.095 0.000 1.146 76 Y CA 1.046 59.090 58.100 -0.093 0.000 1.182 76 Y CB -0.055 38.379 38.460 -0.043 0.000 0.983 76 Y HN 0.093 nan 8.280 nan 0.000 0.524 77 R N 0.250 120.786 120.500 0.061 0.000 2.320 77 R HA 0.068 4.414 4.340 0.009 0.000 0.211 77 R C 0.104 176.375 176.300 -0.048 0.000 0.931 77 R CA 0.072 56.177 56.100 0.008 0.000 1.071 77 R CB -0.029 30.278 30.300 0.013 0.000 1.025 77 R HN 0.403 nan 8.270 nan 0.000 0.495 78 Q N 1.215 120.954 119.800 -0.103 0.000 2.205 78 Q HA 0.319 4.665 4.340 0.009 0.000 0.249 78 Q C -0.351 175.570 176.000 -0.131 0.000 0.948 78 Q CA -0.731 54.993 55.803 -0.132 0.000 0.895 78 Q CB 1.591 30.212 28.738 -0.194 0.000 1.249 78 Q HN 0.140 nan 8.270 nan 0.000 0.458 79 R N 1.211 121.644 120.500 -0.112 0.000 2.561 79 R HA 0.252 4.598 4.340 0.009 0.000 0.297 79 R C 0.089 176.334 176.300 -0.093 0.000 0.969 79 R CA -0.720 55.326 56.100 -0.090 0.000 0.879 79 R CB 0.838 31.105 30.300 -0.056 0.000 1.178 79 R HN 0.559 nan 8.270 nan 0.000 0.445 80 L N 2.595 123.773 121.223 -0.076 0.000 2.034 80 L HA -0.300 4.046 4.340 0.009 0.000 0.217 80 L C 2.341 179.170 176.870 -0.068 0.000 1.077 80 L CA 2.642 57.448 54.840 -0.057 0.000 0.769 80 L CB -0.527 41.532 42.059 0.000 0.000 0.890 80 L HN 0.933 nan 8.230 nan 0.000 0.435 81 E N -1.430 118.734 120.200 -0.060 0.000 2.110 81 E HA -0.252 4.104 4.350 0.009 0.000 0.193 81 E C 1.833 178.390 176.600 -0.071 0.000 0.988 81 E CA 1.599 57.960 56.400 -0.066 0.000 0.804 81 E CB -0.543 29.125 29.700 -0.053 0.000 0.745 81 E HN 0.663 nan 8.360 nan 0.000 0.458 82 E N 0.685 120.845 120.200 -0.067 0.000 2.158 82 E HA -0.075 4.280 4.350 0.009 0.000 0.191 82 E C 2.224 178.780 176.600 -0.073 0.000 0.982 82 E CA 0.853 57.215 56.400 -0.064 0.000 0.823 82 E CB 0.201 29.867 29.700 -0.057 0.000 0.766 82 E HN 0.118 nan 8.360 nan 0.000 0.468 83 V N 0.870 120.733 119.914 -0.086 0.000 2.358 83 V HA -0.205 3.920 4.120 0.009 0.000 0.246 83 V C 2.226 178.261 176.094 -0.098 0.000 1.047 83 V CA 1.254 63.498 62.300 -0.093 0.000 1.035 83 V CB -0.125 31.631 31.823 -0.111 0.000 0.658 83 V HN 0.137 nan 8.190 nan 0.000 0.452 84 V N 0.249 120.096 119.914 -0.112 0.000 2.667 84 V HA 0.045 4.171 4.120 0.009 0.000 0.252 84 V C 2.000 178.015 176.094 -0.133 0.000 1.065 84 V CA 1.378 63.591 62.300 -0.145 0.000 1.083 84 V CB -1.104 30.621 31.823 -0.164 0.000 0.692 84 V HN 0.759 nan 8.190 nan 0.000 0.468 85 G N 0.086 108.825 108.800 -0.103 0.000 2.296 85 G HA2 -0.167 3.799 3.960 0.009 0.000 0.282 85 G HA3 -0.167 3.799 3.960 0.009 0.000 0.282 85 G C 1.070 175.908 174.900 -0.105 0.000 1.014 85 G CA 0.634 45.683 45.100 -0.085 0.000 0.812 85 G HN 1.650 nan 8.290 nan 0.000 0.508 86 G N -1.647 107.071 108.800 -0.136 0.000 2.166 86 G HA2 0.093 4.059 3.960 0.009 0.000 0.260 86 G HA3 0.093 4.059 3.960 0.009 0.000 0.260 86 G C 0.859 175.594 174.900 -0.276 0.000 0.986 86 G CA 1.250 46.250 45.100 -0.167 0.000 0.683 86 G HN 2.287 nan 8.290 nan 0.000 0.527 87 A N 0.084 122.715 122.820 -0.315 0.000 3.051 87 A HA 0.596 4.922 4.320 0.009 0.000 0.257 87 A C 0.470 177.547 177.584 -0.845 0.000 1.785 87 A CA 0.450 52.160 52.037 -0.545 0.000 1.420 87 A CB -0.013 18.841 19.000 -0.243 0.000 1.063 87 A HN 1.045 nan 8.150 nan 0.000 0.630 88 V N 1.759 121.154 119.914 -0.866 0.000 2.444 88 V HA 0.577 4.703 4.120 0.009 0.000 0.294 88 V C -0.749 174.940 176.094 -0.676 0.000 1.022 88 V CA -0.422 61.500 62.300 -0.630 0.000 0.850 88 V CB 0.810 32.445 31.823 -0.314 0.000 0.992 88 V HN 0.527 nan 8.190 nan 0.000 0.426 89 F N 5.179 125.132 119.950 0.006 0.000 2.575 89 F HA 0.696 5.228 4.527 0.009 0.000 0.330 89 F C -2.184 173.635 175.800 0.032 0.000 1.056 89 F CA -3.009 55.002 58.000 0.019 0.000 0.964 89 F CB 1.408 40.424 39.000 0.027 0.000 1.258 89 F HN 0.256 nan 8.300 nan 0.000 0.484 90 P HA 0.159 nan 4.420 nan 0.000 0.271 90 P C -0.863 176.520 177.300 0.138 0.000 1.216 90 P CA -0.179 63.003 63.100 0.136 0.000 0.776 90 P CB 0.725 32.487 31.700 0.103 0.000 0.881 91 A N 3.455 126.342 122.820 0.110 0.000 2.520 91 A HA 0.032 4.357 4.320 0.009 0.000 0.245 91 A C 1.336 178.960 177.584 0.067 0.000 1.072 91 A CA 0.071 52.166 52.037 0.098 0.000 0.761 91 A CB -0.185 18.864 19.000 0.081 0.000 1.004 91 A HN 0.533 nan 8.150 nan 0.000 0.499 92 E N 1.404 121.638 120.200 0.057 0.000 2.385 92 E HA 0.154 4.510 4.350 0.009 0.000 0.194 92 E C 0.970 177.582 176.600 0.020 0.000 1.013 92 E CA 1.051 57.471 56.400 0.033 0.000 0.866 92 E CB 0.450 30.164 29.700 0.023 0.000 0.832 92 E HN 0.852 nan 8.360 nan 0.000 0.500 93 G N -0.015 108.796 108.800 0.018 0.000 2.561 93 G HA2 0.221 4.187 3.960 0.009 0.000 0.310 93 G HA3 0.221 4.187 3.960 0.009 0.000 0.310 93 G C -0.066 174.836 174.900 0.003 0.000 1.292 93 G CA 0.151 45.255 45.100 0.007 0.000 0.811 93 G HN 0.020 nan 8.290 nan 0.000 0.482 94 S N -0.969 114.730 115.700 -0.003 0.000 2.603 94 S HA 0.310 4.786 4.470 0.009 0.000 0.232 94 S C 0.171 174.761 174.600 -0.018 