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 2hln_1_L DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAXXXXX XXXXXXXXXX XXGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.506 175.510 -0.007 0.000 1.280 3 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 3 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 4 L N 2.204 123.423 121.223 -0.007 0.000 2.467 4 L HA 0.341 4.681 4.340 0.000 0.000 0.270 4 L C -1.817 175.046 176.870 -0.012 0.000 1.205 4 L CA -1.258 53.575 54.840 -0.011 0.000 0.828 4 L CB 0.024 42.077 42.059 -0.010 0.000 1.101 4 L HN 0.458 nan 8.230 nan 0.000 0.479 5 P HA 0.079 nan 4.420 nan 0.000 0.273 5 P C -1.241 176.049 177.300 -0.017 0.000 1.250 5 P CA -0.334 62.756 63.100 -0.017 0.000 0.793 5 P CB 0.430 32.118 31.700 -0.021 0.000 1.011 6 N N 1.128 119.819 118.700 -0.016 0.000 2.518 6 N HA 0.329 5.069 4.740 0.000 0.000 0.254 6 N C -0.864 174.634 175.510 -0.019 0.000 0.979 6 N CA -0.202 52.838 53.050 -0.016 0.000 0.930 6 N CB 0.541 39.021 38.487 -0.013 0.000 1.152 6 N HN 0.206 nan 8.380 nan 0.000 0.505 7 I N 1.718 122.275 120.570 -0.023 0.000 2.530 7 I HA 0.440 4.610 4.170 0.000 0.000 0.297 7 I C 0.033 176.134 176.117 -0.028 0.000 1.011 7 I CA -0.972 60.311 61.300 -0.028 0.000 1.107 7 I CB 1.827 39.806 38.000 -0.035 0.000 1.285 7 I HN 0.007 nan 8.210 nan 0.000 0.436 8 V N 6.406 126.301 119.914 -0.031 0.000 2.409 8 V HA 0.443 4.563 4.120 0.000 0.000 0.291 8 V C 0.187 176.255 176.094 -0.044 0.000 1.020 8 V CA -0.572 61.709 62.300 -0.032 0.000 0.848 8 V CB 2.009 33.815 31.823 -0.028 0.000 0.990 8 V HN 0.427 nan 8.190 nan 0.000 0.430 9 I N 5.967 126.512 120.570 -0.042 0.000 2.301 9 I HA 0.260 4.430 4.170 0.000 0.000 0.292 9 I C -0.779 175.306 176.117 -0.053 0.000 1.046 9 I CA -0.419 60.850 61.300 -0.051 0.000 1.282 9 I CB 1.074 39.051 38.000 -0.039 0.000 1.409 9 I HN 0.353 nan 8.210 nan 0.000 0.484 10 L N 6.990 128.168 121.223 -0.075 0.000 2.257 10 L HA 0.465 4.805 4.340 0.000 0.000 0.290 10 L C 0.520 177.350 176.870 -0.067 0.000 1.044 10 L CA 0.055 54.853 54.840 -0.070 0.000 0.810 10 L CB 1.083 43.092 42.059 -0.083 0.000 1.193 10 L HN 0.606 nan 8.230 nan 0.000 0.425 11 A N 1.869 124.663 122.820 -0.043 0.000 2.309 11 A HA 0.602 4.922 4.320 0.000 0.000 0.298 11 A C 0.876 178.442 177.584 -0.030 0.000 1.165 11 A CA 0.203 52.220 52.037 -0.034 0.000 0.821 11 A CB 0.431 19.415 19.000 -0.027 0.000 1.102 11 A HN 0.843 nan 8.150 nan 0.000 0.500 12 T N -1.183 113.353 114.554 -0.031 0.000 2.959 12 T HA 0.513 4.863 4.350 0.000 0.000 0.254 12 T C 0.763 175.417 174.700 -0.077 0.000 1.003 12 T CA 0.653 62.728 62.100 -0.042 0.000 0.950 12 T CB 0.088 68.944 68.868 -0.020 0.000 1.090 12 T HN 2.468 nan 8.240 nan 0.000 0.503 13 G N -0.325 108.432 108.800 -0.072 0.000 3.353 13 G HA2 0.452 4.412 3.960 0.000 0.000 0.682 13 G HA3 0.452 4.412 3.960 0.000 0.000 0.682 13 G C -0.232 174.615 174.900 -0.090 0.000 1.192 13 G CA -0.478 44.580 45.100 -0.071 0.000 1.111 13 G HN 1.022 nan 8.290 nan 0.000 0.493 14 G N -0.220 108.552 108.800 -0.046 0.000 2.721 14 G HA2 0.776 4.736 3.960 0.000 0.000 0.296 14 G HA3 0.776 4.736 3.960 0.000 0.000 0.296 14 G C 0.686 175.586 174.900 -0.000 0.000 1.383 14 G CA 0.774 45.860 45.100 -0.024 0.000 0.788 14 G HN 0.845 nan 8.290 nan 0.000 0.500 15 T N 0.642 115.207 114.554 0.019 0.000 2.985 15 T HA -0.044 4.306 4.350 0.000 0.000 0.266 15 T C 2.303 177.017 174.700 0.023 0.000 1.076 15 T CA 0.978 63.091 62.100 0.023 0.000 1.135 15 T CB -0.240 68.649 68.868 0.035 0.000 0.890 15 T HN 0.372 nan 8.240 nan 0.000 0.480 16 I N 0.600 121.187 120.570 0.029 0.000 2.248 16 I HA -0.116 4.053 4.170 0.000 0.000 0.248 16 I C 1.014 177.141 176.117 0.017 0.000 1.107 16 I CA 0.779 62.095 61.300 0.027 0.000 1.373 16 I CB -0.174 37.845 38.000 0.031 0.000 1.055 16 I HN 0.206 nan 8.210 nan 0.000 0.418 36 V N 0.074 119.984 119.914 -0.007 0.000 3.426 36 V HA 0.378 4.498 4.120 0.000 0.000 0.279 36 V C 0.805 176.896 176.094 -0.006 0.000 1.544 36 V CA 0.967 63.262 62.300 -0.008 0.000 1.017 36 V CB 0.886 32.702 31.823 -0.011 0.000 0.821 36 V HN 0.463 nan 8.190 nan 0.000 0.432 37 E N -0.240 119.957 120.200 -0.004 0.000 2.498 37 E HA 0.146 4.496 4.350 0.000 0.000 0.203 37 E C 1.636 178.236 176.600 0.000 0.000 1.013 37 E CA 0.683 57.081 56.400 -0.002 0.000 0.927 37 E CB 0.700 30.399 29.700 -0.003 0.000 1.012 37 E HN 0.543 nan 8.360 nan 0.000 0.482 38 T N 1.427 115.981 114.554 0.000 0.000 3.055 38 T HA 0.055 4.405 4.350 0.000 0.000 0.265 38 T C 2.023 176.727 174.700 0.005 0.000 1.111 38 T CA 0.312 62.414 62.100 0.002 0.000 1.118 38 T CB 0.049 68.918 68.868 0.001 0.000 0.909 38 T HN 0.109 nan 8.240 nan 0.000 0.501 39 L N 0.488 121.714 121.223 0.006 0.000 2.131 39 L HA -0.015 4.325 4.340 0.000 0.000 0.210 39 L C 2.281 179.160 176.870 0.016 0.000 1.092 39 L CA 1.198 56.044 54.840 0.011 0.000 0.759 39 L CB -0.636 41.429 42.059 0.009 0.000 0.903 39 L HN 0.299 nan 8.230 nan 0.000 0.435 40 I N -0.767 119.811 120.570 0.012 0.000 2.439 40 I HA -0.211 3.959 4.170 0.000 0.000 0.251 40 I C 2.483 178.609 176.117 0.015 0.000 1.139 40 I CA 0.777 62.086 61.300 0.016 0.000 1.438 40 I CB -0.308 37.698 38.000 0.010 0.000 1.085 40 I HN 0.342 nan 8.210 nan 0.000 0.427 41 Q N 0.842 120.648 119.800 0.010 0.000 2.245 41 Q HA 0.012 4.352 4.340 0.000 0.000 0.201 41 Q C 2.414 178.419 176.000 0.008 0.000 0.955 41 Q CA 1.442 57.250 55.803 0.008 0.000 0.870 41 Q CB -0.283 28.458 28.738 0.005 0.000 0.945 41 Q HN 0.539 nan 8.270 nan 0.000 0.461 42 A N 0.672 123.498 122.820 0.010 0.000 1.897 42 A HA 0.032 4.352 4.320 0.000 0.000 0.215 42 A C 1.171 178.761 177.584 0.011 0.000 1.181 42 A CA 0.705 52.747 52.037 0.009 0.000 0.620 42 A CB 0.277 19.283 19.000 0.010 0.000 0.821 42 A HN 0.133 nan 8.150 nan 0.000 0.443 43 V N 1.548 121.475 119.914 0.022 0.000 2.250 43 V HA 0.226 4.346 4.120 0.000 0.000 0.268 43 V C -2.018 174.102 176.094 0.042 0.000 1.043 43 V CA -0.898 61.421 62.300 0.032 0.000 0.814 43 V CB 1.240 33.100 31.823 0.062 0.000 1.072 43 V HN 0.341 nan 8.190 nan 0.000 0.451 44 P HA 0.020 nan 4.420 nan 0.000 0.242 44 P C 0.688 178.017 177.300 0.048 0.000 1.197 44 P CA 0.540 63.658 63.100 0.029 0.000 0.765 44 P CB 0.603 32.311 31.700 0.013 0.000 0.936 45 E N -0.409 119.833 120.200 0.071 0.000 2.478 45 E HA 0.074 4.424 4.350 0.000 0.000 0.194 45 E C 1.779 178.520 176.600 0.236 0.000 1.045 45 E CA 0.243 56.721 56.400 0.130 0.000 0.868 45 E CB -0.728 29.002 29.700 0.049 0.000 0.885 45 E HN 0.271 nan 8.360 nan 0.000 0.505 46 L N 0.427 121.753 121.223 0.172 0.000 2.376 46 L HA -0.074 4.266 4.340 0.000 0.000 0.219 46 L C 1.694 178.593 176.870 0.048 0.000 1.133 46 L CA 0.875 55.777 54.840 0.104 0.000 0.816 46 L CB -0.189 41.910 42.059 0.068 0.000 0.933 46 L HN 0.067 nan 8.230 nan 0.000 0.449 47 K N -0.540 119.891 120.400 0.053 0.000 2.362 47 K HA -0.053 4.267 4.320 0.000 0.000 0.200 47 K C 1.766 178.382 176.600 0.027 0.000 1.046 47 K CA 1.215 57.520 56.287 0.030 0.000 0.952 47 K CB -0.098 32.418 32.500 0.027 0.000 0.753 47 K HN 0.252 nan 8.250 nan 0.000 0.466 48 T N 1.120 115.701 114.554 0.046 0.000 3.067 48 T HA 0.098 4.448 4.350 0.000 0.000 0.257 48 T C 1.718 176.424 174.700 0.009 0.000 1.105 48 T CA 0.432 62.555 62.100 0.039 0.000 1.104 48 T CB 0.105 69.017 68.868 0.073 0.000 0.925 48 T HN 0.072 nan 8.240 nan 0.000 0.498 49 L N 0.212 121.425 121.223 -0.016 0.000 2.071 49 L HA 0.418 4.758 4.340 0.000 0.000 0.201 49 L C 1.185 178.024 176.870 -0.050 0.000 1.076 49 L CA 0.532 55.330 54.840 -0.071 0.000 0.755 49 L CB -0.230 41.735 42.059 -0.156 0.000 0.915 49 L HN 0.259 nan 8.230 nan 0.000 0.445 50 A N -1.435 121.363 122.820 -0.037 0.000 2.511 50 A HA 0.430 4.750 4.320 0.000 0.000 0.293 50 A C -1.454 176.119 177.584 -0.018 0.000 1.098 50 A CA -0.757 51.263 52.037 -0.028 0.000 0.643 50 A CB 0.580 19.558 19.000 -0.036 0.000 1.302 50 A HN 0.071 nan 8.150 nan 0.000 0.446 51 N N 1.329 120.019 118.700 -0.016 0.000 2.401 51 N HA 0.388 5.128 4.740 0.000 0.000 0.255 51 N C -0.790 174.711 175.510 -0.014 0.000 1.110 51 N CA 0.069 53.112 53.050 -0.012 0.000 0.949 51 N CB 0.573 39.054 38.487 -0.010 0.000 1.110 51 N HN 0.462 nan 8.380 nan 0.000 0.490 52 I N 1.874 122.437 120.570 -0.012 0.000 2.392 52 I HA 0.300 4.470 4.170 0.000 0.000 0.295 52 I C 0.466 176.576 176.117 -0.012 0.000 0.985 52 I CA -0.452 60.840 61.300 -0.014 0.000 1.221 52 I CB 0.932 38.925 38.000 -0.012 0.000 1.366 52 I HN 0.161 nan 8.210 nan 0.000 0.467 53 K N 3.986 124.377 120.400 -0.015 0.000 2.507 53 K HA 0.567 4.887 4.320 0.000 0.000 0.252 53 K C 0.004 176.595 176.600 -0.016 0.000 0.943 53 K CA -0.535 55.745 56.287 -0.013 0.000 0.808 53 K CB 2.502 34.994 32.500 -0.013 0.000 1.142 53 K HN 0.822 nan 8.250 nan 0.000 0.426 54 G N 1.655 110.447 108.800 -0.014 0.000 2.448 54 G HA2 0.368 4.328 3.960 0.000 0.000 0.285 54 G HA3 0.368 4.328 3.960 0.000 0.000 0.285 54 G C -0.972 173.919 174.900 -0.016 0.000 1.176 54 G CA -0.059 45.031 45.100 -0.016 0.000 0.852 54 G HN 0.634 nan 8.290 nan 0.000 0.530 55 E N 0.168 120.356 120.200 -0.019 0.000 2.397 55 E HA 0.177 4.527 4.350 0.000 0.000 0.293 55 E C -1.342 175.245 176.600 -0.021 0.000 0.930 55 E CA -0.528 55.861 56.400 -0.018 0.000 0.793 55 E CB 1.574 31.263 29.700 -0.019 0.000 1.259 55 E HN 0.475 nan 8.360 nan 0.000 0.406 56 Q N 4.123 123.913 119.800 -0.018 0.000 2.340 56 Q HA 0.320 4.660 4.340 0.000 0.000 0.259 56 Q C -0.186 175.804 176.000 -0.017 0.000 0.964 56 Q CA -0.364 55.428 55.803 -0.019 0.000 0.900 56 Q CB 1.639 30.366 28.738 -0.017 0.000 1.228 56 Q HN 0.554 nan 8.270 nan 0.000 0.449 57 V N 2.596 122.499 119.914 -0.019 0.000 2.500 57 V HA 0.223 4.343 4.120 0.000 0.000 0.243 57 V C 0.490 176.575 176.094 -0.015 0.000 1.039 57 V CA 1.380 63.671 62.300 -0.014 0.000 1.053 57 V CB 0.159 31.975 31.823 -0.012 0.000 0.695 57 V HN 0.784 nan 8.190 nan 0.000 0.463 58 A N -1.171 121.637 122.820 -0.020 0.000 2.569 58 A HA 0.756 5.076 4.320 0.000 0.000 0.290 58 A C -0.290 177.276 177.584 -0.030 0.000 1.136 58 A CA 0.128 52.151 52.037 -0.024 0.000 0.710 58 A CB 1.824 20.808 19.000 -0.027 0.000 1.303 58 A HN 0.007 nan 8.150 nan 0.000 0.413 59 S N 0.461 116.142 115.700 -0.030 0.000 2.399 59 S HA 0.526 4.996 4.470 0.000 0.000 0.198 59 S C -0.564 174.015 174.600 -0.034 0.000 1.294 59 S CA -0.261 57.920 58.200 -0.031 0.000 1.237 59 S CB -1.144 62.043 63.200 -0.022 0.000 1.286 59 S HN 1.031 nan 8.310 nan 0.000 0.404 60 I N -1.314 119.227 120.570 -0.048 0.000 3.042 60 I HA 0.914 5.084 4.170 0.000 0.000 0.310 60 I C 0.401 176.476 176.117 -0.069 0.000 1.117 60 I CA -1.458 59.812 61.300 -0.049 0.000 1.003 60 I CB 1.361 39.334 38.000 -0.046 0.000 1.228 