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 1wm9_1_E 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 0.000 176.098 176.094 0.006 0.000 1.182 33 V CA 0.000 62.303 62.300 0.005 0.000 1.235 33 V CB 0.000 31.825 31.823 0.003 0.000 1.184 34 D N 0.738 121.143 120.400 0.008 0.000 2.117 34 D HA -0.139 4.506 4.640 0.008 0.000 0.198 34 D C 1.804 178.112 176.300 0.014 0.000 0.982 34 D CA 1.267 55.272 54.000 0.009 0.000 0.828 34 D CB 0.015 40.823 40.800 0.013 0.000 0.967 34 D HN 0.460 nan 8.370 nan 0.000 0.464 35 L N 0.063 121.299 121.223 0.022 0.000 2.042 35 L HA -0.148 4.197 4.340 0.008 0.000 0.210 35 L C 2.552 179.432 176.870 0.018 0.000 1.076 35 L CA 1.430 56.286 54.840 0.027 0.000 0.749 35 L CB -0.398 41.679 42.059 0.031 0.000 0.893 35 L HN 0.020 nan 8.230 nan 0.000 0.432 36 E N -0.217 119.990 120.200 0.013 0.000 2.106 36 E HA -0.219 4.136 4.350 0.008 0.000 0.192 36 E C 2.175 178.778 176.600 0.005 0.000 0.984 36 E CA 0.890 57.295 56.400 0.009 0.000 0.806 36 E CB -0.186 29.519 29.700 0.008 0.000 0.750 36 E HN 0.405 nan 8.360 nan 0.000 0.458 37 R N 0.682 121.183 120.500 0.002 0.000 2.081 37 R HA -0.052 4.292 4.340 0.008 0.000 0.235 37 R C 2.578 178.870 176.300 -0.013 0.000 1.131 37 R CA 0.815 56.912 56.100 -0.005 0.000 0.960 37 R CB -0.195 30.100 30.300 -0.008 0.000 0.856 37 R HN 0.109 nan 8.270 nan 0.000 0.436 38 L N 0.459 121.671 121.223 -0.018 0.000 2.046 38 L HA -0.220 4.125 4.340 0.008 0.000 0.208 38 L C 2.655 179.509 176.870 -0.028 0.000 1.077 38 L CA 1.474 56.289 54.840 -0.041 0.000 0.747 38 L CB -0.521 41.521 42.059 -0.029 0.000 0.896 38 L HN 0.355 nan 8.230 nan 0.000 0.432 39 Q N -0.250 119.549 119.800 -0.002 0.000 2.061 39 Q HA -0.250 4.095 4.340 0.008 0.000 0.204 39 Q C 2.438 178.446 176.000 0.013 0.000 0.984 39 Q CA 1.860 57.668 55.803 0.009 0.000 0.846 39 Q CB -0.295 28.452 28.738 0.014 0.000 0.902 39 Q HN 0.589 nan 8.270 nan 0.000 0.421 40 A N 0.875 123.702 122.820 0.012 0.000 1.902 40 A HA -0.161 4.164 4.320 0.008 0.000 0.217 40 A C 2.103 179.705 177.584 0.031 0.000 1.181 40 A CA 1.129 53.178 52.037 0.020 0.000 0.623 40 A CB -0.717 18.291 19.000 0.015 0.000 0.818 40 A HN 0.282 nan 8.150 nan 0.000 0.443 41 L N -0.761 120.474 121.223 0.019 0.000 2.046 41 L HA -0.213 4.131 4.340 0.008 0.000 0.208 41 L C 3.105 180.023 176.870 0.079 0.000 1.077 41 L CA 1.170 56.034 54.840 0.039 0.000 0.747 41 L CB -0.668 41.383 42.059 -0.012 0.000 0.896 41 L HN 0.437 nan 8.230 nan 0.000 0.432 42 A N 0.100 122.933 122.820 0.021 0.000 1.933 42 A HA -0.166 4.159 4.320 0.008 0.000 0.218 42 A C 2.547 180.203 177.584 0.120 0.000 1.175 42 A CA 1.750 53.809 52.037 0.037 0.000 0.628 42 A CB -0.684 18.306 19.000 -0.017 0.000 0.814 42 A HN 0.410 nan 8.150 nan 0.000 0.444 43 A N -0.594 122.276 122.820 0.083 0.000 1.902 43 A HA -0.186 4.139 4.320 0.008 0.000 0.217 43 A C 2.042 179.683 177.584 0.095 0.000 1.181 43 A CA 1.770 53.855 52.037 0.079 0.000 0.623 43 A CB -0.470 18.560 19.000 0.050 0.000 0.818 43 A HN 0.649 nan 8.150 nan 0.000 0.443 44 E N -1.353 118.910 120.200 0.104 0.000 2.152 44 E HA -0.161 4.194 4.350 0.008 0.000 0.192 44 E C 1.833 178.503 176.600 0.117 0.000 0.983 44 E CA 0.540 56.992 56.400 0.088 0.000 0.818 44 E CB -0.222 29.520 29.700 0.071 0.000 0.758 44 E HN 0.818 nan 8.360 nan 0.000 0.467 45 W N 1.387 122.678 121.300 -0.014 0.000 2.335 45 W HA -0.218 4.447 4.660 0.008 0.000 0.311 45 W C 1.656 178.175 176.519 -0.000 0.000 1.213 45 W CA 1.101 58.440 57.345 -0.012 0.000 1.274 45 W CB -0.333 29.115 29.460 -0.021 0.000 1.148 45 W HN 0.119 nan 8.180 nan 0.000 0.498 46 L N 0.463 121.833 121.223 0.246 0.000 2.042 46 L HA -0.304 4.041 4.340 0.008 0.000 0.210 46 L C 2.704 179.600 176.870 0.044 0.000 1.076 46 L CA 1.725 56.652 54.840 0.145 0.000 0.749 46 L CB -0.974 41.159 42.059 0.124 0.000 0.893 46 L HN 0.049 nan 8.230 nan 0.000 0.432 47 Q N -0.734 119.080 119.800 0.024 0.000 2.046 47 Q HA -0.145 4.199 4.340 0.008 0.000 0.200 47 Q C 2.341 178.309 176.000 -0.054 0.000 0.975 47 Q CA 1.341 57.139 55.803 -0.009 0.000 0.836 47 Q CB -0.173 28.564 28.738 -0.002 0.000 0.896 47 Q HN 0.344 nan 8.270 nan 0.000 0.428 48 V N 2.093 121.946 119.914 -0.103 0.000 2.469 48 V HA -0.232 3.893 4.120 0.008 0.000 0.251 48 V C 2.154 178.134 176.094 -0.189 0.000 1.064 48 V CA 1.744 63.943 62.300 -0.168 0.000 1.066 48 V CB -0.796 30.866 31.823 -0.268 0.000 0.667 48 V HN 0.487 nan 8.190 nan 0.000 0.461 49 I N -1.803 118.651 120.570 -0.194 0.000 3.684 49 I HA 0.440 4.615 4.170 0.008 0.000 0.304 49 I C 1.446 177.525 176.117 -0.064 0.000 1.278 49 I CA 0.949 62.162 61.300 -0.144 0.000 1.272 49 I CB -0.203 37.724 38.000 -0.122 0.000 1.029 49 I HN 0.331 nan 8.210 nan 0.000 0.458 50 G N 0.664 109.435 108.800 -0.050 0.000 2.179 50 G HA2 -0.182 3.783 3.960 0.008 0.000 0.220 50 G HA3 -0.182 3.783 3.960 0.008 0.000 0.220 50 G C 0.043 174.940 174.900 -0.005 0.000 0.990 50 G CA -0.217 44.868 45.100 -0.025 0.000 0.646 50 G HN 0.408 nan 8.290 nan 0.000 0.517 51 E N 0.248 120.451 120.200 0.005 0.000 2.322 51 E HA 0.501 4.856 4.350 0.008 0.000 0.257 51 E C -0.783 175.827 176.600 0.018 0.000 1.155 51 E CA -0.377 56.035 56.400 0.020 0.000 0.936 51 E CB 1.167 30.891 29.700 0.040 0.000 1.130 51 E HN 0.188 nan 8.360 nan 0.000 0.465 52 D N 0.351 120.764 120.400 0.022 0.000 2.454 52 D HA 0.274 4.919 4.640 0.008 0.000 0.247 52 D C -2.164 174.151 176.300 0.024 0.000 1.129 52 D CA -2.110 51.901 54.000 0.019 0.000 0.877 52 D CB 1.353 42.162 40.800 0.014 0.000 1.082 52 D HN -0.092 nan 8.370 nan 0.000 0.537 53 P HA 0.034 nan 4.420 nan 0.000 0.226 53 P C 1.187 178.500 177.300 0.023 0.000 1.146 53 P CA 0.687 63.805 63.100 0.031 0.000 0.773 53 P CB 0.398 32.118 31.700 0.033 0.000 0.772 54 G N -0.211 108.600 108.800 0.018 0.000 2.683 54 G HA2 -0.088 3.877 3.960 0.008 0.000 0.213 54 G HA3 -0.088 3.877 3.960 0.008 0.000 0.213 54 G C 0.579 175.487 174.900 0.013 0.000 1.142 54 G CA -0.278 44.831 45.100 0.014 0.000 0.793 54 G HN 0.326 nan 8.290 nan 0.000 0.534 55 R N 0.513 121.022 120.500 0.014 0.000 2.594 55 R HA 0.304 4.649 4.340 0.008 0.000 0.272 55 R C 0.936 177.243 176.300 0.012 0.000 1.074 55 R CA 0.113 56.221 56.100 0.012 0.000 1.105 55 R CB 0.990 31.298 30.300 0.013 0.000 1.008 55 R HN 0.151 nan 8.270 nan 0.000 0.472 56 E N 2.254 122.460 120.200 0.009 0.000 2.108 56 E HA -0.227 4.128 4.350 0.008 0.000 0.203 56 E C 1.800 178.405 176.600 0.009 0.000 