0.000 1.016 94 S CA -0.105 58.093 58.200 -0.004 0.000 0.976 94 S CB 0.418 63.621 63.200 0.006 0.000 0.921 94 S HN 0.415 nan 8.310 nan 0.000 0.516 95 E N 2.494 122.677 120.200 -0.029 0.000 2.371 95 E HA 0.288 4.643 4.350 0.009 0.000 0.257 95 E C 0.393 176.946 176.600 -0.078 0.000 1.134 95 E CA -0.400 55.980 56.400 -0.034 0.000 0.919 95 E CB 0.572 30.259 29.700 -0.022 0.000 1.025 95 E HN 0.636 nan 8.360 nan 0.000 0.438 96 M N -0.729 118.837 119.600 -0.057 0.000 2.240 96 M HA 0.289 4.775 4.480 0.009 0.000 0.333 96 M C -0.535 175.657 176.300 -0.179 0.000 1.110 96 M CA -0.357 54.884 55.300 -0.099 0.000 1.173 96 M CB 0.494 33.124 32.600 0.050 0.000 1.458 96 M HN -0.043 nan 8.290 nan 0.000 0.458 97 V N 3.635 123.346 119.914 -0.337 0.000 2.459 97 V HA 0.567 4.692 4.120 0.009 0.000 0.295 97 V C -0.398 175.594 176.094 -0.169 0.000 1.029 97 V CA -0.756 61.379 62.300 -0.275 0.000 0.874 97 V CB 1.671 33.274 31.823 -0.367 0.000 0.985 97 V HN 0.786 nan 8.190 nan 0.000 0.438 98 V N 5.353 125.205 119.914 -0.103 0.000 2.407 98 V HA 0.429 4.555 4.120 0.009 0.000 0.291 98 V C -0.350 175.722 176.094 -0.037 0.000 1.018 98 V CA -0.570 61.717 62.300 -0.020 0.000 0.842 98 V CB 1.983 33.830 31.823 0.040 0.000 0.996 98 V HN 0.597 nan 8.190 nan 0.000 0.426 99 V N 6.651 126.515 119.914 -0.083 0.000 2.293 99 V HA 0.416 4.541 4.120 0.009 0.000 0.275 99 V C 0.265 176.390 176.094 0.051 0.000 1.021 99 V CA -0.686 61.569 62.300 -0.075 0.000 0.815 99 V CB 1.053 32.720 31.823 -0.261 0.000 1.025 99 V HN 0.960 nan 8.190 nan 0.000 0.448 100 K N 2.438 122.915 120.400 0.128 0.000 2.211 100 K HA 0.808 5.134 4.320 0.009 0.000 0.237 100 K C 0.763 177.519 176.600 0.259 0.000 1.002 100 K CA -0.236 56.229 56.287 0.296 0.000 0.885 100 K CB 1.627 34.276 32.500 0.249 0.000 1.136 100 K HN 0.785 nan 8.250 nan 0.000 0.448 101 G N -0.132 108.894 108.800 0.376 0.000 2.198 101 G HA2 -0.223 3.743 3.960 0.009 0.000 0.260 101 G HA3 -0.223 3.743 3.960 0.009 0.000 0.260 101 G C -0.140 174.812 174.900 0.086 0.000 1.025 101 G CA 0.124 45.337 45.100 0.187 0.000 0.769 101 G HN 0.379 nan 8.290 nan 0.000 0.507 102 V N 2.725 122.670 119.914 0.052 0.000 2.381 102 V HA 0.253 4.378 4.120 0.009 0.000 0.257 102 V C 1.110 177.249 176.094 0.076 0.000 1.057 102 V CA -0.116 62.225 62.300 0.069 0.000 1.013 102 V CB 0.585 32.454 31.823 0.076 0.000 1.069 102 V HN 0.600 nan 8.190 nan 0.000 0.484 103 E N 6.160 126.402 120.200 0.070 0.000 2.392 103 E HA 0.230 4.586 4.350 0.009 0.000 0.264 103 E C -0.692 175.950 176.600 0.069 0.000 1.024 103 E CA -0.202 56.209 56.400 0.018 0.000 0.903 103 E CB 1.175 30.870 29.700 -0.008 0.000 0.963 103 E HN 0.532 nan 8.360 nan 0.000 0.432 104 F N 0.441 120.263 119.950 -0.213 0.000 2.626 104 F HA 0.689 5.222 4.527 0.009 0.000 0.311 104 F C -1.928 173.618 175.800 -0.424 0.000 1.088 104 F CA -1.311 56.579 58.000 -0.183 0.000 0.949 104 F CB 1.348 40.260 39.000 -0.147 0.000 1.322 104 F HN 0.295 nan 8.300 nan 0.000 0.461 105 Y N 0.850 121.061 120.300 -0.149 0.000 2.457 105 Y HA 0.650 5.206 4.550 0.009 0.000 0.343 105 Y C 0.001 175.791 175.900 -0.182 0.000 0.994 105 Y CA -0.712 57.213 58.100 -0.292 0.000 1.031 105 Y CB 2.263 40.582 38.460 -0.235 0.000 1.246 105 Y HN 0.977 nan 8.280 nan 0.000 0.449 106 S N 2.335 117.883 115.700 -0.253 0.000 2.794 106 S HA 0.766 5.242 4.470 0.009 0.000 0.299 106 S C -1.713 172.741 174.600 -0.243 0.000 1.179 106 S CA -0.723 57.272 58.200 -0.341 0.000 0.838 106 S CB 1.226 64.053 63.200 -0.621 0.000 1.206 106 S HN 0.504 nan 8.310 nan 0.000 0.523 107 M N 2.422 122.015 119.600 -0.012 0.000 2.259 107 M HA 0.335 4.821 4.480 0.009 0.000 0.304 107 M C -0.433 176.160 176.300 0.489 0.000 1.019 107 M CA -0.536 54.900 55.300 0.226 0.000 0.922 107 M CB 0.623 33.292 32.600 0.115 0.000 1.600 107 M HN 0.926 nan 8.290 nan 0.000 0.433 108 C N 1.902 121.558 119.300 0.593 0.000 2.637 108 C HA 0.225 4.691 4.460 0.009 0.000 0.418 108 C C 1.517 176.669 174.990 0.270 0.000 1.319 108 C CA -0.403 58.879 59.018 0.439 0.000 1.949 108 C CB -0.550 27.418 27.740 0.380 0.000 2.639 108 C HN 1.055 nan 8.230 nan 0.000 0.594 109 E N 1.034 121.283 120.200 0.081 0.000 2.418 109 E HA -0.197 4.159 4.350 0.009 0.000 0.197 109 E C 0.996 177.530 176.600 -0.110 0.000 1.026 109 E CA 1.421 57.805 56.400 -0.027 0.000 0.862 109 E CB -0.383 29.245 29.700 -0.121 0.000 0.799 109 E HN 0.970 nan 8.360 nan 0.000 0.518 110 H N -0.577 118.559 119.070 0.111 0.000 2.415 110 H HA 0.091 4.653 4.556 0.009 0.000 0.297 110 H C 0.893 176.097 175.328 -0.205 0.000 1.048 110 H CA 1.581 57.603 56.048 -0.042 0.000 1.365 110 H CB 0.195 29.933 29.762 -0.040 0.000 1.421 110 H HN 0.311 nan 8.280 nan 0.000 0.533 111 H N -0.985 118.235 119.070 0.250 0.000 3.170 111 H HA 0.291 4.853 4.556 0.010 0.000 0.264 111 H C 0.094 175.552 175.328 0.218 0.000 1.113 111 H CA -0.024 56.152 56.048 0.213 0.000 1.194 111 H CB 0.966 30.851 29.762 0.205 0.000 1.553 111 H HN -0.011 