60 I HN 0.235 nan 8.210 nan 0.000 0.443 61 G N 1.099 109.866 108.800 -0.055 0.000 2.527 61 G HA2 0.291 4.251 3.960 0.000 0.000 0.248 61 G HA3 0.291 4.251 3.960 0.000 0.000 0.248 61 G C 0.917 175.768 174.900 -0.081 0.000 1.231 61 G CA 0.061 45.126 45.100 -0.059 0.000 0.838 61 G HN 0.959 nan 8.290 nan 0.000 0.570 62 S N 0.236 115.877 115.700 -0.098 0.000 2.419 62 S HA -0.174 4.296 4.470 0.000 0.000 0.233 62 S C 1.870 176.475 174.600 0.009 0.000 1.016 62 S CA 1.657 59.801 58.200 -0.093 0.000 0.974 62 S CB -0.187 63.008 63.200 -0.008 0.000 0.786 62 S HN 0.770 nan 8.310 nan 0.000 0.492 63 E N 2.193 122.399 120.200 0.009 0.000 2.265 63 E HA -0.140 4.210 4.350 0.000 0.000 0.196 63 E C 0.699 177.301 176.600 0.003 0.000 0.996 63 E CA 0.987 57.396 56.400 0.015 0.000 0.832 63 E CB -0.680 29.024 29.700 0.008 0.000 0.756 63 E HN 0.555 nan 8.360 nan 0.000 0.491 64 N N 0.447 119.141 118.700 -0.011 0.000 2.270 64 N HA 0.079 4.819 4.740 0.000 0.000 0.198 64 N C 0.063 175.561 175.510 -0.019 0.000 1.117 64 N CA -0.145 52.895 53.050 -0.016 0.000 0.845 64 N CB 0.016 38.491 38.487 -0.021 0.000 0.980 64 N HN 0.189 nan 8.380 nan 0.000 0.486 65 M N 1.727 121.320 119.600 -0.012 0.000 2.238 65 M HA 0.047 4.527 4.480 0.000 0.000 0.350 65 M C 0.318 176.610 176.300 -0.013 0.000 1.321 65 M CA 0.053 55.350 55.300 -0.005 0.000 1.097 65 M CB 0.272 32.907 32.600 0.058 0.000 1.713 65 M HN 0.155 nan 8.290 nan 0.000 0.455 66 T N 0.981 115.513 114.554 -0.037 0.000 2.910 66 T HA 0.526 4.876 4.350 0.000 0.000 0.287 66 T C 0.796 175.432 174.700 -0.105 0.000 1.050 66 T CA -0.607 61.462 62.100 -0.052 0.000 1.011 66 T CB 1.208 70.054 68.868 -0.037 0.000 1.195 66 T HN 0.561 nan 8.240 nan 0.000 0.540 67 S N 1.049 116.688 115.700 -0.101 0.000 2.368 67 S HA -0.142 4.328 4.470 0.000 0.000 0.225 67 S C 1.889 176.405 174.600 -0.140 0.000 1.030 67 S CA 1.606 59.715 58.200 -0.150 0.000 0.999 67 S CB -0.596 62.572 63.200 -0.054 0.000 0.844 67 S HN 0.926 nan 8.310 nan 0.000 0.459 68 D N 1.459 121.816 120.400 -0.072 0.000 2.144 68 D HA -0.097 4.543 4.640 0.000 0.000 0.199 68 D C 1.870 178.136 176.300 -0.058 0.000 0.984 68 D CA 1.024 54.997 54.000 -0.045 0.000 0.834 68 D CB -0.614 40.172 40.800 -0.023 0.000 0.955 68 D HN 0.352 nan 8.370 nan 0.000 0.465 69 V N 1.194 121.064 119.914 -0.073 0.000 2.453 69 V HA -0.166 3.954 4.120 0.000 0.000 0.247 69 V C 2.807 178.846 176.094 -0.091 0.000 1.048 69 V CA 0.848 63.112 62.300 -0.060 0.000 1.049 69 V CB -0.544 31.253 31.823 -0.044 0.000 0.672 69 V HN 0.169 nan 8.190 nan 0.000 0.457 70 L N -0.710 120.383 121.223 -0.216 0.000 2.083 70 L HA -0.156 4.184 4.340 0.000 0.000 0.209 70 L C 2.390 179.131 176.870 -0.215 0.000 1.083 70 L CA 1.373 55.972 54.840 -0.402 0.000 0.752 70 L CB -0.487 40.908 42.059 -1.108 0.000 0.899 70 L HN 0.311 nan 8.230 nan 0.000 0.433 71 L N -0.898 120.260 121.223 -0.109 0.000 2.056 71 L HA -0.185 4.155 4.340 0.000 0.000 0.207 71 L C 2.636 179.542 176.870 0.060 0.000 1.078 71 L CA 1.487 56.371 54.840 0.073 0.000 0.749 71 L CB -0.842 41.255 42.059 0.063 0.000 0.901 71 L HN 0.241 nan 8.230 nan 0.000 0.433 72 T N 0.261 114.825 114.554 0.017 0.000 2.708 72 T HA -0.208 4.142 4.350 0.000 0.000 0.266 72 T C 1.817 176.535 174.700 0.030 0.000 1.037 72 T CA 1.473 63.585 62.100 0.019 0.000 1.146 72 T CB -0.317 68.553 68.868 0.003 0.000 0.865 72 T HN 0.116 nan 8.240 nan 0.000 0.435 73 L N 1.201 122.442 121.223 0.030 0.000 2.012 73 L HA -0.045 4.295 4.340 0.000 0.000 0.210 73 L C 2.631 179.548 176.870 0.078 0.000 1.073 73 L CA 2.037 56.906 54.840 0.047 0.000 0.748 73 L CB -1.150 40.948 42.059 0.065 0.000 0.891 73 L HN 0.216 nan 8.230 nan 0.000 0.431 74 S N -0.756 115.022 115.700 0.131 0.000 2.353 74 S HA -0.261 4.209 4.470 0.000 0.000 0.222 74 S C 2.084 176.743 174.600 0.098 0.000 1.035 74 S CA 1.812 60.111 58.200 0.165 0.000 1.025 74 S CB -0.265 63.106 63.200 0.285 0.000 0.902 74 S HN 0.555 nan 8.310 nan 0.000 0.440 75 K N 0.174 120.624 120.400 0.082 0.000 2.063 75 K HA -0.113 4.207 4.320 0.000 0.000 0.208 75 K C 2.480 179.101 176.600 0.035 0.000 1.048 75 K CA 1.484 57.802 56.287 0.052 0.000 0.928 75 K CB -0.217 32.310 32.500 0.044 0.000 0.713 75 K HN 0.171 nan 8.250 nan 0.000 0.442 76 R N 1.193 121.712 120.500 0.031 0.000 2.081 76 R HA -0.089 4.251 4.340 0.000 0.000 0.235 76 R C 1.976 178.284 176.300 0.014 0.000 1.131 76 R CA 1.157 57.268 56.100 0.017 0.000 0.960 76 R CB -0.623 29.683 30.300 0.010 0.000 0.856 76 R HN -0.034 nan 8.270 nan 0.000 0.436 77 V N 1.517 121.444 119.914 0.021 0.000 2.287 77 V HA -0.285 3.835 4.120 0.000 0.000 0.248 77 V C 1.786 177.891 176.094 0.018 0.000 1.053 77 V CA 2.184 64.493 62.300 0.016 0.000 1.027 77 V CB -0.660 31.182 31.823 0.031 0.000 0.646 77 V HN 0.402 nan 8.190 nan 0.000 0.447 78 N N 0.666 119.382 118.700 0.026 0.000 2.166 78 N HA -0.188 4.552 4.740 0.000 0.000 0.186 78 N C 1.853 177.371 175.510 0.012 0.000 1.019 78 N CA 1.788 54.850 53.050 0.021 0.000 0.856 78 N CB -0.329 38.172 38.487 0.023 0.000 0.993 78 N HN 0.830 nan 8.380 nan 0.000 0.426 79 E N 0.391 120.597 120.200 0.011 0.000 2.216 79 E HA -0.027 4.323 4.350 0.000 0.000 0.192 79 E C 1.873 178.475 176.600 0.003 0.000 0.988 79 E CA 0.435 56.839 56.400 0.007 0.000 0.834 79 E CB -0.343 29.361 29.700 0.007 0.000 0.772 79 E HN 0.263 nan 8.360 nan 0.000 0.479 80 L N 0.688 121.912 121.223 0.002 0.000 2.109 80 L HA -0.048 4.292 4.340 0.000 0.000 0.207 80 L C 2.458 179.327 176.870 -0.003 0.000 1.086 80 L CA 0.736 55.574 54.840 -0.003 0.000 0.760 80 L CB -0.174 41.880 42.059 -0.008 0.000 0.910 80 L HN 0.192 nan 8.230 nan 0.000 0.437 81 L N -0.683 120.541 121.223 0.001 0.000 2.376 81 L HA -0.062 4.278 4.340 0.000 0.000 0.219 81 L C 2.685 179.555 176.870 0.001 0.000 1.133 81 L CA 0.563 55.404 54.840 0.002 0.000 0.816 81 L CB -0.611 41.452 42.059 0.007 0.000 0.933 81 L HN 0.205 nan 8.230 nan 0.000 0.449 82 A N 0.097 122.918 122.820 0.001 0.000 1.968 82 A HA -0.056 4.264 4.320 0.000 0.000 0.217 82 A C 1.305 178.888 177.584 -0.001 0.000 1.169 82 A CA 0.382 52.419 52.037 0.000 0.000 0.638 82 A CB -0.222 18.779 19.000 0.001 0.000 0.812 82 A HN 0.271 nan 8.150 nan 0.000 0.446 83 R N 0.347 120.846 120.500 -0.002 0.000 2.590 83 R HA 0.234 4.574 4.340 0.000 0.000 0.274 83 R C 0.570 176.868 176.300 -0.004 0.000 1.061 83 R CA 0.233 56.331 56.100 -0.003 0.000 1.081 83 R CB 0.442 30.740 30.300 -0.004 0.000 0.984 83 R HN 0.276 nan 8.270 nan 0.000 0.448 84 S N 1.262 116.960 115.700 -0.004 0.000 2.562 84 S HA -0.077 4.393 4.470 0.000 0.000 0.221 84 S C 0.652 175.249 174.600 -0.005 0.000 0.975 84 S CA 0.663 58.860 58.200 -0.004 0.000 0.918 84 S CB -0.033 63.165 63.200 -0.004 0.000 0.772 84 S HN 0.684 nan 8.310 nan 0.000 0.531 85 D N 0.772 121.168 120.400 -0.005 0.000 2.388 85 D HA 0.100 4.740 4.640 0.000 0.000 0.221 85 D C -0.181 176.114 176.300 -0.008 0.000 1.133 85 D CA -0.062 53.934 54.000 -0.006 0.000 0.831 85 D CB -0.002 40.794 40.800 -0.006 0.000 0.962 85 D HN 0.083 nan 8.370 nan 0.000 0.502 86 V N 1.260 121.169 119.914 -0.008 0.000 2.447 86 V HA 0.147 4.267 4.120 0.000 0.000 0.292 86 V C 0.089 176.178 176.094 -0.009 0.000 1.021 86 V CA -0.669 61.625 62.300 -0.010 0.000 0.850 86 V CB 2.008 33.825 31.823 -0.010 0.000 1.005 86 V HN -0.108 nan 8.190 nan 0.000 0.426 87 D N 3.216 123.609 120.400 -0.011 0.000 2.240 87 D HA 0.233 4.873 4.640 0.000 0.000 0.206 87 D C 0.890 177.184 176.300 -0.009 0.000 0.963 87 D CA 1.313 55.307 54.000 -0.010 0.000 0.863 87 D CB 1.179 41.972 40.800 -0.011 0.000 0.973 87 D HN 0.718 nan 8.370 nan 0.000 0.501 88 G N -0.699 108.093 108.800 -0.013 0.000 2.623 88 G HA2 0.471 4.431 3.960 0.000 0.000 0.290 88 G HA3 0.471 4.431 3.960 0.000 0.000 0.290 88 G C -1.826 173.059 174.900 -0.024 0.000 1.437 88 G CA -0.430 44.661 45.100 -0.014 0.000 0.798 88 G HN -0.077 nan 8.290 nan 0.000 0.488 89 V N 0.332 120.227 119.914 -0.031 0.000 2.483 89 V HA 0.545 4.665 4.120 0.000 0.000 0.297 89 V C -0.330 175.713 176.094 -0.085 0.000 1.027 89 V CA -0.672 61.594 62.300 -0.056 0.000 0.855 89 V CB 1.622 33.410 31.823 -0.058 0.000 0.995 89 V HN 0.638 nan 8.190 nan 0.000 0.424 90 V N 6.527 126.384 119.914 -0.095 0.000 2.394 90 V HA 0.512 4.632 4.120 0.000 0.000 0.282 90 V C -0.147 175.841 176.094 -0.177 0.000 1.031 90 V CA -0.354 61.875 62.300 -0.118 0.000 0.881 90 V CB 1.689 33.466 31.823 -0.076 0.000 0.982 90 V HN 0.671 nan 8.190 nan 0.000 0.451 91 I N 4.442 124.834 120.570 -0.297 0.000 2.382 91 I HA 0.285 4.455 4.170 0.000 0.000 0.285 91 I C 0.450 176.442 176.117 -0.208 0.000 1.007 91 I CA -0.386 60.687 61.300 -0.377 0.000 1.142 91 I CB 1.964 39.437 38.000 -0.878 0.000 1.289 91 I HN 0.668 nan 8.210 nan 0.000 0.453 92 T N 2.370 116.875 114.554 -0.082 0.000 2.727 92 T HA 0.261 4.611 4.350 0.000 0.000 0.295 92 T C -0.253 174.496 174.700 0.081 0.000 0.915 92 T CA -0.289 61.815 62.100 0.006 0.000 1.066 92 T CB 0.447 69.312 68.868 -0.004 0.000 0.891 92 T HN 0.483 nan 8.240 nan 0.000 0.516 93 H N 1.707 120.810 119.070 0.055 0.000 2.797 93 H HA 0.632 5.188 4.556 -0.000 0.000 0.362 93 H C 0.465 175.848 175.328 0.091 0.000 1.183 93 H CA -0.479 55.638 56.048 0.115 0.000 1.197 93 H CB 1.991 31.927 29.762 0.290 0.000 1.835 93 H HN 0.853 nan 8.280 nan 0.000 0.567 94 G N -0.575 108.201 108.800 -0.039 0.000 2.528 94 G HA2 0.207 4.167 3.960 0.000 0.000 0.289 94 G HA3 0.207 4.167 3.960 0.000 0.000 0.289 94 G C 0.979 176.064 174.900 0.309 0.000 1.192 94 G CA 0.217 45.371 45.100 0.090 0.000 0.921 94 G HN 0.679 nan 8.290 nan 0.000 0.512 95 T N -2.319 112.386 114.554 0.252 0.000 2.976 95 T HA -0.035 4.315 4.350 0.000 0.000 0.257 95 T C 1.518 176.415 174.700 0.329 0.000 1.051 95 T CA 1.361 63.689 62.100 0.378 0.000 1.141 95 T CB -0.168 68.942 68.868 0.404 0.000 0.881 95 T HN 0.293 nan 8.240 nan 0.000 0.461 96 D N 2.716 123.233 120.400 0.195 0.000 2.172 96 D HA -0.096 4.544 4.640 0.000 0.000 0.196 96 D C 1.789 178.172 176.300 0.138 0.000 0.999 96 D CA 2.105 56.180 54.000 0.126 0.000 0.856 96 D CB -0.494 40.351 40.800 0.075 0.000 0.934 96 D HN 0.730 nan 8.370 nan 0.000 0.453 97 T N -2.099 112.575 114.554 0.200 0.000 3.331 97 T HA 0.226 4.576 4.350 0.000 0.000 0.282 97 T C 1.029 175.825 174.700 0.161 0.000 1.010 97 T CA -0.448 61.760 62.100 0.179 0.000 0.928 97 T CB -0.179 68.790 68.868 0.168 0.000 1.154 97 T HN -0.107 nan 8.240 nan 0.000 0.516 98 L N 1.287 122.623 121.223 0.189 0.000 2.610 98 L HA 0.269 4.609 4.340 0.000 0.000 0.232 98 L C 1.046 177.923 176.870 0.010 0.000 1.149 98 L CA 1.041 55.892 54.840 0.018 0.000 0.872 98 L CB -0.414 41.719 42.059 0.123 0.000 0.992 98 L HN 0.161 nan 8.230 nan 0.000 0.447 99 D N -0.810 119.639 120.400 0.082 