1.022 56 E CA 2.113 58.518 56.400 0.008 0.000 0.823 56 E CB -0.466 29.238 29.700 0.005 0.000 0.744 56 E HN 0.939 nan 8.360 nan 0.000 0.456 57 G N -0.179 108.628 108.800 0.010 0.000 2.559 57 G HA2 -0.149 3.815 3.960 0.008 0.000 0.216 57 G HA3 -0.149 3.815 3.960 0.008 0.000 0.216 57 G C 1.281 176.190 174.900 0.016 0.000 1.126 57 G CA 0.417 45.524 45.100 0.011 0.000 0.778 57 G HN 0.225 nan 8.290 nan 0.000 0.543 58 L N -0.358 120.876 121.223 0.019 0.000 2.731 58 L HA 0.332 4.677 4.340 0.008 0.000 0.240 58 L C 2.290 179.174 176.870 0.023 0.000 1.120 58 L CA -0.258 54.597 54.840 0.026 0.000 0.913 58 L CB 0.043 42.123 42.059 0.033 0.000 1.213 58 L HN 0.106 nan 8.230 nan 0.000 0.515 59 L N 0.411 121.644 121.223 0.017 0.000 1.976 59 L HA -0.307 4.038 4.340 0.008 0.000 0.223 59 L C 2.023 178.902 176.870 0.015 0.000 1.081 59 L CA 1.787 56.636 54.840 0.014 0.000 0.784 59 L CB -0.482 41.583 42.059 0.010 0.000 0.896 59 L HN 0.262 nan 8.230 nan 0.000 0.438 60 K N -0.872 119.535 120.400 0.012 0.000 2.458 60 K HA 0.053 4.377 4.320 0.008 0.000 0.194 60 K C 1.754 178.363 176.600 0.015 0.000 1.024 60 K CA 0.210 56.504 56.287 0.011 0.000 1.108 60 K CB 0.224 32.726 32.500 0.004 0.000 0.846 60 K HN 0.341 nan 8.250 nan 0.000 0.518 61 T N 1.748 116.315 114.554 0.021 0.000 2.684 61 T HA -0.094 4.261 4.350 0.008 0.000 0.267 61 T C -1.071 173.650 174.700 0.034 0.000 1.036 61 T CA 1.170 63.287 62.100 0.029 0.000 1.148 61 T CB -0.763 68.128 68.868 0.038 0.000 0.863 61 T HN 0.150 nan 8.240 nan 0.000 0.436 62 P HA -0.091 nan 4.420 nan 0.000 0.216 62 P C 1.442 178.760 177.300 0.030 0.000 1.150 62 P CA 1.093 64.213 63.100 0.033 0.000 0.837 62 P CB 0.010 31.730 31.700 0.032 0.000 0.786 63 E N -0.243 119.973 120.200 0.026 0.000 2.046 63 E HA -0.179 4.176 4.350 0.008 0.000 0.190 63 E C 2.091 178.707 176.600 0.028 0.000 0.982 63 E CA 0.858 57.272 56.400 0.024 0.000 0.800 63 E CB -0.135 29.574 29.700 0.015 0.000 0.756 63 E HN 0.061 nan 8.360 nan 0.000 0.449 64 R N 0.083 120.596 120.500 0.023 0.000 2.081 64 R HA -0.113 4.231 4.340 0.008 0.000 0.235 64 R C 2.466 178.793 176.300 0.045 0.000 1.131 64 R CA 1.407 57.517 56.100 0.017 0.000 0.960 64 R CB -0.242 30.059 30.300 0.003 0.000 0.856 64 R HN 0.140 nan 8.270 nan 0.000 0.436 65 V N 0.981 120.937 119.914 0.071 0.000 2.343 65 V HA -0.243 3.881 4.120 0.008 0.000 0.247 65 V C 2.469 178.686 176.094 0.206 0.000 1.051 65 V CA 1.922 64.309 62.300 0.146 0.000 1.036 65 V CB -0.748 31.139 31.823 0.106 0.000 0.654 65 V HN 0.403 nan 8.190 nan 0.000 0.451 66 A N -0.017 122.872 122.820 0.116 0.000 1.883 66 A HA -0.272 4.053 4.320 0.008 0.000 0.217 66 A C 2.306 179.975 177.584 0.142 0.000 1.186 66 A CA 2.211 54.316 52.037 0.112 0.000 0.624 66 A CB -0.471 18.562 19.000 0.057 0.000 0.822 66 A HN 0.549 nan 8.150 nan 0.000 0.444 67 K N -0.438 120.020 120.400 0.097 0.000 2.057 67 K HA -0.013 4.312 4.320 0.008 0.000 0.206 67 K C 2.339 178.999 176.600 0.100 0.000 1.050 67 K CA 1.006 57.342 56.287 0.081 0.000 0.935 67 K CB -0.333 32.185 32.500 0.031 0.000 0.715 67 K HN 0.446 nan 8.250 nan 0.000 0.439 68 A N 0.757 123.625 122.820 0.079 0.000 1.883 68 A HA -0.186 4.138 4.320 0.008 0.000 0.217 68 A C 1.795 179.399 177.584 0.033 0.000 1.186 68 A CA 1.387 53.434 52.037 0.016 0.000 0.624 68 A CB -0.974 18.006 19.000 -0.033 0.000 0.822 68 A HN 0.447 nan 8.150 nan 0.000 0.444 69 W N -0.422 120.902 121.300 0.040 0.000 2.425 69 W HA 0.053 4.718 4.660 0.009 0.000 0.277 69 W C 2.668 179.222 176.519 0.059 0.000 1.231 69 W CA 1.270 58.639 57.345 0.039 0.000 1.248 69 W CB -0.067 29.392 29.460 -0.001 0.000 1.117 69 W HN 0.407 nan 8.180 nan 0.000 0.568 70 A N -0.914 122.053 122.820 0.246 0.000 1.968 70 A HA -0.157 4.168 4.320 0.008 0.000 0.217 70 A C 1.722 179.386 177.584 0.132 0.000 1.169 70 A CA 1.226 53.366 52.037 0.171 0.000 0.638 70 A CB -1.048 18.033 19.000 0.136 0.000 0.812 70 A HN 0.352 nan 8.150 nan 0.000 0.446 71 F N 0.423 120.363 119.950 -0.016 0.000 2.187 71 F HA 0.041 4.572 4.527 0.007 0.000 0.295 71 F C 1.695 177.430 175.800 -0.108 0.000 1.091 71 F CA 1.222 59.182 58.000 -0.065 0.000 1.308 71 F CB -0.088 38.858 39.000 -0.090 0.000 1.030 71 F HN 0.094 nan 8.300 nan 0.000 0.487 72 L N -0.032 121.159 121.223 -0.053 0.000 2.456 72 L HA -0.090 4.255 4.340 0.008 0.000 0.224 72 L C 1.650 178.395 176.870 -0.209 0.000 1.148 72 L CA 1.474 56.175 54.840 -0.231 0.000 0.825 72 L CB -0.894 40.893 42.059 -0.454 0.000 0.937 72 L HN 0.344 nan 8.230 nan 0.000 0.450 73 T N -4.497 110.011 114.554 -0.077 0.000 3.084 73 T HA 0.060 4.414 4.350 0.008 0.000 0.270 73 T C 1.685 176.376 174.700 -0.015 0.000 1.008 73 T CA -0.482 61.641 62.100 0.038 0.000 0.900 73 T CB 0.001 69.069 68.868 0.333 0.000 1.084 73 T HN 0.325 nan 8.240 nan 0.000 0.538 74 R N 1.566 121.976 120.500 -0.151 0.000 2.200 74 R HA 0.009 4.353 4.340 0.008 0.000 0.234 74 R C 2.247 178.431 176.300 -0.193 0.000 1.127 74 R CA 1.645 57.648 56.100 -0.160 0.000 0.989 74 R CB -1.270 28.869 30.300 -0.268 0.000 0.869 74 R HN 0.370 nan 8.270 nan 0.000 0.459 75 G N 0.373 108.990 108.800 -0.304 0.000 2.448 75 G HA2 -0.254 3.710 3.960 0.008 0.000 0.219 75 G HA3 -0.254 3.710 3.960 0.008 0.000 0.219 75 G C 0.677 175.386 174.900 -0.318 0.000 1.127 75 G CA 0.469 45.342 45.100 -0.379 0.000 0.766 75 G HN 0.343 nan 8.290 nan 0.000 0.552 76 Y N 1.046 121.257 120.300 -0.148 0.000 2.274 76 Y HA -0.078 4.478 4.550 0.009 0.000 0.290 76 Y C 2.800 178.641 175.900 -0.100 0.000 1.145 76 Y CA 1.460 59.498 58.100 -0.104 0.000 1.203 76 Y CB -0.017 38.414 38.460 -0.048 0.000 0.984 76 Y HN 0.291 nan 8.280 nan 0.000 0.533 77 R N 0.375 120.908 120.500 0.055 0.000 2.388 77 R HA 0.151 4.495 4.340 0.008 0.000 0.247 77 R C -0.187 176.084 176.300 -0.049 0.000 0.931 77 R CA -0.012 56.091 56.100 0.006 0.000 1.082 77 R CB -0.148 30.159 30.300 0.012 0.000 1.135 77 R HN 0.270 nan 8.270 nan 0.000 0.525 78 Q N 1.430 121.168 119.800 -0.103 0.000 2.227 78 Q HA 0.354 4.699 4.340 0.008 0.000 0.245 78 Q C -0.698 175.231 176.000 -0.119 0.000 0.926 78 Q CA -0.591 55.135 55.803 -0.129 0.000 0.895 78 Q CB 1.752 30.375 28.738 -0.191 0.000 1.230 78 Q HN 0.142 nan 8.270 nan 0.000 0.450 79 R N 1.666 122.109 120.500 -0.094 0.000 2.393 79 R HA 0.148 4.493 4.340 0.008 0.000 0.315 79 R C 0.506 176.763 176.300 -0.072 0.000 0.952 79 R CA -0.502 55.556 56.100 -0.070 0.000 0.842 79 R CB 1.173 31.445 30.300 -0.047 0.000 1.163 79 R HN 0.537 