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 2y42_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVAVLPGDG IGPEVTEAAL KVLRALDEAE GLGLAYEVFP FGGAAIDAFG DATA SEQUENCE EPFPEPTRKG VEEAEAVLLG SVGGPKWDGL PRKIRPETGL LSLRKSQDLF DATA SEQUENCE ANLRPAKVFP GLERLSPLKE EIARGVDVLI VRELTGGIYF GEPRGMSEAE DATA SEQUENCE AWNTERYSKP EVERVARVAF EAARKRRKHV VSVDKANVLE VGEFWRKTVE DATA SEQUENCE EVGRGYPDVA LEHQYVDAMA MHLVRSPARF DVVVTGNIFG DILSDLASVL DATA SEQUENCE PGSLGLLPSA SLGRGTPVFE PVHGSAPDIA GKGIANPTAA ILSAAMMLEH DATA SEQUENCE AFGLVELARK VEDAVAKALL ETPPPDLGGS AGTEAFTATV LRHLAAAALE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.120 55.300 -0.300 0.000 0.988 1 M CB 0.000 32.228 32.600 -0.621 0.000 1.302 2 K N 4.117 124.601 120.400 0.139 0.000 2.389 2 K HA 0.712 5.049 4.320 0.029 0.000 0.261 2 K C -1.682 175.069 176.600 0.251 0.000 1.014 2 K CA -0.521 55.868 56.287 0.171 0.000 0.920 2 K CB 1.390 33.980 32.500 0.149 0.000 1.149 2 K HN 0.487 nan 8.250 nan 0.000 0.444 3 V N 2.636 122.695 119.914 0.242 0.000 2.547 3 V HA 0.656 4.794 4.120 0.029 0.000 0.299 3 V C -0.284 175.976 176.094 0.277 0.000 1.040 3 V CA -1.057 61.399 62.300 0.261 0.000 0.913 3 V CB 1.600 33.557 31.823 0.222 0.000 0.992 3 V HN 0.869 nan 8.190 nan 0.000 0.449 4 A N 3.873 126.842 122.820 0.248 0.000 2.258 4 A HA 0.739 5.077 4.320 0.029 0.000 0.316 4 A C -0.627 177.114 177.584 0.262 0.000 1.279 4 A CA -0.463 51.766 52.037 0.320 0.000 0.876 4 A CB 0.917 20.031 19.000 0.191 0.000 1.170 4 A HN 0.661 nan 8.150 nan 0.000 0.520 5 V N 3.840 123.938 119.914 0.307 0.000 2.383 5 V HA 0.245 4.383 4.120 0.029 0.000 0.275 5 V C -0.489 175.738 176.094 0.223 0.000 1.036 5 V CA -0.146 62.266 62.300 0.187 0.000 0.889 5 V CB 0.936 32.825 31.823 0.110 0.000 0.985 5 V HN 0.691 nan 8.190 nan 0.000 0.459 6 L N 8.941 130.246 121.223 0.138 0.000 2.506 6 L HA 0.398 4.756 4.340 0.029 0.000 0.247 6 L C -1.597 175.354 176.870 0.136 0.000 1.141 6 L CA -1.445 53.475 54.840 0.133 0.000 0.973 6 L CB 1.048 43.073 42.059 -0.055 0.000 1.319 6 L HN 0.390 nan 8.230 nan 0.000 0.455 7 P HA -0.058 nan 4.420 nan 0.000 0.215 7 P C 0.942 178.323 177.300 0.136 0.000 1.157 7 P CA 1.425 64.597 63.100 0.120 0.000 0.874 7 P CB 0.288 32.053 31.700 0.109 0.000 0.790 8 G N -1.016 107.881 108.800 0.160 0.000 2.499 8 G HA2 -0.142 3.836 3.960 0.029 0.000 0.232 8 G HA3 -0.142 3.836 3.960 0.029 0.000 0.232 8 G C -1.153 173.784 174.900 0.061 0.000 1.251 8 G CA -0.084 45.093 45.100 0.128 0.000 0.917 8 G HN 0.193 nan 8.290 nan 0.000 0.580 9 D N 0.798 121.223 120.400 0.042 0.000 2.414 9 D HA 0.593 5.251 4.640 0.029 0.000 0.241 9 D C 1.196 177.576 176.300 0.132 0.000 1.008 9 D CA 1.028 55.074 54.000 0.076 0.000 1.001 9 D CB 0.924 41.743 40.800 0.032 0.000 1.277 9 D HN 1.822 nan 8.370 nan 0.000 0.538 10 G N 0.962 109.863 108.800 0.169 0.000 2.629 10 G HA2 -0.346 3.632 3.960 0.029 0.000 0.313 10 G HA3 -0.346 3.632 3.960 0.029 0.000 0.313 10 G C 1.114 176.073 174.900 0.098 0.000 1.217 10 G CA 0.735 45.915 45.100 0.133 0.000 0.994 10 G HN 0.716 nan 8.290 nan 0.000 0.549 11 I N 0.296 120.916 120.570 0.083 0.000 3.111 11 I HA 0.334 4.522 4.170 0.029 0.000 0.272 11 I C 2.404 178.580 176.117 0.097 0.000 1.268 11 I CA 1.556 62.894 61.300 0.063 0.000 1.467 11 I CB -0.797 37.209 38.000 0.010 0.000 1.087 11 I HN 0.674 nan 8.210 nan 0.000 0.467 12 G N 2.691 111.564 108.800 0.121 0.000 2.553 12 G HA2 -0.208 3.770 3.960 0.029 0.000 0.218 12 G HA3 -0.208 3.770 3.960 0.029 0.000 0.218 12 G C -0.407 174.557 174.900 0.106 0.000 1.195 12 G CA 1.351 46.528 45.100 0.130 0.000 0.779 12 G HN 0.384 nan 8.290 nan 0.000 0.577 13 P HA -0.033 nan 4.420 nan 0.000 0.215 13 P C 1.666 179.007 177.300 0.068 0.000 1.153 13 P CA 1.442 64.590 63.100 0.080 0.000 0.853 13 P CB -0.026 31.722 31.700 0.079 0.000 0.788 14 E N -0.571 119.670 120.200 0.067 0.000 2.038 14 E HA -0.160 4.208 4.350 0.029 0.000 0.195 14 E C 1.929 178.565 176.600 0.060 0.000 1.000 14 E CA 1.910 58.343 56.400 0.056 0.000 0.803 14 E CB -0.573 29.154 29.700 0.045 0.000 0.750 14 E HN 0.158 nan 8.360 nan 0.000 0.448 15 V N -1.460 118.499 119.914 0.075 0.000 2.591 15 V HA -0.114 4.024 4.120 0.029 0.000 0.249 15 V C 2.069 178.210 176.094 0.079 0.000 1.053 15 V CA 1.750 64.103 62.300 0.089 0.000 1.068 15 V CB -0.731 31.174 31.823 0.138 0.000 0.689 15 V HN 0.115 nan 8.190 nan 0.000 0.462 16 T N 0.830 115.426 114.554 0.070 0.000 2.746 16 T HA -0.182 4.186 4.350 0.029 0.000 0.267 16 T C 1.800 176.505 174.700 0.007 0.000 1.039 16 T CA 2.078 64.201 62.100 0.039 0.000 1.142 16 T CB -0.337 68.557 68.868 0.043 0.000 0.866 16 T HN 0.658 nan 8.240 nan 0.000 0.444 17 E N 1.944 122.157 120.200 0.021 0.000 2.058 17 E HA -0.078 4.290 4.350 0.029 0.000 0.194 17 E C 2.255 178.861 176.600 0.010 0.000 0.997 17 E CA 1.571 57.977 56.400 0.010 0.000 0.801 17 E CB -0.733 28.985 29.700 0.031 0.000 0.746 17 E HN 0.430 nan 8.360 nan 0.000 0.450 18 A N 0.975 123.814 122.820 0.033 0.000 1.908 18 A HA -0.083 4.255 4.320 0.029 0.000 0.218 18 A C 2.501 180.102 177.584 0.029 0.000 1.181 18 A CA 2.456 54.520 52.037 0.044 0.000 0.627 18 A CB -1.212 17.836 19.000 0.079 0.000 0.818 18 A HN 0.420 nan 8.150 nan 0.000 0.445 19 A N -0.131 122.704 122.820 0.025 0.000 1.892 19 A HA -0.141 4.197 4.320 0.029 0.000 0.218 19 A C 2.182 179.743 177.584 -0.040 0.000 1.188 19 A CA 1.713 53.752 52.037 0.003 0.000 0.631 19 A CB -0.750 18.254 19.000 0.007 0.000 0.822 19 A HN 0.500 nan 8.150 nan 0.000 0.447 20 L N -0.890 120.286 121.223 -0.079 0.000 2.079 20 L HA -0.224 4.133 4.340 0.029 0.000 0.210 20 L C 2.599 179.427 176.870 -0.070 0.000 1.081 20 L CA 1.784 56.537 54.840 -0.145 0.000 0.752 20 L CB -0.457 41.448 42.059 -0.257 0.000 0.896 20 L HN 0.366 nan 8.230 nan 0.000 0.433 21 K N -0.349 120.033 120.400 -0.029 0.000 2.103 21 K HA -0.153 4.184 4.320 0.029 0.000 0.207 21 K C 2.033 178.628 176.600 -0.009 0.000 1.048 21 K CA 1.288 57.572 56.287 -0.005 0.000 0.930 21 K CB -0.180 32.325 32.500 0.008 0.000 0.716 21 K HN 0.128 nan 8.250 nan 0.000 0.444 22 V N 1.606 121.512 119.914 -0.013 0.000 2.427 22 V HA -0.216 3.922 4.120 0.029 0.000 0.248 22 V C 2.178 178.258 176.094 -0.023 0.000 1.051 22 V CA 1.431 63.722 62.300 -0.016 0.000 1.048 22 V CB -0.339 31.478 31.823 -0.010 0.000 0.666 22 V HN 0.265 nan 8.190 nan 0.000 0.456 23 L N -0.600 120.603 121.223 -0.034 0.000 2.005 23 L HA -0.157 4.201 4.340 0.029 0.000 0.207 23 L C 2.824 179.681 176.870 -0.022 0.000 1.072 23 L CA 1.686 56.502 54.840 -0.041 0.000 0.744 23 L CB -0.573 41.446 42.059 -0.067 0.000 0.895 23 L HN 0.200 nan 8.230 nan 0.000 0.433 24 R N -0.165 120.333 120.500 -0.004 0.000 2.103 24 R HA -0.209 4.149 4.340 0.029 0.000 0.242 24 R C 2.375 178.678 176.300 0.006 0.000 1.142 24 R CA 1.458 57.571 56.100 0.022 0.000 0.960 24 R CB -0.610 29.718 30.300 0.047 0.000 0.858 24 R HN 0.395 nan 8.270 nan 0.000 0.439 25 A N 1.184 124.002 122.820 -0.003 0.000 1.908 25 A HA -0.153 4.185 4.320 0.029 0.000 0.218 25 A C 2.188 179.764 177.584 -0.014 0.000 1.181 25 A CA 1.241 53.273 52.037 -0.008 0.000 0.627 25 A CB -0.515 18.478 19.000 -0.012 0.000 0.818 25 A HN 0.199 nan 8.150 nan 0.000 0.445 26 L N -0.886 120.326 121.223 -0.019 0.000 2.072 26 L HA -0.158 4.199 4.340 0.029 0.000 0.205 26 L C 2.393 179.246 176.870 -0.029 0.000 1.079 26 L CA 1.644 56.469 54.840 -0.025 0.000 0.752 26 L CB -0.522 41.517 42.059 -0.033 0.000 0.906 26 L HN 0.439 nan 8.230 nan 0.000 0.436 27 D N -0.064 120.320 120.400 -0.027 0.000 2.178 27 D HA -0.243 4.415 4.640 0.029 0.000 0.201 27 D C 1.998 178.287 176.300 -0.019 0.000 0.980 27 D CA 1.128 55.111 54.000 -0.027 0.000 0.842 27 D CB 0.287 41.079 40.800 -0.014 0.000 0.948 27 D HN 0.150 nan 8.370 nan 0.000 0.472 28 E N -0.312 119.881 120.200 -0.012 0.000 2.033 28 E HA 0.072 4.440 4.350 0.029 0.000 0.189 28 E C 1.953 178.545 176.600 -0.013 0.000 0.979 28 E CA 1.275 57.669 56.400 -0.010 0.000 0.802 28 E CB -0.517 29.179 29.700 -0.006 0.000 0.763 28 E HN 0.243 nan 8.360 nan 0.000 0.449 29 A N 0.775 123.586 122.820 -0.015 0.000 1.883 29 A HA -0.162 4.176 4.320 0.029 0.000 0.217 29 A C 1.850 179.424 177.584 -0.016 0.000 1.186 29 A CA 1.831 53.859 52.037 -0.015 0.000 0.624 29 A CB -0.387 18.604 19.000 -0.015 0.000 0.822 29 A HN 0.202 nan 8.150 nan 0.000 0.444 30 E N -1.656 118.532 120.200 -0.020 0.000 2.473 30 E HA 0.228 4.596 4.350 0.029 0.000 0.204 30 E C 0.868 177.452 176.600 -0.025 0.000 0.994 30 E CA 0.591 56.978 56.400 -0.023 0.000 0.945 30 E CB -0.011 29.673 29.700 -0.027 0.000 0.990 30 E HN 0.780 nan 8.360 nan 0.000 0.493 31 G N 2.649 111.433 108.800 -0.026 0.000 2.370 31 G HA2 -0.259 3.719 3.960 0.029 0.000 0.295 31 G HA3 -0.259 3.719 3.960 0.029 0.000 0.295 31 G C 0.681 175.557 174.900 -0.041 0.000 1.045 31 G CA 0.400 45.483 45.100 -0.028 0.000 1.199 31 G HN 0.270 nan 8.290 nan 0.000 0.513 32 L N 0.405 121.594 121.223 -0.056 0.000 2.395 32 L HA 0.255 4.613 4.340 0.029 0.000 0.218 32 L C 2.233 179.047 176.870 -0.094 0.000 1.130 32 L CA 0.599 