0.000 2.194 99 D HA -0.094 4.546 4.640 0.000 0.000 0.204 99 D C 1.811 178.107 176.300 -0.006 0.000 0.964 99 D CA 0.859 54.891 54.000 0.053 0.000 0.846 99 D CB 0.353 41.187 40.800 0.057 0.000 0.962 99 D HN 0.368 nan 8.370 nan 0.000 0.490 100 E N 0.200 120.392 120.200 -0.014 0.000 2.035 100 E HA 0.057 4.407 4.350 0.000 0.000 0.191 100 E C 2.160 178.730 176.600 -0.050 0.000 0.966 100 E CA 0.575 56.983 56.400 0.014 0.000 0.823 100 E CB -0.316 29.403 29.700 0.032 0.000 0.791 100 E HN -0.099 nan 8.360 nan 0.000 0.459 101 S N 1.529 117.113 115.700 -0.193 0.000 2.393 101 S HA -0.186 4.284 4.470 0.000 0.000 0.235 101 S C -0.863 173.441 174.600 -0.494 0.000 1.061 101 S CA 2.176 60.185 58.200 -0.318 0.000 1.129 101 S CB -1.470 61.437 63.200 -0.489 0.000 1.011 101 S HN 0.169 nan 8.310 nan 0.000 0.436 102 P HA -0.101 nan 4.420 nan 0.000 0.216 102 P C 1.190 178.356 177.300 -0.223 0.000 1.150 102 P CA 0.961 63.484 63.100 -0.962 0.000 0.837 102 P CB -0.066 31.131 31.700 -0.839 0.000 0.786 103 Y N -1.101 119.058 120.300 -0.234 0.000 2.373 103 Y HA -0.070 4.480 4.550 0.000 0.000 0.293 103 Y C 2.093 177.946 175.900 -0.078 0.000 1.129 103 Y CA 0.667 58.687 58.100 -0.133 0.000 1.226 103 Y CB -0.912 37.471 38.460 -0.128 0.000 1.000 103 Y HN -0.164 nan 8.280 nan 0.000 0.549 104 F N -0.104 119.716 119.950 -0.216 0.000 2.075 104 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 104 F C 1.661 177.341 175.800 -0.200 0.000 1.113 104 F CA 1.661 59.513 58.000 -0.248 0.000 1.218 104 F CB -0.451 38.470 39.000 -0.132 0.000 0.984 104 F HN 0.007 nan 8.300 nan 0.000 0.472 105 L N 0.454 121.768 121.223 0.151 0.000 2.376 105 L HA -0.126 4.214 4.340 0.000 0.000 0.219 105 L C 1.838 178.714 176.870 0.011 0.000 1.133 105 L CA 1.208 56.126 54.840 0.130 0.000 0.816 105 L CB -1.388 40.853 42.059 0.304 0.000 0.933 105 L HN 0.191 nan 8.230 nan 0.000 0.449 106 N N -0.604 118.062 118.700 -0.056 0.000 2.459 106 N HA -0.087 4.653 4.740 0.000 0.000 0.181 106 N C 1.410 176.872 175.510 -0.079 0.000 1.046 106 N CA 0.950 53.984 53.050 -0.028 0.000 0.904 106 N CB 0.108 38.596 38.487 0.002 0.000 0.964 106 N HN 0.334 nan 8.380 nan 0.000 0.444 107 L N -1.480 119.583 121.223 -0.266 0.000 2.638 107 L HA 0.216 4.556 4.340 0.000 0.000 0.232 107 L C 1.654 178.416 176.870 -0.179 0.000 1.099 107 L CA 0.715 55.403 54.840 -0.253 0.000 0.883 107 L CB 0.118 41.786 42.059 -0.652 0.000 1.136 107 L HN 0.227 nan 8.230 nan 0.000 0.492 108 T N -3.968 110.457 114.554 -0.215 0.000 3.018 108 T HA 0.165 4.515 4.350 0.000 0.000 0.246 108 T C 0.839 175.515 174.700 -0.040 0.000 1.026 108 T CA -0.076 61.932 62.100 -0.153 0.000 1.081 108 T CB -0.188 68.535 68.868 -0.241 0.000 0.970 108 T HN -0.110 nan 8.240 nan 0.000 0.475 109 V N 2.632 122.544 119.914 -0.004 0.000 2.901 109 V HA 0.140 4.260 4.120 0.000 0.000 0.307 109 V C 1.110 177.214 176.094 0.018 0.000 1.084 109 V CA 0.459 62.775 62.300 0.027 0.000 1.184 109 V CB 0.875 32.732 31.823 0.056 0.000 0.941 109 V HN 0.456 nan 8.190 nan 0.000 0.493 110 K N 1.392 121.800 120.400 0.014 0.000 2.373 110 K HA 0.186 4.506 4.320 0.000 0.000 0.200 110 K C 0.612 177.214 176.600 0.002 0.000 1.054 110 K CA 0.076 56.364 56.287 0.003 0.000 1.065 110 K CB 0.914 33.413 32.500 -0.002 0.000 0.886 110 K HN 0.596 nan 8.250 nan 0.000 0.546 111 S N 1.357 117.065 115.700 0.013 0.000 2.608 111 S HA 0.076 4.546 4.470 0.000 0.000 0.291 111 S C 0.168 174.782 174.600 0.023 0.000 1.146 111 S CA -0.721 57.486 58.200 0.013 0.000 1.043 111 S CB 1.121 64.328 63.200 0.013 0.000 1.037 111 S HN 0.261 nan 8.310 nan 0.000 0.520 112 D N 1.890 122.300 120.400 0.018 0.000 2.339 112 D HA 0.063 4.703 4.640 0.000 0.000 0.217 112 D C -0.131 176.187 176.300 0.029 0.000 1.050 112 D CA 0.128 54.146 54.000 0.029 0.000 0.856 112 D CB -0.163 40.647 40.800 0.016 0.000 0.922 112 D HN 0.354 nan 8.370 nan 0.000 0.518 113 K N 2.277 122.690 120.400 0.022 0.000 2.412 113 K HA 0.150 4.470 4.320 0.000 0.000 0.281 113 K C -2.236 174.380 176.600 0.027 0.000 1.027 113 K CA -1.419 54.878 56.287 0.017 0.000 0.989 113 K CB 0.301 32.806 32.500 0.009 0.000 0.935 113 K HN 0.104 nan 8.250 nan 0.000 0.475 114 P HA -0.052 nan 4.420 nan 0.000 0.261 114 P C -0.621 176.697 177.300 0.031 0.000 1.203 114 P CA 0.062 63.183 63.100 0.035 0.000 0.767 114 P CB 0.373 32.093 31.700 0.032 0.000 0.785 115 V N 5.800 125.746 119.914 0.053 0.000 2.311 115 V HA 0.157 4.277 4.120 0.000 0.000 0.275 115 V C 0.449 176.588 176.094 0.076 0.000 1.022 115 V CA -0.540 61.785 62.300 0.043 0.000 0.830 115 V CB 1.656 33.531 31.823 0.086 0.000 1.012 115 V HN 0.246 nan 8.190 nan 0.000 0.452 116 V N 5.993 125.912 119.914 0.008 0.000 2.334 116 V HA 0.448 4.568 4.120 0.000 0.000 0.281 116 V C -0.272 175.815 176.094 -0.011 0.000 1.016 116 V CA -0.533 61.794 62.300 0.046 0.000 0.832 116 V CB 1.156 32.992 31.823 0.022 0.000 0.999 116 V HN 0.606 nan 8.190 nan 0.000 0.439 117 F N 3.915 123.851 119.950 -0.023 0.000 2.412 117 F HA 0.575 5.102 4.527 0.000 0.000 0.348 117 F C 0.308 176.073 175.800 -0.058 0.000 1.102 117 F CA 0.113 58.089 58.000 -0.040 0.000 1.196 117 F CB 1.586 40.536 39.000 -0.082 0.000 1.144 117 F HN 0.305 nan 8.300 nan 0.000 0.541 118 V N 2.821 122.793 119.914 0.097 0.000 2.971 118 V HA 0.938 5.058 4.120 0.000 0.000 0.309 118 V C -1.157 174.970 176.094 0.054 0.000 1.130 118 V CA -0.337 61.985 62.300 0.036 0.000 0.964 118 V CB 1.707 33.536 31.823 0.010 0.000 1.029 118 V HN 1.008 nan 8.190 nan 0.000 0.427 119 A N 4.173 127.004 122.820 0.017 0.000 2.533 119 A HA 1.092 5.412 4.320 0.000 0.000 0.293 119 A C -0.852 176.763 177.584 0.051 0.000 1.228 119 A CA -0.265 51.802 52.037 0.050 0.000 0.689 119 A CB 1.647 20.687 19.000 0.067 0.000 1.303 119 A HN 2.320 nan 8.150 nan 0.000 0.444 120 A N -0.711 122.157 122.820 0.080 0.000 2.488 120 A HA 0.604 4.924 4.320 0.000 0.000 0.298 120 A C -0.038 177.608 177.584 0.103 0.000 1.044 120 A CA -0.440 51.645 52.037 0.081 0.000 0.693 120 A CB 0.991 20.024 19.000 0.056 0.000 1.272 120 A HN 0.675 nan 8.150 nan 0.000 0.402 121 M N 0.570 120.235 119.600 0.108 0.000 2.476 121 M HA 0.136 4.616 4.480 0.000 0.000 0.262 121 M C 0.673 177.011 176.300 0.064 0.000 1.111 121 M CA 1.119 56.481 55.300 0.102 0.000 1.127 121 M CB -0.635 32.030 32.600 0.109 0.000 1.376 121 M HN 0.689 nan 8.290 nan 0.000 0.465 122 R N 0.190 120.721 120.500 0.053 0.000 2.637 122 R HA 0.428 4.768 4.340 0.000 0.000 0.291 122 R C -2.435 173.884 176.300 0.031 0.000 0.963 122 R CA -1.790 54.332 56.100 0.036 0.000 0.901 122 R CB 0.915 31.233 30.300 0.029 0.000 1.160 122 R HN -0.102 nan 8.270 nan 0.000 0.457 123 P HA -0.027 nan 4.420 nan 0.000 0.268 123 P C 0.032 177.342 177.300 0.016 0.000 1.205 123 P CA 0.229 63.340 63.100 0.018 0.000 0.771 123 P CB 0.782 32.490 31.700 0.013 0.000 0.858 124 A N 2.805 125.634 122.820 0.015 0.000 2.076 124 A HA -0.165 4.155 4.320 0.000 0.000 0.220 124 A C 1.714 179.303 177.584 0.009 0.000 1.160 124 A CA 2.264 54.309 52.037 0.012 0.000 0.653 124 A CB -1.461 17.546 19.000 0.011 0.000 0.801 124 A HN 0.635 nan 8.150 nan 0.000 0.455 125 T N -3.343 111.215 114.554 0.007 0.000 3.081 125 T HA 0.569 4.919 4.350 0.000 0.000 0.250 125 T C 0.840 175.543 174.700 0.005 0.000 1.100 125 T CA 0.444 62.547 62.100 0.005 0.000 1.038 125 T CB -0.279 68.592 68.868 0.004 0.000 0.962 125 T HN 0.568 nan 8.240 nan 0.000 0.516 126 A N 1.546 124.370 122.820 0.007 0.000 2.296 126 A HA 0.628 4.948 4.320 0.000 0.000 0.264 126 A C 0.336 177.923 177.584 0.006 0.000 1.097 126 A CA -0.781 51.260 52.037 0.007 0.000 0.811 126 A CB -0.097 18.909 19.000 0.010 0.000 1.072 126 A HN 0.552 nan 8.150 nan 0.000 0.495 127 I N 0.885 121.458 120.570 0.005 0.000 2.533 127 I HA 0.083 4.253 4.170 0.000 0.000 0.284 127 I C 0.500 176.620 176.117 0.004 0.000 1.109 127 I CA 0.530 61.832 61.300 0.003 0.000 1.412 127 I CB 0.151 38.152 38.000 0.002 0.000 1.396 127 I HN 0.707 nan 8.210 nan 0.000 0.543 128 S N 3.768 119.470 115.700 0.002 0.000 3.783 128 S HA -0.165 4.305 4.470 0.000 0.000 0.360 128 S C 0.394 174.998 174.600 0.008 0.000 1.006 128 S CA 0.313 58.514 58.200 0.003 0.000 1.115 128 S CB -1.181 62.021 63.200 0.003 0.000 0.893 128 S HN 0.923 nan 8.310 nan 0.000 0.475 129 A N 1.418 124.243 122.820 0.009 0.000 2.520 129 A HA 0.349 4.669 4.320 0.000 0.000 0.245 129 A C 1.313 178.908 177.584 0.017 0.000 1.072 129 A CA 0.338 52.384 52.037 0.015 0.000 0.761 129 A CB 0.246 19.254 19.000 0.014 0.000 1.004 129 A HN 0.593 nan 8.150 nan 0.000 0.499 130 D N 2.876 123.292 120.400 0.027 0.000 2.323 130 D HA -0.038 4.602 4.640 0.000 0.000 0.209 130 D C 1.525 177.845 176.300 0.034 0.000 0.973 130 D CA 1.032 55.051 54.000 0.031 0.000 0.874 130 D CB -0.811 40.015 40.800 0.043 0.000 0.930 130 D HN 0.555 nan 8.370 nan 0.000 0.521 131 G N 2.252 111.073 108.800 0.034 0.000 2.586 131 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 131 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 131 G C -0.540 174.382 174.900 0.038 0.000 1.216 131 G CA 1.172 46.293 45.100 0.035 0.000 0.786 131 G HN 0.329 nan 8.290 nan 0.000 0.583 132 P HA -0.171 nan 4.420 nan 0.000 0.216 132 P C 2.005 179.343 177.300 0.063 0.000 1.157 132 P CA 1.748 64.871 63.100 0.038 0.000 0.880 132 P CB -0.129 31.578 31.700 0.012 0.000 0.791 133 M N -0.942 118.685 119.600 0.044 0.000 2.200 133 M HA -0.060 4.420 4.480 0.000 0.000 0.265 133 M C 1.407 177.772 176.300 0.108 0.000 1.066 133 M CA 1.747 57.087 55.300 0.067 0.000 1.127 133 M CB -1.240 31.373 32.600 0.022 0.000 1.379 133 M HN -0.234 nan 8.290 nan 0.000 0.420 134 N N 0.370 119.110 118.700 0.067 0.000 2.104 134 N HA -0.150 4.590 4.740 0.000 0.000 0.190 134 N C 1.609 177.151 175.510 0.054 0.000 1.024 134 N CA 1.520 54.599 53.050 0.050 0.000 0.853 134 N CB -0.757 37.750 38.487 0.033 0.000 1.008 134 N HN 0.359 nan 8.380 nan 0.000 0.424 135 L N -0.098 121.164 121.223 0.064 0.000 2.056 135 L HA -0.089 4.251 4.340 0.000 0.000 0.207 135 L C 2.076 178.986 176.870 0.066 0.000 1.078 135 L CA 1.438 56.308 54.840 0.051 0.000 0.749 135 L CB -0.979 41.110 42.059 0.050 0.000 0.901 135 L HN 0.200 nan 8.230 nan 0.000 0.433 136 Y N -0.012 120.283 120.300 -0.009 0.000 2.165 136 Y HA -0.172 4.378 4.550 0.000 0.000 0.286 136 Y C 2.244 178.138 175.900 -0.011 0.000 1.155 136 Y CA 2.043 60.137 58.100 -0.009 0.000 1.164 136 Y CB -0.623 37.833 38.460 -0.008 0.000 0.978 136 Y HN 0.221 nan 8.280 nan 0.000 0.513 137 G N -0.480 108.363 108.800 0.072 0.000 2.402 137 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 137 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 137 G C 1.776 176.636 174.900 -0.068 0.000 1.162 137 G CA 0.810 45.901 45.100 -0.014 0.000 0.777 