nan 8.270 nan 0.000 0.450 80 L N 3.023 124.213 121.223 -0.056 0.000 2.021 80 L HA -0.238 4.106 4.340 0.008 0.000 0.215 80 L C 1.406 178.245 176.870 -0.052 0.000 1.074 80 L CA 2.080 56.897 54.840 -0.039 0.000 0.760 80 L CB -0.173 41.893 42.059 0.013 0.000 0.889 80 L HN 0.601 nan 8.230 nan 0.000 0.433 81 E N -0.111 120.061 120.200 -0.047 0.000 2.118 81 E HA -0.222 4.133 4.350 0.008 0.000 0.195 81 E C 2.127 178.691 176.600 -0.060 0.000 0.992 81 E CA 1.774 58.142 56.400 -0.053 0.000 0.804 81 E CB -0.246 29.428 29.700 -0.043 0.000 0.741 81 E HN 0.650 nan 8.360 nan 0.000 0.458 82 E N -0.111 120.056 120.200 -0.056 0.000 2.112 82 E HA -0.059 4.295 4.350 0.008 0.000 0.190 82 E C 2.062 178.625 176.600 -0.062 0.000 0.979 82 E CA 0.730 57.096 56.400 -0.055 0.000 0.814 82 E CB 0.084 29.754 29.700 -0.050 0.000 0.762 82 E HN 0.046 nan 8.360 nan 0.000 0.460 83 V N 1.030 120.901 119.914 -0.071 0.000 2.343 83 V HA -0.212 3.913 4.120 0.008 0.000 0.247 83 V C 2.229 178.275 176.094 -0.081 0.000 1.051 83 V CA 1.297 63.551 62.300 -0.077 0.000 1.036 83 V CB -0.184 31.586 31.823 -0.088 0.000 0.654 83 V HN 0.135 nan 8.190 nan 0.000 0.451 84 V N -0.599 119.259 119.914 -0.094 0.000 2.488 84 V HA 0.176 4.301 4.120 0.008 0.000 0.246 84 V C 1.716 177.745 176.094 -0.108 0.000 1.046 84 V CA 1.279 63.507 62.300 -0.119 0.000 1.053 84 V CB -0.937 30.802 31.823 -0.141 0.000 0.679 84 V HN 0.744 nan 8.190 nan 0.000 0.458 85 G N 0.513 109.259 108.800 -0.091 0.000 2.574 85 G HA2 -0.228 3.737 3.960 0.008 0.000 0.286 85 G HA3 -0.228 3.737 3.960 0.008 0.000 0.286 85 G C 0.673 175.506 174.900 -0.113 0.000 1.212 85 G CA 0.014 45.064 45.100 -0.083 0.000 0.979 85 G HN 1.178 nan 8.290 nan 0.000 0.557 86 G N -0.479 108.251 108.800 -0.117 0.000 4.125 86 G HA2 0.662 4.627 3.960 0.008 0.000 0.301 86 G HA3 0.662 4.627 3.960 0.008 0.000 0.301 86 G C 0.468 175.191 174.900 -0.295 0.000 1.273 86 G CA 1.130 46.125 45.100 -0.176 0.000 1.095 86 G HN 1.776 nan 8.290 nan 0.000 0.582 87 A N 0.387 123.035 122.820 -0.287 0.000 2.833 87 A HA 0.599 4.924 4.320 0.008 0.000 0.293 87 A C -0.071 177.190 177.584 -0.538 0.000 1.338 87 A CA -0.175 51.655 52.037 -0.345 0.000 0.959 87 A CB 0.267 19.253 19.000 -0.023 0.000 1.094 87 A HN 0.211 nan 8.150 nan 0.000 0.569 88 V N 0.745 120.223 119.914 -0.728 0.000 2.384 88 V HA 0.577 4.702 4.120 0.008 0.000 0.287 88 V C -0.729 174.956 176.094 -0.681 0.000 1.020 88 V CA -0.309 61.705 62.300 -0.477 0.000 0.850 88 V CB 0.641 32.306 31.823 -0.263 0.000 0.987 88 V HN 0.449 nan 8.190 nan 0.000 0.436 89 F N 4.499 124.458 119.950 0.014 0.000 2.598 89 F HA 0.657 5.189 4.527 0.008 0.000 0.327 89 F C -2.385 173.437 175.800 0.036 0.000 1.057 89 F CA -2.981 55.034 58.000 0.024 0.000 0.957 89 F CB 1.434 40.452 39.000 0.030 0.000 1.278 89 F HN 0.266 nan 8.300 nan 0.000 0.484 90 P HA 0.189 nan 4.420 nan 0.000 0.271 90 P C -0.925 176.458 177.300 0.138 0.000 1.216 90 P CA -0.215 62.968 63.100 0.138 0.000 0.771 90 P CB 0.515 32.280 31.700 0.109 0.000 0.864 91 A N 3.412 126.299 122.820 0.112 0.000 2.498 91 A HA 0.028 4.353 4.320 0.008 0.000 0.239 91 A C 1.215 178.838 177.584 0.065 0.000 1.068 91 A CA 0.255 52.350 52.037 0.096 0.000 0.766 91 A CB -0.008 19.041 19.000 0.082 0.000 1.003 91 A HN 0.543 nan 8.150 nan 0.000 0.497 92 E N 1.200 121.430 120.200 0.049 0.000 2.364 92 E HA 0.168 4.523 4.350 0.008 0.000 0.196 92 E C 0.968 177.578 176.600 0.016 0.000 0.990 92 E CA 1.029 57.446 56.400 0.028 0.000 0.886 92 E CB 0.543 30.254 29.700 0.017 0.000 0.866 92 E HN 0.819 nan 8.360 nan 0.000 0.493 93 G N 0.169 108.976 108.800 0.012 0.000 2.782 93 G HA2 0.260 4.225 3.960 0.008 0.000 0.304 93 G HA3 0.260 4.225 3.960 0.008 0.000 0.304 93 G C 0.129 175.028 174.900 -0.002 0.000 1.315 93 G CA 0.187 45.289 45.100 0.002 0.000 0.791 93 G HN 0.028 nan 8.290 nan 0.000 0.519 94 S N -1.137 114.558 115.700 -0.008 0.000 2.526 94 S HA 0.270 4.744 4.470 0.008 0.000 0.220 94 S C 0.336 174.922 174.600 -0.023 0.000 1.017 94 S CA -0.040 58.155 58.200 -0.008 0.000 0.930 94 S CB 0.275 63.476 63.200 0.001 0.000 0.856 94 S HN 0.422 nan 8.310 nan 0.000 0.497 95 E N 1.656 121.837 120.200 -0.032 0.000 2.392 95 E HA 0.143 4.497 4.350 0.008 0.000 0.256 95 E C -0.118 176.435 176.600 -0.078 0.000 1.145 95 E CA -0.236 56.142 56.400 -0.038 0.000 0.929 95 E CB 0.399 30.084 29.700 -0.025 0.000 0.998 95 E HN 0.422 nan 8.360 nan 0.000 0.442 96 M N 1.578 121.145 119.600 -0.056 0.000 2.248 96 M HA 0.022 4.507 4.480 0.008 0.000 0.345 96 M C -0.901 175.308 176.300 -0.151 0.000 1.243 96 M CA 0.016 55.273 55.300 -0.071 0.000 1.090 96 M CB 0.412 33.039 32.600 0.044 0.000 1.683 96 M HN 0.075 nan 8.290 nan 0.000 0.450 97 V N 6.092 125.824 119.914 -0.303 0.000 2.398 97 V HA 0.445 4.570 4.120 0.008 0.000 0.286 97 V C -0.515 175.499 176.094 -0.134 0.000 1.026 97 V CA -0.712 61.432 62.300 -0.261 0.000 0.868 97 V CB 1.621 33.211 31.823 -0.388 0.000 0.982 97 V HN 0.668 nan 8.190 nan 0.000 0.443 98 V N 5.593 125.458 119.914 -0.082 0.000 2.407 98 V HA 0.402 4.527 4.120 0.008 0.000 0.291 98 V C -0.297 175.781 176.094 -0.027 0.000 1.018 98 V CA -0.569 61.731 62.300 0.000 0.000 0.842 98 V CB 1.952 33.792 31.823 0.028 0.000 0.996 98 V HN 0.602 nan 8.190 nan 0.000 0.426 99 V N 6.557 126.437 119.914 -0.058 0.000 2.294 99 V HA 0.398 4.523 4.120 0.008 0.000 0.272 99 V C 0.304 176.428 176.094 0.050 0.000 1.027 99 V CA -0.723 61.540 62.300 -0.062 0.000 0.823 99 V CB 0.865 32.547 31.823 -0.236 0.000 1.030 99 V HN 0.953 nan 8.190 nan 0.000 0.457 100 K N 2.369 122.832 120.400 0.105 0.000 2.211 100 K HA 0.797 5.122 4.320 0.008 0.000 0.237 100 K C 0.773 177.523 176.600 0.249 0.000 1.002 100 K CA -0.218 56.217 56.287 0.246 0.000 0.885 100 K CB 1.592 34.174 32.500 0.136 0.000 1.136 100 K HN 0.787 nan 8.250 nan 0.000 0.448 101 G N -0.036 109.011 108.800 0.413 0.000 2.198 101 G HA2 -0.224 3.741 3.960 0.008 0.000 0.260 101 G HA3 -0.224 3.741 3.960 0.008 0.000 0.260 101 G C -0.139 174.825 174.900 0.107 0.000 1.025 101 G CA 0.096 45.327 45.100 0.218 0.000 0.769 101 G HN 0.387 nan 8.290 nan 0.000 0.507 102 V N 2.769 122.728 119.914 0.075 0.000 2.381 102 V HA 0.241 4.366 4.120 0.008 0.000 0.257 102 V C 1.148 177.294 176.094 0.087 0.000 1.057 102 V CA -0.088 62.261 62.300 0.080 0.000 1.013 102 V CB 0.538 32.412 31.823 0.085 0.000 1.069 102 V HN 0.609 nan 8.190 nan 0.000 0.484 103 E N 6.154 126.398 120.200 0.074 0.000 2.415 103 