55.384 54.840 -0.091 0.000 0.826 32 L CB -0.243 41.740 42.059 -0.126 0.000 0.941 32 L HN 1.227 nan 8.230 nan 0.000 0.451 33 G N 2.023 110.787 108.800 -0.061 0.000 2.350 33 G HA2 -0.295 3.682 3.960 0.029 0.000 0.298 33 G HA3 -0.295 3.682 3.960 0.029 0.000 0.298 33 G C -0.147 174.715 174.900 -0.062 0.000 1.037 33 G CA 0.085 45.156 45.100 -0.049 0.000 1.074 33 G HN 0.219 nan 8.290 nan 0.000 0.511 34 L N 0.585 121.777 121.223 -0.053 0.000 2.410 34 L HA 0.631 4.989 4.340 0.029 0.000 0.273 34 L C 0.508 177.394 176.870 0.028 0.000 1.144 34 L CA 0.670 55.495 54.840 -0.025 0.000 0.863 34 L CB 0.746 42.812 42.059 0.011 0.000 1.140 34 L HN 0.971 nan 8.230 nan 0.000 0.463 35 A N 5.617 128.467 122.820 0.049 0.000 2.359 35 A HA 0.684 5.022 4.320 0.029 0.000 0.303 35 A C -1.494 176.171 177.584 0.135 0.000 1.066 35 A CA -0.457 51.602 52.037 0.037 0.000 0.730 35 A CB 0.777 19.785 19.000 0.013 0.000 1.211 35 A HN 0.832 nan 8.150 nan 0.000 0.439 36 Y N -0.365 119.951 120.300 0.027 0.000 2.609 36 Y HA 0.864 5.432 4.550 0.031 0.000 0.342 36 Y C -0.719 175.199 175.900 0.030 0.000 1.058 36 Y CA -1.106 57.025 58.100 0.052 0.000 1.055 36 Y CB 1.385 39.875 38.460 0.049 0.000 1.292 36 Y HN 0.679 nan 8.280 nan 0.000 0.476 37 E N 1.372 121.726 120.200 0.255 0.000 2.321 37 E HA 0.585 4.953 4.350 0.029 0.000 0.278 37 E C -2.136 174.434 176.600 -0.050 0.000 0.902 37 E CA -0.933 55.460 56.400 -0.012 0.000 0.758 37 E CB 2.662 32.317 29.700 -0.075 0.000 1.213 37 E HN 0.690 nan 8.360 nan 0.000 0.426 38 V N 4.763 124.538 119.914 -0.231 0.000 2.407 38 V HA 0.457 4.594 4.120 0.029 0.000 0.278 38 V C -0.698 175.165 176.094 -0.385 0.000 1.037 38 V CA -0.213 62.015 62.300 -0.121 0.000 0.900 38 V CB 0.400 32.236 31.823 0.021 0.000 0.983 38 V HN 0.494 nan 8.190 nan 0.000 0.459 39 F N 5.624 125.639 119.950 0.108 0.000 2.532 39 F HA 0.595 5.139 4.527 0.028 0.000 0.321 39 F C -2.093 173.788 175.800 0.135 0.000 1.089 39 F CA -2.635 55.424 58.000 0.099 0.000 0.926 39 F CB 2.055 41.098 39.000 0.071 0.000 1.168 39 F HN 0.304 nan 8.300 nan 0.000 0.459 40 P HA 0.215 nan 4.420 nan 0.000 0.271 40 P C -1.066 176.441 177.300 0.346 0.000 1.216 40 P CA 0.173 63.441 63.100 0.280 0.000 0.776 40 P CB 1.022 32.898 31.700 0.292 0.000 0.881 41 F N 0.947 120.949 119.950 0.086 0.000 2.703 41 F HA 0.480 5.021 4.527 0.023 0.000 0.308 41 F C 0.376 176.148 175.800 -0.046 0.000 1.126 41 F CA 0.922 58.958 58.000 0.060 0.000 0.959 41 F CB 1.421 40.471 39.000 0.084 0.000 1.297 41 F HN 0.764 nan 8.300 nan 0.000 0.441 42 G N 2.461 110.656 108.800 -1.008 0.000 2.564 42 G HA2 -0.130 3.848 3.960 0.029 0.000 0.273 42 G HA3 -0.130 3.848 3.960 0.029 0.000 0.273 42 G C 1.004 175.494 174.900 -0.685 0.000 1.242 42 G CA 0.238 44.852 45.100 -0.810 0.000 0.951 42 G HN 1.901 nan 8.290 nan 0.000 0.564 43 G N -0.183 107.997 108.800 -1.034 0.000 2.505 43 G HA2 0.123 4.101 3.960 0.029 0.000 0.220 43 G HA3 0.123 4.101 3.960 0.029 0.000 0.220 43 G C 2.252 176.612 174.900 -0.900 0.000 1.145 43 G CA 3.422 47.358 45.100 -1.939 0.000 0.761 43 G HN 2.044 nan 8.290 nan 0.000 0.571 44 A N 1.254 123.783 122.820 -0.485 0.000 1.884 44 A HA 0.062 4.400 4.320 0.029 0.000 0.219 44 A C 2.868 180.453 177.584 0.001 0.000 1.197 44 A CA 2.916 54.894 52.037 -0.099 0.000 0.637 44 A CB -1.011 17.985 19.000 -0.006 0.000 0.827 44 A HN 1.006 nan 8.150 nan 0.000 0.450 45 A N -0.470 122.339 122.820 -0.019 0.000 1.898 45 A HA -0.044 4.294 4.320 0.029 0.000 0.216 45 A C 2.114 179.775 177.584 0.128 0.000 1.181 45 A CA 1.483 53.600 52.037 0.133 0.000 0.620 45 A CB -0.642 18.394 19.000 0.059 0.000 0.819 45 A HN 0.504 nan 8.150 nan 0.000 0.442 46 I N 0.282 120.824 120.570 -0.045 0.000 2.194 46 I HA -0.294 3.894 4.170 0.029 0.000 0.246 46 I C 1.787 177.968 176.117 0.107 0.000 1.093 46 I CA 1.659 62.967 61.300 0.014 0.000 1.355 46 I CB -0.410 37.551 38.000 -0.065 0.000 1.046 46 I HN 0.257 nan 8.210 nan 0.000 0.413 47 D N 0.706 121.182 120.400 0.127 0.000 2.144 47 D HA -0.111 4.546 4.640 0.029 0.000 0.200 47 D C 2.155 178.490 176.300 0.058 0.000 0.978 47 D CA 1.611 55.701 54.000 0.150 0.000 0.833 47 D CB -0.083 40.837 40.800 0.200 0.000 0.961 47 D HN 0.413 nan 8.370 nan 0.000 0.470 48 A N -1.215 121.630 122.820 0.041 0.000 2.044 48 A HA 0.140 4.477 4.320 0.029 0.000 0.213 48 A C 1.347 178.672 177.584 -0.431 0.000 1.169 48 A CA 0.365 52.300 52.037 -0.171 0.000 0.724 48 A CB 0.002 18.910 19.000 -0.154 0.000 0.840 48 A HN 0.158 nan 8.150 nan 0.000 0.463 49 F N -2.356 117.612 119.950 0.030 0.000 2.834 49 F HA 0.376 4.921 4.527 0.029 0.000 0.332 49 F C 1.746 177.558 175.800 0.020 0.000 1.056 49 F CA 0.454 58.468 58.000 0.023 0.000 1.178 49 F CB 0.803 39.816 39.000 0.021 0.000 1.037 49 F HN 0.313 nan 8.300 nan 0.000 0.580 50 G N 1.169 110.072 108.800 0.172 0.000 2.179 50 G HA2 -0.260 3.717 3.960 0.029 0.000 0.260 50 G HA3 -0.260 3.717 3.960 0.029 0.000 0.260 50 G C 0.032 174.991 174.900 0.098 0.000 0.977 50 G CA 0.380 45.549 45.100 0.115 0.000 0.641 50 G HN 0.470 nan 8.290 nan 0.000 0.533 51 E N -0.535 119.731 120.200 0.110 0.000 2.340 51 E HA 0.640 5.008 4.350 0.029 0.000 0.273 51 E C -2.224 174.387 176.600 0.018 0.000 0.891 51 E CA -1.890 54.543 56.400 0.056 0.000 0.757 51 E CB 2.627 32.359 29.700 0.053 0.000 1.231 51 E HN 0.040 nan 8.360 nan 0.000 0.439 52 P HA -0.034 nan 4.420 nan 0.000 0.222 52 P C -0.175 177.111 177.300 -0.023 0.000 1.153 52 P CA 0.701 63.705 63.100 -0.161 0.000 0.798 52 P CB 0.148 31.706 31.700 -0.237 0.000 0.796 53 F N 1.531 121.441 119.950 -0.067 0.000 2.686 53 F HA 0.503 5.052 4.527 0.036 0.000 0.365 53 F C -2.754 173.030 175.800 -0.027 0.000 1.196 53 F CA -3.706 54.326 58.000 0.053 0.000 1.198 53 F CB 0.569 39.647 39.000 0.129 0.000 1.454 53 F HN -0.240 nan 8.300 nan 0.000 0.539 54 P HA 0.112 nan 4.420 nan 0.000 0.272 54 P C 0.742 177.749 177.300 -0.489 0.000 1.230 54 P CA 0.088 62.965 63.100 -0.373 0.000 0.788 54 P CB 0.964 32.288 31.700 -0.626 0.000 0.949 55 E N 3.396 123.377 120.200 -0.364 0.000 2.070 55 E HA -0.202 4.166 4.350 0.029 0.000 0.197 55 E C -0.904 175.505 176.600 -0.317 0.000 1.004 55 E CA 2.487 58.698 56.400 -0.316 0.000 0.805 55 E CB -2.010 27.581 29.700 -0.182 0.000 0.744 55 E HN 0.358 nan 8.360 nan 0.000 0.451 56 P HA -0.123 nan 4.420 nan 0.000 0.216 56 P C 1.184 178.349 177.300 -0.224 0.000 1.150 56 P CA 2.144 65.141 63.100 -0.172 0.000 0.843 56 P CB -0.128 31.482 31.700 -0.150 0.000 0.787 57 T N -1.373 112.984 114.554 -0.329 0.000 2.896 57 T HA -0.062 4.306 4.350 0.029 0.000 0.263 57 T C 1.865 176.219 174.700 -0.576 0.000 1.050 57 T CA 0.731 62.576 62.100 -0.426 0.000 1.140 57 T CB -0.380 68.421 68.868 -0.112 0.000 0.877 57 T HN 0.083 nan 8.240 nan 0.000 0.457 58 R N 1.151 121.194 120.500 -0.762 0.000 2.091 58 R HA -0.090 4.268 4.340 0.029 0.000 0.238 58 R C 2.472 178.564 176.300 -0.346 0.000 1.136 58 R CA 1.527 57.216 56.100 -0.686 0.000 0.959 58 R CB -0.081 29.809 30.300 -0.683 0.000 0.856 58 R HN 0.251 nan 8.270 nan 0.000 0.437 59 K N -0.852 119.356 120.400 -0.320 0.000 2.025 59 K HA -0.080 4.258 4.320 0.029 0.000 0.207 59 K C 1.983 178.436 176.600 -0.245 0.000 1.049 59 K CA 1.447 57.607 56.287 -0.212 0.000 0.933 59 K CB -0.312 32.103 32.500 -0.141 0.000 0.714 59 K HN 0.318 nan 8.250 nan 0.000 0.438 60 G N 0.813 109.327 108.800 -0.477 0.000 2.491 60 G HA2 -0.256 3.722 3.960 0.029 0.000 0.218 60 G HA3 -0.256 3.722 3.960 0.029 0.000 0.218 60 G C 1.502 176.141 174.900 -0.435 0.000 1.180 60 G CA 1.178 45.850 45.100 -0.712 0.000 0.774 60 G HN 0.200 nan 8.290 nan 0.000 0.562 61 V N 0.957 120.624 119.914 -0.413 0.000 2.255 61 V HA -0.204 3.933 4.120 0.029 0.000 0.247 61 V C 2.650 178.687 176.094 -0.093 0.000 1.051 61 V CA 2.455 64.650 62.300 -0.175 0.000 1.018 61 V CB -0.527 31.265 31.823 -0.052 0.000 0.641 61 V HN 0.531 nan 8.190 nan 0.000 0.445 62 E N 0.327 120.471 120.200 -0.094 0.000 2.160 62 E HA -0.227 4.140 4.350 0.029 0.000 0.195 62 E C 2.004 178.584 176.600 -0.033 0.000 0.991 62 E CA 1.615 57.984 56.400 -0.052 0.000 0.810 62 E CB -0.127 29.539 29.700 -0.056 0.000 0.742 62 E HN 0.687 nan 8.360 nan 0.000 0.466 63 E N -0.777 119.400 120.200 -0.038 0.000 2.474 63 E HA 0.233 4.601 4.350 0.029 0.000 0.195 63 E C -0.171 176.451 176.600 0.036 0.000 1.039 63 E CA 0.065 56.465 56.400 0.000 0.000 0.881 63 E CB 0.779 30.482 29.700 0.004 0.000 0.970 63 E HN 0.241 nan 8.360 nan 0.000 0.486 64 A N 0.810 123.654 122.820 0.039 0.000 2.269 64 A HA 0.282 4.620 4.320 0.029 0.000 0.327 64 A C 0.471 178.108 177.584 0.089 0.000 1.112 64 A CA -0.491 51.600 52.037 0.091 0.000 0.865 64 A CB 0.758 19.829 19.000 0.119 0.000 1.227 64 A HN 0.032 nan 8.150 nan 0.000 0.498 65 E N -0.451 119.838 120.200 0.148 0.000 2.442 65 E HA 0.369 4.737 4.350 0.029 0.000 0.195 65 E C 0.203 176.827 176.600 0.039 0.000 1.030 65 E CA 0.741 57.207 56.400 0.110 0.000 0.869 65 E CB 0.319 30.159 29.700 0.234 0.000 0.857 65 E HN 0.712 nan 8.360 nan 0.000 0.505 66 A N 0.453 123.351 122.820 0.130 0.000 2.594 66 