137 G HN 0.591 nan 8.290 nan 0.000 0.539 138 A N 0.200 122.997 122.820 -0.038 0.000 1.902 138 A HA 0.083 4.403 4.320 0.000 0.000 0.217 138 A C 2.568 180.114 177.584 -0.064 0.000 1.181 138 A CA 1.813 53.829 52.037 -0.036 0.000 0.623 138 A CB -0.609 18.380 19.000 -0.019 0.000 0.818 138 A HN 0.254 nan 8.150 nan 0.000 0.443 139 V N 0.233 120.090 119.914 -0.095 0.000 2.515 139 V HA -0.218 3.902 4.120 0.000 0.000 0.250 139 V C 2.487 178.487 176.094 -0.157 0.000 1.058 139 V CA 2.220 64.451 62.300 -0.114 0.000 1.064 139 V CB -0.614 31.140 31.823 -0.114 0.000 0.675 139 V HN 0.679 nan 8.190 nan 0.000 0.461 140 K N 0.063 120.318 120.400 -0.241 0.000 2.057 140 K HA -0.123 4.197 4.320 0.000 0.000 0.206 140 K C 2.064 178.594 176.600 -0.118 0.000 1.050 140 K CA 1.375 57.514 56.287 -0.246 0.000 0.935 140 K CB -0.057 32.228 32.500 -0.359 0.000 0.715 140 K HN 0.329 nan 8.250 nan 0.000 0.439 141 V N 1.279 121.146 119.914 -0.077 0.000 2.307 141 V HA -0.198 3.922 4.120 0.000 0.000 0.245 141 V C 2.426 178.528 176.094 0.014 0.000 1.045 141 V CA 1.960 64.257 62.300 -0.005 0.000 1.024 141 V CB -0.585 31.249 31.823 0.019 0.000 0.651 141 V HN 0.479 nan 8.190 nan 0.000 0.449 142 A N -0.155 122.658 122.820 -0.011 0.000 1.972 142 A HA -0.033 4.287 4.320 0.000 0.000 0.219 142 A C 2.270 179.843 177.584 -0.017 0.000 1.169 142 A CA 1.866 53.898 52.037 -0.009 0.000 0.635 142 A CB -0.552 18.433 19.000 -0.025 0.000 0.810 142 A HN 0.575 nan 8.150 nan 0.000 0.446 143 A N -0.920 121.878 122.820 -0.037 0.000 2.123 143 A HA 0.085 4.405 4.320 0.000 0.000 0.214 143 A C 0.896 178.464 177.584 -0.026 0.000 1.152 143 A CA 0.523 52.537 52.037 -0.038 0.000 0.728 143 A CB -0.175 18.789 19.000 -0.060 0.000 0.814 143 A HN 0.408 nan 8.150 nan 0.000 0.464 144 D N 0.633 121.025 120.400 -0.014 0.000 2.312 144 D HA 0.101 4.741 4.640 0.000 0.000 0.252 144 D C 1.180 177.489 176.300 0.015 0.000 1.150 144 D CA -0.062 53.941 54.000 0.005 0.000 0.870 144 D CB 1.013 41.831 40.800 0.030 0.000 1.153 144 D HN 0.471 nan 8.370 nan 0.000 0.457 145 K N 2.953 123.356 120.400 0.005 0.000 2.283 145 K HA -0.144 4.176 4.320 0.000 0.000 0.202 145 K C 1.315 177.910 176.600 -0.008 0.000 1.048 145 K CA 0.828 57.114 56.287 -0.002 0.000 0.948 145 K CB -0.040 32.456 32.500 -0.006 0.000 0.742 145 K HN 0.316 nan 8.250 nan 0.000 0.458 146 N N 0.563 119.266 118.700 0.005 0.000 2.515 146 N HA -0.020 4.720 4.740 0.000 0.000 0.185 146 N C 0.584 176.019 175.510 -0.124 0.000 1.109 146 N CA 0.233 53.266 53.050 -0.029 0.000 0.903 146 N CB 0.168 38.675 38.487 0.033 0.000 0.969 146 N HN 0.200 nan 8.380 nan 0.000 0.450 147 S N 0.209 115.887 115.700 -0.036 0.000 2.489 147 S HA 0.080 4.550 4.470 0.000 0.000 0.228 147 S C 0.461 175.012 174.600 -0.081 0.000 0.995 147 S CA 0.160 58.329 58.200 -0.052 0.000 0.934 147 S CB 0.139 63.402 63.200 0.105 0.000 0.771 147 S HN 0.304 nan 8.310 nan 0.000 0.522 148 R N 0.912 121.378 120.500 -0.057 0.000 2.623 148 R HA 0.317 4.657 4.340 0.000 0.000 0.271 148 R C 1.258 177.540 176.300 -0.031 0.000 1.043 148 R CA 0.711 56.794 56.100 -0.028 0.000 1.083 148 R CB -0.105 30.183 30.300 -0.019 0.000 0.974 148 R HN 0.287 nan 8.270 nan 0.000 0.436 149 G N 2.065 110.879 108.800 0.024 0.000 2.221 149 G HA2 -0.335 3.625 3.960 0.000 0.000 0.265 149 G HA3 -0.335 3.625 3.960 0.000 0.000 0.265 149 G C 0.437 175.407 174.900 0.115 0.000 1.041 149 G CA 0.346 45.495 45.100 0.082 0.000 0.807 149 G HN 0.684 nan 8.290 nan 0.000 0.502 150 R N -0.399 120.122 120.500 0.035 0.000 2.543 150 R HA 0.471 4.811 4.340 0.000 0.000 0.323 150 R C 1.376 177.549 176.300 -0.211 0.000 1.002 150 R CA 0.313 56.361 56.100 -0.086 0.000 1.106 150 R CB 0.686 30.909 30.300 -0.128 0.000 1.280 150 R HN 1.489 nan 8.270 nan 0.000 0.549 151 G N 0.837 109.560 108.800 -0.128 0.000 2.760 151 G HA2 -0.256 3.704 3.960 0.000 0.000 0.246 151 G HA3 -0.256 3.704 3.960 0.000 0.000 0.246 151 G C -0.364 174.551 174.900 0.024 0.000 1.359 151 G CA -0.766 44.268 45.100 -0.109 0.000 0.861 151 G HN 0.004 nan 8.290 nan 0.000 0.541 152 V N 0.915 120.867 119.914 0.063 0.000 2.572 152 V HA 0.422 4.542 4.120 0.000 0.000 0.291 152 V C 1.121 177.277 176.094 0.102 0.000 1.039 152 V CA 0.273 62.644 62.300 0.119 0.000 1.055 152 V CB 0.702 32.618 31.823 0.155 0.000 0.969 152 V HN 0.635 nan 8.190 nan 0.000 0.482 153 L N 5.299 126.608 121.223 0.143 0.000 2.331 153 L HA 0.687 5.027 4.340 0.000 0.000 0.275 153 L C -0.623 176.332 176.870 0.142 0.000 1.022 153 L CA -0.851 54.066 54.840 0.128 0.000 0.812 153 L CB 1.975 44.112 42.059 0.130 0.000 1.257 153 L HN 0.304 nan 8.230 nan 0.000 0.435 154 V N 2.954 122.922 119.914 0.090 0.000 2.407 154 V HA 0.362 4.482 4.120 0.000 0.000 0.291 154 V C -0.301 175.798 176.094 0.007 0.000 1.018 154 V CA -0.568 61.754 62.300 0.035 0.000 0.842 154 V CB 1.993 33.783 31.823 -0.054 0.000 0.996 154 V HN 0.428 nan 8.190 nan 0.000 0.426 155 V N 7.170 127.078 119.914 -0.009 0.000 2.350 155 V HA 0.645 4.765 4.120 0.000 0.000 0.285 155 V C -0.522 175.542 176.094 -0.050 0.000 1.014 155 V CA -0.299 61.986 62.300 -0.024 0.000 0.831 155 V CB 1.351 33.170 31.823 -0.007 0.000 1.000 155 V HN 0.665 nan 8.190 nan 0.000 0.433 156 L N 3.402 124.593 121.223 -0.054 0.000 2.466 156 L HA 0.575 4.915 4.340 0.000 0.000 0.258 156 L C 0.270 177.134 176.870 -0.010 0.000 0.973 156 L CA -0.574 54.251 54.840 -0.025 0.000 0.826 156 L CB 1.730 43.771 42.059 -0.030 0.000 1.372 156 L HN 0.547 nan 8.230 nan 0.000 0.409 157 N N 1.902 120.609 118.700 0.010 0.000 2.727 157 N HA -0.235 4.505 4.740 0.000 0.000 0.249 157 N C -0.168 175.310 175.510 -0.054 0.000 1.048 157 N CA 1.238 54.288 53.050 -0.002 0.000 0.714 157 N CB -0.799 37.704 38.487 0.027 0.000 0.959 157 N HN 0.804 nan 8.380 nan 0.000 0.544 158 D N -3.096 117.275 120.400 -0.049 0.000 3.046 158 D HA -0.224 4.416 4.640 0.000 0.000 0.210 158 D C -0.381 175.830 176.300 -0.148 0.000 1.124 158 D CA 1.121 55.080 54.000 -0.068 0.000 0.986 158 D CB -0.511 40.258 40.800 -0.051 0.000 1.118 158 D HN 0.513 nan 8.370 nan 0.000 0.416 159 R N 0.156 120.527 120.500 -0.214 0.000 2.604 159 R HA 0.681 5.021 4.340 0.000 0.000 0.287 159 R C 0.543 176.735 176.300 -0.181 0.000 0.970 159 R CA -0.680 55.189 56.100 -0.385 0.000 0.946 159 R CB 0.961 30.755 30.300 -0.844 0.000 1.127 159 R HN 0.090 nan 8.270 nan 0.000 0.473 160 I N 1.429 121.934 120.570 -0.107 0.000 2.502 160 I HA 0.303 4.473 4.170 0.000 0.000 0.276 160 I C 0.637 176.869 176.117 0.191 0.000 1.057 160 I CA -0.570 60.749 61.300 0.030 0.000 1.163 160 I CB 1.692 39.678 38.000 -0.023 0.000 1.288 160 I HN 0.530 nan 8.210 nan 0.000 0.479 161 G N 2.783 111.730 108.800 0.244 0.000 2.451 161 G HA2 0.373 4.333 3.960 0.000 0.000 0.303 161 G HA3 0.373 4.333 3.960 0.000 0.000 0.303 161 G C -0.429 174.584 174.900 0.189 0.000 1.166 161 G CA -0.328 44.959 45.100 0.311 0.000 0.884 161 G HN 0.435 nan 8.290 nan 0.000 0.514 162 S N -0.088 115.722 115.700 0.183 0.000 2.545 162 S HA 0.406 4.876 4.470 0.000 0.000 0.275 162 S C 1.629 176.245 174.600 0.027 0.000 1.299 162 S CA 0.130 58.387 58.200 0.094 0.000 1.048 162 S CB 1.020 64.280 63.200 0.100 0.000 0.938 162 S HN 1.047 nan 8.310 nan 0.000 0.496 163 A N 4.655 127.470 122.820 -0.008 0.000 2.076 163 A HA -0.081 4.239 4.320 0.000 0.000 0.220 163 A C 2.045 179.587 177.584 -0.070 0.000 1.160 163 A CA 1.683 53.707 52.037 -0.020 0.000 0.653 163 A CB -0.496 18.510 19.000 0.011 0.000 0.801 163 A HN 0.837 nan 8.150 nan 0.000 0.455 164 R N -1.434 118.940 120.500 -0.211 0.000 2.153 164 R HA 0.055 4.395 4.340 0.000 0.000 0.218 164 R C 0.892 176.785 176.300 -0.678 0.000 1.072 164 R CA 1.688 57.453 56.100 -0.558 0.000 0.990 164 R CB -0.445 29.404 30.300 -0.751 0.000 0.889 164 R HN 0.467 nan 8.270 nan 0.000 0.452 165 F N -1.317 118.581 119.950 -0.087 0.000 2.619 165 F HA 0.358 4.885 4.527 0.000 0.000 0.281 165 F C 0.604 176.372 175.800 -0.054 0.000 1.065 165 F CA -0.975 56.974 58.000 -0.084 0.000 1.304 165 F CB -0.414 38.546 39.000 -0.066 0.000 1.059 165 F HN -0.179 nan 8.300 nan 0.000 0.648 166 I N 1.646 122.315 120.570 0.165 0.000 2.775 166 I HA 0.185 4.355 4.170 0.000 0.000 0.290 166 I C 0.424 176.650 176.117 0.182 0.000 1.203 166 I CA 0.207 61.612 61.300 0.175 0.000 1.433 166 I CB 0.070 38.194 38.000 0.207 0.000 1.354 166 I HN 0.236 nan 8.210 nan 0.000 0.579 167 S N 5.804 121.634 115.700 0.216 0.000 2.596 167 S HA 0.450 4.920 4.470 0.000 0.000 0.270 167 S C -0.735 173.845 174.600 -0.033 0.000 1.155 167 S CA -1.204 57.091 58.200 0.158 0.000 0.827 167 S CB 1.057 64.282 63.200 0.043 0.000 1.130 167 S HN 0.597 nan 8.310 nan 0.000 0.467 168 K N 1.390 121.609 120.400 -0.300 0.000 2.315 168 K HA 0.261 4.581 4.320 0.000 0.000 0.291 168 K C 1.140 177.542 176.600 -0.330 0.000 1.074 168 K CA 0.338 56.178 56.287 -0.744 0.000 0.936 168 K CB 0.092 32.179 32.500 -0.687 0.000 1.049 168 K HN 0.819 nan 8.250 nan 0.000 0.471 169 T N 0.494 114.887 114.554 -0.268 0.000 3.051 169 T HA 0.025 4.375 4.350 0.000 0.000 0.255 169 T C 0.633 175.264 174.700 -0.116 0.000 1.085 169 T CA -0.015 62.004 62.100 -0.136 0.000 1.109 169 T CB 0.072 68.891 68.868 -0.083 0.000 0.921 169 T HN 0.391 nan 8.240 nan 0.000 0.488 170 N N 0.016 118.628 118.700 -0.146 0.000 2.269 170 N HA 0.575 5.314 4.740 0.000 0.000 0.304 170 N C 0.881 176.325 175.510 -0.110 0.000 1.072 170 N CA 0.059 53.049 53.050 -0.099 0.000 0.802 170 N CB 2.166 40.613 38.487 -0.068 0.000 1.348 170 N HN 0.106 nan 8.380 nan 0.000 0.484 171 A N 1.784 124.561 122.820 -0.073 0.000 1.969 171 A HA 0.006 4.326 4.320 0.000 0.000 0.218 171 A C 1.157 178.715 177.584 -0.042 0.000 1.169 171 A CA 1.482 53.483 52.037 -0.060 0.000 0.635 171 A CB 0.023 18.996 19.000 -0.045 0.000 0.810 171 A HN 0.613 nan 8.150 nan 0.000 0.445 172 S N -1.468 114.212 115.700 -0.032 0.000 2.817 172 S HA 0.121 4.591 4.470 0.000 0.000 0.262 172 S C 0.482 175.082 174.600 -0.000 0.000 1.051 172 S CA 0.212 58.405 58.200 -0.011 0.000 1.185 172 S CB 0.330 63.525 63.200 -0.008 0.000 1.152 172 S HN 0.748 nan 8.310 nan 0.000 0.653 173 T N -0.025 114.524 114.554 -0.007 0.000 2.918 173 T HA 0.587 4.937 4.350 0.000 0.000 0.283 173 T C 1.247 175.967 174.700 0.034 0.000 1.001 173 T CA -0.734 61.372 62.100 0.010 0.000 1.041 173 T CB 0.719 69.590 68.868 0.004 0.000 1.028 173 T HN 0.019 nan 8.240 nan 0.000 0.511 174 L N 0.642 121.894 121.223 0.047 0.000 2.109 174 L HA 0.019 4.359 4.340 0.000 0.000 0.207 174 L C 2.107 179.039 176.870 0.104 0.000 1.086 174 L CA 1.270 56.155 54.840 0.075 0.000 0.760 174 L CB -0.421 41.671 42.059 0.056 0.000 0.910 174 L HN 0.820 nan 8.230 nan 0.000 0.437 175 D N -1.765 118.682 120.400 0.079 0.000 2.336 175 D HA -0.102 4.538 4.640 0.000 