nan 8.280 nan 0.000 0.538 112 L N 0.758 122.187 121.223 0.344 0.000 3.717 112 L HA -0.224 4.121 4.340 0.009 0.000 0.411 112 L C -1.030 176.071 176.870 0.385 0.000 1.233 112 L CA 0.354 55.422 54.840 0.381 0.000 0.917 112 L CB -1.874 40.371 42.059 0.309 0.000 1.902 112 L HN 0.231 nan 8.230 nan 0.000 0.894 113 L N -0.343 121.092 121.223 0.353 0.000 2.342 113 L HA 0.629 4.975 4.340 0.009 0.000 0.271 113 L C -2.057 174.988 176.870 0.292 0.000 1.008 113 L CA -1.920 53.093 54.840 0.287 0.000 0.818 113 L CB 1.941 44.150 42.059 0.250 0.000 1.296 113 L HN -0.255 nan 8.230 nan 0.000 0.427 114 P HA 0.098 nan 4.420 nan 0.000 0.268 114 P C -1.287 176.230 177.300 0.361 0.000 1.205 114 P CA 0.103 63.343 63.100 0.233 0.000 0.771 114 P CB 0.273 32.063 31.700 0.150 0.000 0.858 115 F N 2.775 122.798 119.950 0.121 0.000 2.556 115 F HA 0.842 5.374 4.527 0.008 0.000 0.314 115 F C -1.294 174.451 175.800 -0.092 0.000 1.106 115 F CA -1.451 56.475 58.000 -0.122 0.000 0.911 115 F CB 1.258 39.936 39.000 -0.536 0.000 1.190 115 F HN 0.286 nan 8.300 nan 0.000 0.448 116 F N 0.596 120.257 119.950 -0.481 0.000 2.711 116 F HA 1.024 5.555 4.527 0.007 0.000 0.313 116 F C -0.166 175.050 175.800 -0.972 0.000 1.141 116 F CA -0.843 56.467 58.000 -1.152 0.000 0.941 116 F CB 1.419 39.807 39.000 -1.020 0.000 1.349 116 F HN 1.050 nan 8.300 nan 0.000 0.464 117 G N 0.967 109.045 108.800 -1.204 0.000 2.579 117 G HA2 0.399 4.365 3.960 0.009 0.000 0.080 117 G HA3 0.399 4.365 3.960 0.009 0.000 0.080 117 G C -1.956 172.784 174.900 -0.267 0.000 1.040 117 G CA -0.893 43.901 45.100 -0.510 0.000 1.118 117 G HN 0.718 nan 8.290 nan 0.000 0.485 118 K N -0.577 119.878 120.400 0.092 0.000 2.477 118 K HA 0.691 5.017 4.320 0.009 0.000 0.255 118 K C -1.498 175.072 176.600 -0.049 0.000 0.952 118 K CA -0.746 55.577 56.287 0.059 0.000 0.826 118 K CB 3.206 35.657 32.500 -0.082 0.000 1.331 118 K HN 0.332 nan 8.250 nan 0.000 0.437 119 V N 2.497 122.319 119.914 -0.153 0.000 2.555 119 V HA 0.341 4.467 4.120 0.009 0.000 0.302 119 V C -0.755 175.149 176.094 -0.317 0.000 1.038 119 V CA -0.863 61.293 62.300 -0.241 0.000 0.887 119 V CB 1.487 33.234 31.823 -0.126 0.000 0.991 119 V HN 0.683 nan 8.190 nan 0.000 0.434 120 H N 4.834 123.966 119.070 0.104 0.000 2.489 120 H HA 0.642 5.203 4.556 0.008 0.000 0.343 120 H C -0.814 174.643 175.328 0.215 0.000 1.086 120 H CA -0.514 55.620 56.048 0.144 0.000 1.198 120 H CB 2.186 32.028 29.762 0.134 0.000 1.490 120 H HN 0.466 nan 8.280 nan 0.000 0.504 121 I N 1.500 122.199 120.570 0.215 0.000 2.509 121 I HA 0.501 4.676 4.170 0.009 0.000 0.293 121 I C 0.391 176.431 176.117 -0.129 0.000 1.020 121 I CA -0.698 60.598 61.300 -0.008 0.000 1.088 121 I CB 2.482 40.342 38.000 -0.233 0.000 1.267 121 I HN 0.599 nan 8.210 nan 0.000 0.430 122 G N 4.759 113.246 108.800 -0.521 0.000 2.638 122 G HA2 0.733 4.699 3.960 0.009 0.000 0.302 122 G HA3 0.733 4.699 3.960 0.009 0.000 0.302 122 G C -1.853 172.679 174.900 -0.613 0.000 1.365 122 G CA -0.491 44.247 45.100 -0.604 0.000 0.987 122 G HN 0.655 nan 8.290 nan 0.000 0.495 123 Y N 0.064 120.123 120.300 -0.402 0.000 2.592 123 Y HA 0.692 5.247 4.550 0.009 0.000 0.334 123 Y C -1.498 174.422 175.900 0.033 0.000 1.136 123 Y CA -1.771 56.117 58.100 -0.352 0.000 1.042 123 Y CB 1.420 39.730 38.460 -0.250 0.000 1.325 123 Y HN 0.413 nan 8.280 nan 0.000 0.457 124 I N 4.858 125.498 120.570 0.116 0.000 2.330 124 I HA 0.340 4.516 4.170 0.009 0.000 0.289 124 I C -2.439 173.736 176.117 0.096 0.000 1.001 124 I CA -2.353 58.975 61.300 0.046 0.000 1.193 124 I CB 1.406 39.508 38.000 0.170 0.000 1.345 124 I HN 0.474 nan 8.210 nan 0.000 0.461 125 P HA 0.093 nan 4.420 nan 0.000 0.272 125 P C -0.604 176.766 177.300 0.117 0.000 1.230 125 P CA -0.111 63.095 63.100 0.176 0.000 0.788 125 P CB 1.382 33.170 31.700 0.147 0.000 0.949 126 D N -0.104 120.367 120.400 0.118 0.000 2.607 126 D HA 0.352 4.997 4.640 0.009 0.000 0.318 126 D C 1.174 177.514 176.300 0.066 0.000 1.212 126 D CA -0.065 53.980 54.000 0.076 0.000 0.861 126 D CB -0.916 39.923 40.800 0.065 0.000 1.064 126 D HN 0.613 nan 8.370 nan 0.000 0.500 127 G N 2.014 110.855 108.800 0.068 0.000 2.225 127 G HA2 -0.263 3.703 3.960 0.009 0.000 0.254 127 G HA3 -0.263 3.703 3.960 0.009 0.000 0.254 127 G C 0.279 175.224 174.900 0.076 0.000 0.988 127 G CA 0.244 45.380 45.100 0.061 0.000 0.625 127 G HN 0.458 nan 8.290 nan 0.000 0.527 128 K N 0.324 120.782 120.400 0.098 0.000 2.468 128 K HA 0.674 4.999 4.320 0.009 0.000 0.252 128 K C -0.015 176.698 176.600 0.188 0.000 0.932 128 K CA -0.763 55.587 56.287 0.105 0.000 0.794 128 K CB 2.276 34.800 32.500 0.041 0.000 1.241 128 K HN 0.472 nan 8.250 nan 0.000 0.428 129 I N -0.343 120.355 120.570 0.213 0.000 2.797 129 I HA 0.577 4.752 4.170 0.009 0.000 0.307 129 I C -1.091 175.143 176.117 0.195 0.000 1.033 129 I CA -1.374 60.131 61.300 0.340 0.000 1.071 129 I CB 1.401 39.617 38.000 0.361 0.000 1.255 129 I HN 0.374 nan 