A HA 0.465 4.803 4.320 0.029 0.000 0.296 66 A C -1.331 176.358 177.584 0.175 0.000 1.056 66 A CA -0.661 51.471 52.037 0.159 0.000 0.693 66 A CB 1.532 20.652 19.000 0.200 0.000 1.278 66 A HN -0.023 nan 8.150 nan 0.000 0.408 67 V N 1.987 121.996 119.914 0.157 0.000 2.417 67 V HA 0.515 4.652 4.120 0.029 0.000 0.291 67 V C -0.635 175.568 176.094 0.182 0.000 1.024 67 V CA -0.478 61.884 62.300 0.103 0.000 0.861 67 V CB 1.320 33.120 31.823 -0.039 0.000 0.985 67 V HN 0.820 nan 8.190 nan 0.000 0.436 68 L N 6.724 128.034 121.223 0.145 0.000 2.265 68 L HA 0.677 5.035 4.340 0.029 0.000 0.289 68 L C -0.807 176.100 176.870 0.062 0.000 1.033 68 L CA -0.081 54.833 54.840 0.124 0.000 0.814 68 L CB 1.163 43.267 42.059 0.075 0.000 1.203 68 L HN 0.635 nan 8.230 nan 0.000 0.423 69 L N 5.036 126.286 121.223 0.045 0.000 2.362 69 L HA 0.850 5.208 4.340 0.029 0.000 0.275 69 L C 0.477 177.365 176.870 0.030 0.000 0.998 69 L CA 0.154 54.993 54.840 -0.000 0.000 0.820 69 L CB 1.865 43.874 42.059 -0.083 0.000 1.270 69 L HN 0.633 nan 8.230 nan 0.000 0.415 70 G N 2.254 111.090 108.800 0.061 0.000 3.056 70 G HA2 0.454 4.432 3.960 0.029 0.000 0.175 70 G HA3 0.454 4.432 3.960 0.029 0.000 0.175 70 G C -0.592 174.351 174.900 0.073 0.000 1.894 70 G CA 0.167 45.313 45.100 0.076 0.000 0.910 70 G HN 0.624 nan 8.290 nan 0.000 0.462 71 S N -1.960 113.807 115.700 0.112 0.000 2.570 71 S HA 0.568 5.055 4.470 0.029 0.000 0.270 71 S C -0.886 173.775 174.600 0.101 0.000 1.149 71 S CA -0.346 57.918 58.200 0.108 0.000 0.837 71 S CB 1.861 65.135 63.200 0.123 0.000 1.124 71 S HN 1.105 nan 8.310 nan 0.000 0.465 72 V N -0.985 118.968 119.914 0.065 0.000 2.914 72 V HA 1.096 5.234 4.120 0.029 0.000 0.314 72 V C 0.162 176.257 176.094 0.001 0.000 1.084 72 V CA 0.071 62.355 62.300 -0.028 0.000 0.963 72 V CB 0.715 32.453 31.823 -0.142 0.000 1.025 72 V HN 1.743 nan 8.190 nan 0.000 0.432 73 G N 0.343 109.138 108.800 -0.008 0.000 2.497 73 G HA2 0.575 4.553 3.960 0.029 0.000 0.686 73 G HA3 0.575 4.553 3.960 0.029 0.000 0.686 73 G C -0.146 174.991 174.900 0.395 0.000 1.288 73 G CA -0.198 45.005 45.100 0.170 0.000 0.899 73 G HN 2.839 nan 8.290 nan 0.000 0.608 74 G N -0.920 108.141 108.800 0.435 0.000 2.321 74 G HA2 0.750 4.728 3.960 0.029 0.000 0.298 74 G HA3 0.750 4.728 3.960 0.029 0.000 0.298 74 G C -1.856 173.091 174.900 0.078 0.000 1.385 74 G CA 0.639 45.891 45.100 0.253 0.000 0.856 74 G HN 0.872 nan 8.290 nan 0.000 0.584 75 P HA -0.134 nan 4.420 nan 0.000 0.218 75 P C 1.426 178.575 177.300 -0.252 0.000 1.148 75 P CA 1.298 64.330 63.100 -0.113 0.000 0.822 75 P CB 0.195 31.829 31.700 -0.110 0.000 0.784 76 K N -1.341 118.728 120.400 -0.552 0.000 2.280 76 K HA -0.115 4.222 4.320 0.029 0.000 0.202 76 K C 1.419 177.484 176.600 -0.892 0.000 1.047 76 K CA 1.162 56.895 56.287 -0.925 0.000 0.942 76 K CB -0.108 31.448 32.500 -1.573 0.000 0.739 76 K HN 0.230 nan 8.250 nan 0.000 0.457 77 W N -0.248 121.046 121.300 -0.011 0.000 2.942 77 W HA 0.103 4.778 4.660 0.025 0.000 0.260 77 W C 0.966 177.473 176.519 -0.021 0.000 1.101 77 W CA -0.474 56.861 57.345 -0.016 0.000 1.436 77 W CB -0.236 29.211 29.460 -0.023 0.000 0.883 77 W HN -0.004 nan 8.180 nan 0.000 0.646 78 D N 1.181 121.681 120.400 0.166 0.000 2.154 78 D HA -0.156 4.501 4.640 0.029 0.000 0.190 78 D C 2.184 178.519 176.300 0.059 0.000 1.003 78 D CA 2.038 56.100 54.000 0.103 0.000 0.849 78 D CB -0.827 40.012 40.800 0.064 0.000 0.942 78 D HN 0.113 nan 8.370 nan 0.000 0.446 79 G N -0.187 108.633 108.800 0.034 0.000 3.379 79 G HA2 0.265 4.243 3.960 0.029 0.000 0.253 79 G HA3 0.265 4.243 3.960 0.029 0.000 0.253 79 G C 0.484 175.397 174.900 0.021 0.000 1.262 79 G CA -0.290 44.820 45.100 0.017 0.000 0.959 79 G HN 0.118 nan 8.290 nan 0.000 0.524 80 L N 0.412 121.660 121.223 0.043 0.000 2.466 80 L HA 0.283 4.640 4.340 0.029 0.000 0.257 80 L C -1.564 175.321 176.870 0.024 0.000 1.189 80 L CA -1.807 53.059 54.840 0.044 0.000 0.813 80 L CB 0.702 42.809 42.059 0.080 0.000 1.118 80 L HN 0.002 nan 8.230 nan 0.000 0.471 81 P HA 0.031 nan 4.420 nan 0.000 0.267 81 P C 0.125 177.429 177.300 0.007 0.000 1.201 81 P CA -0.011 63.094 63.100 0.010 0.000 0.775 81 P CB 0.486 32.193 31.700 0.012 0.000 0.854 82 R N 1.676 122.174 120.500 -0.003 0.000 2.083 82 R HA -0.188 4.169 4.340 0.029 0.000 0.237 82 R C 2.030 178.329 176.300 -0.001 0.000 1.137 82 R CA 1.644 57.739 56.100 -0.009 0.000 0.951 82 R CB -0.371 29.917 30.300 -0.020 0.000 0.851 82 R HN 0.504 nan 8.270 nan 0.000 0.434 83 K N 1.287 121.691 120.400 0.006 0.000 2.304 83 K HA -0.178 4.159 4.320 0.029 0.000 0.204 83 K C 1.294 177.904 176.600 0.016 0.000 1.044 83 K CA 1.698 57.993 56.287 0.014 0.000 0.932 83 K CB -0.054 32.456 32.500 0.017 0.000 0.735 83 K HN 0.418 nan 8.250 nan 0.000 0.468 84 I N -2.982 117.596 120.570 0.013 0.000 3.813 84 I HA 0.264 4.452 4.170 0.029 0.000 0.323 84 I C -0.397 175.718 176.117 -0.004 0.000 1.536 84 I CA -0.878 60.428 61.300 0.010 0.000 1.083 84 I CB 0.425 38.443 38.000 0.029 0.000 1.265 84 I HN -0.202 nan 8.210 nan 0.000 0.507 85 R N 2.551 123.045 120.500 -0.011 0.000 2.537 85 R HA 0.235 4.593 4.340 0.029 0.000 0.280 85 R C -1.295 174.958 176.300 -0.078 0.000 1.058 85 R CA -1.147 54.942 56.100 -0.019 0.000 1.057 85 R CB 0.626 30.914 30.300 -0.020 0.000 0.973 85 R HN -0.002 nan 8.270 nan 0.000 0.438 86 P HA -0.259 nan 4.420 nan 0.000 0.217 86 P C 0.405 177.605 177.300 -0.167 0.000 1.158 86 P CA 1.529 64.504 63.100 -0.208 0.000 0.887 86 P CB 0.241 31.851 31.700 -0.151 0.000 0.792 87 E N -1.290 118.859 120.200 -0.085 0.000 2.085 87 E HA -0.154 4.213 4.350 0.029 0.000 0.194 87 E C 1.986 178.554 176.600 -0.053 0.000 0.994 87 E CA 1.903 58.267 56.400 -0.060 0.000 0.801 87 E CB -0.703 28.967 29.700 -0.050 0.000 0.743 87 E HN 0.233 nan 8.360 nan 0.000 0.453 88 T N -0.318 114.206 114.554 -0.050 0.000 2.788 88 T HA -0.148 4.220 4.350 0.029 0.000 0.268 88 T C 1.828 176.513 174.700 -0.025 0.000 1.044 88 T CA 1.146 63.231 62.100 -0.025 0.000 1.139 88 T CB -0.632 68.227 68.868 -0.015 0.000 0.867 88 T HN 0.408 nan 8.240 nan 0.000 0.454 89 G N 1.332 110.084 108.800 -0.081 0.000 2.446 89 G HA2 -0.184 3.793 3.960 0.029 0.000 0.217 89 G HA3 -0.184 3.793 3.960 0.029 0.000 0.217 89 G C 1.517 176.403 174.900 -0.025 0.000 1.168 89 G CA 0.562 45.599 45.100 -0.106 0.000 0.771 89 G HN 0.429 nan 8.290 nan 0.000 0.551 90 L N -0.036 121.195 121.223 0.014 0.000 1.989 90 L HA -0.088 4.270 4.340 0.029 0.000 0.211 90 L C 2.992 179.847 176.870 -0.024 0.000 1.071 90 L CA 0.951 55.832 54.840 0.069 0.000 0.749 90 L CB -0.301 41.787 42.059 0.048 0.000 0.890 90 L HN 0.226 nan 8.230 nan 0.000 0.431 91 L N -1.673 119.551 121.223 0.002 0.000 2.083 91 L HA -0.236 4.121 4.340 0.029 0.000 0.209 91 L C 2.719 179.582 176.870 -0.011 0.000 1.083 91 L CA 1.215 56.082 54.840 0.044 0.000 0.752 91 L CB -0.643 41.488 42.059 0.119 0.000 0.899 91 L HN 0.221 nan 8.230 nan 0.000 0.433 92 S N 0.033 115.711 115.700 -0.037 0.000 2.383 92 S HA -0.144 4.343 4.470 0.029 0.000 0.227 92 S C 1.852 176.334 174.600 -0.197 0.000 1.026 92 S CA 1.030 59.214 58.200 -0.027 0.000 0.981 92 S CB -0.169 63.092 63.200 0.102 0.000 0.818 92 S HN 0.272 nan 8.310 nan 0.000 0.472 93 L N 2.123 123.028 121.223 -0.531 0.000 1.989 93 L HA -0.075 4.283 4.340 0.029 0.000 0.211 93 L C 2.239 178.929 176.870 -0.300 0.000 1.071 93 L CA 1.886 56.297 54.840 -0.715 0.000 0.749 93 L CB -0.639 40.953 42.059 -0.778 0.000 0.890 93 L HN 0.197 nan 8.230 nan 0.000 0.431 94 R N -0.690 119.687 120.500 -0.205 0.000 2.075 94 R HA -0.097 4.260 4.340 0.029 0.000 0.232 94 R C 2.255 178.490 176.300 -0.110 0.000 1.126 94 R CA 1.211 57.228 56.100 -0.140 0.000 0.963 94 R CB -0.373 29.874 30.300 -0.088 0.000 0.858 94 R HN 0.303 nan 8.270 nan 0.000 0.435 95 K N 0.652 120.992 120.400 -0.101 0.000 2.062 95 K HA -0.065 4.273 4.320 0.029 0.000 0.205 95 K C 2.305 178.875 176.600 -0.050 0.000 1.051 95 K CA 1.630 57.855 56.287 -0.102 0.000 0.941 95 K CB -0.220 32.213 32.500 -0.112 0.000 0.719 95 K HN 0.216 nan 8.250 nan 0.000 0.440 96 S N 1.438 117.132 115.700 -0.011 0.000 2.374 96 S HA -0.178 4.310 4.470 0.029 0.000 0.227 96 S C 1.710 176.313 174.600 0.004 0.000 1.037 96 S CA 1.065 59.287 58.200 0.037 0.000 1.024 96 S CB -0.181 63.112 63.200 0.156 0.000 0.861 96 S HN 0.220 nan 8.310 nan 0.000 0.456 97 Q N 0.818 120.600 119.800 -0.029 0.000 2.360 97 Q HA 0.205 4.563 4.340 0.029 0.000 0.202 97 Q C -0.166 175.810 176.000 -0.039 0.000 0.915 97 Q CA 0.492 56.270 55.803 -0.043 0.000 0.943 97 Q CB -0.627 28.064 28.738 -0.078 0.000 1.064 97 Q HN 0.683 nan 8.270 nan 0.000 0.511 98 D N 0.592 120.974 120.400 -0.030 0.000 2.904 98 D HA -0.182 4.475 4.640 0.029 0.000 0.231 98 D C -1.116 175.190 176.300 0.009 0.000 1.185 98 D CA 0.285 54.293 54.000 0.013 0.000 0.783 98 D CB -1.072 39.769 40.800 0.069 0.000 0.961 98 D HN 0.227 nan 8.370 nan 0.000 0.409 99 L N 2.524 123.698 121.223 -0.081 0.000 2.358 99 L HA 0.238 4.596 4.340 0.029 0.000 0.274 99 L C 1.612 178.393 176.870 -0.148 0.000 1.136 99 L CA -0.853 53.863 54.840 -0.206 0.000 0.970 99 L CB -0.287 41.637 42.059 -0.225 0.000 1.314 99 L HN 0.246 nan 8.230 nan 0.000 0.427 100 F N 0.185 120.106 119.950 -0.049 0.000 2.661 100 F HA 0.318 4.862 4.527 0.028 0.000 0.298 100 F C 1.010 176.810 175.800 0.000 0.000 1.137 100 F CA -0.405 57.589 58.000 -0.010 0.000 1.454 100 F CB -0.174 38.831 39.000 0.009 0.000 1.103 100 F HN 0.269 nan 8.300 nan 0.000 0.577 101 A N 1.282 123.934 122.820 -0.280 0.000 2.310 101 A HA 0.475 4.813 4.320 0.029 0.000 0.304 101 A C -1.101 176.379 177.584 -0.174 0.000 1.231 101 A CA -0.653 51.298 52.037 -0.143 0.000 0.799 101 A CB 0.202 19.078 19.000 -0.207 0.000 1.162 101 A HN 0.223 nan 8.150 nan 0.000 0.486 102 N N 2.357 121.008 118.700 -0.082 0.000 2.439 102 N HA 0.468 5.225 4.740 0.029 0.000 0.249 102 N C -1.438 174.019 175.510 -0.088 0.000 1.003 102 N CA -0.260 52.733 53.050 -0.094 0.000 0.942 102 N CB 0.490 38.955 38.487 -0.038 0.000 1.115 102 N HN 0.439 nan 8.380 nan 0.000 0.505 103 L N 3.945 125.092 121.223 -0.128 0.000 2.255 103 L HA 0.461 4.818 4.340 0.029 0.000 0.289 103 L C 0.195 177.027 176.870 -0.062 0.000 1.046 103 L CA -0.029 54.749 54.840 -0.104 0.000 0.816 103 L CB 0.769 42.727 42.059 -0.168 0.000 1.197 103 L HN 0.394 nan 8.230 nan 0.000 0.427 104 R N 5.003 125.482 120.500 -0.035 0.000 2.412 104 R HA 0.419 4.777 4.340 0.029 0.000 0.304 104 R C -2.545 173.753 176.300 -0.002 0.000 1.066 104 R CA -1.552 54.540 56.100 -0.013 0.000 0.923 104 R CB 1.609 31.901 30.300 -0.013 0.000 1.156 104 R HN 0.301 nan 8.270 nan 0.000 0.513 105 P HA 0.273 nan 4.420 nan 0.000 0.290 105 P C -1.217 176.088 177.300 0.009 0.000 1.276 105 P CA -0.587 62.519 63.100 0.011 0.000 0.808 105 P CB 1.875 33.591 31.700 0.026 0.000 0.966 106 A N 3.136 125.953 122.820 -0.005 0.000 2.311 106 A HA 0.616 4.954 4.320 0.029 0.000 0.306 106 A C -0.371 177.186 177.584 -0.045 0.000 1.189 106 A CA -0.625 51.408 52.037 -0.006 0.000 0.791 106 A CB 0.705 19.708 19.000 0.005 0.000 1.172 106 A HN 0.494 nan 8.150 nan 0.000 0.481 107 K N 2.163 122.510 120.400 -0.089 0.000 2.378 107 K HA 0.609 4.946 4.320 0.029 0.000 0.252 107 K C -1.575 174.904 176.600 -0.201 0.000 0.931 107 K CA -0.495 55.656 56.287 -0.227 0.000 0.794 107 K CB 2.062 34.274 32.500 -0.479 0.000 1.181 107 K HN 0.386 nan 8.250 nan 0.000 0.425 108 V N 5.643 125.458 119.914 -0.165 0.000 2.304 108 V HA 0.289 4.427 4.120 0.029 0.000 0.269 108 V C -0.430 175.612 176.094 -0.087 0.000 1.036 108 V CA -0.625 61.641 62.300 -0.057 0.000 0.840 108 V CB -0.233 31.584 31.823 -0.011 0.000 1.036 108 V HN 0.632 nan 8.190 nan 0.000 0.466 109 F N 6.719 126.685 119.950 0.026 0.000 2.572 109 F HA 0.234 4.776 4.527 0.026 0.000 0.370 109 F C -1.393 174.418 175.800 0.019 0.000 1.103 109 F CA -1.822 56.193 58.000 0.024 0.000 1.286 109 F CB 0.142 39.158 39.000 0.026 0.000 1.105 109 F HN 0.335 nan 8.300 nan 0.000 0.583 110 P HA -0.047 nan 4.420 nan 0.000 0.257 110 P C 0.762 178.130 177.300 0.113 0.000 1.153 110 P CA 1.522 64.689 63.100 0.112 0.000 0.762 110 P CB 0.026 31.787 31.700 0.103 0.000 0.743 111 G N 2.824 111.672 108.800 0.079 0.000 2.217 111 G HA2 -0.267 3.711 3.960 0.029 0.000 0.246 111 G HA3 -0.267 3.711 3.960 0.029 0.000 0.246 111 G C 0.546 175.488 174.900 0.070 0.000 0.990 111 G CA 0.048 45.187 45.100 0.066 0.000 0.627 111 G HN 0.509 nan 8.290 nan 0.000 0.522 112 L N 0.341 121.622 121.223 0.097 0.000 2.700 112 L HA 0.298 4.656 4.340 0.029 0.000 0.234 112 L C 2.090 179.002 176.870 0.071 0.000 1.156 112 L CA 0.267 55.163 54.840 0.093 0.000 0.946 112 L CB 0.180 42.327 42.059 0.146 0.000 1.216 112 L HN 0.122 nan 8.230 nan 0.000 0.493 113 E N 1.160 121.394 120.200 0.056 0.000 2.118 113 E HA -0.238 4.130 4.350 0.029 0.000 0.195 113 E C 2.100 178.721 176.600 0.035 0.000 0.992 113 E CA 1.233 57.657 56.400 0.041 0.000 0.804 113 E CB -0.197 29.521 29.700 0.031 0.000 0.741 113 E HN 0.459 nan 8.360 nan 0.000 0.458 114 R N 0.749 121.269 120.500 0.033 0.000 2.261 114 R HA -0.122 4.236 4.340 0.029 0.000 0.236 114 R C 1.841 178.157 176.300 0.027 0.000 1.141 114 R CA 1.152 57.268 56.100 0.027 0.000 1.001 114 R CB -0.480 29.835 30.300 0.025 0.000 0.866 114 R HN 0.221 nan 8.270 nan 0.000 0.468 115 L N 0.803 122.046 121.223 0.033 0.000 2.270 115 L HA 0.068 4.426 4.340 0.029 0.000 0.210 115 L C 1.145 178.033 176.870 0.030 0.000 1.104 115 L CA 0.181 55.039 54.840 0.031 0.000 0.804 115 L CB -0.124 41.959 42.059 0.040 0.000 0.937 115 L HN 0.204 nan 8.230 nan 0.000 0.450 116 S N 0.190 115.910 115.700 0.032 0.000 2.568 116 S HA 0.045 4.533 4.470 0.029 0.000 0.282 116 S C -0.970 173.645 174.600 0.024 0.000 1.338 116 S CA -1.147 57.071 58.200 0.030 0.000 1.045 116 S CB 0.830 64.048 63.200 0.030 0.000 0.873 116 S HN 0.064 nan 8.310 nan 0.000 0.516 117 P HA -0.044 nan 4.420 nan 0.000 0.218 117 P C 0.157 177.469 177.300 0.019 0.000 1.149 117 P CA 0.870 63.982 63.100 0.019 0.000 0.817 117 P CB -0.121 31.590 31.700 0.019 0.000 0.785 118 L N 0.125 121.361 121.223 0.022 0.000 2.452 118 L HA 0.145 4.503 4.340 0.029 0.000 0.267 118 L C 1.072 177.954 176.870 0.020 0.000 1.188 118 L CA -0.665 54.188 54.840 0.022 0.000 0.821 118 L CB -0.110 41.965 42.059 0.026 0.000 1.102 118 L HN -0.171 nan 8.230 nan 0.000 0.470 119 K N 1.772 122.183 120.400 0.018 0.000 2.527 119 K HA -0.066 4.271 4.320 0.029 0.000 0.278 119 K C 1.019 177.629 176.600 0.017 0.000 0.981 119 K CA 0.029 56.326 56.287 0.016 0.000 1.009 119 K CB 0.564 33.072 32.500 0.014 0.000 0.895 119 K HN 0.579 nan 8.250 nan 0.000 0.493 120 E N 2.609 122.819 120.200 0.016 0.000 2.086 120 E HA -0.307 4.060 4.350 0.029 0.000 0.205 120 E C 1.461 178.069 176.600 0.014 0.000 1.027 120 E CA 2.056 58.466 56.400 0.016 0.000 0.830 120 E CB -0.012 29.697 29.700 0.016 0.000 0.751 120 E HN 0.525 nan 8.360 nan 0.000 0.456 121 E N 0.373 120.580 120.200 0.011 0.000 2.187 121 E HA -0.186 4.182 4.350 0.029 0.000 0.199 121 E C 1.976 178.580 176.600 0.007 0.000 1.004 121 E CA 1.182 57.587 56.400 0.007 0.000 0.813 121 E CB -0.149 29.555 29.700 0.006 0.000 0.736 121 E HN 0.406 nan 8.360 nan 0.000 0.468 122 I N -0.293 120.284 120.570 0.012 0.000 3.081 122 I HA 0.035 4.222 4.170 0.029 0.000 0.274 122 I C 2.145 178.273 176.117 0.018 0.000 1.178 122 I CA 0.519 61.828 61.300 0.015 0.000 1.460 122 I CB -0.030 37.984 38.000 0.022 0.000 1.137 122 I HN 0.084 nan 8.210 nan 0.000 0.443 123 A N 0.840 123.672 122.820 0.019 0.000 2.016 123 A HA -0.076 4.261 4.320 0.029 0.000 0.217 123 A C 1.525 179.116 177.584 0.012 0.000 1.162 123 A CA 0.158 52.207 52.037 0.019 0.000 0.662 123 A CB -0.394 18.620 19.000 0.023 0.000 0.812 123 A HN 0.286 nan 8.150 nan 0.000 0.450 124 R N -0.108 120.398 120.500 0.010 0.000 2.485 124 R HA 0.188 4.545 4.340 0.029 0.000 0.304 124 R C 1.193 177.489 176.300 -0.005 0.000 0.934 124 R CA 1.142 57.245 56.100 0.005 0.000 1.102 124 R CB -0.415 29.887 30.300 0.004 0.000 0.906 124 R HN 0.863 nan 8.270 nan 0.000 0.407 125 G N 2.450 111.243 108.800 -0.012 0.000 2.179 125 G HA2 -0.273 3.704 3.960 0.029 0.000 0.260 125 G HA3 -0.273 3.704 3.960 0.029 0.000 0.260 125 G C 0.082 174.964 174.900 -0.030 0.000 0.977 125 G CA 0.055 45.140 45.100 -0.024 0.000 0.641 125 G HN 0.569 nan 8.290 nan 0.000 0.533 126 V N 1.080 120.980 119.914 -0.024 0.000 2.599 126 V HA 0.441 4.578 4.120 0.029 0.000 0.300 126 V C 0.415 176.480 176.094 -0.048 0.000 1.034 126 V CA 1.240 63.532 62.300 -0.014 0.000 1.115 126 V CB 1.560 33.386 31.823 0.005 0.000 0.934 126 V HN 0.466 nan 8.190 nan 0.000 0.485 127 D N 3.836 124.221 120.400 -0.025 0.000 2.634 127 D HA 0.171 4.829 4.640 0.029 0.000 0.236 127 D C -1.295 175.006 176.300 0.001 0.000 1.323 127 D CA -0.195 53.776 54.000 -0.047 0.000 0.884 127 D CB 1.338 42.095 40.800 -0.071 0.000 1.496 127 D HN 0.350 nan 8.370 nan 0.000 0.525 128 V N 3.636 123.559 119.914 0.015 0.000 2.448 128 V HA 0.640 4.777 4.120 0.029 0.000 0.295 128 V C -1.167 174.932 176.094 0.007 0.000 1.025 128 V CA -0.834 61.490 62.300 0.041 0.000 0.859 128 V CB 1.531 33.400 31.823 0.076 0.000 0.988 128 V HN 0.422 nan 8.190 nan 0.000 0.431 129 L N 8.522 129.745 121.223 0.000 0.000 2.255 129 L HA 0.553 4.911 4.340 0.029 0.000 0.289 129 L C -0.372 176.476 176.870 -0.038 0.000 1.046 129 L CA -0.004 54.828 54.840 -0.015 0.000 0.816 129 L CB 0.856 42.909 42.059 -0.010 0.000 1.197 129 L HN 0.517 nan 8.230 nan 0.000 0.427 130 I N 6.702 127.249 120.570 -0.039 0.000 2.352 130 I HA 0.173 4.361 4.170 0.029 0.000 0.290 130 I C -0.055 176.038 176.117 -0.040 0.000 1.036 130 I CA -0.318 60.953 61.300 -0.049 0.000 1.336 130 I CB 1.083 39.057 38.000 -0.043 0.000 1.407 130 I HN 0.221 nan 8.210 nan 0.000 0.497 131 V N 7.918 127.808 119.914 -0.041 0.000 2.318 131 V HA 0.338 4.475 4.120 0.029 0.000 0.271 131 V C 0.548 176.652 176.094 0.017 0.000 1.030 131 V CA -0.708 61.578 62.300 -0.024 0.000 0.844 131 V CB 0.999 32.800 31.823 -0.036 0.000 1.015 131 V HN 0.680 nan 8.190 nan 0.000 0.460 132 R N 3.886 124.399 120.500 