0.000 0.228 175 D C 1.676 178.039 176.300 0.106 0.000 1.120 175 D CA 0.413 54.473 54.000 0.101 0.000 0.839 175 D CB -0.038 40.806 40.800 0.074 0.000 0.932 175 D HN 0.042 nan 8.370 nan 0.000 0.509 176 T N -0.259 114.330 114.554 0.057 0.000 2.737 176 T HA -0.167 4.183 4.350 0.000 0.000 0.269 176 T C 0.340 174.955 174.700 -0.141 0.000 1.040 176 T CA 0.677 62.724 62.100 -0.089 0.000 1.142 176 T CB -0.554 68.174 68.868 -0.233 0.000 0.861 176 T HN 0.108 nan 8.240 nan 0.000 0.456 177 F N 2.814 122.822 119.950 0.096 0.000 2.462 177 F HA 0.417 4.944 4.527 0.000 0.000 0.360 177 F C 0.769 176.693 175.800 0.205 0.000 1.134 177 F CA -0.164 57.912 58.000 0.126 0.000 1.148 177 F CB 0.343 39.420 39.000 0.128 0.000 1.147 177 F HN 0.031 nan 8.300 nan 0.000 0.550 178 K N 1.804 122.327 120.400 0.204 0.000 2.399 178 K HA 0.928 5.248 4.320 0.000 0.000 0.260 178 K C -1.132 175.431 176.600 -0.062 0.000 1.049 178 K CA -1.477 54.851 56.287 0.068 0.000 0.890 178 K CB 2.255 34.775 32.500 0.033 0.000 1.430 178 K HN 0.334 nan 8.250 nan 0.000 0.459 179 A N 1.630 124.315 122.820 -0.225 0.000 3.124 179 A HA 0.280 4.600 4.320 0.000 0.000 0.295 179 A C -2.287 175.164 177.584 -0.221 0.000 1.199 179 A CA -1.015 50.912 52.037 -0.182 0.000 0.845 179 A CB 0.285 19.182 19.000 -0.172 0.000 1.381 179 A HN 0.418 nan 8.150 nan 0.000 0.537 180 P HA -0.234 nan 4.420 nan 0.000 0.218 180 P C 0.881 178.097 177.300 -0.141 0.000 1.154 180 P CA 1.592 64.618 63.100 -0.124 0.000 0.872 180 P CB 0.382 32.033 31.700 -0.081 0.000 0.790 181 E N -0.722 119.380 120.200 -0.162 0.000 2.385 181 E HA -0.055 4.295 4.350 0.000 0.000 0.194 181 E C 1.304 177.744 176.600 -0.267 0.000 1.013 181 E CA 0.762 57.053 56.400 -0.181 0.000 0.866 181 E CB 0.063 29.666 29.700 -0.161 0.000 0.832 181 E HN 0.427 nan 8.360 nan 0.000 0.500 182 E N -0.653 119.336 120.200 -0.352 0.000 2.485 182 E HA 0.252 4.603 4.350 0.000 0.000 0.213 182 E C 0.892 177.317 176.600 -0.293 0.000 0.923 182 E CA 0.464 56.592 56.400 -0.454 0.000 1.054 182 E CB 0.860 29.968 29.700 -0.987 0.000 1.077 182 E HN 0.177 nan 8.360 nan 0.000 0.509 183 G N 0.526 109.143 108.800 -0.306 0.000 2.552 183 G HA2 -0.310 3.650 3.960 0.000 0.000 0.265 183 G HA3 -0.310 3.650 3.960 0.000 0.000 0.265 183 G C -0.671 173.963 174.900 -0.442 0.000 1.234 183 G CA 0.079 44.963 45.100 -0.360 0.000 0.944 183 G HN 0.168 nan 8.290 nan 0.000 0.568 184 Y N -0.755 119.569 120.300 0.040 0.000 2.509 184 Y HA 0.632 5.182 4.550 -0.000 0.000 0.341 184 Y C 1.557 177.509 175.900 0.086 0.000 1.038 184 Y CA -0.938 57.204 58.100 0.069 0.000 1.089 184 Y CB 1.628 40.118 38.460 0.051 0.000 1.241 184 Y HN 0.375 nan 8.280 nan 0.000 0.468 185 L N 1.224 122.621 121.223 0.289 0.000 2.093 185 L HA 0.122 4.462 4.340 0.000 0.000 0.208 185 L C 1.024 178.051 176.870 0.263 0.000 1.085 185 L CA 1.257 56.260 54.840 0.272 0.000 0.755 185 L CB -0.284 41.959 42.059 0.306 0.000 0.904 185 L HN 0.841 nan 8.230 nan 0.000 0.435 186 G N -1.306 107.572 108.800 0.130 0.000 2.608 186 G HA2 0.525 4.485 3.960 0.000 0.000 0.291 186 G HA3 0.525 4.485 3.960 0.000 0.000 0.291 186 G C -1.703 173.130 174.900 -0.111 0.000 1.425 186 G CA 0.043 45.090 45.100 -0.087 0.000 0.787 186 G HN -0.119 nan 8.290 nan 0.000 0.484 187 V N -2.492 117.352 119.914 -0.117 0.000 3.102 187 V HA 0.837 4.957 4.120 0.000 0.000 0.312 187 V C -0.706 175.368 176.094 -0.035 0.000 1.135 187 V CA -1.261 60.982 62.300 -0.094 0.000 1.022 187 V CB 1.962 33.741 31.823 -0.072 0.000 1.056 187 V HN 0.760 nan 8.190 nan 0.000 0.436 188 I N 3.547 124.102 120.570 -0.026 0.000 2.405 188 I HA 0.521 4.691 4.170 0.000 0.000 0.280 188 I C -1.137 175.021 176.117 0.068 0.000 1.027 188 I CA -0.291 61.023 61.300 0.024 0.000 1.161 188 I CB 1.409 39.407 38.000 -0.004 0.000 1.300 188 I HN 0.384 nan 8.210 nan 0.000 0.463 189 I N 4.677 125.342 120.570 0.158 0.000 2.466 189 I HA 0.352 4.522 4.170 0.000 0.000 0.289 189 I C 0.934 177.147 176.117 0.160 0.000 1.026 189 I CA -0.516 60.862 61.300 0.129 0.000 1.078 189 I CB 1.335 39.377 38.000 0.069 0.000 1.249 189 I HN 0.822 nan 8.210 nan 0.000 0.429 190 G N 5.164 114.020 108.800 0.094 0.000 2.338 190 G HA2 -0.279 3.681 3.960 0.000 0.000 0.296 190 G HA3 -0.279 3.681 3.960 0.000 0.000 0.296 190 G C 0.480 175.431 174.900 0.086 0.000 1.040 190 G CA 0.779 45.928 45.100 0.081 0.000 1.004 190 G HN 0.940 nan 8.290 nan 0.000 0.509 191 D N -2.103 118.356 120.400 0.099 0.000 2.723 191 D HA -0.169 4.471 4.640 0.000 0.000 0.236 191 D C 0.355 176.687 176.300 0.054 0.000 1.138 191 D CA 2.265 56.336 54.000 0.117 0.000 0.676 191 D CB -0.708 40.165 40.800 0.122 0.000 1.069 191 D HN 1.029 nan 8.370 nan 0.000 0.430 192 K N -0.218 120.200 120.400 0.029 0.000 2.508 192 K HA 0.721 5.041 4.320 0.000 0.000 0.260 192 K C -1.024 175.480 176.600 -0.160 0.000 0.949 192 K CA -0.762 55.464 56.287 -0.101 0.000 0.834 192 K CB 1.351 33.766 32.500 -0.143 0.000 1.365 192 K HN 0.098 nan 8.250 nan 0.000 0.437 193 I N 3.853 124.241 120.570 -0.303 0.000 2.378 193 I HA 0.345 4.515 4.170 0.000 0.000 0.291 193 I C -1.082 174.787 176.117 -0.413 0.000 0.992 193 I CA -0.873 60.265 61.300 -0.270 0.000 1.154 193 I CB 1.139 39.027 38.000 -0.185 0.000 1.315 193 I HN 0.533 nan 8.210 nan 0.000 0.448 194 Y N 5.549 125.746 120.300 -0.172 0.000 2.345 194 Y HA 0.416 4.966 4.550 0.000 0.000 0.331 194 Y C -0.660 175.134 175.900 -0.177 0.000 0.959 194 Y CA -0.683 57.358 58.100 -0.099 0.000 1.204 194 Y CB 1.031 39.461 38.460 -0.051 0.000 1.135 194 Y HN 0.361 nan 8.280 nan 0.000 0.477 195 Y N 2.985 123.368 120.300 0.138 0.000 2.313 195 Y HA 0.194 4.744 4.550 0.000 0.000 0.332 195 Y C 1.077 177.044 175.900 0.110 0.000 1.071 195 Y CA -0.079 58.085 58.100 0.106 0.000 1.169 195 Y CB 1.280 39.780 38.460 0.066 0.000 1.192 195 Y HN 0.618 nan 8.280 nan 0.000 0.487 196 Q N 1.145 121.092 119.800 0.245 0.000 2.511 196 Q HA 0.115 4.455 4.340 0.000 0.000 0.236 196 Q C 0.380 176.469 176.000 0.148 0.000 0.893 196 Q CA 0.741 56.644 55.803 0.167 0.000 0.947 196 Q CB 0.687 29.500 28.738 0.124 0.000 1.110 196 Q HN 0.773 nan 8.270 nan 0.000 0.591 197 T N -1.265 113.391 114.554 0.169 0.000 2.887 197 T HA 0.756 5.106 4.350 0.000 0.000 0.292 197 T C -0.512 174.270 174.700 0.137 0.000 1.087 197 T CA -0.899 61.279 62.100 0.130 0.000 1.009 197 T CB 2.653 71.583 68.868 0.103 0.000 1.203 197 T HN -0.093 nan 8.240 nan 0.000 0.518 198 R N 0.137 120.696 120.500 0.100 0.000 2.750 198 R HA 0.552 4.892 4.340 0.000 0.000 0.281 198 R C -1.142 175.214 176.300 0.094 0.000 0.972 198 R CA -1.087 55.059 56.100 0.076 0.000 0.912 198 R CB 1.933 32.263 30.300 0.049 0.000 1.187 198 R HN 0.583 nan 8.270 nan 0.000 0.464 199 L N 2.431 123.691 121.223 0.061 0.000 2.500 199 L HA 0.053 4.393 4.340 0.000 0.000 0.272 199 L C 0.105 177.036 176.870 0.101 0.000 1.149 199 L CA 0.623 55.512 54.840 0.081 0.000 0.897 199 L CB 0.275 42.277 42.059 -0.095 0.000 1.178 199 L HN 0.520 nan 8.230 nan 0.000 0.473 200 D N 4.208 124.698 120.400 0.151 0.000 3.072 200 D HA 0.181 4.821 4.640 0.000 0.000 0.250 200 D C -0.526 175.843 176.300 0.115 0.000 1.304 200 D CA 0.111 54.185 54.000 0.123 0.000 0.861 200 D CB -0.007 40.860 40.800 0.113 0.000 1.062 200 D HN 0.330 nan 8.370 nan 0.000 0.481 201 K N -0.658 119.807 120.400 0.108 0.000 2.444 201 K HA 0.388 4.708 4.320 0.000 0.000 0.252 201 K C -0.738 175.899 176.600 0.063 0.000 0.993 201 K CA -1.046 55.276 56.287 0.060 0.000 0.847 201 K CB 1.891 34.412 32.500 0.035 0.000 1.340 201 K HN -0.225 nan 8.250 nan 0.000 0.446 202 V N 2.906 122.736 119.914 -0.140 0.000 2.508 202 V HA 0.151 4.271 4.120 0.000 0.000 0.281 202 V C -0.024 176.030 176.094 -0.066 0.000 1.041 202 V CA 0.040 62.173 62.300 -0.278 0.000 1.016 202 V CB -0.425 30.928 31.823 -0.783 0.000 0.984 202 V HN 0.902 nan 8.190 nan 0.000 0.478 203 H N 0.821 119.866 119.070 -0.042 0.000 2.990 203 H HA 0.674 5.230 4.556 0.000 0.000 0.343 203 H C 0.609 175.961 175.328 0.041 0.000 1.270 203 H CA -0.162 55.908 56.048 0.037 0.000 1.118 203 H CB 1.009 30.782 29.762 0.018 0.000 1.861 203 H HN 0.696 nan 8.280 nan 0.000 0.544 204 T N -2.166 112.464 114.554 0.126 0.000 6.609 204 T HA -0.412 3.938 4.350 0.000 0.000 0.204 204 T C 1.597 176.281 174.700 -0.027 0.000 1.650 204 T CA 2.741 64.878 62.100 0.061 0.000 1.250 204 T CB -2.322 66.630 68.868 0.140 0.000 1.462 204 T HN 0.862 nan 8.240 nan 0.000 0.418 205 T N 1.455 115.972 114.554 -0.062 0.000 2.680 205 T HA -0.193 4.157 4.350 0.000 0.000 0.268 205 T C 1.926 176.578 174.700 -0.080 0.000 1.033 205 T CA 2.153 64.214 62.100 -0.065 0.000 1.152 205 T CB -0.439 68.389 68.868 -0.066 0.000 0.859 205 T HN 0.640 nan 8.240 nan 0.000 0.452 206 R N 0.985 121.401 120.500 -0.140 0.000 2.356 206 R HA 0.228 4.568 4.340 0.000 0.000 0.234 206 R C 0.619 176.893 176.300 -0.044 0.000 0.929 206 R CA -0.171 55.863 56.100 -0.110 0.000 1.084 206 R CB 0.100 30.303 30.300 -0.162 0.000 1.105 206 R HN 0.176 nan 8.270 nan 0.000 0.515 207 S N -0.667 115.047 115.700 0.022 0.000 2.601 207 S HA 0.099 4.569 4.470 0.000 0.000 0.271 207 S C 1.265 175.894 174.600 0.049 0.000 1.305 207 S CA -0.535 57.775 58.200 0.183 0.000 1.022 207 S CB 1.622 64.981 63.200 0.265 0.000 0.940 207 S HN 0.182 nan 8.310 nan 0.000 0.525 208 V N 1.935 121.816 119.914 -0.055 0.000 3.590 208 V HA 0.446 4.566 4.120 0.000 0.000 0.265 208 V C 0.131 175.993 176.094 -0.386 0.000 1.239 208 V CA 0.068 62.220 62.300 -0.247 0.000 1.117 208 V CB -0.985 30.665 31.823 -0.289 0.000 0.818 208 V HN 0.641 nan 8.190 nan 0.000 0.451 209 F N 2.563 122.386 119.950 -0.212 0.000 2.472 209 F HA 0.615 5.142 4.527 0.000 0.000 0.364 209 F C 0.275 175.952 175.800 -0.205 0.000 1.090 209 F CA -0.280 57.546 58.000 -0.290 0.000 1.188 209 F CB 0.422 39.150 39.000 -0.454 0.000 1.105 209 F HN 0.086 nan 8.300 nan 0.000 0.536 210 D N 2.308 122.702 120.400 -0.009 0.000 2.757 210 D HA 0.384 5.024 4.640 0.000 0.000 0.249 210 D C -0.406 175.881 176.300 -0.022 0.000 1.168 210 D CA -0.524 53.460 54.000 -0.025 0.000 0.870 210 D CB 1.928 42.711 40.800 -0.029 0.000 1.411 210 D HN 0.276 nan 8.370 nan 0.000 0.525 211 V N 1.524 121.426 119.914 -0.020 0.000 2.940 211 V HA 0.288 4.408 4.120 0.000 0.000 0.366 211 V C 1.157 177.267 176.094 0.027 0.000 1.353 211 V CA -0.196 62.108 62.300 0.008 0.000 1.232 211 V CB -0.014 31.827 31.823 0.029 0.000 1.278 211 V HN 0.467 nan 8.190 nan 0.000 0.546 212 T N 1.389 115.951 114.554 0.014 0.000 2.777 212 T HA -0.050 4.300 4.350 0.000 0.000 0.266 212 T C 1.281 175.992 174.700 0.018 0.000 1.040 212 T CA 2.069 64.180 62.100 0.017 0.000 1.141 212 T CB -0.230 68.643 68.868 0.008 0.000 0.868 212 T HN 0.577 nan 8.240 nan 0.000 0.444 213 N N 1.057 119.765 118.700 