8.210 nan 0.000 0.445 130 L N 2.996 124.317 121.223 0.162 0.000 2.331 130 L HA 0.741 5.086 4.340 0.009 0.000 0.275 130 L C 0.529 177.453 176.870 0.091 0.000 1.022 130 L CA 0.079 54.854 54.840 -0.108 0.000 0.812 130 L CB 1.652 43.358 42.059 -0.588 0.000 1.257 130 L HN 0.842 nan 8.230 nan 0.000 0.435 131 G N 4.395 113.222 108.800 0.044 0.000 2.272 131 G HA2 0.170 4.136 3.960 0.009 0.000 0.247 131 G HA3 0.170 4.136 3.960 0.009 0.000 0.247 131 G C 0.944 175.939 174.900 0.157 0.000 1.272 131 G CA -0.257 44.996 45.100 0.255 0.000 0.921 131 G HN 0.862 nan 8.290 nan 0.000 0.495 132 L N 2.596 123.987 121.223 0.280 0.000 2.021 132 L HA -0.255 4.090 4.340 0.009 0.000 0.215 132 L C 3.196 180.247 176.870 0.303 0.000 1.074 132 L CA 2.058 57.121 54.840 0.372 0.000 0.760 132 L CB -0.598 41.616 42.059 0.258 0.000 0.889 132 L HN 0.731 nan 8.230 nan 0.000 0.433 133 S N -0.823 114.979 115.700 0.169 0.000 2.442 133 S HA -0.128 4.348 4.470 0.009 0.000 0.236 133 S C 1.868 176.510 174.600 0.070 0.000 1.007 133 S CA 0.617 58.889 58.200 0.119 0.000 0.965 133 S CB -0.210 63.040 63.200 0.082 0.000 0.773 133 S HN 0.300 nan 8.310 nan 0.000 0.504 134 K N 0.869 121.261 120.400 -0.014 0.000 2.283 134 K HA 0.116 4.442 4.320 0.009 0.000 0.202 134 K C 1.407 177.919 176.600 -0.147 0.000 1.048 134 K CA 0.669 56.878 56.287 -0.130 0.000 0.948 134 K CB -0.810 31.539 32.500 -0.252 0.000 0.742 134 K HN 0.503 nan 8.250 nan 0.000 0.458 135 F N 1.322 121.269 119.950 -0.005 0.000 2.134 135 F HA -0.138 4.396 4.527 0.011 0.000 0.299 135 F C 2.437 178.243 175.800 0.009 0.000 1.097 135 F CA 1.194 59.188 58.000 -0.010 0.000 1.264 135 F CB -0.713 38.289 39.000 0.005 0.000 1.001 135 F HN 0.007 nan 8.300 nan 0.000 0.479 136 A N 0.114 123.055 122.820 0.202 0.000 1.898 136 A HA -0.153 4.173 4.320 0.009 0.000 0.216 136 A C 2.308 179.936 177.584 0.073 0.000 1.181 136 A CA 1.326 53.440 52.037 0.129 0.000 0.620 136 A CB -0.590 18.479 19.000 0.116 0.000 0.819 136 A HN 0.287 nan 8.150 nan 0.000 0.442 137 R N -0.584 119.938 120.500 0.037 0.000 2.096 137 R HA -0.021 4.325 4.340 0.009 0.000 0.235 137 R C 1.926 178.210 176.300 -0.026 0.000 1.127 137 R CA 1.475 57.568 56.100 -0.010 0.000 0.968 137 R CB -0.444 29.834 30.300 -0.035 0.000 0.861 137 R HN 0.565 nan 8.270 nan 0.000 0.440 138 I N 0.073 120.648 120.570 0.007 0.000 2.252 138 I HA -0.234 3.942 4.170 0.009 0.000 0.245 138 I C 2.250 178.454 176.117 0.145 0.000 1.102 138 I CA 0.958 62.297 61.300 0.064 0.000 1.385 138 I CB -0.197 37.856 38.000 0.087 0.000 1.064 138 I HN -0.037 nan 8.210 nan 0.000 0.414 139 V N 1.000 120.983 119.914 0.115 0.000 2.287 139 V HA -0.333 3.793 4.120 0.009 0.000 0.248 139 V C 2.058 178.186 176.094 0.056 0.000 1.053 139 V CA 2.143 64.499 62.300 0.094 0.000 1.027 139 V CB -0.641 31.227 31.823 0.074 0.000 0.646 139 V HN 0.413 nan 8.190 nan 0.000 0.447 140 D N -0.822 119.588 120.400 0.017 0.000 2.144 140 D HA -0.191 4.454 4.640 0.009 0.000 0.199 140 D C 2.022 178.229 176.300 -0.154 0.000 0.984 140 D CA 1.425 55.398 54.000 -0.046 0.000 0.834 140 D CB -0.304 40.465 40.800 -0.051 0.000 0.955 140 D HN 0.426 nan 8.370 nan 0.000 0.465 141 M N -0.667 118.809 119.600 -0.208 0.000 2.108 141 M HA -0.203 4.282 4.480 0.009 0.000 0.261 141 M C 1.342 177.304 176.300 -0.564 0.000 1.066 141 M CA 1.577 56.620 55.300 -0.429 0.000 1.107 141 M CB -0.051 32.207 32.600 -0.570 0.000 1.356 141 M HN -0.086 nan 8.290 nan 0.000 0.406 142 F N -0.357 119.506 119.950 -0.144 0.000 2.569 142 F HA 0.226 4.758 4.527 0.009 0.000 0.295 142 F C 2.448 178.147 175.800 -0.169 0.000 1.115 142 F CA 0.731 58.639 58.000 -0.154 0.000 1.450 142 F CB -0.737 38.195 39.000 -0.114 0.000 1.107 142 F HN 0.196 nan 8.300 nan 0.000 0.563 143 A N 0.279 123.087 122.820 -0.020 0.000 1.929 143 A HA -0.039 4.287 4.320 0.009 0.000 0.216 143 A C 1.588 179.096 177.584 -0.126 0.000 1.176 143 A CA 0.483 52.489 52.037 -0.051 0.000 0.628 143 A CB -0.466 18.556 19.000 0.037 0.000 0.816 143 A HN 0.203 nan 8.150 nan 0.000 0.444 144 R N 0.643 121.019 120.500 -0.207 0.000 4.556 144 R HA 0.322 4.668 4.340 0.009 0.000 0.197 144 R C -0.513 175.558 176.300 -0.382 0.000 1.791 144 R CA 0.196 56.122 56.100 -0.290 0.000 1.526 144 R CB -0.195 29.877 30.300 -0.380 0.000 1.410 144 R HN 0.443 nan 8.270 nan 0.000 0.826 145 R N -0.100 120.200 120.500 -0.332 0.000 2.756 145 R HA 0.355 4.700 4.340 0.009 0.000 0.273 145 R C -1.007 175.259 176.300 -0.055 0.000 1.030 145 R CA -1.055 54.753 56.100 -0.487 0.000 0.887 145 R CB 1.024 30.857 30.300 -0.778 0.000 1.274 145 R HN 0.075 nan 8.270 nan 0.000 0.461 146 L N 2.328 123.657 121.223 0.176 0.000 2.290 146 L HA 0.352 4.697 4.340 0.009 0.000 0.284 146 L C 0.005 177.005 176.870 0.217 0.000 1.078 146 L CA -0.134 54.858 54.840 0.255 0.000 0.815 146 L CB 0.759 43.000 42.059 0.303 0.000 1.162 146 L HN 0.379 nan 8.230 nan 0.000 0.435 147 Q N 2.236 122.199 119.800 0.272 0.000 2.687 147 Q HA 0.650 