E HA 0.194 4.549 4.350 0.008 0.000 0.262 103 E C -0.695 175.943 176.600 0.065 0.000 1.038 103 E CA -0.153 56.259 56.400 0.020 0.000 0.921 103 E CB 1.102 30.783 29.700 -0.032 0.000 0.950 103 E HN 0.519 nan 8.360 nan 0.000 0.438 104 F N 0.353 120.161 119.950 -0.237 0.000 2.643 104 F HA 0.685 5.216 4.527 0.007 0.000 0.314 104 F C -1.938 173.592 175.800 -0.450 0.000 1.096 104 F CA -1.366 56.513 58.000 -0.203 0.000 0.953 104 F CB 1.280 40.193 39.000 -0.146 0.000 1.345 104 F HN 0.288 nan 8.300 nan 0.000 0.468 105 Y N 0.775 120.973 120.300 -0.171 0.000 2.421 105 Y HA 0.647 5.201 4.550 0.008 0.000 0.339 105 Y C -0.019 175.755 175.900 -0.211 0.000 0.996 105 Y CA -0.706 57.214 58.100 -0.301 0.000 1.046 105 Y CB 2.204 40.535 38.460 -0.215 0.000 1.226 105 Y HN 0.970 nan 8.280 nan 0.000 0.445 106 S N 2.549 118.071 115.700 -0.295 0.000 2.720 106 S HA 0.762 5.236 4.470 0.008 0.000 0.287 106 S C -1.637 172.752 174.600 -0.352 0.000 1.168 106 S CA -0.722 57.234 58.200 -0.405 0.000 0.832 106 S CB 1.205 63.994 63.200 -0.685 0.000 1.166 106 S HN 0.512 nan 8.310 nan 0.000 0.493 107 M N 2.477 121.999 119.600 -0.129 0.000 2.253 107 M HA 0.331 4.815 4.480 0.008 0.000 0.314 107 M C -0.426 176.099 176.300 0.375 0.000 1.019 107 M CA -0.537 54.835 55.300 0.120 0.000 0.932 107 M CB 0.611 33.244 32.600 0.055 0.000 1.606 107 M HN 0.922 nan 8.290 nan 0.000 0.430 108 C N 2.500 122.103 119.300 0.506 0.000 2.632 108 C HA 0.248 4.713 4.460 0.008 0.000 0.415 108 C C 1.517 176.642 174.990 0.225 0.000 1.332 108 C CA -0.397 58.846 59.018 0.375 0.000 1.874 108 C CB -0.479 27.433 27.740 0.286 0.000 2.596 108 C HN 1.055 nan 8.230 nan 0.000 0.590 109 E N 1.333 121.578 120.200 0.075 0.000 2.347 109 E HA -0.202 4.153 4.350 0.008 0.000 0.196 109 E C 1.171 177.822 176.600 0.084 0.000 1.008 109 E CA 1.394 57.837 56.400 0.072 0.000 0.852 109 E CB -0.426 29.294 29.700 0.032 0.000 0.783 109 E HN 0.976 nan 8.360 nan 0.000 0.505 110 H N -0.677 118.448 119.070 0.091 0.000 2.403 110 H HA 0.051 4.611 4.556 0.008 0.000 0.298 110 H C 0.909 176.087 175.328 -0.249 0.000 1.059 110 H CA 1.383 57.379 56.048 -0.087 0.000 1.363 110 H CB 0.190 29.883 29.762 -0.114 0.000 1.410 110 H HN 0.335 nan 8.280 nan 0.000 0.528 111 H N -1.001 118.223 119.070 0.256 0.000 3.360 111 H HA 0.264 4.825 4.556 0.008 0.000 0.262 111 H C 0.122 175.579 175.328 0.216 0.000 1.149 111 H CA -0.070 56.105 56.048 0.213 0.000 1.181 111 H CB 1.003 30.883 29.762 0.197 0.000 1.564 111 H HN 0.005 nan 8.280 nan 0.000 0.565 112 L N 0.936 122.359 121.223 0.334 0.000 3.717 112 L HA -0.226 4.119 4.340 0.008 0.000 0.411 112 L C -1.044 176.038 176.870 0.353 0.000 1.233 112 L CA 0.387 55.441 54.840 0.358 0.000 0.917 112 L CB -1.738 40.508 42.059 0.312 0.000 1.902 112 L HN 0.258 nan 8.230 nan 0.000 0.894 113 L N -0.484 120.931 121.223 0.320 0.000 2.342 113 L HA 0.632 4.976 4.340 0.008 0.000 0.271 113 L C -2.058 174.966 176.870 0.257 0.000 1.008 113 L CA -1.929 53.067 54.840 0.260 0.000 0.818 113 L CB 1.928 44.124 42.059 0.229 0.000 1.296 113 L HN -0.247 nan 8.230 nan 0.000 0.427 114 P HA 0.119 nan 4.420 nan 0.000 0.269 114 P C -1.305 176.169 177.300 0.291 0.000 1.209 114 P CA 0.109 63.334 63.100 0.209 0.000 0.776 114 P CB 0.323 32.137 31.700 0.190 0.000 0.876 115 F N 1.933 121.898 119.950 0.026 0.000 2.569 115 F HA 0.815 5.346 4.527 0.006 0.000 0.312 115 F C -1.440 174.196 175.800 -0.273 0.000 1.109 115 F CA -1.365 56.452 58.000 -0.306 0.000 0.919 115 F CB 1.193 39.763 39.000 -0.716 0.000 1.211 115 F HN 0.274 nan 8.300 nan 0.000 0.446 116 F N 0.686 120.351 119.950 -0.475 0.000 2.685 116 F HA 1.048 5.578 4.527 0.004 0.000 0.315 116 F C -0.091 175.141 175.800 -0.948 0.000 1.126 116 F CA -0.847 56.471 58.000 -1.138 0.000 0.950 116 F CB 1.467 39.891 39.000 -0.961 0.000 1.360 116 F HN 1.021 nan 8.300 nan 0.000 0.469 117 G N 0.811 108.963 108.800 -1.081 0.000 2.600 117 G HA2 0.401 4.366 3.960 0.008 0.000 0.103 117 G HA3 0.401 4.366 3.960 0.008 0.000 0.103 117 G C -1.989 172.833 174.900 -0.129 0.000 1.090 117 G CA -0.975 43.912 45.100 -0.356 0.000 1.090 117 G HN 0.695 nan 8.290 nan 0.000 0.500 118 K N -0.631 119.871 120.400 0.171 0.000 2.435 118 K HA 0.704 5.028 4.320 0.008 0.000 0.251 118 K C -1.508 175.042 176.600 -0.085 0.000 0.954 118 K CA -0.761 55.572 56.287 0.076 0.000 0.820 118 K CB 3.187 35.651 32.500 -0.060 0.000 1.292 118 K HN 0.312 nan 8.250 nan 0.000 0.436 119 V N 2.681 122.482 119.914 -0.188 0.000 2.487 119 V HA 0.288 4.413 4.120 0.008 0.000 0.298 119 V C -0.869 175.055 176.094 -0.282 0.000 1.028 119 V CA -0.905 61.237 62.300 -0.264 0.000 0.860 119 V CB 1.382 33.116 31.823 -0.149 0.000 0.991 119 V HN 0.684 nan 8.190 nan 0.000 0.427 120 H N 5.218 124.337 119.070 0.081 0.000 2.511 120 H HA 0.595 5.155 4.556 0.007 0.000 0.328 120 H C -0.647 174.802 175.328 0.202 0.000 1.044 120 H CA -0.512 55.605 56.048 0.115 0.000 1.212 120 H CB 1.874 31.681 29.762 0.076 0.000 1.428 120 H HN 0.475 nan 8.280 nan 0.000 0.483 121 I N 1.953 122.652 120.570 0.214 0.000 2.404 121 I HA 0.458 4.633 4.170 0.008 0.000 0.293 121 I C 0.589 176.715 176.117 0.016 0.000 0.992 121 I CA -0.560 60.762 61.300 0.037 0.000 1.149 121 I CB 2.197 40.063 38.000 -0.223 0.000 1.315 121 I HN 0.579 nan 8.210 nan 0.000 0.446 122 G N 5.314 113.942 108.800 -0.286 0.000 2.591 122 G HA2 0.709 4.674 3.960 0.008 0.000 0.306 122 G HA3 0.709 4.674 3.960 0.008 0.000 0.306 122 G C -1.762 172.824 174.900 -0.523 0.000 1.334 122 G CA -0.460 44.409 45.100 -0.386 0.000 0.981 122 G HN 0.634 nan 8.290 nan 0.000 0.491 123 Y N -0.207 119.909 120.300 -0.307 0.000 2.592 123 Y HA 0.733 5.287 4.550 0.007 0.000 0.334 123 Y C -1.649 174.306 175.900 0.092 0.000 1.136 123 Y CA -1.640 56.299 58.100 -0.268 0.000 1.042 123 Y CB 1.347 39.672 38.460 -0.225 0.000 1.325 123 Y HN 0.464 nan 8.280 nan 0.000 0.457 124 I N 4.368 125.040 120.570 0.170 0.000 2.355 124 I HA 0.429 4.604 4.170 0.008 0.000 0.288 124 I C -2.492 173.692 176.117 0.112 0.000 0.999 124 I CA -2.345 58.992 61.300 0.061 0.000 1.163 124 I CB 2.000 40.102 38.000 0.169 0.000 1.316 124 I HN 0.415 nan 8.210 nan 0.000 0.454 125 P HA 0.104 nan 4.420 nan 0.000 0.272 125 P C -0.891 176.476 177.300 0.112 0.000 1.230 125 P CA -0.144 63.052 63.100 0.159 0.000 0.788 125 P CB 0.648 32.413 31.700 0.109 0.000 0.949 126 D N 0.294 120.764 120.400 0.116 0.000 2.552 126 D HA 0.329 4.974 4.640 0.008 0.000 0.285 126 D C 0.997 