0.014 0.000 2.275 213 N HA 0.226 4.966 4.740 0.000 0.000 0.236 213 N C -0.894 174.627 175.510 0.018 0.000 1.154 213 N CA -0.033 53.025 53.050 0.014 0.000 0.866 213 N CB 0.752 39.244 38.487 0.009 0.000 1.093 213 N HN 0.189 nan 8.380 nan 0.000 0.515 214 V N 1.129 121.058 119.914 0.025 0.000 2.407 214 V HA 0.167 4.287 4.120 0.000 0.000 0.278 214 V C 0.568 176.683 176.094 0.036 0.000 1.037 214 V CA -0.332 61.986 62.300 0.030 0.000 0.900 214 V CB 1.803 33.648 31.823 0.036 0.000 0.983 214 V HN 0.021 nan 8.190 nan 0.000 0.459 215 D N 2.574 122.992 120.400 0.030 0.000 2.262 215 D HA 0.132 4.772 4.640 0.000 0.000 0.212 215 D C 0.688 177.006 176.300 0.029 0.000 0.964 215 D CA 0.868 54.884 54.000 0.027 0.000 0.875 215 D CB 0.516 41.328 40.800 0.020 0.000 0.996 215 D HN 0.477 nan 8.370 nan 0.000 0.497 216 K N 0.268 120.686 120.400 0.031 0.000 2.535 216 K HA 0.391 4.711 4.320 0.000 0.000 0.251 216 K C -1.398 175.225 176.600 0.039 0.000 0.942 216 K CA -0.501 55.805 56.287 0.032 0.000 0.798 216 K CB 1.666 34.181 32.500 0.025 0.000 1.267 216 K HN -0.151 nan 8.250 nan 0.000 0.434 217 L N 4.309 125.560 121.223 0.046 0.000 2.357 217 L HA 0.471 4.811 4.340 0.000 0.000 0.273 217 L C -1.951 174.944 176.870 0.043 0.000 1.080 217 L CA -2.135 52.737 54.840 0.053 0.000 0.803 217 L CB 0.920 43.031 42.059 0.085 0.000 1.174 217 L HN 0.538 nan 8.230 nan 0.000 0.443 218 P HA 0.095 nan 4.420 nan 0.000 0.268 218 P C -0.839 176.487 177.300 0.043 0.000 1.205 218 P CA -0.299 62.826 63.100 0.040 0.000 0.771 218 P CB 0.633 32.356 31.700 0.039 0.000 0.858 219 A N 2.846 125.692 122.820 0.044 0.000 2.409 219 A HA 0.443 4.763 4.320 0.000 0.000 0.262 219 A C -0.333 177.280 177.584 0.050 0.000 1.113 219 A CA -0.127 51.936 52.037 0.043 0.000 0.790 219 A CB 0.011 19.037 19.000 0.043 0.000 1.046 219 A HN 0.380 nan 8.150 nan 0.000 0.496 220 V N 4.247 124.190 119.914 0.049 0.000 2.525 220 V HA 0.298 4.418 4.120 0.000 0.000 0.299 220 V C -0.921 175.203 176.094 0.050 0.000 1.034 220 V CA -0.844 61.491 62.300 0.058 0.000 0.863 220 V CB 1.760 33.624 31.823 0.069 0.000 0.999 220 V HN 0.934 nan 8.190 nan 0.000 0.423 221 D N 3.632 124.060 120.400 0.048 0.000 2.277 221 D HA 0.628 5.268 4.640 0.000 0.000 0.250 221 D C -0.378 175.949 176.300 0.045 0.000 1.032 221 D CA -0.168 53.852 54.000 0.033 0.000 0.947 221 D CB 2.314 43.122 40.800 0.013 0.000 1.159 221 D HN 0.344 nan 8.370 nan 0.000 0.460 222 I N 1.640 122.234 120.570 0.040 0.000 2.410 222 I HA 0.330 4.500 4.170 0.000 0.000 0.286 222 I C -0.346 175.804 176.117 0.056 0.000 1.009 222 I CA -0.555 60.781 61.300 0.060 0.000 1.111 222 I CB 1.326 39.367 38.000 0.067 0.000 1.262 222 I HN 0.051 nan 8.210 nan 0.000 0.443 223 I N 5.998 126.607 120.570 0.065 0.000 2.377 223 I HA 0.280 4.450 4.170 0.000 0.000 0.293 223 I C -0.600 175.632 176.117 0.192 0.000 0.987 223 I CA -0.805 60.529 61.300 0.057 0.000 1.185 223 I CB 1.520 39.393 38.000 -0.212 0.000 1.341 223 I HN 0.436 nan 8.210 nan 0.000 0.455 224 Y N 4.144 124.509 120.300 0.109 0.000 2.304 224 Y HA 0.506 5.056 4.550 -0.000 0.000 0.327 224 Y C 0.712 176.764 175.900 0.254 0.000 1.209 224 Y CA -0.080 58.104 58.100 0.140 0.000 1.299 224 Y CB 1.470 40.028 38.460 0.164 0.000 1.249 224 Y HN 0.556 nan 8.280 nan 0.000 0.519 225 G N 4.624 113.281 108.800 -0.238 0.000 2.368 225 G HA2 0.511 4.471 3.960 0.000 0.000 0.320 225 G HA3 0.511 4.471 3.960 0.000 0.000 0.320 225 G C -2.038 172.940 174.900 0.131 0.000 1.158 225 G CA -0.355 44.711 45.100 -0.057 0.000 0.912 225 G HN 0.719 nan 8.290 nan 0.000 0.456 226 Y N -1.452 118.905 120.300 0.095 0.000 2.818 226 Y HA 0.512 5.062 4.550 -0.000 0.000 0.341 226 Y C -0.341 175.611 175.900 0.088 0.000 1.283 226 Y CA -1.596 56.569 58.100 0.108 0.000 1.075 226 Y CB 0.565 39.146 38.460 0.202 0.000 1.370 226 Y HN 0.462 nan 8.280 nan 0.000 0.448 227 Q N 1.355 121.294 119.800 0.231 0.000 2.311 227 Q HA 0.201 4.541 4.340 0.000 0.000 0.272 227 Q C -0.987 175.072 176.000 0.098 0.000 1.012 227 Q CA 0.949 56.822 55.803 0.116 0.000 0.891 227 Q CB 0.076 28.889 28.738 0.125 0.000 1.201 227 Q HN 0.701 nan 8.270 nan 0.000 0.391 228 D N 1.181 121.577 120.400 -0.007 0.000 2.907 228 D HA -0.132 4.508 4.640 0.000 0.000 0.226 228 D C -0.985 175.229 176.300 -0.144 0.000 1.141 228 D CA 1.163 55.151 54.000 -0.019 0.000 0.779 228 D CB -1.164 39.678 40.800 0.071 0.000 1.095 228 D HN 0.684 nan 8.370 nan 0.000 0.430 229 D N -0.083 120.074 120.400 -0.406 0.000 2.401 229 D HA 0.208 4.848 4.640 0.000 0.000 0.254 229 D C -2.206 173.906 176.300 -0.312 0.000 1.192 229 D CA -1.322 52.269 54.000 -0.682 0.000 0.885 229 D CB 0.454 40.768 40.800 -0.810 0.000 1.147 229 D HN 0.077 nan 8.370 nan 0.000 0.478 230 P HA -0.008 nan 4.420 nan 0.000 0.265 230 P C 0.436 177.534 177.300 -0.336 0.000 1.193 230 P CA 0.003 62.810 63.100 -0.489 0.000 0.765 230 P CB 1.033 32.073 31.700 -1.099 0.000 0.823 231 E N 2.832 122.917 120.200 -0.192 0.000 2.285 231 E HA -0.173 4.177 4.350 0.000 0.000 0.194 231 E C 1.168 177.844 176.600 0.128 0.000 0.997 231 E CA 0.547 56.962 56.400 0.024 0.000 0.845 231 E CB -0.295 29.407 29.700 0.004 0.000 0.782 231 E HN 0.552 nan 8.360 nan 0.000 0.491 232 Y N -1.288 119.091 120.300 0.132 0.000 2.571 232 Y HA 0.014 4.564 4.550 -0.000 0.000 0.294 232 Y C 1.830 177.789 175.900 0.098 0.000 1.141 232 Y CA 0.233 58.398 58.100 0.107 0.000 1.308 232 Y CB -0.355 38.148 38.460 0.072 0.000 1.002 232 Y HN 0.003 nan 8.280 nan 0.000 0.551 233 M N -0.317 119.287 119.600 0.007 0.000 2.229 233 M HA -0.144 4.336 4.480 0.000 0.000 0.264 233 M C 1.378 177.625 176.300 -0.088 0.000 1.063 233 M CA 1.418 56.688 55.300 -0.049 0.000 1.114 233 M CB -1.226 31.234 32.600 -0.233 0.000 1.387 233 M HN 0.451 nan 8.290 nan 0.000 0.420 234 Y N 0.649 120.968 120.300 0.032 0.000 2.314 234 Y HA -0.154 4.396 4.550 -0.000 0.000 0.293 234 Y C 2.187 178.124 175.900 0.063 0.000 1.129 234 Y CA 0.811 58.931 58.100 0.032 0.000 1.201 234 Y CB -0.605 37.846 38.460 -0.014 0.000 0.999 234 Y HN 0.270 nan 8.280 nan 0.000 0.541 235 D N 0.020 120.559 120.400 0.233 0.000 2.144 235 D HA -0.156 4.484 4.640 0.000 0.000 0.199 235 D C 2.235 178.633 176.300 0.164 0.000 0.984 235 D CA 1.419 55.525 54.000 0.177 0.000 0.834 235 D CB -0.448 40.459 40.800 0.179 0.000 0.955 235 D HN 0.341 nan 8.370 nan 0.000 0.465 236 A N 0.300 123.228 122.820 0.181 0.000 2.015 236 A HA -0.077 4.243 4.320 0.000 0.000 0.219 236 A C 2.375 180.108 177.584 0.248 0.000 1.163 236 A CA 1.311 53.478 52.037 0.217 0.000 0.646 236 A CB -0.222 18.884 19.000 0.176 0.000 0.806 236 A HN 0.125 nan 8.150 nan 0.000 0.448 237 S N -0.311 115.479 115.700 0.150 0.000 2.395 237 S HA 0.031 4.501 4.470 0.000 0.000 0.225 237 S C 1.732 176.418 174.600 0.144 0.000 1.027 237 S CA 1.022 59.297 58.200 0.126 0.000 0.965 237 S CB -0.339 62.904 63.200 0.072 0.000 0.812 237 S HN 0.565 nan 8.310 nan 0.000 0.482 238 I N 1.582 122.233 120.570 0.134 0.000 2.286 238 I HA -0.146 4.024 4.170 0.000 0.000 0.245 238 I C 2.488 178.651 176.117 0.077 0.000 1.104 238 I CA 1.052 62.412 61.300 0.101 0.000 1.397 238 I CB -0.244 37.810 38.000 0.090 0.000 1.072 238 I HN 0.220 nan 8.210 nan 0.000 0.417 239 K N 0.780 121.226 120.400 0.076 0.000 2.057 239 K HA -0.212 4.108 4.320 0.000 0.000 0.207 239 K C 1.632 178.159 176.600 -0.122 0.000 1.049 239 K CA 1.721 57.989 56.287 -0.032 0.000 0.931 239 K CB -0.098 32.362 32.500 -0.068 0.000 0.714 239 K HN 0.392 nan 8.250 nan 0.000 0.440 240 H N -0.945 118.145 119.070 0.035 0.000 2.533 240 H HA 0.207 4.763 4.556 0.000 0.000 0.271 240 H C 0.370 175.716 175.328 0.030 0.000 1.000 240 H CA 0.566 56.632 56.048 0.030 0.000 1.149 240 H CB 0.527 30.306 29.762 0.028 0.000 1.375 240 H HN 0.474 nan 8.280 nan 0.000 0.582 241 G N 1.509 110.372 108.800 0.105 0.000 2.370 241 G HA2 -0.244 3.716 3.960 0.000 0.000 0.293 241 G HA3 -0.244 3.716 3.960 0.000 0.000 0.293 241 G C 0.272 175.221 174.900 0.082 0.000 0.992 241 G CA 0.319 45.464 45.100 0.076 0.000 1.247 241 G HN 0.480 nan 8.290 nan 0.000 0.505 242 V N -1.925 118.042 119.914 0.089 0.000 2.686 242 V HA 0.643 4.763 4.120 0.000 0.000 0.295 242 V C 1.291 177.426 176.094 0.068 0.000 1.057 242 V CA -0.679 61.666 62.300 0.076 0.000 1.012 242 V CB 1.660 33.527 31.823 0.074 0.000 1.006 242 V HN 0.144 nan 8.190 nan 0.000 0.477 243 K N 2.534 122.972 120.400 0.062 0.000 2.365 243 K HA 0.291 4.611 4.320 0.000 0.000 0.197 243 K C 0.677 177.318 176.600 0.067 0.000 1.042 243 K CA 1.016 57.339 56.287 0.060 0.000 0.987 243 K CB 0.393 32.925 32.500 0.054 0.000 0.779 243 K HN 1.020 nan 8.250 nan 0.000 0.484 244 G N 0.362 109.205 108.800 0.072 0.000 2.696 244 G HA2 0.644 4.604 3.960 0.000 0.000 0.295 244 G HA3 0.644 4.604 3.960 0.000 0.000 0.295 244 G C -1.384 173.568 174.900 0.085 0.000 1.398 244 G CA -0.631 44.518 45.100 0.082 0.000 0.920 244 G HN 0.003 nan 8.290 nan 0.000 0.492 245 I N 1.236 121.863 120.570 0.095 0.000 2.500 245 I HA 0.272 4.442 4.170 0.000 0.000 0.286 245 I C -0.543 175.646 176.117 0.120 0.000 1.063 245 I CA -0.920 60.443 61.300 0.106 0.000 1.062 245 I CB 2.313 40.393 38.000 0.132 0.000 1.223 245 I HN 0.136 nan 8.210 nan 0.000 0.435 246 V N 6.319 126.304 119.914 0.118 0.000 2.407 246 V HA 0.185 4.305 4.120 0.000 0.000 0.278 246 V C -0.750 175.444 176.094 0.167 0.000 1.037 246 V CA -0.527 61.847 62.300 0.123 0.000 0.900 246 V CB 1.284 33.171 31.823 0.107 0.000 0.983 246 V HN 0.488 nan 8.190 nan 0.000 0.459 247 Y N 4.747 125.065 120.300 0.030 0.000 2.369 247 Y HA 0.625 5.175 4.550 -0.000 0.000 0.337 247 Y C 0.496 176.385 175.900 -0.018 0.000 0.961 247 Y CA -1.310 56.807 58.100 0.029 0.000 1.186 247 Y CB 1.020 39.521 38.460 0.069 0.000 1.139 247 Y HN 0.680 nan 8.280 nan 0.000 0.494 248 A N 5.908 128.468 122.820 -0.434 0.000 2.981 248 A HA 0.440 4.761 4.320 0.000 0.000 0.280 248 A C 0.883 177.875 177.584 -0.987 0.000 1.743 248 A CA 0.265 51.977 52.037 -0.541 0.000 1.430 248 A CB -1.304 17.487 19.000 -0.349 0.000 1.085 248 A HN 0.986 nan 8.150 nan 0.000 0.597 249 G N 0.922 109.061 108.800 -1.102 0.000 2.606 249 G HA2 0.436 4.396 3.960 0.000 0.000 0.252 249 G HA3 0.436 4.396 3.960 0.000 0.000 0.252 249 G C 0.195 174.834 174.900 -0.435 0.000 1.206 249 G CA -0.737 43.763 45.100 -1.000 0.000 0.861 249 G HN 0.617 nan 8.290 nan 0.000 0.561 250 M N 1.890 121.355 119.600 -0.225 0.000 2.227 250 M HA 0.333 4.813 4.480 0.000 0.000 0.349 250 M C 1.342 177.601 176.300 -0.069 0.000 1.443 250 M CA 1.284 56.517 55.300 -0.112 0.000 1.110 250 M CB 0.474 33.059 32.600 -0.024 0.000 1.773 250 M HN 1.093 nan 8.290 nan 0.000 0.463 251 G N 2.834 111.593 108.800 -0.067 0.000 2.565 251 G HA2 -0.300 3.660 3.960 0.000 0.000 0.295 251 G HA3 -0.300 