4.996 4.340 0.009 0.000 0.305 147 Q C -1.182 174.963 176.000 0.243 0.000 1.006 147 Q CA -0.638 55.335 55.803 0.283 0.000 0.763 147 Q CB 3.199 32.166 28.738 0.382 0.000 1.506 147 Q HN 0.439 nan 8.270 nan 0.000 0.459 148 V N -1.424 118.596 119.914 0.176 0.000 2.577 148 V HA 0.340 4.466 4.120 0.009 0.000 0.303 148 V C 0.849 176.999 176.094 0.093 0.000 1.042 148 V CA -0.643 61.699 62.300 0.068 0.000 0.872 148 V CB 1.702 33.578 31.823 0.089 0.000 0.998 148 V HN 0.872 nan 8.190 nan 0.000 0.423 149 Q N 1.588 121.374 119.800 -0.025 0.000 2.152 149 Q HA -0.246 4.100 4.340 0.009 0.000 0.206 149 Q C 1.637 177.684 176.000 0.079 0.000 0.985 149 Q CA 2.758 58.632 55.803 0.119 0.000 0.863 149 Q CB 0.196 29.018 28.738 0.141 0.000 0.904 149 Q HN 0.988 nan 8.270 nan 0.000 0.422 150 E N -0.100 120.126 120.200 0.043 0.000 2.085 150 E HA -0.199 4.157 4.350 0.009 0.000 0.194 150 E C 1.857 178.468 176.600 0.018 0.000 0.994 150 E CA 1.281 57.697 56.400 0.028 0.000 0.801 150 E CB -0.144 29.569 29.700 0.023 0.000 0.743 150 E HN 0.251 nan 8.360 nan 0.000 0.453 151 R N 0.235 120.753 120.500 0.031 0.000 2.073 151 R HA -0.093 4.252 4.340 0.009 0.000 0.229 151 R C 2.209 178.496 176.300 -0.022 0.000 1.120 151 R CA 0.802 56.909 56.100 0.012 0.000 0.967 151 R CB -0.293 30.033 30.300 0.043 0.000 0.862 151 R HN 0.198 nan 8.270 nan 0.000 0.436 152 L N 1.075 122.307 121.223 0.014 0.000 2.043 152 L HA -0.157 4.189 4.340 0.009 0.000 0.212 152 L C 2.242 179.037 176.870 -0.124 0.000 1.075 152 L CA 2.265 57.081 54.840 -0.040 0.000 0.752 152 L CB -0.804 41.248 42.059 -0.012 0.000 0.891 152 L HN 0.271 nan 8.230 nan 0.000 0.432 153 A N -1.291 121.476 122.820 -0.088 0.000 1.877 153 A HA -0.147 4.178 4.320 0.009 0.000 0.216 153 A C 2.260 179.778 177.584 -0.110 0.000 1.186 153 A CA 2.087 54.072 52.037 -0.088 0.000 0.620 153 A CB -1.138 17.843 19.000 -0.031 0.000 0.822 153 A HN 0.311 nan 8.150 nan 0.000 0.443 154 V N 0.088 119.942 119.914 -0.100 0.000 2.295 154 V HA -0.332 3.794 4.120 0.009 0.000 0.246 154 V C 2.656 178.625 176.094 -0.208 0.000 1.049 154 V CA 2.304 64.535 62.300 -0.115 0.000 1.024 154 V CB -1.013 30.764 31.823 -0.077 0.000 0.648 154 V HN 0.640 nan 8.190 nan 0.000 0.447 155 Q N -0.658 118.959 119.800 -0.304 0.000 2.124 155 Q HA -0.139 4.206 4.340 0.009 0.000 0.202 155 Q C 2.280 177.801 176.000 -0.799 0.000 0.977 155 Q CA 1.654 57.097 55.803 -0.601 0.000 0.850 155 Q CB -0.217 28.055 28.738 -0.776 0.000 0.901 155 Q HN 0.592 nan 8.270 nan 0.000 0.429 156 I N 0.558 120.804 120.570 -0.540 0.000 2.202 156 I HA -0.266 3.910 4.170 0.009 0.000 0.242 156 I C 2.435 178.421 176.117 -0.219 0.000 1.091 156 I CA 0.923 62.025 61.300 -0.331 0.000 1.368 156 I CB -0.390 37.519 38.000 -0.151 0.000 1.058 156 I HN 0.154 nan 8.210 nan 0.000 0.410 157 A N 0.493 123.199 122.820 -0.191 0.000 1.902 157 A HA -0.232 4.093 4.320 0.009 0.000 0.217 157 A C 2.192 179.684 177.584 -0.155 0.000 1.181 157 A CA 1.755 53.702 52.037 -0.151 0.000 0.623 157 A CB -0.588 18.337 19.000 -0.124 0.000 0.818 157 A HN 0.461 nan 8.150 nan 0.000 0.443 158 E N -0.356 119.735 120.200 -0.182 0.000 2.150 158 E HA -0.046 4.310 4.350 0.009 0.000 0.193 158 E C 2.279 178.798 176.600 -0.135 0.000 0.985 158 E CA 0.748 57.059 56.400 -0.148 0.000 0.814 158 E CB -0.256 29.355 29.700 -0.148 0.000 0.752 158 E HN 0.626 nan 8.360 nan 0.000 0.466 159 A N 1.263 123.979 122.820 -0.172 0.000 1.898 159 A HA -0.152 4.174 4.320 0.009 0.000 0.216 159 A C 2.155 179.689 177.584 -0.083 0.000 1.181 159 A CA 0.981 52.976 52.037 -0.070 0.000 0.620 159 A CB -0.479 18.544 19.000 0.039 0.000 0.819 159 A HN 0.117 nan 8.150 nan 0.000 0.442 160 I N -0.920 119.583 120.570 -0.111 0.000 2.252 160 I HA -0.265 3.910 4.170 0.009 0.000 0.245 160 I C 2.740 178.768 176.117 -0.150 0.000 1.102 160 I CA 1.702 62.914 61.300 -0.146 0.000 1.385 160 I CB -0.308 37.628 38.000 -0.107 0.000 1.064 160 I HN 0.439 nan 8.210 nan 0.000 0.414 161 Q N 1.338 121.066 119.800 -0.121 0.000 2.077 161 Q HA -0.299 4.047 4.340 0.009 0.000 0.206 161 Q C 2.065 178.019 176.000 -0.078 0.000 0.989 161 Q CA 2.159 57.905 55.803 -0.094 0.000 0.853 161 Q CB -0.207 28.483 28.738 -0.079 0.000 0.907 161 Q HN 0.475 nan 8.270 nan 0.000 0.418 162 E N -1.194 118.961 120.200 -0.075 0.000 2.072 162 E HA -0.150 4.205 4.350 0.009 0.000 0.191 162 E C 1.801 178.358 176.600 -0.072 0.000 0.985 162 E CA 1.406 57.771 56.400 -0.059 0.000 0.801 162 E CB 0.101 29.774 29.700 -0.045 0.000 0.750 162 E HN 0.322 nan 8.360 nan 0.000 0.452 163 V N 0.861 120.715 119.914 -0.099 0.000 2.453 163 V HA -0.191 3.935 4.120 0.009 0.000 0.247 163 V C 2.126 178.142 176.094 -0.130 0.000 1.048 163 V CA 1.315 63.540 62.300 -0.125 0.000 1.049 163 V CB -0.165 31.555 31.823 -0.172 0.000 0.672 163 V HN 0.318 nan 8.190 nan 0.000 0.457 164 L N -1.555 119.588 121.223 -0.133 0.000 2.575 164 L HA 0.278 4.624 4.340 0.009 0.000 0.228 164 L C 0.724 177.568 176.870 -0.043 0.000 