177.339 176.300 0.070 0.000 1.206 126 D CA 0.004 54.050 54.000 0.077 0.000 0.826 126 D CB -0.806 40.033 40.800 0.066 0.000 1.179 126 D HN 0.549 nan 8.370 nan 0.000 0.508 127 G N 2.306 111.148 108.800 0.070 0.000 2.253 127 G HA2 -0.262 3.703 3.960 0.008 0.000 0.251 127 G HA3 -0.262 3.703 3.960 0.008 0.000 0.251 127 G C 0.277 175.225 174.900 0.079 0.000 0.998 127 G CA 0.329 45.467 45.100 0.063 0.000 0.621 127 G HN 0.468 nan 8.290 nan 0.000 0.524 128 K N 0.355 120.817 120.400 0.104 0.000 2.468 128 K HA 0.690 5.014 4.320 0.008 0.000 0.252 128 K C -0.101 176.621 176.600 0.203 0.000 0.932 128 K CA -0.734 55.622 56.287 0.115 0.000 0.794 128 K CB 2.317 34.850 32.500 0.055 0.000 1.241 128 K HN 0.496 nan 8.250 nan 0.000 0.428 129 I N -0.347 120.361 120.570 0.230 0.000 2.740 129 I HA 0.553 4.727 4.170 0.008 0.000 0.303 129 I C -1.140 175.134 176.117 0.262 0.000 1.044 129 I CA -1.385 60.127 61.300 0.353 0.000 1.064 129 I CB 1.450 39.658 38.000 0.348 0.000 1.249 129 I HN 0.360 nan 8.210 nan 0.000 0.433 130 L N 3.190 124.553 121.223 0.234 0.000 2.334 130 L HA 0.742 5.087 4.340 0.008 0.000 0.275 130 L C 0.564 177.545 176.870 0.185 0.000 1.036 130 L CA 0.122 54.973 54.840 0.018 0.000 0.807 130 L CB 1.652 43.417 42.059 -0.489 0.000 1.231 130 L HN 0.842 nan 8.230 nan 0.000 0.438 131 G N 4.207 113.108 108.800 0.168 0.000 2.313 131 G HA2 0.218 4.183 3.960 0.008 0.000 0.250 131 G HA3 0.218 4.183 3.960 0.008 0.000 0.250 131 G C 0.934 175.937 174.900 0.172 0.000 1.281 131 G CA -0.319 44.924 45.100 0.239 0.000 0.917 131 G HN 0.853 nan 8.290 nan 0.000 0.501 132 L N 2.636 124.016 121.223 0.261 0.000 2.051 132 L HA -0.255 4.090 4.340 0.008 0.000 0.214 132 L C 3.162 180.202 176.870 0.283 0.000 1.076 132 L CA 1.957 57.012 54.840 0.358 0.000 0.758 132 L CB -0.595 41.604 42.059 0.233 0.000 0.890 132 L HN 0.719 nan 8.230 nan 0.000 0.433 133 S N -0.800 114.995 115.700 0.159 0.000 2.442 133 S HA -0.127 4.347 4.470 0.008 0.000 0.236 133 S C 1.882 176.526 174.600 0.073 0.000 1.007 133 S CA 0.634 58.902 58.200 0.112 0.000 0.965 133 S CB -0.198 63.049 63.200 0.078 0.000 0.773 133 S HN 0.317 nan 8.310 nan 0.000 0.504 134 K N 0.705 121.108 120.400 0.005 0.000 2.217 134 K HA 0.151 4.476 4.320 0.008 0.000 0.202 134 K C 1.429 177.944 176.600 -0.140 0.000 1.051 134 K CA 0.587 56.809 56.287 -0.109 0.000 0.952 134 K CB -0.727 31.647 32.500 -0.211 0.000 0.736 134 K HN 0.484 nan 8.250 nan 0.000 0.453 135 F N 1.423 121.378 119.950 0.009 0.000 2.134 135 F HA -0.145 4.388 4.527 0.009 0.000 0.299 135 F C 2.432 178.241 175.800 0.014 0.000 1.097 135 F CA 1.247 59.247 58.000 -0.001 0.000 1.264 135 F CB -0.708 38.299 39.000 0.012 0.000 1.001 135 F HN 0.005 nan 8.300 nan 0.000 0.479 136 A N 0.066 123.010 122.820 0.206 0.000 1.930 136 A HA -0.143 4.182 4.320 0.008 0.000 0.217 136 A C 2.318 179.949 177.584 0.079 0.000 1.175 136 A CA 1.221 53.338 52.037 0.133 0.000 0.627 136 A CB -0.533 18.538 19.000 0.118 0.000 0.815 136 A HN 0.288 nan 8.150 nan 0.000 0.443 137 R N -0.575 119.952 120.500 0.044 0.000 2.092 137 R HA 0.005 4.350 4.340 0.008 0.000 0.231 137 R C 1.899 178.191 176.300 -0.013 0.000 1.119 137 R CA 1.413 57.512 56.100 -0.001 0.000 0.970 137 R CB -0.448 29.837 30.300 -0.025 0.000 0.864 137 R HN 0.554 nan 8.270 nan 0.000 0.440 138 I N 0.249 120.828 120.570 0.015 0.000 2.286 138 I HA -0.221 3.954 4.170 0.008 0.000 0.245 138 I C 2.290 178.494 176.117 0.146 0.000 1.104 138 I CA 0.919 62.261 61.300 0.071 0.000 1.397 138 I CB -0.176 37.863 38.000 0.065 0.000 1.072 138 I HN -0.063 nan 8.210 nan 0.000 0.417 139 V N 0.932 120.913 119.914 0.112 0.000 2.287 139 V HA -0.321 3.803 4.120 0.008 0.000 0.248 139 V C 2.029 178.158 176.094 0.057 0.000 1.053 139 V CA 2.084 64.438 62.300 0.090 0.000 1.027 139 V CB -0.642 31.224 31.823 0.071 0.000 0.646 139 V HN 0.408 nan 8.190 nan 0.000 0.447 140 D N -0.820 119.593 120.400 0.022 0.000 2.178 140 D HA -0.186 4.458 4.640 0.008 0.000 0.201 140 D C 2.013 178.224 176.300 -0.148 0.000 0.980 140 D CA 1.258 55.233 54.000 -0.041 0.000 0.842 140 D CB -0.267 40.506 40.800 -0.045 0.000 0.948 140 D HN 0.399 nan 8.370 nan 0.000 0.472 141 M N -0.762 118.725 119.600 -0.189 0.000 2.117 141 M HA -0.185 4.300 4.480 0.008 0.000 0.262 141 M C 1.257 177.198 176.300 -0.597 0.000 1.065 141 M CA 1.517 56.567 55.300 -0.416 0.000 1.114 141 M CB -0.012 32.280 32.600 -0.514 0.000 1.361 141 M HN -0.084 nan 8.290 nan 0.000 0.408 142 F N -0.617 119.247 119.950 -0.143 0.000 2.619 142 F HA 0.230 4.762 4.527 0.007 0.000 0.293 142 F C 2.378 178.076 175.800 -0.170 0.000 1.119 142 F CA 0.656 58.563 58.000 -0.155 0.000 1.445 142 F CB -0.643 38.287 39.000 -0.117 0.000 1.119 142 F HN 0.170 nan 8.300 nan 0.000 0.573 143 A N 0.352 123.154 122.820 -0.030 0.000 1.897 143 A HA -0.039 4.286 4.320 0.008 0.000 0.215 143 A C 1.582 179.087 177.584 -0.131 0.000 1.181 143 A CA 0.503 52.511 52.037 -0.047 0.000 0.620 143 A CB -0.463 18.567 19.000 0.051 0.000 0.821 143 A HN 0.202 nan 8.150 nan 0.000 0.443 144 R N 0.639 121.013 120.500 -0.209 0.000 4.576 144 R HA 0.315 4.659 4.340 0.008 0.000 0.185 144 R C -0.459 175.608 176.300 -0.387 0.000 1.837 144 R CA 0.204 56.130 56.100 -0.289 0.000 1.520 144 R CB -0.196 29.882 30.300 -0.371 0.000 1.403 144 R HN 0.435 nan 8.270 nan 0.000 0.831 145 R N -0.070 120.219 120.500 -0.352 0.000 2.762 145 R HA 0.380 4.725 4.340 0.008 0.000 0.271 145 R C -0.983 175.257 176.300 -0.101 0.000 1.038 145 R CA -1.061 54.719 56.100 -0.534 0.000 0.906 145 R CB 1.101 30.949 30.300 -0.753 0.000 1.259 145 R HN 0.081 nan 8.270 nan 0.000 0.457 146 L N 2.458 123.761 121.223 0.133 0.000 2.290 146 L HA 0.356 4.701 4.340 0.008 0.000 0.284 146 L C -0.056 176.930 176.870 0.193 0.000 1.078 146 L CA -0.198 54.784 54.840 0.237 0.000 0.815 146 L CB 0.844 43.097 42.059 0.323 0.000 1.162 146 L HN 0.376 nan 8.230 nan 0.000 0.435 147 Q N 2.439 122.374 119.800 0.225 0.000 2.683 147 Q HA 0.684 5.028 4.340 0.008 0.000 0.302 147 Q C -1.092 175.021 176.000 0.188 0.000 1.042 147 Q CA -0.648 55.298 55.803 0.238 0.000 0.773 147 Q CB 3.184 32.120 28.738 0.329 0.000 1.508 147 Q HN 0.438 nan 8.270 nan 0.000 0.459 148 V N -1.740 118.240 119.914 0.110 0.000 2.760 148 V HA 0.343 4.468 4.120 0.008 0.000 0.309 148 V C 0.763 176.874 176.094 0.027 0.000 1.077 148 V CA -0.686 61.584 62.300 -0.050 0.000 0.910 148 V CB 1.799 33.584 31.823 -0.064 0.000 1.008 148 V HN 0.859 nan 8.190 nan 0.000 