0.021 0.000 2.346 132 R HA 0.341 4.698 4.340 0.029 0.000 0.311 132 R C -0.060 176.299 176.300 0.099 0.000 0.983 132 R CA -0.601 55.529 56.100 0.049 0.000 0.880 132 R CB 1.131 31.450 30.300 0.032 0.000 1.100 132 R HN 0.640 nan 8.270 nan 0.000 0.453 133 E N 4.339 124.635 120.200 0.160 0.000 2.344 133 E HA -0.029 4.339 4.350 0.029 0.000 0.270 133 E C -0.298 176.444 176.600 0.236 0.000 1.021 133 E CA 0.082 56.630 56.400 0.247 0.000 0.887 133 E CB 1.275 31.173 29.700 0.331 0.000 0.997 133 E HN 0.600 nan 8.360 nan 0.000 0.429 134 L N 4.174 125.541 121.223 0.241 0.000 2.642 134 L HA 0.059 4.417 4.340 0.029 0.000 0.233 134 L C 1.769 178.798 176.870 0.265 0.000 1.077 134 L CA 1.180 56.149 54.840 0.215 0.000 0.879 134 L CB 0.188 42.313 42.059 0.110 0.000 1.151 134 L HN 0.648 nan 8.230 nan 0.000 0.495 135 T N -3.662 111.009 114.554 0.194 0.000 3.054 135 T HA 0.533 4.900 4.350 0.029 0.000 0.255 135 T C 0.757 175.421 174.700 -0.060 0.000 1.035 135 T CA 0.233 62.292 62.100 -0.069 0.000 0.941 135 T CB 0.254 69.083 68.868 -0.065 0.000 1.026 135 T HN 0.226 nan 8.240 nan 0.000 0.533 136 G N -0.567 108.393 108.800 0.267 0.000 3.247 136 G HA2 0.673 4.651 3.960 0.029 0.000 0.226 136 G HA3 0.673 4.651 3.960 0.029 0.000 0.226 136 G C 0.312 175.240 174.900 0.047 0.000 1.220 136 G CA -0.272 44.929 45.100 0.168 0.000 0.875 136 G HN 0.995 nan 8.290 nan 0.000 0.606 137 G N -1.015 107.453 108.800 -0.555 0.000 2.642 137 G HA2 -0.154 3.824 3.960 0.029 0.000 0.231 137 G HA3 -0.154 3.824 3.960 0.029 0.000 0.231 137 G C 1.088 175.797 174.900 -0.318 0.000 1.338 137 G CA 0.375 45.070 45.100 -0.675 0.000 0.883 137 G HN 1.404 nan 8.290 nan 0.000 0.570 138 I N -0.747 119.630 120.570 -0.321 0.000 2.361 138 I HA -0.108 4.080 4.170 0.029 0.000 0.251 138 I C 2.413 178.482 176.117 -0.080 0.000 1.133 138 I CA 1.780 62.965 61.300 -0.191 0.000 1.413 138 I CB -0.148 37.738 38.000 -0.191 0.000 1.073 138 I HN 0.540 nan 8.210 nan 0.000 0.424 139 Y N -0.201 119.929 120.300 -0.284 0.000 2.421 139 Y HA -0.103 4.452 4.550 0.008 0.000 0.292 139 Y C 1.468 176.899 175.900 -0.781 0.000 1.136 139 Y CA 0.914 58.692 58.100 -0.536 0.000 1.255 139 Y CB -0.575 37.468 38.460 -0.694 0.000 0.991 139 Y HN 0.225 nan 8.280 nan 0.000 0.552 140 F N -1.777 118.211 119.950 0.063 0.000 2.798 140 F HA 0.417 4.961 4.527 0.028 0.000 0.328 140 F C 1.494 177.278 175.800 -0.027 0.000 1.098 140 F CA -0.664 57.343 58.000 0.011 0.000 1.172 140 F CB -0.191 38.814 39.000 0.008 0.000 1.072 140 F HN -0.229 nan 8.300 nan 0.000 0.555 141 G N 1.012 109.851 108.800 0.065 0.000 2.483 141 G HA2 0.456 4.434 3.960 0.029 0.000 0.248 141 G HA3 0.456 4.434 3.960 0.029 0.000 0.248 141 G C -0.317 174.602 174.900 0.033 0.000 1.248 141 G CA -0.186 44.923 45.100 0.015 0.000 0.838 141 G HN 0.213 nan 8.290 nan 0.000 0.566 142 E N 1.198 121.420 120.200 0.037 0.000 2.299 142 E HA 0.339 4.707 4.350 0.029 0.000 0.265 142 E C -2.442 174.198 176.600 0.066 0.000 0.911 142 E CA -1.725 54.712 56.400 0.062 0.000 0.789 142 E CB 1.980 31.716 29.700 0.060 0.000 1.246 142 E HN 0.262 nan 8.360 nan 0.000 0.427 143 P HA 0.117 nan 4.420 nan 0.000 0.272 143 P C -0.862 176.610 177.300 0.286 0.000 1.230 143 P CA -0.171 63.055 63.100 0.210 0.000 0.788 143 P CB 0.530 32.367 31.700 0.228 0.000 0.949 144 R N -0.083 120.559 120.500 0.237 0.000 2.764 144 R HA 0.879 5.236 4.340 0.029 0.000 0.270 144 R C -0.810 175.240 176.300 -0.417 0.000 1.014 144 R CA -1.008 55.030 56.100 -0.102 0.000 0.904 144 R CB 1.430 31.666 30.300 -0.108 0.000 1.236 144 R HN 0.695 nan 8.270 nan 0.000 0.466 145 G N 0.754 108.923 108.800 -1.051 0.000 2.352 145 G HA2 0.339 4.317 3.960 0.029 0.000 0.302 145 G HA3 0.339 4.317 3.960 0.029 0.000 0.302 145 G C -1.419 172.663 174.900 -1.363 0.000 1.370 145 G CA -0.525 43.982 45.100 -0.989 0.000 0.918 145 G HN 0.877 nan 8.290 nan 0.000 0.610 146 M N -0.400 118.753 119.600 -0.744 0.000 2.421 146 M HA 0.836 5.334 4.480 0.029 0.000 0.287 146 M C -0.283 175.929 176.300 -0.148 0.000 1.183 146 M CA -0.522 54.495 55.300 -0.473 0.000 0.916 146 M CB 2.312 34.740 32.600 -0.286 0.000 1.701 146 M HN 1.462 nan 8.290 nan 0.000 0.470 147 S N 1.092 116.807 115.700 0.025 0.000 2.801 147 S HA 0.512 4.999 4.470 0.029 0.000 0.312 147 S C 0.391 175.021 174.600 0.050 0.000 1.112 147 S CA -0.573 57.676 58.200 0.081 0.000 0.943 147 S CB 1.615 64.919 63.200 0.173 0.000 1.269 147 S HN 0.868 nan 8.310 nan 0.000 0.558 148 E N 0.304 120.532 120.200 0.048 0.000 2.077 148 E HA -0.080 4.287 4.350 0.029 0.000 0.193 148 E C 2.215 178.842 176.600 0.044 0.000 0.989 148 E CA 1.236 57.657 56.400 0.034 0.000 0.800 148 E CB -0.406 29.310 29.700 0.027 0.000 0.746 148 E HN 0.687 nan 8.360 nan 0.000 0.452 149 A N 1.148 124.007 122.820 0.065 0.000 1.872 149 A HA -0.121 4.216 4.320 0.029 0.000 0.214 149 A C 0.990 178.627 177.584 0.088 0.000 1.187 149 A CA 1.418 53.495 52.037 0.067 0.000 0.614 149 A CB -0.091 18.947 19.000 0.063 0.000 0.826 149 A HN 0.381 nan 8.150 nan 0.000 0.442 150 E N -3.268 117.018 120.200 0.145 0.000 2.456 150 E HA 0.723 5.091 4.350 0.029 0.000 0.278 150 E C -0.971 175.772 176.600 0.239 0.000 1.034 150 E CA -0.742 55.771 56.400 0.188 0.000 0.846 150 E CB 1.235 31.064 29.700 0.215 0.000 1.460 150 E HN 0.553 nan 8.360 nan 0.000 0.463 151 A N 0.309 123.270 122.820 0.235 0.000 2.549 151 A HA 0.781 5.119 4.320 0.029 0.000 0.297 151 A C -2.104 175.608 177.584 0.214 0.000 1.061 151 A CA -0.723 51.338 52.037 0.041 0.000 0.690 151 A CB 0.884 19.818 19.000 -0.110 0.000 1.287 151 A HN 0.763 nan 8.150 nan 0.000 0.402 152 W N 0.678 121.971 121.300 -0.012 0.000 3.217 152 W HA 0.783 5.462 4.660 0.031 0.000 0.323 152 W C -1.187 175.322 176.519 -0.016 0.000 1.216 152 W CA -0.661 56.676 57.345 -0.013 0.000 1.194 152 W CB 0.878 30.330 29.460 -0.013 0.000 1.397 152 W HN 0.657 nan 8.180 nan 0.000 0.537 153 N N 0.140 118.909 118.700 0.116 0.000 2.455 153 N HA 0.732 5.490 4.740 0.029 0.000 0.278 153 N C -1.554 174.008 175.510 0.088 0.000 1.291 153 N CA -0.944 52.135 53.050 0.047 0.000 0.780 153 N CB 2.568 41.045 38.487 -0.017 0.000 1.520 153 N HN 0.419 nan 8.380 nan 0.000 0.486 154 T N 0.434 115.015 114.554 0.047 0.000 2.864 154 T HA 0.224 4.592 4.350 0.029 0.000 0.299 154 T C -0.858 173.817 174.700 -0.041 0.000 1.011 154 T CA -0.446 61.670 62.100 0.026 0.000 0.975 154 T CB 0.925 69.820 68.868 0.045 0.000 0.962 154 T HN 0.394 nan 8.240 nan 0.000 0.448 155 E N 4.165 124.331 120.200 -0.056 0.000 2.166 155 E HA 0.302 4.670 4.350 0.029 0.000 0.279 155 E C 0.025 176.565 176.600 -0.101 0.000 1.095 155 E CA -0.457 55.874 56.400 -0.115 0.000 0.888 155 E CB 0.314 29.953 29.700 -0.102 0.000 1.041 155 E HN 0.654 nan 8.360 nan 0.000 0.414 156 R N 3.241 123.626 120.500 -0.191 0.000 2.584 156 R HA 0.481 4.839 4.340 0.029 0.000 0.276 156 R C -1.430 174.680 176.300 -0.317 0.000 1.046 156 R CA -0.905 55.099 56.100 -0.159 0.000 0.906 156 R CB 0.781 31.009 30.300 -0.120 0.000 1.215 156 R HN 0.326 nan 8.270 nan 0.000 0.449 157 Y N 0.463 120.777 120.300 0.024 0.000 2.545 157 Y HA 0.474 5.038 4.550 0.024 0.000 0.348 157 Y C 0.100 175.999 175.900 -0.001 0.000 1.002 157 Y CA -0.420 57.737 58.100 0.095 0.000 1.039 157 Y CB 2.857 41.493 38.460 0.293 0.000 1.271 157 Y HN 0.881 nan 8.280 nan 0.000 0.467 158 S N 1.096 116.937 115.700 0.235 0.000 2.718 158 S HA 0.424 4.911 4.470 0.029 0.000 0.300 158 S C 0.866 175.676 174.600 0.350 0.000 1.117 158 S CA -0.878 57.425 58.200 0.171 0.000 1.002 158 S CB 2.036 65.284 63.200 0.079 0.000 1.092 158 S HN 0.789 nan 8.310 nan 0.000 0.542 159 K N 1.006 121.637 120.400 0.384 0.000 2.009 159 K HA -0.027 4.311 4.320 0.029 0.000 0.210 159 K C -0.812 175.811 176.600 0.040 0.000 1.049 159 K CA 1.610 58.039 56.287 0.237 0.000 0.929 159 K CB -1.210 31.398 32.500 0.181 0.000 0.714 159 K HN 0.559 nan 8.250 nan 0.000 0.440 160 P HA -0.136 nan 4.420 nan 0.000 0.222 160 P C 0.365 177.601 177.300 -0.106 0.000 1.147 160 P CA 1.374 64.442 63.100 -0.054 0.000 0.790 160 P CB 0.023 31.695 31.700 -0.047 0.000 0.780 161 E N -0.323 119.856 120.200 -0.036 0.000 2.076 161 E HA -0.059 4.309 4.350 0.029 0.000 0.190 161 E C 2.111 178.650 176.600 -0.102 0.000 0.979 161 E CA 0.748 57.129 56.400 -0.032 0.000 0.807 161 E CB -0.395 29.416 29.700 0.186 0.000 0.761 161 E HN 0.036 nan 8.360 nan 0.000 0.454 162 V N 1.695 121.520 119.914 -0.148 0.000 2.307 162 V HA -0.238 3.900 4.120 0.029 0.000 0.245 162 V C 2.059 177.918 176.094 -0.392 0.000 1.045 162 V CA 1.765 63.774 62.300 -0.485 0.000 1.024 162 V CB -0.474 30.976 31.823 -0.621 0.000 0.651 162 V HN 0.221 nan 8.190 nan 0.000 0.449 163 E N 0.447 120.495 120.200 -0.253 0.000 2.097 163 E HA -0.283 4.085 4.350 0.029 0.000 0.196 163 E C 2.402 178.928 176.600 -0.123 0.000 1.000 163 E CA 1.892 58.187 56.400 -0.175 0.000 0.804 163 E CB -0.199 29.423 29.700 -0.131 0.000 0.740 163 E HN 0.695 nan 8.360 nan 0.000 0.454 164 R N 0.417 120.809 120.500 -0.180 0.000 2.075 164 R HA 0.017 4.375 4.340 0.029 0.000 0.226 164 R C 2.368 