1.075 164 L CA 0.131 54.910 54.840 -0.101 0.000 0.867 164 L CB -0.069 41.902 42.059 -0.147 0.000 1.097 164 L HN 0.224 nan 8.230 nan 0.000 0.485 165 E N 0.699 120.872 120.200 -0.045 0.000 2.228 165 E HA -0.176 4.180 4.350 0.009 0.000 0.213 165 E C -2.144 174.465 176.600 0.015 0.000 1.282 165 E CA -0.272 56.117 56.400 -0.017 0.000 0.707 165 E CB -1.210 28.483 29.700 -0.012 0.000 1.150 165 E HN 0.355 nan 8.360 nan 0.000 0.362 166 P HA -0.060 nan 4.420 nan 0.000 0.275 166 P C 0.408 177.758 177.300 0.083 0.000 1.266 166 P CA 0.010 63.169 63.100 0.098 0.000 0.793 166 P CB 0.623 32.424 31.700 0.170 0.000 1.074 167 Q N -0.776 119.091 119.800 0.111 0.000 2.224 167 Q HA 0.101 4.447 4.340 0.009 0.000 0.203 167 Q C 0.967 177.044 176.000 0.129 0.000 0.970 167 Q CA 1.254 57.120 55.803 0.104 0.000 0.865 167 Q CB -0.147 28.655 28.738 0.107 0.000 0.922 167 Q HN 0.712 nan 8.270 nan 0.000 0.445 168 G N -0.707 108.179 108.800 0.143 0.000 2.489 168 G HA2 0.411 4.376 3.960 0.009 0.000 0.291 168 G HA3 0.411 4.376 3.960 0.009 0.000 0.291 168 G C -2.219 172.553 174.900 -0.213 0.000 1.487 168 G CA -0.471 44.702 45.100 0.123 0.000 0.795 168 G HN -0.006 nan 8.290 nan 0.000 0.513 169 V N -0.313 119.293 119.914 -0.513 0.000 2.932 169 V HA 0.954 5.079 4.120 0.009 0.000 0.307 169 V C -0.162 175.371 176.094 -0.935 0.000 1.147 169 V CA 0.389 62.178 62.300 -0.852 0.000 0.951 169 V CB 2.041 33.645 31.823 -0.366 0.000 1.031 169 V HN 1.879 nan 8.190 nan 0.000 0.426 170 G N 4.159 112.252 108.800 -1.178 0.000 2.566 170 G HA2 0.676 4.642 3.960 0.009 0.000 0.311 170 G HA3 0.676 4.642 3.960 0.009 0.000 0.311 170 G C -1.752 173.010 174.900 -0.230 0.000 1.322 170 G CA -0.582 44.229 45.100 -0.481 0.000 0.969 170 G HN 0.997 nan 8.290 nan 0.000 0.490 171 V N 1.828 121.789 119.914 0.079 0.000 2.577 171 V HA 0.558 4.683 4.120 0.009 0.000 0.303 171 V C -0.544 175.683 176.094 0.222 0.000 1.042 171 V CA -0.699 61.683 62.300 0.136 0.000 0.872 171 V CB 1.901 33.726 31.823 0.002 0.000 0.998 171 V HN 0.596 nan 8.190 nan 0.000 0.423 172 V N 5.345 125.420 119.914 0.269 0.000 2.487 172 V HA 0.559 4.685 4.120 0.009 0.000 0.298 172 V C -0.453 175.705 176.094 0.107 0.000 1.028 172 V CA -0.574 61.847 62.300 0.202 0.000 0.860 172 V CB 2.129 34.088 31.823 0.226 0.000 0.991 172 V HN 0.607 nan 8.190 nan 0.000 0.427 173 V N 4.382 124.330 119.914 0.057 0.000 2.448 173 V HA 0.532 4.657 4.120 0.009 0.000 0.295 173 V C -0.265 175.895 176.094 0.109 0.000 1.025 173 V CA -0.554 61.747 62.300 0.001 0.000 0.859 173 V CB 1.789 33.552 31.823 -0.100 0.000 0.988 173 V HN 0.971 nan 8.190 nan 0.000 0.431 174 E N 3.075 123.370 120.200 0.159 0.000 2.191 174 E HA 0.730 5.086 4.350 0.009 0.000 0.263 174 E C -0.319 176.416 176.600 0.225 0.000 0.881 174 E CA -0.367 56.141 56.400 0.180 0.000 0.757 174 E CB 1.893 31.689 29.700 0.160 0.000 1.147 174 E HN 0.872 nan 8.360 nan 0.000 0.414 175 G N 1.609 110.539 108.800 0.216 0.000 2.692 175 G HA2 0.512 4.478 3.960 0.009 0.000 0.291 175 G HA3 0.512 4.478 3.960 0.009 0.000 0.291 175 G C -0.958 173.959 174.900 0.028 0.000 1.423 175 G CA -0.469 44.686 45.100 0.092 0.000 0.843 175 G HN 0.552 nan 8.290 nan 0.000 0.486 176 V N -1.669 118.072 119.914 -0.288 0.000 2.630 176 V HA 0.680 4.806 4.120 0.009 0.000 0.305 176 V C -0.557 175.402 176.094 -0.225 0.000 1.046 176 V CA -0.972 61.199 62.300 -0.214 0.000 0.934 176 V CB 1.502 33.067 31.823 -0.431 0.000 1.003 176 V HN 0.768 nan 8.190 nan 0.000 0.451 177 H N 4.200 123.230 119.070 -0.067 0.000 2.638 177 H HA 0.424 4.985 4.556 0.008 0.000 0.317 177 H C 0.482 175.839 175.328 0.047 0.000 1.006 177 H CA -0.529 55.546 56.048 0.045 0.000 1.222 177 H CB 2.321 32.084 29.762 0.002 0.000 1.419 177 H HN 0.626 nan 8.280 nan 0.000 0.489 178 L N 1.978 123.314 121.223 0.188 0.000 2.191 178 L HA -0.197 4.149 4.340 0.009 0.000 0.212 178 L C 2.537 179.464 176.870 0.095 0.000 1.103 178 L CA 1.001 55.935 54.840 0.157 0.000 0.769 178 L CB -0.225 41.955 42.059 0.201 0.000 0.908 178 L HN 0.694 nan 8.230 nan 0.000 0.438 179 C N -2.040 117.309 119.300 0.082 0.000 2.437 179 C HA -0.032 4.434 4.460 0.009 0.000 0.283 179 C C 2.316 177.235 174.990 -0.118 0.000 1.424 179 C CA -0.100 58.860 59.018 -0.097 0.000 1.782 179 C CB -0.772 26.817 27.740 -0.251 0.000 1.833 179 C HN 0.498 nan 8.230 nan 0.000 0.532 180 M N -0.294 119.297 119.600 -0.014 0.000 2.514 180 M HA 0.243 4.728 4.480 0.009 0.000 0.258 180 M C 2.056 178.353 176.300 -0.004 0.000 1.159 180 M CA 0.861 56.148 55.300 -0.022 0.000 1.116 180 M CB 0.039 32.632 32.600 -0.012 0.000 1.333 180 M HN 0.382 nan 8.290 nan 0.000 0.487 181 M N -0.263 119.348 119.600 0.018 0.000 2.556 181 M HA 0.113 4.599 4.480 0.009 0.000 0.264 181 M C 1.994 178.306 176.300 0.020 0.000 1.163 181 M CA 0.850 56.160 55.300 0.017 0.000 1.186 181 M CB -0.095 32.522 32.600 0.028 0.000 1.321 181 M HN 0.255 nan 8.290 nan 0.000 0.485 182 M N 0.945 120.565 119.600 0.034 0.000 