0.424 149 Q N 1.200 120.947 119.800 -0.087 0.000 2.181 149 Q HA -0.219 4.125 4.340 0.008 0.000 0.205 149 Q C 1.603 177.625 176.000 0.037 0.000 0.980 149 Q CA 2.623 58.458 55.803 0.053 0.000 0.862 149 Q CB 0.228 29.002 28.738 0.059 0.000 0.905 149 Q HN 0.991 nan 8.270 nan 0.000 0.429 150 E N -0.025 120.180 120.200 0.008 0.000 2.077 150 E HA -0.198 4.157 4.350 0.008 0.000 0.193 150 E C 1.844 178.445 176.600 0.000 0.000 0.989 150 E CA 1.251 57.654 56.400 0.005 0.000 0.800 150 E CB -0.171 29.532 29.700 0.005 0.000 0.746 150 E HN 0.245 nan 8.360 nan 0.000 0.452 151 R N 0.352 120.859 120.500 0.012 0.000 2.075 151 R HA -0.107 4.237 4.340 0.008 0.000 0.232 151 R C 2.209 178.494 176.300 -0.025 0.000 1.126 151 R CA 0.869 56.971 56.100 0.003 0.000 0.963 151 R CB -0.320 30.000 30.300 0.034 0.000 0.858 151 R HN 0.203 nan 8.270 nan 0.000 0.435 152 L N 0.999 122.225 121.223 0.005 0.000 2.043 152 L HA -0.157 4.188 4.340 0.008 0.000 0.212 152 L C 2.240 179.035 176.870 -0.125 0.000 1.075 152 L CA 2.279 57.096 54.840 -0.039 0.000 0.752 152 L CB -0.758 41.288 42.059 -0.021 0.000 0.891 152 L HN 0.285 nan 8.230 nan 0.000 0.432 153 A N -0.976 121.784 122.820 -0.101 0.000 1.898 153 A HA -0.128 4.197 4.320 0.008 0.000 0.216 153 A C 2.332 179.842 177.584 -0.123 0.000 1.181 153 A CA 2.209 54.183 52.037 -0.105 0.000 0.620 153 A CB -1.280 17.689 19.000 -0.052 0.000 0.819 153 A HN 0.519 nan 8.150 nan 0.000 0.442 154 V N -2.035 117.812 119.914 -0.112 0.000 2.358 154 V HA -0.286 3.839 4.120 0.008 0.000 0.246 154 V C 2.080 178.043 176.094 -0.219 0.000 1.047 154 V CA 2.280 64.504 62.300 -0.126 0.000 1.035 154 V CB -1.239 30.534 31.823 -0.084 0.000 0.658 154 V HN 0.608 nan 8.190 nan 0.000 0.452 155 Q N 0.047 119.661 119.800 -0.309 0.000 2.119 155 Q HA -0.034 4.311 4.340 0.008 0.000 0.201 155 Q C 2.345 177.857 176.000 -0.812 0.000 0.972 155 Q CA 2.185 57.621 55.803 -0.612 0.000 0.847 155 Q CB -0.271 28.014 28.738 -0.756 0.000 0.903 155 Q HN 0.694 nan 8.270 nan 0.000 0.433 156 I N 0.531 120.777 120.570 -0.539 0.000 2.202 156 I HA -0.258 3.917 4.170 0.008 0.000 0.242 156 I C 2.450 178.425 176.117 -0.237 0.000 1.091 156 I CA 0.909 62.002 61.300 -0.344 0.000 1.368 156 I CB -0.429 37.474 38.000 -0.161 0.000 1.058 156 I HN 0.148 nan 8.210 nan 0.000 0.410 157 A N 0.553 123.251 122.820 -0.205 0.000 1.883 157 A HA -0.242 4.083 4.320 0.008 0.000 0.217 157 A C 2.200 179.682 177.584 -0.171 0.000 1.186 157 A CA 1.806 53.742 52.037 -0.168 0.000 0.624 157 A CB -0.632 18.281 19.000 -0.145 0.000 0.822 157 A HN 0.449 nan 8.150 nan 0.000 0.444 158 E N -0.411 119.671 120.200 -0.196 0.000 2.106 158 E HA -0.084 4.270 4.350 0.008 0.000 0.192 158 E C 2.294 178.803 176.600 -0.153 0.000 0.984 158 E CA 0.829 57.131 56.400 -0.164 0.000 0.806 158 E CB -0.263 29.338 29.700 -0.164 0.000 0.750 158 E HN 0.633 nan 8.360 nan 0.000 0.458 159 A N 1.147 123.846 122.820 -0.201 0.000 1.898 159 A HA -0.157 4.168 4.320 0.008 0.000 0.216 159 A C 2.146 179.673 177.584 -0.096 0.000 1.181 159 A CA 1.009 52.983 52.037 -0.105 0.000 0.620 159 A CB -0.505 18.473 19.000 -0.037 0.000 0.819 159 A HN 0.133 nan 8.150 nan 0.000 0.442 160 I N -0.719 119.781 120.570 -0.118 0.000 2.315 160 I HA -0.255 3.920 4.170 0.008 0.000 0.248 160 I C 2.704 178.735 176.117 -0.143 0.000 1.117 160 I CA 1.639 62.856 61.300 -0.138 0.000 1.404 160 I CB -0.214 37.730 38.000 -0.093 0.000 1.071 160 I HN 0.412 nan 8.210 nan 0.000 0.419 161 Q N 1.363 121.090 119.800 -0.120 0.000 2.084 161 Q HA -0.261 4.084 4.340 0.008 0.000 0.202 161 Q C 2.006 177.961 176.000 -0.075 0.000 0.978 161 Q CA 1.893 57.640 55.803 -0.093 0.000 0.844 161 Q CB -0.200 28.488 28.738 -0.084 0.000 0.898 161 Q HN 0.512 nan 8.270 nan 0.000 0.426 162 E N -1.130 119.026 120.200 -0.073 0.000 2.072 162 E HA -0.130 4.225 4.350 0.008 0.000 0.191 162 E C 1.789 178.350 176.600 -0.065 0.000 0.985 162 E CA 1.333 57.700 56.400 -0.056 0.000 0.801 162 E CB 0.100 29.774 29.700 -0.043 0.000 0.750 162 E HN 0.294 nan 8.360 nan 0.000 0.452 163 V N 1.003 120.864 119.914 -0.089 0.000 2.358 163 V HA -0.215 3.910 4.120 0.008 0.000 0.246 163 V C 2.235 178.264 176.094 -0.108 0.000 1.047 163 V CA 1.425 63.660 62.300 -0.109 0.000 1.035 163 V CB -0.221 31.508 31.823 -0.155 0.000 0.658 163 V HN 0.331 nan 8.190 nan 0.000 0.452 164 L N -1.492 119.663 121.223 -0.114 0.000 2.515 164 L HA 0.244 4.589 4.340 0.008 0.000 0.223 164 L C 0.647 177.499 176.870 -0.029 0.000 1.079 164 L CA 0.075 54.867 54.840 -0.080 0.000 0.857 164 L CB 0.027 42.014 42.059 -0.120 0.000 1.050 164 L HN 0.175 nan 8.230 nan 0.000 0.476 165 E N 0.176 120.355 120.200 -0.034 0.000 2.230 165 E HA -0.164 4.190 4.350 0.008 0.000 0.206 165 E C -2.177 174.438 176.600 0.024 0.000 1.309 165 E CA 0.169 56.563 56.400 -0.009 0.000 0.697 165 E CB -1.392 28.304 29.700 -0.007 0.000 1.146 165 E HN 0.300 nan 8.360 nan 0.000 0.363 166 P HA 0.103 nan 4.420 nan 0.000 0.277 166 P C 1.025 178.379 177.300 0.090 0.000 1.271 166 P CA -0.304 62.862 63.100 0.109 0.000 0.795 166 P CB 0.575 32.381 31.700 0.176 0.000 1.101 167 Q N -0.695 119.176 119.800 0.118 0.000 2.224 167 Q HA 0.111 4.456 4.340 0.008 0.000 0.203 167 Q C 0.760 176.838 176.000 0.131 0.000 0.970 167 Q CA 1.173 57.039 55.803 0.106 0.000 0.865 167 Q CB -0.187 28.614 28.738 0.105 0.000 0.922 167 Q HN 0.665 nan 8.270 nan 0.000 0.445 168 G N -0.901 107.997 108.800 0.163 0.000 2.579 168 G HA2 0.454 4.419 3.960 0.008 0.000 0.292 168 G HA3 0.454 4.419 3.960 0.008 0.000 0.292 168 G C -1.731 173.070 174.900 -0.165 0.000 1.484 168 G CA -0.650 44.546 45.100 0.160 0.000 0.813 168 G HN -0.048 nan 8.290 nan 0.000 0.515 169 V N -0.542 119.087 119.914 -0.475 0.000 2.841 169 V HA 0.944 5.069 4.120 0.008 0.000 0.310 169 V C 0.373 175.847 176.094 -1.033 0.000 1.090 169 V CA -0.248 61.565 62.300 -0.813 0.000 0.930 169 V CB 2.017 33.618 31.823 -0.370 0.000 1.014 169 V HN 1.488 nan 8.190 nan 0.000 0.425 170 G N 1.511 109.546 108.800 -1.276 0.000 2.643 170 G HA2 0.675 4.640 3.960 0.008 0.000 0.305 170 G HA3 0.675 4.640 3.960 0.008 0.000 0.305 170 G C -1.635 173.045 174.900 -0.367 0.000 1.387 170 G CA -0.589 44.058 45.100 -0.754 0.000 0.982 170 G HN 0.613 nan 8.290 nan 0.000 0.501 171 V N 2.123 122.034 119.914 -0.005 0.000 2.577 171 V HA 0.566 4.691 4.120 0.008 0.000 0.303 171 V C -0.520 175.691 176.094 0.196 0.000 1.042 171 V CA -0.712 61.647 62.300 0.099 0.000 0.872 171 V CB 1.903 