178.700 176.300 0.053 0.000 1.114 164 R CA 0.955 56.959 56.100 -0.160 0.000 0.972 164 R CB -0.800 29.180 30.300 -0.534 0.000 0.869 164 R HN 0.028 nan 8.270 nan 0.000 0.437 165 V N 1.505 121.428 119.914 0.016 0.000 2.626 165 V HA -0.115 4.022 4.120 0.029 0.000 0.252 165 V C 2.325 178.466 176.094 0.078 0.000 1.067 165 V CA 1.779 64.191 62.300 0.187 0.000 1.081 165 V CB -0.227 31.711 31.823 0.192 0.000 0.686 165 V HN 0.511 nan 8.190 nan 0.000 0.468 166 A N -0.192 122.623 122.820 -0.009 0.000 1.898 166 A HA -0.201 4.137 4.320 0.029 0.000 0.216 166 A C 2.340 180.040 177.584 0.194 0.000 1.181 166 A CA 1.817 53.882 52.037 0.048 0.000 0.620 166 A CB -0.610 18.400 19.000 0.016 0.000 0.819 166 A HN 0.536 nan 8.150 nan 0.000 0.442 167 R N -0.674 119.918 120.500 0.155 0.000 2.081 167 R HA -0.089 4.268 4.340 0.029 0.000 0.235 167 R C 2.010 178.375 176.300 0.108 0.000 1.131 167 R CA 1.571 57.768 56.100 0.161 0.000 0.960 167 R CB -0.414 29.975 30.300 0.148 0.000 0.856 167 R HN 0.327 nan 8.270 nan 0.000 0.436 168 V N 0.506 120.489 119.914 0.115 0.000 2.343 168 V HA -0.252 3.885 4.120 0.029 0.000 0.247 168 V C 2.292 178.380 176.094 -0.009 0.000 1.051 168 V CA 2.016 64.357 62.300 0.069 0.000 1.036 168 V CB -0.539 31.334 31.823 0.084 0.000 0.654 168 V HN 0.516 nan 8.190 nan 0.000 0.451 169 A N -0.897 121.889 122.820 -0.056 0.000 1.929 169 A HA -0.121 4.217 4.320 0.029 0.000 0.216 169 A C 2.000 179.401 177.584 -0.306 0.000 1.176 169 A CA 1.462 53.391 52.037 -0.180 0.000 0.628 169 A CB -0.612 18.246 19.000 -0.235 0.000 0.816 169 A HN 0.466 nan 8.150 nan 0.000 0.444 170 F N 0.525 120.299 119.950 -0.294 0.000 2.113 170 F HA -0.125 4.422 4.527 0.034 0.000 0.297 170 F C 2.544 178.094 175.800 -0.418 0.000 1.103 170 F CA 1.598 59.282 58.000 -0.526 0.000 1.248 170 F CB -0.252 38.016 39.000 -1.221 0.000 0.999 170 F HN 0.170 nan 8.300 nan 0.000 0.475 171 E N 0.341 120.464 120.200 -0.128 0.000 2.085 171 E HA -0.225 4.142 4.350 0.029 0.000 0.194 171 E C 2.431 179.044 176.600 0.022 0.000 0.994 171 E CA 1.252 57.657 56.400 0.008 0.000 0.801 171 E CB -0.776 28.968 29.700 0.073 0.000 0.743 171 E HN 0.373 nan 8.360 nan 0.000 0.453 172 A N 1.550 124.368 122.820 -0.003 0.000 1.877 172 A HA -0.094 4.244 4.320 0.029 0.000 0.216 172 A C 2.435 180.020 177.584 0.001 0.000 1.186 172 A CA 2.136 54.185 52.037 0.020 0.000 0.620 172 A CB -0.621 18.380 19.000 0.002 0.000 0.822 172 A HN 0.274 nan 8.150 nan 0.000 0.443 173 A N -0.862 121.928 122.820 -0.050 0.000 2.070 173 A HA -0.128 4.210 4.320 0.029 0.000 0.220 173 A C 2.193 179.789 177.584 0.020 0.000 1.159 173 A CA 1.517 53.533 52.037 -0.035 0.000 0.656 173 A CB -0.440 18.501 19.000 -0.099 0.000 0.800 173 A HN 0.523 nan 8.150 nan 0.000 0.453 174 R N -0.454 120.069 120.500 0.038 0.000 2.189 174 R HA 0.021 4.379 4.340 0.029 0.000 0.218 174 R C 0.686 177.023 176.300 0.062 0.000 1.074 174 R CA 1.009 57.155 56.100 0.077 0.000 0.991 174 R CB -0.041 30.329 30.300 0.117 0.000 0.883 174 R HN 0.352 nan 8.270 nan 0.000 0.457 175 K N -0.225 120.204 120.400 0.049 0.000 2.675 175 K HA 0.167 4.505 4.320 0.029 0.000 0.213 175 K C 0.230 176.850 176.600 0.032 0.000 1.074 175 K CA -0.045 56.265 56.287 0.039 0.000 1.172 175 K CB 0.681 33.203 32.500 0.037 0.000 0.927 175 K HN 0.031 nan 8.250 nan 0.000 0.471 176 R N -0.929 119.590 120.500 0.033 0.000 2.917 176 R HA 0.307 4.664 4.340 0.029 0.000 0.092 176 R C 0.343 176.661 176.300 0.030 0.000 0.538 176 R CA -0.632 55.484 56.100 0.028 0.000 0.340 176 R CB 0.521 30.836 30.300 0.025 0.000 0.324 176 R HN -0.088 nan 8.270 nan 0.000 0.318 177 R N 1.324 121.845 120.500 0.035 0.000 2.397 177 R HA 0.247 4.605 4.340 0.029 0.000 0.241 177 R C -0.419 175.917 176.300 0.061 0.000 0.914 177 R CA 0.045 56.169 56.100 0.039 0.000 1.071 177 R CB 0.465 30.787 30.300 0.036 0.000 1.116 177 R HN 0.368 nan 8.270 nan 0.000 0.524 178 K N 0.737 121.176 120.400 0.066 0.000 3.117 178 K HA -0.220 4.118 4.320 0.029 0.000 0.269 178 K C -0.775 175.905 176.600 0.133 0.000 1.098 178 K CA 0.814 57.152 56.287 0.085 0.000 0.785 178 K CB -1.669 30.883 32.500 0.085 0.000 1.242 178 K HN 0.309 nan 8.250 nan 0.000 0.491 179 H N -0.420 118.638 119.070 -0.020 0.000 2.727 179 H HA 0.452 5.026 4.556 0.030 0.000 0.330 179 H C -1.199 174.085 175.328 -0.073 0.000 0.986 179 H CA -0.646 55.383 56.048 -0.032 0.000 1.251 179 H CB 1.145 30.892 29.762 -0.026 0.000 1.493 179 H HN -0.024 nan 8.280 nan 0.000 0.515 180 V N 6.588 126.257 119.914 -0.408 0.000 2.370 180 V HA 0.248 4.385 4.120 0.029 0.000 0.283 180 V C -0.293 175.470 176.094 -0.552 0.000 1.023 180 V CA -0.803 61.187 62.300 -0.516 0.000 0.857 180 V CB 1.581 33.004 31.823 -0.667 0.000 0.985 180 V HN 0.620 nan 8.190 nan 0.000 0.443 181 V N 4.658 124.312 119.914 -0.434 0.000 2.348 181 V HA 0.279 4.417 4.120 0.029 0.000 0.270 181 V C 0.586 176.574 176.094 -0.176 0.000 1.037 181 V CA 0.022 62.161 62.300 -0.268 0.000 0.872 181 V CB 1.390 33.128 31.823 -0.142 0.000 1.002 181 V HN 0.876 nan 8.190 nan 0.000 0.464 182 S N 4.462 120.094 115.700 -0.113 0.000 2.565 182 S HA 0.605 5.092 4.470 0.029 0.000 0.274 182 S C -0.442 174.221 174.600 0.106 0.000 1.309 182 S CA -0.411 57.847 58.200 0.098 0.000 1.043 182 S CB 1.081 64.459 63.200 0.297 0.000 0.939 182 S HN 0.491 nan 8.310 nan 0.000 0.504 183 V N 5.137 125.097 119.914 0.076 0.000 2.531 183 V HA 0.513 4.651 4.120 0.029 0.000 0.301 183 V C -0.621 175.409 176.094 -0.108 0.000 1.034 183 V CA -0.718 61.557 62.300 -0.040 0.000 0.865 183 V CB 1.640 33.398 31.823 -0.109 0.000 0.995 183 V HN 1.037 nan 8.190 nan 0.000 0.424 184 D N 3.740 124.122 120.400 -0.029 0.000 2.837 184 D HA 0.547 5.204 4.640 0.029 0.000 0.294 184 D C -0.375 175.964 176.300 0.066 0.000 1.158 184 D CA -0.840 53.174 54.000 0.024 0.000 1.073 184 D CB 1.310 42.195 40.800 0.141 0.000 1.419 184 D HN 0.184 nan 8.370 nan 0.000 0.584 185 K N -0.929 119.569 120.400 0.163 0.000 3.084 185 K HA 0.597 4.935 4.320 0.029 0.000 0.210 185 K C 0.528 177.207 176.600 0.132 0.000 1.137 185 K CA -0.109 56.240 56.287 0.105 0.000 1.010 185 K CB 0.008 32.537 32.500 0.047 0.000 0.806 185 K HN 0.475 nan 8.250 nan 0.000 0.460 186 A N 0.782 123.757 122.820 0.259 0.000 2.076 186 A HA -0.200 4.137 4.320 0.029 0.000 0.220 186 A C 1.513 179.172 177.584 0.125 0.000 1.160 186 A CA 1.844 54.010 52.037 0.215 0.000 0.653 186 A CB -0.616 18.526 19.000 0.237 0.000 0.801 186 A HN 0.639 nan 8.150 nan 0.000 0.455 187 N N -0.443 118.253 118.700 -0.007 0.000 2.494 187 N HA -0.028 4.729 4.740 0.029 0.000 0.182 187 N C 0.863 176.304 175.510 -0.114 0.000 1.076 187 N CA 1.720 54.688 53.050 -0.138 0.000 0.908 187 N CB -0.183 38.029 38.487 -0.458 0.000 0.967 187 N HN 0.300 nan 8.380 nan 0.000 0.449 188 V N -0.678 119.185 119.914 -0.085 0.000 3.371 188 V HA 0.318 4.455 4.120 0.029 0.000 0.246 188 V C 0.618 176.716 176.094 0.008 0.000 1.303 188 V CA -0.002 62.270 62.300 -0.047 0.000 1.156 188 V CB 0.378 32.162 31.823 -0.065 0.000 0.929 188 V HN 0.057 nan 8.190 nan 0.000 0.459 189 L N 0.291 121.539 121.223 0.042 0.000 2.329 189 L HA 0.491 4.848 4.340 0.029 0.000 0.279 189 L C 1.150 178.081 176.870 0.101 0.000 1.014 189 L CA -0.484 54.400 54.840 0.074 0.000 0.814 189 L CB 2.084 44.205 42.059 0.104 0.000 1.257 189 L HN -0.009 nan 8.230 nan 0.000 0.424 190 E N 1.510 121.764 120.200 0.089 0.000 2.070 190 E HA -0.184 4.184 4.350 0.029 0.000 0.197 190 E C 1.887 178.589 176.600 0.169 0.000 1.004 190 E CA 1.215 57.680 56.400 0.107 0.000 0.805 190 E CB -0.054 29.686 29.700 0.066 0.000 0.744 190 E HN 0.520 nan 8.360 nan 0.000 0.451 191 V N 0.550 120.561 119.914 0.161 0.000 2.332 191 V HA -0.267 3.870 4.120 0.029 0.000 0.248 191 V C 2.245 178.547 176.094 0.347 0.000 1.055 191 V CA 2.028 64.474 62.300 0.244 0.000 1.038 191 V CB -1.204 30.735 31.823 0.192 0.000 0.651 191 V HN 0.470 nan 8.190 nan 0.000 0.450 192 G N -0.426 108.536 108.800 0.271 0.000 2.446 192 G HA2 -0.335 3.643 3.960 0.029 0.000 0.217 192 G HA3 -0.335 3.643 3.960 0.029 0.000 0.217 192 G C 1.521 176.604 174.900 0.306 0.000 1.168 192 G CA 1.067 46.337 45.100 0.283 0.000 0.771 192 G HN 0.613 nan 8.290 nan 0.000 0.551 193 E N -0.590 119.760 120.200 0.249 0.000 2.051 193 E HA -0.154 4.213 4.350 0.029 0.000 0.192 193 E C 2.083 178.822 176.600 0.232 0.000 0.991 193 E CA 0.928 57.450 56.400 0.203 0.000 0.799 193 E CB -0.356 29.441 29.700 0.160 0.000 0.748 193 E HN 0.388 nan 8.360 nan 0.000 0.449 194 F N 0.857 120.890 119.950 0.137 0.000 2.102 194 F HA -0.197 4.346 4.527 0.027 0.000 0.298 194 F C 2.145 178.026 175.800 0.135 0.000 1.105 194 F CA 1.898 59.969 58.000 0.118 0.000 1.239 194 F CB -0.398 38.678 39.000 0.128 0.000 0.991 194 F HN 0.252 nan 8.300 nan 0.000 0.474 195 W N 2.123 123.543 121.300 0.200 0.000 2.302 195 W HA -0.319 4.363 4.660 0.036 0.000 0.320 195 W C 2.613 179.111 176.519 -0.034 0.000 1.241 195 W CA 2.580 59.957 57.345 0.054 0.000 1.264 195 W CB -0.957 28.559 29.460 0.093 0.000 1.154 195 W HN 0.132 nan 8.180 nan 0.000 0.483 196 R N 