2.428 182 M HA 0.327 4.813 4.480 0.009 0.000 0.239 182 M C 0.215 176.533 176.300 0.030 0.000 1.121 182 M CA 0.177 55.500 55.300 0.038 0.000 1.019 182 M CB 0.100 32.736 32.600 0.060 0.000 1.485 182 M HN 0.142 nan 8.290 nan 0.000 0.484 183 R N -1.610 118.897 120.500 0.012 0.000 2.826 183 R HA 0.770 5.116 4.340 0.009 0.000 0.269 183 R C 0.263 176.555 176.300 -0.013 0.000 1.031 183 R CA -0.542 55.562 56.100 0.007 0.000 0.900 183 R CB -0.221 30.087 30.300 0.013 0.000 1.318 183 R HN 0.096 nan 8.270 nan 0.000 0.447 184 G N 0.099 108.898 108.800 -0.002 0.000 2.629 184 G HA2 -0.403 3.563 3.960 0.009 0.000 0.313 184 G HA3 -0.403 3.563 3.960 0.009 0.000 0.313 184 G C 1.012 175.912 174.900 -0.001 0.000 1.217 184 G CA 1.876 46.975 45.100 -0.002 0.000 0.994 184 G HN 1.512 nan 8.290 nan 0.000 0.549 185 V N -1.618 118.291 119.914 -0.008 0.000 2.759 185 V HA 0.195 4.320 4.120 0.009 0.000 0.256 185 V C 1.250 177.343 176.094 -0.002 0.000 1.080 185 V CA 2.479 64.777 62.300 -0.004 0.000 1.101 185 V CB -1.021 30.797 31.823 -0.009 0.000 0.698 185 V HN 1.109 nan 8.190 nan 0.000 0.477 186 E N -0.360 119.837 120.200 -0.005 0.000 2.440 186 E HA -0.195 4.161 4.350 0.009 0.000 0.246 186 E C -0.256 176.340 176.600 -0.006 0.000 1.165 186 E CA 0.439 56.837 56.400 -0.003 0.000 0.726 186 E CB -0.891 28.810 29.700 0.003 0.000 1.271 186 E HN 0.644 nan 8.360 nan 0.000 0.397 187 K N 0.676 121.073 120.400 -0.006 0.000 2.270 187 K HA 0.104 4.430 4.320 0.009 0.000 0.276 187 K C 1.195 177.779 176.600 -0.027 0.000 1.023 187 K CA 0.052 56.337 56.287 -0.002 0.000 0.955 187 K CB 0.934 33.439 32.500 0.008 0.000 0.975 187 K HN 0.146 nan 8.250 nan 0.000 0.471 188 Q N 0.723 120.480 119.800 -0.072 0.000 2.402 188 Q HA 0.038 4.383 4.340 0.009 0.000 0.231 188 Q C 1.113 176.975 176.000 -0.231 0.000 0.888 188 Q CA 0.857 56.551 55.803 -0.182 0.000 0.938 188 Q CB 0.413 28.966 28.738 -0.309 0.000 1.086 188 Q HN 0.535 nan 8.270 nan 0.000 0.543 189 H N 0.602 119.675 119.070 0.005 0.000 2.539 189 H HA 0.178 4.738 4.556 0.006 0.000 0.269 189 H C 0.626 175.952 175.328 -0.002 0.000 0.980 189 H CA 0.286 56.335 56.048 0.002 0.000 1.152 189 H CB 0.627 30.390 29.762 0.002 0.000 1.407 189 H HN 0.094 nan 8.280 nan 0.000 0.564 190 S N 1.234 116.983 115.700 0.082 0.000 2.601 190 S HA 0.540 5.016 4.470 0.009 0.000 0.271 190 S C 0.273 174.892 174.600 0.033 0.000 1.305 190 S CA -0.749 57.480 58.200 0.049 0.000 1.022 190 S CB 2.080 65.293 63.200 0.022 0.000 0.940 190 S HN 0.247 nan 8.310 nan 0.000 0.525 191 R N 0.582 121.102 120.500 0.033 0.000 2.698 191 R HA 0.554 4.899 4.340 0.009 0.000 0.275 191 R C -1.219 175.110 176.300 0.048 0.000 1.001 191 R CA -0.714 55.413 56.100 0.045 0.000 0.896 191 R CB 2.339 32.661 30.300 0.035 0.000 1.218 191 R HN 0.686 nan 8.270 nan 0.000 0.462 192 T N 1.419 116.026 114.554 0.088 0.000 2.829 192 T HA 0.425 4.780 4.350 0.009 0.000 0.280 192 T C -0.594 174.167 174.700 0.102 0.000 0.999 192 T CA -0.545 61.591 62.100 0.060 0.000 0.983 192 T CB 1.869 70.734 68.868 -0.005 0.000 0.968 192 T HN 0.131 nan 8.240 nan 0.000 0.446 193 V N 3.842 123.796 119.914 0.067 0.000 2.448 193 V HA 0.729 4.855 4.120 0.009 0.000 0.295 193 V C 0.312 176.444 176.094 0.063 0.000 1.025 193 V CA -0.738 61.609 62.300 0.078 0.000 0.859 193 V CB 1.751 33.611 31.823 0.062 0.000 0.988 193 V HN 1.130 nan 8.190 nan 0.000 0.431 194 T N 1.039 115.636 114.554 0.072 0.000 2.906 194 T HA 0.904 5.260 4.350 0.009 0.000 0.295 194 T C -0.408 174.328 174.700 0.060 0.000 1.075 194 T CA -0.482 61.651 62.100 0.054 0.000 1.005 194 T CB 2.118 71.015 68.868 0.048 0.000 1.136 194 T HN 0.915 nan 8.240 nan 0.000 0.498 195 S N -0.190 115.543 115.700 0.056 0.000 2.656 195 S HA 0.898 5.374 4.470 0.009 0.000 0.273 195 S C -1.341 173.294 174.600 0.058 0.000 1.168 195 S CA -0.800 57.447 58.200 0.077 0.000 0.817 195 S CB 1.347 64.617 63.200 0.117 0.000 1.146 195 S HN 1.901 nan 8.310 nan 0.000 0.475 196 A N 1.387 124.248 122.820 0.067 0.000 2.456 196 A HA 0.705 5.031 4.320 0.009 0.000 0.288 196 A C -1.162 176.456 177.584 0.056 0.000 1.042 196 A CA -0.630 51.428 52.037 0.036 0.000 0.738 196 A CB 1.245 20.236 19.000 -0.016 0.000 1.266 196 A HN 0.691 nan 8.150 nan 0.000 0.407 197 M N 3.349 122.992 119.600 0.073 0.000 2.253 197 M HA 0.541 5.027 4.480 0.009 0.000 0.314 197 M C -1.075 175.268 176.300 0.071 0.000 1.019 197 M CA -0.134 55.234 55.300 0.113 0.000 0.932 197 M CB 0.907 33.619 32.600 0.187 0.000 1.606 197 M HN 0.620 nan 8.290 nan 0.000 0.430 198 L N 0.966 122.213 121.223 0.039 0.000 2.341 198 L HA 0.884 5.230 4.340 0.009 0.000 0.267 198 L C 1.059 177.972 176.870 0.072 0.000 1.009 198 L CA -0.511 54.343 54.840 0.025 0.000 0.819 198 L CB 2.013 44.051 42.059 -0.035 0.000 1.323 198 L HN 0.939 nan 8.230 nan 0.000 0.425 199 G N 0.998 109.837 108.800 0.066 0.000 2.622 199 G HA2 -0.339 3.627 3.960 0.009 0.000 0.307 199 G HA3 -0.339 3.627 3.960 0.009 0.000 0.307 199 G C 0.931 