33.710 31.823 -0.027 0.000 0.998 171 V HN 0.600 nan 8.190 nan 0.000 0.423 172 V N 5.424 125.486 119.914 0.246 0.000 2.487 172 V HA 0.559 4.684 4.120 0.008 0.000 0.298 172 V C -0.403 175.729 176.094 0.064 0.000 1.028 172 V CA -0.579 61.831 62.300 0.182 0.000 0.860 172 V CB 2.085 34.046 31.823 0.231 0.000 0.991 172 V HN 0.609 nan 8.190 nan 0.000 0.427 173 V N 4.197 124.123 119.914 0.019 0.000 2.459 173 V HA 0.562 4.687 4.120 0.008 0.000 0.295 173 V C -0.272 175.863 176.094 0.069 0.000 1.029 173 V CA -0.559 61.714 62.300 -0.045 0.000 0.874 173 V CB 1.834 33.576 31.823 -0.134 0.000 0.985 173 V HN 0.974 nan 8.190 nan 0.000 0.438 174 E N 2.806 123.080 120.200 0.123 0.000 2.255 174 E HA 0.681 5.035 4.350 0.008 0.000 0.256 174 E C -0.362 176.378 176.600 0.233 0.000 0.887 174 E CA -0.315 56.184 56.400 0.166 0.000 0.782 174 E CB 1.657 31.447 29.700 0.149 0.000 1.214 174 E HN 0.884 nan 8.360 nan 0.000 0.417 175 G N 1.621 110.569 108.800 0.246 0.000 2.672 175 G HA2 0.557 4.521 3.960 0.008 0.000 0.292 175 G HA3 0.557 4.521 3.960 0.008 0.000 0.292 175 G C -0.878 174.058 174.900 0.060 0.000 1.375 175 G CA -0.495 44.694 45.100 0.149 0.000 0.890 175 G HN 0.544 nan 8.290 nan 0.000 0.476 176 V N -1.569 118.190 119.914 -0.258 0.000 2.547 176 V HA 0.679 4.804 4.120 0.008 0.000 0.299 176 V C -0.669 175.251 176.094 -0.291 0.000 1.040 176 V CA -0.932 61.235 62.300 -0.222 0.000 0.913 176 V CB 1.338 32.927 31.823 -0.390 0.000 0.992 176 V HN 0.773 nan 8.190 nan 0.000 0.449 177 H N 5.018 123.992 119.070 -0.160 0.000 2.551 177 H HA 0.424 4.984 4.556 0.007 0.000 0.321 177 H C 0.519 175.835 175.328 -0.019 0.000 1.028 177 H CA -0.565 55.453 56.048 -0.050 0.000 1.215 177 H CB 2.312 32.040 29.762 -0.058 0.000 1.414 177 H HN 0.640 nan 8.280 nan 0.000 0.480 178 L N 1.998 123.291 121.223 0.117 0.000 2.191 178 L HA -0.179 4.166 4.340 0.008 0.000 0.212 178 L C 2.496 179.417 176.870 0.086 0.000 1.103 178 L CA 0.954 55.867 54.840 0.122 0.000 0.769 178 L CB -0.259 41.907 42.059 0.178 0.000 0.908 178 L HN 0.705 nan 8.230 nan 0.000 0.438 179 C N -2.034 117.319 119.300 0.088 0.000 2.466 179 C HA -0.081 4.383 4.460 0.008 0.000 0.283 179 C C 2.257 177.196 174.990 -0.085 0.000 1.472 179 C CA -0.018 58.974 59.018 -0.043 0.000 1.765 179 C CB -0.910 26.788 27.740 -0.069 0.000 1.724 179 C HN 0.619 nan 8.230 nan 0.000 0.560 180 M N -0.840 118.760 119.600 0.001 0.000 2.449 180 M HA 0.324 4.808 4.480 0.008 0.000 0.262 180 M C 1.850 178.147 176.300 -0.005 0.000 1.152 180 M CA 0.630 55.922 55.300 -0.014 0.000 1.104 180 M CB 0.084 32.681 32.600 -0.005 0.000 1.416 180 M HN 0.303 nan 8.290 nan 0.000 0.519 181 M N -0.099 119.510 119.600 0.014 0.000 2.556 181 M HA 0.145 4.629 4.480 0.008 0.000 0.264 181 M C 1.793 178.102 176.300 0.016 0.000 1.163 181 M CA 0.832 56.139 55.300 0.011 0.000 1.186 181 M CB 0.130 32.743 32.600 0.022 0.000 1.321 181 M HN 0.332 nan 8.290 nan 0.000 0.485 182 M N -0.642 118.976 119.600 0.030 0.000 2.419 182 M HA 0.362 4.847 4.480 0.008 0.000 0.252 182 M C 0.315 176.631 176.300 0.026 0.000 1.143 182 M CA 0.152 55.473 55.300 0.035 0.000 0.985 182 M CB 0.633 33.267 32.600 0.057 0.000 1.489 182 M HN 0.035 nan 8.290 nan 0.000 0.484 183 R N -0.381 120.122 120.500 0.005 0.000 2.741 183 R HA 0.533 4.878 4.340 0.008 0.000 0.274 183 R C 0.220 176.505 176.300 -0.024 0.000 1.029 183 R CA 0.246 56.343 56.100 -0.005 0.000 0.880 183 R CB 0.795 31.087 30.300 -0.014 0.000 1.264 183 R HN 0.346 nan 8.270 nan 0.000 0.465 184 G N 0.706 109.496 108.800 -0.017 0.000 2.634 184 G HA2 -0.412 3.553 3.960 0.008 0.000 0.318 184 G HA3 -0.412 3.553 3.960 0.008 0.000 0.318 184 G C 0.985 175.881 174.900 -0.007 0.000 1.207 184 G CA 1.663 46.755 45.100 -0.014 0.000 0.987 184 G HN 1.100 nan 8.290 nan 0.000 0.547 185 V N -1.788 118.119 119.914 -0.011 0.000 2.490 185 V HA 0.089 4.214 4.120 0.008 0.000 0.250 185 V C 1.354 177.445 176.094 -0.006 0.000 1.061 185 V CA 2.762 65.059 62.300 -0.006 0.000 1.064 185 V CB -1.128 30.690 31.823 -0.008 0.000 0.670 185 V HN 1.206 nan 8.190 nan 0.000 0.461 186 E N -0.789 119.405 120.200 -0.010 0.000 2.637 186 E HA -0.178 4.177 4.350 0.008 0.000 0.265 186 E C -0.228 176.363 176.600 -0.016 0.000 1.073 186 E CA 0.448 56.842 56.400 -0.009 0.000 0.778 186 E CB -0.988 28.710 29.700 -0.004 0.000 1.362 186 E HN 0.664 nan 8.360 nan 0.000 0.413 187 K N 0.576 120.966 120.400 -0.016 0.000 2.295 187 K HA 0.115 4.440 4.320 0.008 0.000 0.270 187 K C 1.233 177.802 176.600 -0.051 0.000 1.011 187 K CA 0.120 56.394 56.287 -0.021 0.000 0.953 187 K CB 0.760 33.257 32.500 -0.005 0.000 0.956 187 K HN 0.144 nan 8.250 nan 0.000 0.477 188 Q N 0.524 120.256 119.800 -0.114 0.000 2.391 188 Q HA 0.050 4.394 4.340 0.008 0.000 0.243 188 Q C 1.042 176.884 176.000 -0.263 0.000 0.874 188 Q CA 0.666 56.339 55.803 -0.217 0.000 0.950 188 Q CB 0.476 29.008 28.738 -0.345 0.000 1.103 188 Q HN 0.527 nan 8.270 nan 0.000 0.544 189 H N -0.202 118.875 119.070 0.010 0.000 2.551 189 H HA 0.260 4.820 4.556 0.006 0.000 0.271 189 H C 0.266 175.597 175.328 0.005 0.000 0.984 189 H CA -0.019 56.035 56.048 0.009 0.000 1.164 189 H CB 0.839 30.606 29.762 0.008 0.000 1.437 189 H HN -0.036 nan 8.280 nan 0.000 0.550 190 S N 1.479 117.227 115.700 0.080 0.000 2.584 190 S HA 0.439 4.914 4.470 0.008 0.000 0.273 190 S C 0.266 174.884 174.600 0.030 0.000 1.311 190 S CA -0.716 57.511 58.200 0.046 0.000 1.034 190 S CB 0.729 63.938 63.200 0.016 0.000 0.939 190 S HN 0.576 nan 8.310 nan 0.000 0.513 191 R N 1.469 121.987 120.500 0.029 0.000 2.626 191 R HA 0.549 4.894 4.340 0.008 0.000 0.274 191 R C -1.583 174.738 176.300 0.035 0.000 1.031 191 R CA -0.884 55.241 56.100 0.040 0.000 0.898 191 R CB 0.928 31.252 30.300 0.041 0.000 1.222 191 R HN 0.445 nan 8.270 nan 0.000 0.455 192 T N 1.671 116.262 114.554 0.062 0.000 2.824 192 T HA 0.420 4.775 4.350 0.008 0.000 0.280 192 T C -0.574 174.175 174.700 0.080 0.000 0.995 192 T CA -0.608 61.513 62.100 0.034 0.000 1.009 192 T CB 1.779 70.613 68.868 -0.056 0.000 0.955 192 T HN 0.327 nan 8.240 nan 0.000 0.452 193 V N 4.008 123.953 119.914 0.052 0.000 2.417 193 V HA 0.688 4.813 4.120 0.008 0.000 0.291 193 V C 0.353 176.477 176.094 0.050 0.000 1.024 193 V CA -0.704 61.634 62.300 0.065 0.000 0.861 193 V CB 1.584 33.441 31.823 0.056 0.000 0.985 193 V HN 1.143 nan 8.190 nan 0.000 0.436 194 T N 1.166 115.754 114.554 0.056 0.000 2.906 194 T HA 0.910 5.265 4.350 0.008 0.000 