1.069 121.731 120.500 0.271 0.000 2.083 196 R HA -0.231 4.126 4.340 0.029 0.000 0.237 196 R C 2.570 178.810 176.300 -0.100 0.000 1.137 196 R CA 2.429 58.565 56.100 0.059 0.000 0.951 196 R CB -0.834 29.431 30.300 -0.057 0.000 0.851 196 R HN 0.096 nan 8.270 nan 0.000 0.434 197 K N -0.603 119.728 120.400 -0.114 0.000 2.148 197 K HA -0.090 4.248 4.320 0.029 0.000 0.204 197 K C 1.398 177.874 176.600 -0.206 0.000 1.050 197 K CA 1.823 58.024 56.287 -0.143 0.000 0.942 197 K CB 0.055 32.481 32.500 -0.124 0.000 0.724 197 K HN 0.191 nan 8.250 nan 0.000 0.446 198 T N 0.706 115.059 114.554 -0.335 0.000 2.851 198 T HA -0.041 4.327 4.350 0.029 0.000 0.262 198 T C 1.881 176.426 174.700 -0.257 0.000 1.043 198 T CA 1.109 62.977 62.100 -0.387 0.000 1.140 198 T CB -0.032 68.460 68.868 -0.628 0.000 0.872 198 T HN 0.008 nan 8.240 nan 0.000 0.446 199 V N 1.939 121.706 119.914 -0.244 0.000 2.324 199 V HA -0.166 3.971 4.120 0.029 0.000 0.250 199 V C 2.710 178.861 176.094 0.096 0.000 1.060 199 V CA 1.572 63.845 62.300 -0.046 0.000 1.042 199 V CB -0.536 31.302 31.823 0.026 0.000 0.650 199 V HN 0.386 nan 8.190 nan 0.000 0.450 200 E N -0.036 120.221 120.200 0.094 0.000 2.077 200 E HA -0.240 4.128 4.350 0.029 0.000 0.193 200 E C 2.267 178.865 176.600 -0.002 0.000 0.989 200 E CA 1.408 57.872 56.400 0.107 0.000 0.800 200 E CB -0.207 29.540 29.700 0.078 0.000 0.746 200 E HN 0.723 nan 8.360 nan 0.000 0.452 201 E N 0.087 120.250 120.200 -0.061 0.000 2.118 201 E HA -0.145 4.223 4.350 0.029 0.000 0.195 201 E C 2.058 178.588 176.600 -0.116 0.000 0.992 201 E CA 1.086 57.431 56.400 -0.092 0.000 0.804 201 E CB 0.240 29.870 29.700 -0.117 0.000 0.741 201 E HN 0.018 nan 8.360 nan 0.000 0.458 202 V N 0.028 119.866 119.914 -0.128 0.000 2.379 202 V HA -0.122 4.016 4.120 0.029 0.000 0.245 202 V C 2.350 178.216 176.094 -0.380 0.000 1.044 202 V CA 1.602 63.795 62.300 -0.179 0.000 1.036 202 V CB -0.780 30.981 31.823 -0.103 0.000 0.664 202 V HN 0.460 nan 8.190 nan 0.000 0.453 203 G N 0.368 108.909 108.800 -0.431 0.000 2.507 203 G HA2 -0.309 3.669 3.960 0.029 0.000 0.221 203 G HA3 -0.309 3.669 3.960 0.029 0.000 0.221 203 G C 1.681 176.449 174.900 -0.222 0.000 1.119 203 G CA 0.914 45.730 45.100 -0.474 0.000 0.751 203 G HN 0.470 nan 8.290 nan 0.000 0.574 204 R N 0.011 120.417 120.500 -0.157 0.000 2.241 204 R HA -0.002 4.355 4.340 0.029 0.000 0.224 204 R C 2.624 178.808 176.300 -0.193 0.000 1.101 204 R CA 0.653 56.678 56.100 -0.125 0.000 0.995 204 R CB -0.201 30.041 30.300 -0.096 0.000 0.870 204 R HN 0.345 nan 8.270 nan 0.000 0.463 205 G N -0.745 107.873 108.800 -0.305 0.000 2.813 205 G HA2 -0.122 3.855 3.960 0.029 0.000 0.209 205 G HA3 -0.122 3.855 3.960 0.029 0.000 0.209 205 G C -0.030 174.368 174.900 -0.836 0.000 1.150 205 G CA 0.080 44.857 45.100 -0.539 0.000 0.785 205 G HN 0.248 nan 8.290 nan 0.000 0.535 206 Y N 0.323 120.485 120.300 -0.231 0.000 2.562 206 Y HA 0.290 4.859 4.550 0.032 0.000 0.363 206 Y C -1.545 174.332 175.900 -0.039 0.000 0.991 206 Y CA -2.401 55.629 58.100 -0.118 0.000 1.121 206 Y CB 1.629 40.030 38.460 -0.100 0.000 1.159 206 Y HN 0.007 nan 8.280 nan 0.000 0.651 207 P HA -0.198 nan 4.420 nan 0.000 0.216 207 P C 1.036 178.382 177.300 0.077 0.000 1.150 207 P CA 1.746 64.868 63.100 0.038 0.000 0.837 207 P CB 0.352 32.050 31.700 -0.004 0.000 0.786 208 D N -0.107 120.347 120.400 0.090 0.000 2.351 208 D HA -0.063 4.594 4.640 0.029 0.000 0.216 208 D C 0.443 176.822 176.300 0.131 0.000 0.968 208 D CA 0.442 54.499 54.000 0.096 0.000 0.899 208 D CB -0.637 40.217 40.800 0.090 0.000 0.907 208 D HN 0.064 nan 8.370 nan 0.000 0.514 209 V N 0.918 120.945 119.914 0.190 0.000 2.398 209 V HA 0.556 4.694 4.120 0.029 0.000 0.286 209 V C 0.363 176.584 176.094 0.213 0.000 1.026 209 V CA -1.131 61.302 62.300 0.222 0.000 0.868 209 V CB 1.288 33.317 31.823 0.342 0.000 0.982 209 V HN 0.315 nan 8.190 nan 0.000 0.443 210 A N 5.462 128.391 122.820 0.182 0.000 2.328 210 A HA 0.737 5.075 4.320 0.029 0.000 0.284 210 A C -0.765 176.925 177.584 0.176 0.000 1.160 210 A CA -0.230 51.916 52.037 0.181 0.000 0.818 210 A CB 0.532 19.639 19.000 0.179 0.000 1.087 210 A HN 0.836 nan 8.150 nan 0.000 0.504 211 L N 1.835 123.128 121.223 0.117 0.000 2.333 211 L HA 0.701 5.058 4.340 0.029 0.000 0.280 211 L C -0.353 176.437 176.870 -0.134 0.000 1.004 211 L CA -0.032 54.805 54.840 -0.006 0.000 0.820 211 L CB 1.630 43.752 42.059 0.104 0.000 1.247 211 L HN 0.817 nan 8.230 nan 0.000 0.416 212 E N 2.864 122.904 120.200 -0.266 0.000 2.317 212 E HA 0.449 4.816 4.350 0.029 0.000 0.270 212 E C -1.517 174.823 176.600 -0.433 0.000 0.885 212 E CA -0.761 55.488 56.400 -0.252 0.000 0.760 212 E CB 1.228 30.923 29.700 -0.009 0.000 1.227 212 E HN 0.688 nan 8.360 nan 0.000 0.434 213 H N 2.242 121.307 119.070 -0.009 0.000 2.495 213 H HA 0.378 4.951 4.556 0.028 0.000 0.348 213 H C -0.591 174.655 175.328 -0.138 0.000 1.113 213 H CA -0.778 55.242 56.048 -0.046 0.000 1.195 213 H CB 1.705 31.449 29.762 -0.031 0.000 1.521 213 H HN 0.378 nan 8.280 nan 0.000 0.509 214 Q N 2.218 121.987 119.800 -0.052 0.000 2.372 214 Q HA 0.228 4.585 4.340 0.029 0.000 0.273 214 Q C -0.903 174.976 176.000 -0.202 0.000 1.078 214 Q CA -0.932 54.771 55.803 -0.166 0.000 0.806 214 Q CB 2.670 31.391 28.738 -0.029 0.000 1.332 214 Q HN 0.498 nan 8.270 nan 0.000 0.435 215 Y N 0.111 120.417 120.300 0.009 0.000 2.397 215 Y HA -0.004 4.562 4.550 0.026 0.000 0.335 215 Y C 1.631 177.424 175.900 -0.178 0.000 1.213 215 Y CA -0.241 57.805 58.100 -0.090 0.000 1.391 215 Y CB 0.190 38.602 38.460 -0.080 0.000 1.293 215 Y HN 0.489 nan 8.280 nan 0.000 0.557 216 V N 2.398 122.199 119.914 -0.189 0.000 2.324 216 V HA -0.317 3.820 4.120 0.029 0.000 0.250 216 V C 1.662 177.616 176.094 -0.233 0.000 1.060 216 V CA 2.740 64.814 62.300 -0.377 0.000 1.042 216 V CB -0.399 30.844 31.823 -0.968 0.000 0.650 216 V HN 1.026 nan 8.190 nan 0.000 0.450 217 D N 0.481 120.776 120.400 -0.175 0.000 2.144 217 D HA -0.133 4.525 4.640 0.029 0.000 0.199 217 D C 2.099 178.337 176.300 -0.104 0.000 0.984 217 D CA 1.591 55.517 54.000 -0.124 0.000 0.834 217 D CB -0.590 40.148 40.800 -0.103 0.000 0.955 217 D HN 0.551 nan 8.370 nan 0.000 0.465 218 A N 0.633 123.420 122.820 -0.056 0.000 1.897 218 A HA -0.065 4.273 4.320 0.029 0.000 0.215 218 A C 2.260 179.725 177.584 -0.198 0.000 1.181 218 A CA 1.701 53.659 52.037 -0.131 0.000 0.620 218 A CB -0.579 18.449 19.000 0.047 0.000 0.821 218 A HN 0.128 nan 8.150 nan 0.000 0.443 219 M N 0.485 120.059 119.600 -0.043 0.000 2.106 219 M HA -0.145 4.353 4.480 0.029 0.000 0.259 219 M C 2.175 178.424 176.300 -0.086 0.000 1.068 219 M CA 1.664 56.944 55.300 -0.034 0.000 1.100 219 M CB -0.823 31.694 32.600 -0.137 0.000 1.351 219 M HN 0.416 nan 8.290 nan 0.000 0.404 220 A N -0.630 122.122 122.820 -0.113 0.000 1.972 220 A HA -0.194 4.143 4.320 0.029 0.000 0.219 220 A C 2.144 179.681 177.584 -0.080 0.000 1.169 220 A CA 2.002 53.984 52.037 -0.091 0.000 0.635 220 A CB -0.687 18.259 19.000 -0.091 0.000 0.810 220 A HN 0.626 nan 8.150 nan 0.000 0.446 221 M N -1.396 118.119 119.600 -0.141 0.000 2.132 221 M HA -0.100 4.397 4.480 0.029 0.000 0.263 221 M C 2.042 178.305 176.300 -0.061 0.000 1.065 221 M CA 1.246 56.460 55.300 -0.143 0.000 1.122 221 M CB -0.666 31.791 32.600 -0.238 0.000 1.365 221 M HN 0.438 nan 8.290 nan 0.000 0.411 222 H N 0.339 119.448 119.070 0.066 0.000 2.423 222 H HA 0.025 4.597 4.556 0.028 0.000 0.297 222 H C 2.074 177.525 175.328 0.206 0.000 1.075 222 H CA 1.170 57.320 56.048 0.171 0.000 1.342 222 H CB -0.370 29.578 29.762 0.309 0.000 1.395 222 H HN 0.380 nan 8.280 nan 0.000 0.530 223 L N 0.267 121.599 121.223 0.182 0.000 2.465 223 L HA -0.062 4.295 4.340 0.029 0.000 0.224 223 L C 1.997 178.930 176.870 0.105 0.000 1.145 223 L CA 0.140 55.054 54.840 0.124 0.000 0.834 223 L CB 0.212 42.268 42.059 -0.005 0.000 0.944 223 L HN 0.059 nan 8.230 nan 0.000 0.451 224 V N -1.193 118.773 119.914 0.086 0.000 2.922 224 V HA -0.020 4.117 4.120 0.029 0.000 0.242 224 V C 2.299 178.436 176.094 0.072 0.000 1.094 224 V CA 0.861 63.198 62.300 0.061 0.000 1.106 224 V CB -0.060 31.782 31.823 0.031 0.000 0.799 224 V HN 0.323 nan 8.190 nan 0.000 0.474 225 R N 0.893 121.449 120.500 0.094 0.000 2.127 225 R HA 0.057 4.415 4.340 0.029 0.000 0.217 225 R C 1.138 177.491 176.300 0.088 0.000 1.074 225 R CA 1.326 57.477 56.100 0.085 0.000 0.991 225 R CB 0.131 30.488 30.300 0.094 0.000 0.895 225 R HN 0.572 nan 8.270 nan 0.000 0.450 226 S N -0.890 114.887 115.700 0.129 0.000 2.701 226 S HA 0.220 4.708 4.470 0.029 0.000 0.228 226 S C -2.158 172.512 174.600 0.117 0.000 0.948 226 S CA -0.934 57.312 58.200 0.076 0.000 1.129 226 S CB 1.093 64.308 63.200 0.025 0.000 1.352 226 S HN -0.067 nan 8.310 nan 0.000 0.446 227 P HA 0.038 nan 4.420 nan 0.000 0.222 227 P C 1.337 178.750 177.300 0.189 0.000 1.147 227 P CA 1.201 64.466 63.100 0.275 0.000 0.790 227 P CB -0.131 31.670 31.700 0.168 0.000 0.780 228 A N -0.243 122.604 122.820 0.045 0.000 2.235 228 A HA -0.020 