175.910 174.900 0.131 0.000 1.226 199 G CA 0.921 46.073 45.100 0.087 0.000 0.997 199 G HN 1.010 nan 8.290 nan 0.000 0.551 200 V N -2.054 117.963 119.914 0.172 0.000 2.720 200 V HA 0.091 4.217 4.120 0.009 0.000 0.256 200 V C 2.475 178.672 176.094 0.172 0.000 1.082 200 V CA 2.822 65.214 62.300 0.153 0.000 1.101 200 V CB -0.884 31.017 31.823 0.130 0.000 0.693 200 V HN 0.600 nan 8.190 nan 0.000 0.479 201 F N 0.728 120.686 119.950 0.012 0.000 2.259 201 F HA 0.041 4.573 4.527 0.008 0.000 0.298 201 F C 2.772 178.596 175.800 0.040 0.000 1.088 201 F CA 1.842 59.856 58.000 0.025 0.000 1.358 201 F CB -0.093 38.905 39.000 -0.003 0.000 1.040 201 F HN 0.100 nan 8.300 nan 0.000 0.505 202 R N 0.282 120.903 120.500 0.203 0.000 2.080 202 R HA -0.061 4.285 4.340 0.009 0.000 0.222 202 R C 1.942 178.286 176.300 0.075 0.000 1.107 202 R CA 1.105 57.277 56.100 0.120 0.000 0.980 202 R CB -0.002 30.353 30.300 0.092 0.000 0.879 202 R HN 0.000 nan 8.270 nan 0.000 0.439 203 E N 0.278 120.518 120.200 0.066 0.000 2.170 203 E HA -0.057 4.298 4.350 0.009 0.000 0.191 203 E C -0.127 176.485 176.600 0.020 0.000 0.981 203 E CA 0.550 56.974 56.400 0.039 0.000 0.830 203 E CB -0.162 29.561 29.700 0.037 0.000 0.775 203 E HN 0.297 nan 8.360 nan 0.000 0.470 204 N N 1.417 120.122 118.700 0.009 0.000 2.500 204 N HA -0.020 4.725 4.740 0.009 0.000 0.236 204 N C 0.896 176.381 175.510 -0.042 0.000 1.022 204 N CA -0.150 52.887 53.050 -0.023 0.000 0.935 204 N CB 0.781 39.242 38.487 -0.043 0.000 1.147 204 N HN -0.206 nan 8.380 nan 0.000 0.512 205 Q N 3.049 122.833 119.800 -0.026 0.000 2.077 205 Q HA -0.204 4.142 4.340 0.009 0.000 0.206 205 Q C 1.136 177.108 176.000 -0.046 0.000 0.989 205 Q CA 1.822 57.610 55.803 -0.025 0.000 0.853 205 Q CB 0.161 28.889 28.738 -0.016 0.000 0.907 205 Q HN 0.428 nan 8.270 nan 0.000 0.418 206 K N -0.614 119.753 120.400 -0.055 0.000 2.148 206 K HA -0.025 4.300 4.320 0.009 0.000 0.204 206 K C 2.136 178.674 176.600 -0.103 0.000 1.050 206 K CA 1.530 57.777 56.287 -0.066 0.000 0.942 206 K CB -0.552 31.916 32.500 -0.054 0.000 0.724 206 K HN 0.316 nan 8.250 nan 0.000 0.446 207 T N 0.852 115.315 114.554 -0.152 0.000 2.737 207 T HA -0.111 4.245 4.350 0.009 0.000 0.265 207 T C 2.000 176.481 174.700 -0.364 0.000 1.038 207 T CA 1.225 63.152 62.100 -0.289 0.000 1.144 207 T CB -0.049 68.589 68.868 -0.384 0.000 0.866 207 T HN 0.275 nan 8.240 nan 0.000 0.434 208 R N 1.003 121.356 120.500 -0.245 0.000 2.081 208 R HA -0.099 4.247 4.340 0.009 0.000 0.235 208 R C 2.455 178.765 176.300 0.018 0.000 1.131 208 R CA 1.703 57.762 56.100 -0.069 0.000 0.960 208 R CB -0.161 30.162 30.300 0.039 0.000 0.856 208 R HN 0.493 nan 8.270 nan 0.000 0.436 209 E N 0.303 120.482 120.200 -0.035 0.000 2.077 209 E HA -0.273 4.083 4.350 0.009 0.000 0.193 209 E C 1.811 178.375 176.600 -0.060 0.000 0.989 209 E CA 1.603 57.977 56.400 -0.044 0.000 0.800 209 E CB -0.016 29.653 29.700 -0.052 0.000 0.746 209 E HN 0.473 nan 8.360 nan 0.000 0.452 210 E N -0.234 119.929 120.200 -0.061 0.000 2.077 210 E HA -0.206 4.150 4.350 0.009 0.000 0.193 210 E C 1.938 178.556 176.600 0.031 0.000 0.989 210 E CA 1.127 57.483 56.400 -0.072 0.000 0.800 210 E CB -0.330 29.339 29.700 -0.051 0.000 0.746 210 E HN 0.422 nan 8.360 nan 0.000 0.452 211 F N 1.042 120.971 119.950 -0.035 0.000 2.075 211 F HA -0.194 4.340 4.527 0.012 0.000 0.297 211 F C 1.914 177.771 175.800 0.096 0.000 1.113 211 F CA 1.249 59.319 58.000 0.117 0.000 1.218 211 F CB -0.060 39.046 39.000 0.177 0.000 0.984 211 F HN -0.007 nan 8.300 nan 0.000 0.472 212 L N -0.146 120.907 121.223 -0.283 0.000 2.131 212 L HA -0.225 4.121 4.340 0.009 0.000 0.210 212 L C 2.501 179.217 176.870 -0.256 0.000 1.092 212 L CA 1.214 55.817 54.840 -0.395 0.000 0.759 212 L CB -0.858 41.074 42.059 -0.211 0.000 0.903 212 L HN 0.161 nan 8.230 nan 0.000 0.435 213 S N -1.582 114.006 115.700 -0.187 0.000 2.383 213 S HA -0.153 4.323 4.470 0.009 0.000 0.227 213 S C 1.871 176.357 174.600 -0.190 0.000 1.026 213 S CA 0.735 58.820 58.200 -0.191 0.000 0.981 213 S CB -0.344 62.725 63.200 -0.218 0.000 0.818 213 S HN 0.453 nan 8.310 nan 0.000 0.472 214 H N 1.113 120.126 119.070 -0.096 0.000 2.456 214 H HA 0.098 4.659 4.556 0.007 0.000 0.296 214 H C 1.763 177.013 175.328 -0.130 0.000 1.079 214 H CA 0.830 56.838 56.048 -0.067 0.000 1.322 214 H CB -0.221 29.550 29.762 0.015 0.000 1.388 214 H HN 0.355 nan 8.280 nan 0.000 0.538 215 L N 0.111 121.257 121.223 -0.129 0.000 2.478 215 L HA 0.011 4.357 4.340 0.009 0.000 0.223 215 L C 1.130 177.884 176.870 -0.194 0.000 1.140 215 L CA 0.486 55.169 54.840 -0.262 0.000 0.842 215 L CB 0.067 41.858 42.059 -0.447 0.000 0.953 215 L HN 0.046 nan 8.230 nan 0.000 0.452 216 R N 0.000 120.420 120.500 -0.133 0.000 2.786 216 R HA 0.000 4.346 4.340 0.009 0.000 0.208 216 R CA 0.000 56.043 56.100 -0.095 0.000 0.921 216 R CB 0.000 30.245 30.300 -0.091 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535