0.295 194 T C -0.402 174.326 174.700 0.048 0.000 1.075 194 T CA -0.495 61.629 62.100 0.040 0.000 1.005 194 T CB 2.133 71.018 68.868 0.028 0.000 1.136 194 T HN 0.919 nan 8.240 nan 0.000 0.498 195 S N -0.279 115.449 115.700 0.046 0.000 2.643 195 S HA 0.880 5.354 4.470 0.008 0.000 0.270 195 S C -1.441 173.186 174.600 0.045 0.000 1.166 195 S CA -0.748 57.492 58.200 0.067 0.000 0.815 195 S CB 1.268 64.538 63.200 0.117 0.000 1.139 195 S HN 1.906 nan 8.310 nan 0.000 0.472 196 A N 1.365 124.214 122.820 0.048 0.000 2.459 196 A HA 0.748 5.072 4.320 0.008 0.000 0.296 196 A C -1.194 176.405 177.584 0.024 0.000 1.039 196 A CA -0.667 51.379 52.037 0.014 0.000 0.698 196 A CB 1.406 20.384 19.000 -0.036 0.000 1.261 196 A HN 0.720 nan 8.150 nan 0.000 0.405 197 M N 3.299 122.922 119.600 0.038 0.000 2.197 197 M HA 0.521 5.005 4.480 0.008 0.000 0.301 197 M C -1.544 174.777 176.300 0.035 0.000 0.987 197 M CA -0.526 54.812 55.300 0.064 0.000 0.921 197 M CB 1.040 33.730 32.600 0.151 0.000 1.569 197 M HN 0.501 nan 8.290 nan 0.000 0.431 198 L N 1.209 122.430 121.223 -0.004 0.000 2.341 198 L HA 0.919 5.263 4.340 0.008 0.000 0.267 198 L C 1.020 177.920 176.870 0.049 0.000 1.009 198 L CA 0.468 55.308 54.840 -0.001 0.000 0.819 198 L CB 1.377 43.405 42.059 -0.053 0.000 1.323 198 L HN 0.960 nan 8.230 nan 0.000 0.425 199 G N 1.267 110.099 108.800 0.053 0.000 2.583 199 G HA2 -0.274 3.691 3.960 0.008 0.000 0.292 199 G HA3 -0.274 3.691 3.960 0.008 0.000 0.292 199 G C 1.018 175.992 174.900 0.123 0.000 1.203 199 G CA 1.181 46.329 45.100 0.081 0.000 0.987 199 G HN 1.252 nan 8.290 nan 0.000 0.554 200 V N -2.093 117.919 119.914 0.164 0.000 2.759 200 V HA 0.168 4.292 4.120 0.008 0.000 0.256 200 V C 2.440 178.614 176.094 0.134 0.000 1.080 200 V CA 2.712 65.090 62.300 0.129 0.000 1.101 200 V CB -0.845 31.033 31.823 0.091 0.000 0.698 200 V HN 0.602 nan 8.190 nan 0.000 0.477 201 F N 0.568 120.511 119.950 -0.012 0.000 2.325 201 F HA 0.073 4.603 4.527 0.006 0.000 0.299 201 F C 2.751 178.561 175.800 0.016 0.000 1.090 201 F CA 1.721 59.715 58.000 -0.009 0.000 1.392 201 F CB -0.067 38.895 39.000 -0.063 0.000 1.053 201 F HN 0.088 nan 8.300 nan 0.000 0.521 202 R N 0.375 120.985 120.500 0.182 0.000 2.090 202 R HA -0.046 4.298 4.340 0.008 0.000 0.219 202 R C 1.644 177.984 176.300 0.066 0.000 1.100 202 R CA 1.039 57.203 56.100 0.108 0.000 0.991 202 R CB 0.045 30.393 30.300 0.081 0.000 0.893 202 R HN 0.087 nan 8.270 nan 0.000 0.443 203 E N 0.232 120.466 120.200 0.057 0.000 2.385 203 E HA -0.028 4.327 4.350 0.008 0.000 0.194 203 E C -0.213 176.395 176.600 0.014 0.000 1.013 203 E CA 0.306 56.725 56.400 0.032 0.000 0.866 203 E CB -0.031 29.687 29.700 0.031 0.000 0.832 203 E HN 0.308 nan 8.360 nan 0.000 0.500 204 N N 1.373 120.073 118.700 0.000 0.000 2.501 204 N HA -0.001 4.743 4.740 0.008 0.000 0.245 204 N C 0.847 176.332 175.510 -0.042 0.000 0.974 204 N CA -0.136 52.896 53.050 -0.029 0.000 0.941 204 N CB 0.935 39.391 38.487 -0.053 0.000 1.122 204 N HN -0.252 nan 8.380 nan 0.000 0.507 205 Q N 2.931 122.716 119.800 -0.025 0.000 2.061 205 Q HA -0.185 4.160 4.340 0.008 0.000 0.204 205 Q C 1.138 177.114 176.000 -0.039 0.000 0.984 205 Q CA 1.986 57.776 55.803 -0.021 0.000 0.846 205 Q CB 0.129 28.859 28.738 -0.013 0.000 0.902 205 Q HN 0.466 nan 8.270 nan 0.000 0.421 206 K N -0.799 119.571 120.400 -0.049 0.000 2.097 206 K HA -0.045 4.279 4.320 0.008 0.000 0.206 206 K C 2.130 178.675 176.600 -0.091 0.000 1.049 206 K CA 1.767 58.019 56.287 -0.059 0.000 0.933 206 K CB -0.703 31.766 32.500 -0.052 0.000 0.717 206 K HN 0.271 nan 8.250 nan 0.000 0.442 207 T N 0.204 114.674 114.554 -0.139 0.000 2.746 207 T HA -0.127 4.228 4.350 0.008 0.000 0.267 207 T C 1.839 176.354 174.700 -0.309 0.000 1.039 207 T CA 1.147 63.088 62.100 -0.265 0.000 1.142 207 T CB -0.090 68.554 68.868 -0.373 0.000 0.866 207 T HN 0.201 nan 8.240 nan 0.000 0.444 208 R N 0.948 121.335 120.500 -0.188 0.000 2.070 208 R HA -0.098 4.247 4.340 0.008 0.000 0.233 208 R C 2.353 178.689 176.300 0.061 0.000 1.137 208 R CA 1.609 57.698 56.100 -0.019 0.000 0.945 208 R CB -0.158 30.174 30.300 0.053 0.000 0.845 208 R HN 0.514 nan 8.270 nan 0.000 0.430 209 E N 0.075 120.274 120.200 -0.001 0.000 2.085 209 E HA -0.253 4.102 4.350 0.008 0.000 0.194 209 E C 1.930 178.510 176.600 -0.033 0.000 0.994 209 E CA 1.454 57.845 56.400 -0.016 0.000 0.801 209 E CB -0.094 29.585 29.700 -0.034 0.000 0.743 209 E HN 0.460 nan 8.360 nan 0.000 0.453 210 E N 0.187 120.364 120.200 -0.038 0.000 2.110 210 E HA -0.214 4.141 4.350 0.008 0.000 0.193 210 E C 1.861 178.496 176.600 0.059 0.000 0.988 210 E CA 0.878 57.246 56.400 -0.053 0.000 0.804 210 E CB -0.109 29.566 29.700 -0.042 0.000 0.745 210 E HN 0.198 nan 8.360 nan 0.000 0.458 211 F N 1.304 121.250 119.950 -0.007 0.000 2.084 211 F HA -0.114 4.420 4.527 0.012 0.000 0.296 211 F C 1.807 177.673 175.800 0.110 0.000 1.111 211 F CA 1.363 59.445 58.000 0.135 0.000 1.224 211 F CB -0.460 38.663 39.000 0.205 0.000 0.991 211 F HN -0.007 nan 8.300 nan 0.000 0.471 212 L N -0.481 120.633 121.223 -0.181 0.000 2.131 212 L HA -0.205 4.139 4.340 0.008 0.000 0.210 212 L C 2.488 179.226 176.870 -0.221 0.000 1.092 212 L CA 1.325 55.980 54.840 -0.308 0.000 0.759 212 L CB -0.975 41.007 42.059 -0.128 0.000 0.903 212 L HN 0.124 nan 8.230 nan 0.000 0.435 213 S N -1.601 114.003 115.700 -0.160 0.000 2.383 213 S HA -0.148 4.327 4.470 0.008 0.000 0.227 213 S C 1.876 176.366 174.600 -0.184 0.000 1.026 213 S CA 0.696 58.792 58.200 -0.174 0.000 0.981 213 S CB -0.334 62.746 63.200 -0.200 0.000 0.818 213 S HN 0.445 nan 8.310 nan 0.000 0.472 214 H N 1.079 120.081 119.070 -0.114 0.000 2.489 214 H HA 0.093 4.652 4.556 0.006 0.000 0.293 214 H C 1.717 176.946 175.328 -0.165 0.000 1.066 214 H CA 0.830 56.819 56.048 -0.098 0.000 1.305 214 H CB -0.188 29.555 29.762 -0.032 0.000 1.386 214 H HN 0.350 nan 8.280 nan 0.000 0.551 215 L N -0.004 121.123 121.223 -0.159 0.000 2.492 215 L HA 0.029 4.374 4.340 0.008 0.000 0.223 215 L C 1.328 178.078 176.870 -0.199 0.000 1.132 215 L CA 0.297 54.969 54.840 -0.280 0.000 0.850 215 L CB 0.094 41.880 42.059 -0.455 0.000 0.966 215 L HN 0.023 nan 8.230 nan 0.000 0.454 216 R N 0.000 120.419 120.500 -0.136 0.000 2.786 216 R HA 0.000 4.345 4.340 0.008 0.000 0.208 216 R CA 0.000 56.042 56.100 -0.096 0.000 0.921 216 R CB 0.000 30.249 30.300 -0.086 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535