3.660 3.960 0.000 0.000 0.295 251 G C 0.195 175.067 174.900 -0.045 0.000 1.165 251 G CA 0.037 45.112 45.100 -0.042 0.000 0.977 251 G HN 1.049 nan 8.290 nan 0.000 0.546 252 A N 1.046 123.852 122.820 -0.023 0.000 3.202 252 A HA 0.651 4.971 4.320 0.000 0.000 0.258 252 A C 1.918 179.499 177.584 -0.004 0.000 1.572 252 A CA 1.388 53.416 52.037 -0.014 0.000 1.241 252 A CB -1.214 17.785 19.000 -0.001 0.000 1.127 252 A HN 2.810 nan 8.150 nan 0.000 0.648 253 G N 0.205 108.990 108.800 -0.024 0.000 2.198 253 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 253 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 253 G C 0.345 175.325 174.900 0.133 0.000 1.025 253 G CA 0.428 45.542 45.100 0.024 0.000 0.769 253 G HN 0.782 nan 8.290 nan 0.000 0.507 254 S N -0.705 115.048 115.700 0.090 0.000 2.562 254 S HA 0.496 4.966 4.470 0.000 0.000 0.281 254 S C 0.713 175.421 174.600 0.180 0.000 1.333 254 S CA 0.087 58.344 58.200 0.095 0.000 1.052 254 S CB 1.871 65.097 63.200 0.043 0.000 0.884 254 S HN 1.509 nan 8.310 nan 0.000 0.506 255 V N 0.979 120.939 119.914 0.077 0.000 2.547 255 V HA 0.816 4.936 4.120 0.000 0.000 0.299 255 V C 0.299 176.368 176.094 -0.041 0.000 1.040 255 V CA -0.981 61.310 62.300 -0.016 0.000 0.913 255 V CB 1.373 33.081 31.823 -0.192 0.000 0.992 255 V HN 0.884 nan 8.190 nan 0.000 0.449 256 S N 3.139 118.804 115.700 -0.059 0.000 2.671 256 S HA 0.428 4.898 4.470 0.000 0.000 0.272 256 S C 0.839 175.381 174.600 -0.097 0.000 1.174 256 S CA -0.365 57.798 58.200 -0.061 0.000 1.004 256 S CB 0.869 64.035 63.200 -0.057 0.000 1.077 256 S HN 0.775 nan 8.310 nan 0.000 0.553 257 K N 0.480 120.833 120.400 -0.078 0.000 2.063 257 K HA -0.091 4.229 4.320 0.000 0.000 0.208 257 K C 2.429 178.961 176.600 -0.113 0.000 1.048 257 K CA 1.504 57.741 56.287 -0.083 0.000 0.928 257 K CB -0.252 32.214 32.500 -0.056 0.000 0.713 257 K HN 0.510 nan 8.250 nan 0.000 0.442 258 R N -0.221 120.212 120.500 -0.112 0.000 2.115 258 R HA -0.040 4.300 4.340 0.000 0.000 0.226 258 R C 2.449 178.617 176.300 -0.221 0.000 1.100 258 R CA 1.167 57.190 56.100 -0.128 0.000 0.980 258 R CB -0.290 29.952 30.300 -0.097 0.000 0.875 258 R HN 0.278 nan 8.270 nan 0.000 0.445 259 G N 0.590 109.239 108.800 -0.252 0.000 2.464 259 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 259 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 259 G C 0.989 175.563 174.900 -0.543 0.000 1.138 259 G CA 0.488 45.317 45.100 -0.452 0.000 0.793 259 G HN 0.193 nan 8.290 nan 0.000 0.539 260 D N 1.131 121.329 120.400 -0.337 0.000 2.117 260 D HA 0.025 4.665 4.640 0.000 0.000 0.198 260 D C 2.696 178.833 176.300 -0.272 0.000 0.982 260 D CA 1.280 55.117 54.000 -0.271 0.000 0.828 260 D CB -0.284 40.415 40.800 -0.169 0.000 0.967 260 D HN 0.203 nan 8.370 nan 0.000 0.464 261 A N 0.074 122.743 122.820 -0.250 0.000 1.897 261 A HA 0.099 4.419 4.320 0.000 0.000 0.215 261 A C 2.380 179.800 177.584 -0.274 0.000 1.181 261 A CA 1.857 53.771 52.037 -0.205 0.000 0.620 261 A CB -1.172 17.743 19.000 -0.141 0.000 0.821 261 A HN 0.338 nan 8.150 nan 0.000 0.443 262 G N 0.071 108.598 108.800 -0.455 0.000 2.440 262 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 262 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 262 G C 1.525 176.051 174.900 -0.624 0.000 1.154 262 G CA 1.177 45.896 45.100 -0.636 0.000 0.767 262 G HN 0.469 nan 8.290 nan 0.000 0.552 263 I N -0.169 119.981 120.570 -0.699 0.000 2.252 263 I HA -0.094 4.076 4.170 0.000 0.000 0.245 263 I C 3.010 179.012 176.117 -0.191 0.000 1.102 263 I CA 0.786 61.862 61.300 -0.373 0.000 1.385 263 I CB -0.201 37.587 38.000 -0.354 0.000 1.064 263 I HN 0.080 nan 8.210 nan 0.000 0.414 264 R N 0.634 121.020 120.500 -0.190 0.000 2.152 264 R HA -0.180 4.160 4.340 0.000 0.000 0.232 264 R C 2.291 178.544 176.300 -0.079 0.000 1.117 264 R CA 1.088 57.120 56.100 -0.113 0.000 0.981 264 R CB -0.166 30.070 30.300 -0.107 0.000 0.870 264 R HN 0.297 nan 8.270 nan 0.000 0.451 265 K N 0.333 120.679 120.400 -0.090 0.000 2.103 265 K HA -0.043 4.277 4.320 0.000 0.000 0.204 265 K C 1.928 178.521 176.600 -0.012 0.000 1.052 265 K CA 1.132 57.392 56.287 -0.044 0.000 0.945 265 K CB 0.037 32.514 32.500 -0.038 0.000 0.722 265 K HN 0.121 nan 8.250 nan 0.000 0.443 266 A N 1.236 124.052 122.820 -0.008 0.000 1.929 266 A HA -0.123 4.197 4.320 0.000 0.000 0.216 266 A C 1.713 179.311 177.584 0.022 0.000 1.176 266 A CA 1.302 53.359 52.037 0.035 0.000 0.628 266 A CB -0.299 18.749 19.000 0.080 0.000 0.816 266 A HN 0.408 nan 8.150 nan 0.000 0.444 267 E N 0.337 120.536 120.200 -0.001 0.000 2.208 267 E HA -0.116 4.234 4.350 0.000 0.000 0.193 267 E C 2.179 178.781 176.600 0.003 0.000 0.988 267 E CA 1.143 57.543 56.400 0.001 0.000 0.828 267 E CB -0.118 29.574 29.700 -0.014 0.000 0.763 267 E HN 0.790 nan 8.360 nan 0.000 0.478 268 S N 0.606 116.304 115.700 -0.003 0.000 2.481 268 S HA -0.005 4.465 4.470 0.000 0.000 0.231 268 S C 1.604 176.209 174.600 0.008 0.000 0.996 268 S CA 0.527 58.727 58.200 -0.001 0.000 0.942 268 S CB 0.120 63.316 63.200 -0.007 0.000 0.768 268 S HN -0.002 nan 8.310 nan 0.000 0.520 269 K N 0.814 121.223 120.400 0.015 0.000 2.374 269 K HA 0.302 4.622 4.320 0.000 0.000 0.196 269 K C 1.286 177.902 176.600 0.026 0.000 1.023 269 K CA 0.569 56.869 56.287 0.022 0.000 1.103 269 K CB 0.039 32.556 32.500 0.028 0.000 0.848 269 K HN 0.576 nan 8.250 nan 0.000 0.528 270 G N 1.728 110.544 108.800 0.026 0.000 2.157 270 G HA2 -0.233 3.727 3.960 0.000 0.000 0.239 270 G HA3 -0.233 3.727 3.960 0.000 0.000 0.239 270 G C 0.126 175.050 174.900 0.040 0.000 0.982 270 G CA -0.228 44.890 45.100 0.031 0.000 0.650 270 G HN 0.275 nan 8.290 nan 0.000 0.527 271 I N 1.528 122.123 120.570 0.043 0.000 2.371 271 I HA 0.332 4.502 4.170 0.000 0.000 0.290 271 I C 0.838 176.987 176.117 0.053 0.000 1.028 271 I CA -0.881 60.451 61.300 0.054 0.000 1.345 271 I CB 1.497 39.536 38.000 0.065 0.000 1.407 271 I HN -0.134 nan 8.210 nan 0.000 0.501 272 V N 7.751 127.701 119.914 0.060 0.000 2.455 272 V HA 0.123 4.243 4.120 0.000 0.000 0.273 272 V C 0.290 176.420 176.094 0.059 0.000 1.045 272 V CA -0.354 61.981 62.300 0.059 0.000 0.976 272 V CB 1.113 32.983 31.823 0.079 0.000 0.993 272 V HN 0.402 nan 8.190 nan 0.000 0.475 273 V N 6.179 126.116 119.914 0.038 0.000 2.398 273 V HA 0.439 4.559 4.120 0.000 0.000 0.286 273 V C -0.080 176.012 176.094 -0.003 0.000 1.026 273 V CA -0.533 61.791 62.300 0.040 0.000 0.868 273 V CB 1.872 33.717 31.823 0.037 0.000 0.982 273 V HN 0.595 nan 8.190 nan 0.000 0.443 274 V N 5.906 125.815 119.914 -0.009 0.000 2.409 274 V HA 0.459 4.579 4.120 0.000 0.000 0.291 274 V C 0.194 176.271 176.094 -0.027 0.000 1.020 274 V CA -0.818 61.408 62.300 -0.123 0.000 0.848 274 V CB 1.704 33.361 31.823 -0.276 0.000 0.990 274 V HN 0.795 nan 8.190 nan 0.000 0.430 275 R N 2.793 123.276 120.500 -0.028 0.000 2.210 275 R HA 0.496 4.836 4.340 0.000 0.000 0.338 275 R C 0.205 176.501 176.300 -0.007 0.000 1.062 275 R CA 0.035 56.184 56.100 0.081 0.000 0.902 275 R CB 1.273 31.640 30.300 0.111 0.000 1.050 275 R HN 0.726 nan 8.270 nan 0.000 0.461 276 S N 1.189 116.874 115.700 -0.026 0.000 2.713 276 S HA 0.502 4.972 4.470 0.000 0.000 0.296 276 S C -0.532 173.986 174.600 -0.136 0.000 1.114 276 S CA -0.551 57.611 58.200 -0.063 0.000 0.997 276 S CB 1.610 64.788 63.200 -0.036 0.000 1.249 276 S HN 0.456 nan 8.310 nan 0.000 0.534 277 S N -0.862 114.761 115.700 -0.128 0.000 2.526 277 S HA 0.442 4.912 4.470 0.000 0.000 0.293 277 S C 0.406 174.899 174.600 -0.178 0.000 1.092 277 S CA -0.774 57.328 58.200 -0.162 0.000 0.980 277 S CB 1.137 64.282 63.200 -0.092 0.000 1.048 277 S HN 0.735 nan 8.310 nan 0.000 0.483 278 R N 1.617 121.969 120.500 -0.246 0.000 2.297 278 R HA 0.084 4.424 4.340 0.000 0.000 0.197 278 R C 1.526 177.777 176.300 -0.082 0.000 0.943 278 R CA 1.127 57.093 56.100 -0.222 0.000 1.038 278 R CB -1.023 28.989 30.300 -0.479 0.000 0.957 278 R HN 0.673 nan 8.270 nan 0.000 0.484 279 T N -2.496 112.012 114.554 -0.077 0.000 2.708 279 T HA 0.027 4.377 4.350 0.000 0.000 0.266 279 T C 1.762 176.448 174.700 -0.024 0.000 1.037 279 T CA 1.458 63.535 62.100 -0.039 0.000 1.146 279 T CB -0.278 68.567 68.868 -0.039 0.000 0.865 279 T HN 0.496 nan 8.240 nan 0.000 0.435 280 G N 0.184 108.968 108.800 -0.027 0.000 2.421 280 G HA2 0.087 4.047 3.960 0.000 0.000 0.188 280 G HA3 0.087 4.047 3.960 0.000 0.000 0.188 280 G C 0.280 175.168 174.900 -0.021 0.000 1.001 280 G CA 0.326 45.414 45.100 -0.020 0.000 0.693 280 G HN 1.641 nan 8.290 nan 0.000 0.479 281 S N -1.380 114.306 115.700 -0.023 0.000 2.636 281 S HA 0.904 5.374 4.470 0.000 0.000 0.266 281 S C 0.176 174.764 174.600 -0.020 0.000 1.147 281 S CA 0.646 58.833 58.200 -0.022 0.000 0.815 281 S CB 1.581 64.760 63.200 -0.035 0.000 1.119 281 S HN 2.495 nan 8.310 nan 0.000 0.470 282 G N -0.111 108.679 108.800 -0.016 0.000 2.603 282 G HA2 0.187 4.147 3.960 0.000 0.000 0.686 282 G HA3 0.187 4.147 3.960 0.000 0.000 0.686 282 G C -1.340 173.565 174.900 0.009 0.000 1.286 282 G CA -0.519 44.575 45.100 -0.010 0.000 0.871 282 G HN 1.125 nan 8.290 nan 0.000 0.568 283 I N 0.262 120.842 120.570 0.016 0.000 2.392 283 I HA 0.438 4.608 4.170 0.000 0.000 0.295 283 I C 0.724 176.857 176.117 0.028 0.000 0.985 283 I CA -0.822 60.499 61.300 0.035 0.000 1.221 283 I CB 1.286 39.316 38.000 0.050 0.000 1.366 283 I HN 0.361 nan 8.210 nan 0.000 0.467 284 V N 8.488 128.421 119.914 0.031 0.000 2.348 284 V HA 0.253 4.373 4.120 0.000 0.000 0.270 284 V C -1.932 174.190 176.094 0.046 0.000 1.037 284 V CA -1.383 60.930 62.300 0.022 0.000 0.872 284 V CB 1.061 32.885 31.823 0.002 0.000 1.002 284 V HN 0.609 nan 8.190 nan 0.000 0.464 285 P HA 0.305 nan 4.420 nan 0.000 0.278 285 P C -2.687 174.646 177.300 0.055 0.000 1.238 285 P CA -2.024 61.111 63.100 0.059 0.000 0.794 285 P CB 0.375 32.097 31.700 0.037 0.000 0.955 286 P HA 0.139 nan 4.420 nan 0.000 0.270 286 P C -0.677 176.640 177.300 0.028 0.000 1.242 286 P CA 0.582 63.716 63.100 0.057 0.000 0.768 286 P CB 0.217 31.956 31.700 0.065 0.000 0.820 287 D N 2.369 122.780 120.400 0.019 0.000 2.375 287 D HA 0.444 5.084 4.640 0.000 0.000 0.247 287 D C 0.726 177.028 176.300 0.002 0.000 1.061 287 D CA -0.896 53.109 54.000 0.009 0.000 0.834 287 D CB 1.781 42.584 40.800 0.006 0.000 1.247 287 D HN 0.196 nan 8.370 nan 0.000 0.489 288 A N 2.395 125.214 122.820 -0.001 0.000 2.132 288 A HA 0.232 4.552 4.320 0.000 0.000 0.213 288 A C 1.708 179.286 177.584 -0.011 0.000 1.154 288 A CA 0.915 52.949 52.037 -0.005 0.000 0.753 288 A CB -0.119 18.878 19.000 -0.004 0.000 0.826 288 A HN 0.574 nan 8.150 nan 0.000 0.469 289 G N -1.148 107.645 108.800 -0.012 0.000 2.985 289 G HA2 0.295 4.255 3.960 0.000 0.000 0.209 289 G HA3 0.295 4.255 3.960 0.000 0.000 0.209 289 G C 0.441 175.326 174.900 -0.025 0.000 1.165 289 G CA -0.043 45.047 45.100 -0.017 0.000 0.776 289 G HN 0.529 nan 8.290 nan 0.000 0.541 290 Q N 0.171 119.956 119.800 -0.025 0.000 2.372 290 Q HA 0.351 4.691 4.340 0.000 0.000 0.273 290 Q C -2.540 173.436 176.000 -0.040 0.000 1.078 290 Q CA -1.927 53.854 55.803 -0.036 0.000 0.806 290 Q CB 3.128 31.850 28.738 -0.026 0.000 1.332 290 Q HN 0.045 nan 8.270 nan 0.000 0.435 291 P HA 0.328 nan 4.420 nan 0.000 0.277 291 P C 0.025 177.292 177.300 -0.055 0.000 1.271 291 P CA 0.239 63.301 63.100 -0.063 0.000 0.795 291 P CB 0.502 32.146 31.700 -0.093 0.000 1.101 292 G N -0.912 107.861 108.800 -0.045 0.000 2.814 292 G HA2 -0.141 3.819 3.960 0.000 0.000 0.677 292 G HA3 -0.141 3.819 3.960 0.000 0.000 0.677 292 G C -0.822 174.055 174.900 -0.039 0.000 1.429 292 G CA -0.567 44.511 45.100 -0.037 0.000 0.868 292 G HN 0.559 nan 8.290 nan 0.000 0.553 293 L N -0.495 120.688 121.223 -0.066 0.000 2.431 293 L HA 0.727 5.067 4.340 0.000 0.000 0.260 293 L C 1.247 178.025 176.870 -0.154 0.000 1.098 293 L CA -1.013 53.765 54.840 -0.102 0.000 0.800 293 L CB 1.340 43.309 42.059 -0.151 0.000 1.210 293 L HN 0.916 nan 8.230 nan 0.000 0.465 294 V N -1.579 118.238 119.914 -0.163 0.000 2.612 294 V HA 0.580 4.700 4.120 0.000 0.000 0.301 294 V C 0.593 176.486 176.094 -0.336 0.000 1.046 294 V CA -0.347 61.856 62.300 -0.160 0.000 0.946 294 V CB 1.268 33.072 31.823 -0.032 0.000 1.003 294 V HN 0.865 nan 8.190 nan 0.000 0.459 295 A N 1.514 124.194 122.820 -0.234 0.000 2.251 295 A HA 0.194 4.514 4.320 0.000 0.000 0.209 295 A C 1.151 178.772 177.584 0.061 0.000 1.187 295 A CA 0.776 52.724 52.037 -0.150 0.000 0.823 295 A CB -0.920 18.066 19.000 -0.024 0.000 0.846 295 A HN 1.370 nan 8.150 nan 0.000 0.486 296 D N -0.684 119.704 120.400 -0.020 0.000 4.100 296 D HA -0.271 4.369 4.640 0.000 0.000 0.138 296 D C 1.246 177.591 176.300 0.075 0.000 0.819 296 D CA 2.949 56.970 54.000 0.036 0.000 1.117 296 D CB -1.312 39.504 40.800 0.027 0.000 0.537 296 D HN 0.669 nan 8.370 nan 0.000 0.539 297 S N 0.109 115.873 115.700 0.107 0.000 2.540 297 S HA 0.346 4.816 4.470 0.000 0.000 0.218 297 S C 1.104 175.757 174.600 0.088 0.000 0.977 297 S CA -0.318 57.941 58.200 0.098 0.000 0.918 297 S CB 0.064 63.344 63.200 0.133 0.000 0.806 297 S HN 0.382 nan 8.310 nan 0.000 0.496 298 L N 3.810 125.088 121.223 0.091 0.000 2.455 298 L HA 0.256 4.596 4.340 0.000 0.000 0.272 298 L C 0.922 177.813 176.870 0.035 0.000 1.174 298 L CA -0.448 54.415 54.840 0.039 0.000 0.869 298 L CB 0.653 42.764 42.059 0.086 0.000 1.130 298 L HN 0.367 nan 8.230 nan 0.000 0.474 299 S N 3.072 118.767 115.700 -0.009 0.000 2.589 299 S HA 0.211 4.681 4.470 0.000 0.000 0.265 299 S C -1.823 172.789 174.600 0.019 0.000 1.342 299 S CA -1.130 57.069 58.200 -0.003 0.000 1.005 299 S CB 0.794 63.986 63.200 -0.015 0.000 0.909 299 S HN 0.416 nan 8.310 nan 0.000 0.555 300 P HA -0.099 nan 4.420 nan 0.000 0.216 300 P C 1.604 178.939 177.300 0.058 0.000 1.153 300 P CA 2.048 65.168 63.100 0.034 0.000 0.858 300 P CB -0.287 31.421 31.700 0.014 0.000 0.789 301 A N -0.166 122.680 122.820 0.043 0.000 1.877 301 A HA -0.220 4.100 4.320 0.000 0.000 0.216 301 A C 2.114 179.737 177.584 0.064 0.000 1.186 301 A CA 1.847 53.914 52.037 0.050 0.000 0.620 301 A CB -1.047 17.975 19.000 0.037 0.000 0.822 301 A HN 0.149 nan 8.150 nan 0.000 0.443 302 K N -0.153 120.263 120.400 0.027 0.000 2.155 302 K HA -0.008 4.312 4.320 0.000 0.000 0.203 302 K C 2.248 178.918 176.600 0.116 0.000 1.052 302 K CA 1.193 57.489 56.287 0.014 0.000 0.948 302 K CB -0.105 32.207 32.500 -0.313 0.000 0.728 302 K HN 0.409 nan 8.250 nan 0.000 0.448 303 S N 1.051 116.833 115.700 0.137 0.000 2.399 303 S HA -0.148 4.322 4.470 0.000 0.000 0.231 303 S C 1.859 176.619 174.600 0.267 0.000 1.022 303 S CA 1.061 59.445 58.200 0.307 0.000 0.983 303 S CB -0.132 63.255 63.200 0.313 0.000 0.803 303 S HN 0.315 nan 8.310 nan 0.000 0.480 304 R N 0.932 121.533 120.500 0.168 0.000 2.075 304 R HA -0.050 4.290 4.340 0.000 0.000 0.232 304 R C 1.913 178.271 176.300 0.097 0.000 1.126 304 R CA 1.225 57.404 56.100 0.131 0.000 0.963 304 R CB -0.257 30.102 30.300 0.099 0.000 0.858 304 R HN 0.268 nan 8.270 nan 0.000 0.435 305 I N 1.217 121.848 120.570 0.102 0.000 2.179 305 I HA -0.256 3.914 4.170 0.000 0.000 0.242 305 I C 2.382 178.408 176.117 -0.151 0.000 1.088 305 I CA 0.924 62.258 61.300 0.056 0.000 1.357 305 I CB -1.195 36.896 38.000 0.151 0.000 1.051 305 I HN 0.290 nan 8.210 nan 0.000 0.409 306 L N 0.692 121.810 121.223 -0.174 0.000 2.027 306 L HA -0.171 4.169 4.340 0.000 0.000 0.206 306 L C 2.351 178.976 176.870 -0.409 0.000 1.074 306 L CA 1.562 56.101 54.840 -0.501 0.000 0.745 306 L CB -0.889 40.799 42.059 -0.619 0.000 0.898 306 L HN 0.138 nan 8.230 nan 0.000 0.433 307 L N -0.656 120.529 121.223 -0.062 0.000 2.042 307 L HA -0.237 4.103 4.340 0.000 0.000 0.210 307 L C 2.533 179.404 176.870 0.001 0.000 1.076 307 L CA 2.374 57.290 54.840 0.126 0.000 0.749 307 L CB -0.665 41.563 42.059 0.282 0.000 0.893 307 L HN 0.494 nan 8.230 nan 0.000 0.432 308 M N -1.343 118.239 119.600 -0.029 0.000 2.080 308 M HA -0.244 4.236 4.480 0.000 0.000 0.260 308 M C 2.034 178.270 176.300 -0.107 0.000 1.068 308 M CA 2.003 57.286 55.300 -0.029 0.000 1.109 308 M CB -0.169 32.440 32.600 0.015 0.000 1.342 308 M HN 0.339 nan 8.290 nan 0.000 0.405 309 L N -0.169 120.884 121.223 -0.283 0.000 2.291 309 L HA -0.045 4.295 4.340 0.000 0.000 0.214 309 L C 2.585 179.261 176.870 -0.325 0.000 1.120 309 L CA 0.629 55.218 54.840 -0.419 0.000 0.799 309 L CB -0.774 40.775 42.059 -0.850 0.000 0.925 309 L HN 0.407 nan 8.230 nan 0.000 0.446 310 A N -0.085 122.558 122.820 -0.295 0.000 2.016 310 A HA -0.001 4.319 4.320 0.000 0.000 0.217 310 A C 2.096 179.693 177.584 0.021 0.000 1.162 310 A CA 0.710 52.700 52.037 -0.077 0.000 0.662 310 A CB -0.336 18.644 19.000 -0.033 0.000 0.812 310 A HN 0.359 nan 8.150 nan 0.000 0.450 311 L N 0.385 121.616 121.223 0.012 0.000 2.552 311 L HA -0.056 4.284 4.340 0.000 0.000 0.227 311 L C 2.392 179.280 176.870 0.030 0.000 1.146 311 L CA 1.299 56.163 54.840 0.041 0.000 0.858 311 L CB -0.309 41.776 42.059 0.044 0.000 0.969 311 L HN 0.600 nan 8.230 nan 0.000 0.451 312 T N -4.771 109.790 114.554 0.013 0.000 3.100 312 T HA 0.042 4.392 4.350 0.000 0.000 0.253 312 T C 1.549 176.259 174.700 0.016 0.000 1.118 312 T CA 0.278 62.386 62.100 0.013 0.000 1.058 312 T CB 0.218 69.088 68.868 0.002 0.000 0.953 312 T HN 0.284 nan 8.240 nan 0.000 0.515 313 K N 0.097 120.510 120.400 0.022 0.000 2.412 313 K HA 0.252 4.572 4.320 0.000 0.000 0.201 313 K C 0.148 176.777 176.600 0.048 0.000 1.275 313 K CA 0.383 56.679 56.287 0.015 0.000 0.910 313 K CB 0.991 33.469 32.500 -0.035 0.000 1.346 313 K HN 0.178 nan 8.250 nan 0.000 0.490 314 T N -0.441 114.163 114.554 0.084 0.000 2.865 314 T HA 0.263 4.613 4.350 0.000 0.000 0.294 314 T C 0.050 174.816 174.700 0.111 0.000 1.119 314 T CA -0.631 61.535 62.100 0.109 0.000 1.007 314 T CB 2.186 71.155 68.868 0.168 0.000 1.225 314 T HN -0.107 nan 8.240 nan 0.000 0.515 315 T N 0.333 114.945 114.554 0.097 0.000 3.016 315 T HA 0.184 4.534 4.350 0.000 0.000 0.271 315 T C 0.501 175.254 174.700 0.088 0.000 0.968 315 T CA -0.373 61.779 62.100 0.088 0.000 0.891 315 T CB 0.034 68.940 68.868 0.064 0.000 1.149 315 T HN 0.446 nan 8.240 nan 0.000 0.524 316 N N 3.089 121.844 118.700 0.091 0.000 2.431 316 N HA 0.161 4.901 4.740 0.000 0.000 0.265 316 N C -2.008 173.559 175.510 0.094 0.000 1.184 316 N CA -1.988 51.109 53.050 0.077 0.000 0.943 316 N CB 1.491 40.016 38.487 0.064 0.000 1.080 316 N HN -0.081 nan 8.380 nan 0.000 0.477 317 P HA -0.105 nan 4.420 nan 0.000 0.218 317 P C 0.523 177.871 177.300 0.080 0.000 1.148 317 P CA 1.202 64.351 63.100 0.080 0.000 0.822 317 P CB 0.122 31.853 31.700 0.051 0.000 0.784 318 A N -1.162 121.693 122.820 0.058 0.000 2.172 318 A HA -0.049 4.271 4.320 0.000 0.000 0.216 318 A C 2.019 179.622 177.584 0.032 0.000 1.154 318 A CA 1.290 53.353 52.037 0.044 0.000 0.701 318 A CB -1.105 17.911 19.000 0.027 0.000 0.789 318 A HN 0.097 nan 8.150 nan 0.000 0.465 319 V N -0.809 119.132 119.914 0.046 0.000 2.922 319 V HA 0.008 4.128 4.120 0.000 0.000 0.242 319 V C 2.147 178.241 176.094 -0.000 0.000 1.094 319 V CA 0.830 63.121 62.300 -0.015 0.000 1.106 319 V CB -0.359 31.491 31.823 0.046 0.000 0.799 319 V HN 0.519 nan 8.190 nan 0.000 0.474 320 I N 0.442 121.149 120.570 0.229 0.000 2.394 320 I HA -0.242 3.928 4.170 0.000 0.000 0.251 320 I C 2.571 178.964 176.117 0.460 0.000 1.136 320 I CA 1.399 62.978 61.300 0.465 0.000 1.425 320 I CB -0.223 38.002 38.000 0.374 0.000 1.079 320 I HN 0.350 nan 8.210 nan 0.000 0.425 321 Q N 1.393 121.352 119.800 0.266 0.000 2.124 321 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 321 Q C 1.536 177.745 176.000 0.348 0.000 0.977 321 Q CA 1.831 57.794 55.803 0.267 0.000 0.850 321 Q CB -0.095 28.757 28.738 0.191 0.000 0.901 321 Q HN 0.396 nan 8.270 nan 0.000 0.429 322 D N -1.088 119.420 120.400 0.180 0.000 2.218 322 D HA -0.152 4.488 4.640 0.000 0.000 0.204 322 D C 1.273 177.668 176.300 0.157 0.000 0.976 322 D CA 1.059 55.125 54.000 0.110 0.000 0.853 322 D CB -0.235 40.497 40.800 -0.113 0.000 0.939 322 D HN 0.460 nan 8.370 nan 0.000 0.481 323 Y N -0.900 119.606 120.300 0.343 0.000 2.314 323 Y HA -0.060 4.490 4.550 -0.000 0.000 0.293 323 Y C 1.920 177.983 175.900 0.272 0.000 1.129 323 Y CA 0.347 58.672 58.100 0.375 0.000 1.201 323 Y CB -0.275 38.336 38.460 0.253 0.000 0.999 323 Y HN -0.065 nan 8.280 nan 0.000 0.541 324 F N -1.240 118.875 119.950 0.274 0.000 2.325 324 F HA -0.157 4.370 4.527 0.000 0.000 0.299 324 F C 1.995 177.789 175.800 -0.011 0.000 1.090 324 F CA 1.138 59.188 58.000 0.082 0.000 1.392 324 F CB -0.167 38.784 39.000 -0.081 0.000 1.053 324 F HN 0.215 nan 8.300 nan 0.000 0.521 325 H N -1.619 117.644 119.070 0.323 0.000 2.539 325 H HA 0.375 4.931 4.556 -0.000 0.000 0.269 325 H C 1.637 177.058 175.328 0.155 0.000 0.980 325 H CA 0.903 57.074 56.048 0.204 0.000 1.152 325 H CB 0.350 30.198 29.762 0.143 0.000 1.407 325 H HN 0.303 nan 8.280 nan 0.000 0.564 326 A N -0.585 122.396 122.820 0.269 0.000 2.048 326 A HA 0.202 4.522 4.320 0.000 0.000 0.197 326 A C 0.154 177.738 177.584 0.001 0.000 1.486 326 A CA -0.180 51.926 52.037 0.115 0.000 1.029 326 A CB 0.367 19.404 19.000 0.061 0.000 1.101 326 A HN 0.088 nan 8.150 nan 0.000 0.470 327 Y N 0.000 120.400 120.300 0.167 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.189 58.100 0.149 0.000 1.940 327 Y CB 0.000 38.553 38.460 0.155 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758