4.318 4.320 0.029 0.000 0.208 228 A C 2.280 179.808 177.584 -0.092 0.000 1.172 228 A CA 0.324 52.357 52.037 -0.007 0.000 0.786 228 A CB -1.069 17.918 19.000 -0.021 0.000 0.804 228 A HN 0.028 nan 8.150 nan 0.000 0.479 229 R N -1.384 118.966 120.500 -0.249 0.000 2.276 229 R HA 0.127 4.485 4.340 0.029 0.000 0.196 229 R C -0.772 175.221 176.300 -0.513 0.000 0.961 229 R CA 0.137 55.957 56.100 -0.467 0.000 1.024 229 R CB 0.041 29.922 30.300 -0.699 0.000 0.940 229 R HN 0.450 nan 8.270 nan 0.000 0.480 230 F N -0.541 119.428 119.950 0.031 0.000 2.425 230 F HA 0.166 4.715 4.527 0.038 0.000 0.331 230 F C 1.016 176.843 175.800 0.045 0.000 1.085 230 F CA -0.928 57.107 58.000 0.058 0.000 1.028 230 F CB 1.323 40.326 39.000 0.004 0.000 1.177 230 F HN -0.147 nan 8.300 nan 0.000 0.487 231 D N 0.673 121.230 120.400 0.262 0.000 2.928 231 D HA 0.157 4.814 4.640 0.029 0.000 0.265 231 D C -0.603 175.728 176.300 0.051 0.000 1.542 231 D CA 0.730 54.806 54.000 0.127 0.000 1.133 231 D CB 0.236 41.115 40.800 0.131 0.000 1.057 231 D HN 0.102 nan 8.370 nan 0.000 0.331 232 V N 1.512 121.407 119.914 -0.032 0.000 2.483 232 V HA 0.527 4.665 4.120 0.029 0.000 0.295 232 V C -0.277 175.728 176.094 -0.147 0.000 1.035 232 V CA -0.799 61.443 62.300 -0.097 0.000 0.896 232 V CB 1.846 33.578 31.823 -0.151 0.000 0.986 232 V HN 0.127 nan 8.190 nan 0.000 0.447 233 V N 5.086 124.921 119.914 -0.132 0.000 2.487 233 V HA 0.540 4.678 4.120 0.029 0.000 0.298 233 V C -0.367 175.663 176.094 -0.108 0.000 1.028 233 V CA -0.631 61.575 62.300 -0.156 0.000 0.860 233 V CB 1.951 33.659 31.823 -0.192 0.000 0.991 233 V HN 0.604 nan 8.190 nan 0.000 0.427 234 V N 4.691 124.560 119.914 -0.076 0.000 2.604 234 V HA 0.913 5.051 4.120 0.029 0.000 0.305 234 V C -0.274 175.907 176.094 0.144 0.000 1.043 234 V CA 0.354 62.674 62.300 0.032 0.000 0.888 234 V CB 2.187 34.021 31.823 0.018 0.000 0.995 234 V HN 1.084 nan 8.190 nan 0.000 0.429 235 T N 3.258 117.895 114.554 0.138 0.000 2.718 235 T HA 0.589 4.957 4.350 0.029 0.000 0.306 235 T C 0.095 174.633 174.700 -0.269 0.000 1.485 235 T CA 0.188 62.209 62.100 -0.133 0.000 0.997 235 T CB 1.208 70.002 68.868 -0.123 0.000 1.504 235 T HN 1.163 nan 8.240 nan 0.000 0.497 236 G N 1.149 109.508 108.800 -0.735 0.000 2.570 236 G HA2 0.206 4.183 3.960 0.029 0.000 0.276 236 G HA3 0.206 4.183 3.960 0.029 0.000 0.276 236 G C 0.953 175.745 174.900 -0.180 0.000 1.346 236 G CA -0.020 44.796 45.100 -0.473 0.000 1.034 236 G HN 0.676 nan 8.290 nan 0.000 0.512 237 N N -0.851 117.803 118.700 -0.076 0.000 2.062 237 N HA -0.076 4.682 4.740 0.029 0.000 0.191 237 N C 2.279 177.556 175.510 -0.389 0.000 1.042 237 N CA 1.121 54.078 53.050 -0.156 0.000 0.845 237 N CB -0.255 38.156 38.487 -0.128 0.000 1.024 237 N HN 0.480 nan 8.380 nan 0.000 0.424 238 I N -0.061 120.103 120.570 -0.677 0.000 2.252 238 I HA -0.223 3.964 4.170 0.029 0.000 0.245 238 I C 1.404 177.439 176.117 -0.138 0.000 1.102 238 I CA 1.021 61.990 61.300 -0.552 0.000 1.385 238 I CB -0.115 37.535 38.000 -0.584 0.000 1.064 238 I HN -0.050 nan 8.210 nan 0.000 0.414 239 F N 1.017 120.859 119.950 -0.181 0.000 2.234 239 F HA -0.012 4.525 4.527 0.016 0.000 0.299 239 F C 2.530 178.257 175.800 -0.121 0.000 1.087 239 F CA 0.865 58.777 58.000 -0.147 0.000 1.340 239 F CB -1.907 36.975 39.000 -0.196 0.000 1.031 239 F HN 0.085 nan 8.300 nan 0.000 0.500 240 G N -0.475 108.348 108.800 0.038 0.000 2.404 240 G HA2 -0.265 3.713 3.960 0.029 0.000 0.215 240 G HA3 -0.265 3.713 3.960 0.029 0.000 0.215 240 G C 1.484 176.402 174.900 0.030 0.000 1.174 240 G CA 0.993 46.102 45.100 0.015 0.000 0.780 240 G HN 0.289 nan 8.290 nan 0.000 0.537 241 D N 0.968 121.394 120.400 0.043 0.000 2.106 241 D HA -0.139 4.519 4.640 0.029 0.000 0.191 241 D C 2.559 178.900 176.300 0.069 0.000 0.997 241 D CA 0.953 55.004 54.000 0.086 0.000 0.834 241 D CB -0.334 40.574 40.800 0.180 0.000 0.956 241 D HN 0.376 nan 8.370 nan 0.000 0.448 242 I N -0.036 120.578 120.570 0.075 0.000 2.142 242 I HA -0.257 3.930 4.170 0.029 0.000 0.240 242 I C 2.538 178.670 176.117 0.025 0.000 1.078 242 I CA 0.775 62.110 61.300 0.058 0.000 1.343 242 I CB -0.277 37.767 38.000 0.073 0.000 1.046 242 I HN 0.072 nan 8.210 nan 0.000 0.405 243 L N 0.298 121.528 121.223 0.012 0.000 2.179 243 L HA -0.117 4.240 4.340 0.029 0.000 0.208 243 L C 2.782 179.639 176.870 -0.022 0.000 1.096 243 L CA 1.359 56.185 54.840 -0.024 0.000 0.779 243 L CB -0.546 41.478 42.059 -0.057 0.000 0.922 243 L HN 0.356 nan 8.230 nan 0.000 0.443 244 S N -1.263 114.433 115.700 -0.007 0.000 2.395 244 S HA -0.131 4.357 4.470 0.029 0.000 0.225 244 S C 1.541 176.145 174.600 0.006 0.000 1.027 244 S CA 0.800 58.997 58.200 -0.006 0.000 0.965 244 S CB -0.245 62.955 63.200 -0.001 0.000 0.812 244 S HN 0.296 nan 8.310 nan 0.000 0.482 245 D N 1.734 122.143 120.400 0.016 0.000 2.144 245 D HA -0.025 4.633 4.640 0.029 0.000 0.199 245 D C 1.889 178.199 176.300 0.015 0.000 0.984 245 D CA 0.815 54.827 54.000 0.020 0.000 0.834 245 D CB -0.437 40.380 40.800 0.028 0.000 0.955 245 D HN 0.378 nan 8.370 nan 0.000 0.465 246 L N 0.428 121.656 121.223 0.008 0.000 2.027 246 L HA -0.152 4.206 4.340 0.029 0.000 0.206 246 L C 2.175 179.049 176.870 0.007 0.000 1.074 246 L CA 1.449 56.291 54.840 0.004 0.000 0.745 246 L CB -0.216 41.839 42.059 -0.008 0.000 0.898 246 L HN -0.022 nan 8.230 nan 0.000 0.433 247 A N -0.386 122.434 122.820 0.000 0.000 1.972 247 A HA -0.224 4.114 4.320 0.029 0.000 0.219 247 A C 2.431 180.024 177.584 0.015 0.000 1.169 247 A CA 1.762 53.802 52.037 0.005 0.000 0.635 247 A CB -0.786 18.209 19.000 -0.008 0.000 0.810 247 A HN 0.674 nan 8.150 nan 0.000 0.446 248 S N 0.156 115.866 115.700 0.018 0.000 2.442 248 S HA -0.109 4.378 4.470 0.029 0.000 0.236 248 S C 1.603 176.223 174.600 0.034 0.000 1.007 248 S CA 1.417 59.634 58.200 0.028 0.000 0.965 248 S CB -1.022 62.196 63.200 0.030 0.000 0.773 248 S HN 1.101 nan 8.310 nan 0.000 0.504 249 V N -0.740 119.191 119.914 0.028 0.000 3.623 249 V HA 0.317 4.454 4.120 0.029 0.000 0.271 249 V C 1.862 177.974 176.094 0.029 0.000 1.248 249 V CA 0.479 62.797 62.300 0.029 0.000 1.156 249 V CB -1.008 30.829 31.823 0.024 0.000 0.870 249 V HN 0.491 nan 8.190 nan 0.000 0.453 250 L N -0.172 121.069 121.223 0.029 0.000 2.109 250 L HA 0.077 4.435 4.340 0.029 0.000 0.207 250 L C 0.086 176.977 176.870 0.034 0.000 1.086 250 L CA 1.170 56.028 54.840 0.030 0.000 0.760 250 L CB -1.840 40.237 42.059 0.030 0.000 0.910 250 L HN 0.336 nan 8.230 nan 0.000 0.437 251 P HA -0.098 nan 4.420 nan 0.000 0.218 251 P C 1.018 178.351 177.300 0.055 0.000 1.149 251 P CA 1.940 65.072 63.100 0.055 0.000 0.817 251 P CB 0.086 31.830 31.700 0.073 0.000 0.785 252 G N -2.627 106.201 108.800 0.045 0.000 2.184 252 G HA2 -0.143 3.835 3.960 0.029 0.000 0.206 252 G HA3 -0.143 3.835 3.960 0.029 0.000 0.206 252 G C 0.164 175.082 174.900 0.029 0.000 0.995 252 G CA 0.015 45.136 45.100 0.035 0.000 0.651 252 G HN 0.559 nan 8.290 nan 0.000 0.511 253 S N -0.541 115.181 115.700 0.036 0.000 2.626 253 S HA 0.517 5.004 4.470 0.029 0.000 0.275 253 S C 1.070 175.697 174.600 0.046 0.000 1.175 253 S CA -0.402 57.813 58.200 0.025 0.000 0.982 253 S CB 0.723 63.925 63.200 0.004 0.000 1.093 253 S HN 0.482 nan 8.310 nan 0.000 0.472 254 L N 3.857 125.110 121.223 0.050 0.000 2.551 254 L HA -0.007 4.350 4.340 0.029 0.000 0.230 254 L C 2.417 179.379 176.870 0.153 0.000 1.163 254 L CA 1.343 56.240 54.840 0.096 0.000 0.826 254 L CB -0.515 41.607 42.059 0.104 0.000 0.943 254 L HN 0.877 nan 8.230 nan 0.000 0.452 255 G N -0.141 108.701 108.800 0.070 0.000 2.559 255 G HA2 -0.107 3.871 3.960 0.029 0.000 0.216 255 G HA3 -0.107 3.871 3.960 0.029 0.000 0.216 255 G C 1.341 176.311 174.900 0.118 0.000 1.126 255 G CA 0.194 45.331 45.100 0.061 0.000 0.778 255 G HN 0.391 nan 8.290 nan 0.000 0.543 256 L N -0.466 120.829 121.223 0.121 0.000 2.808 256 L HA 0.427 4.785 4.340 0.029 0.000 0.246 256 L C -0.331 176.635 176.870 0.160 0.000 1.153 256 L CA -0.184 54.739 54.840 0.139 0.000 0.956 256 L CB 0.530 42.684 42.059 0.158 0.000 1.270 256 L HN -0.018 nan 8.230 nan 0.000 0.528 257 L N 2.508 123.810 121.223 0.132 0.000 2.318 257 L HA 0.460 4.818 4.340 0.029 0.000 0.277 257 L C -2.242 174.664 176.870 0.060 0.000 1.008 257 L CA -1.318 53.579 54.840 0.095 0.000 0.846 257 L CB 1.281 43.383 42.059 0.073 0.000 1.220 257 L HN -0.198 nan 8.230 nan 0.000 0.423 258 P HA 0.502 nan 4.420 nan 0.000 0.281 258 P C -0.941 176.389 177.300 0.050 0.000 1.281 258 P CA -0.533 62.606 63.100 0.065 0.000 0.811 258 P CB 1.954 33.718 31.700 0.107 0.000 1.154 259 S N -1.695 114.039 115.700 0.055 0.000 2.567 259 S HA 0.764 5.251 4.470 0.029 0.000 0.270 259 S C -1.634 172.979 174.600 0.021 0.000 1.152 259 S CA -0.822 57.391 58.200 0.021 0.000 0.835 259 S CB 1.021 64.202 63.200 -0.031 0.000 1.115 259 S HN 0.664 nan 8.310 nan 0.000 0.459 260 A N 1.197 123.964 122.820 -0.089 0.000 2.386 260 A HA 0.890 5.227 4.320 0.029 0.000 0.311 260 A C -0.499 176.842 177.584 -0.406 0.000 1.068 260 A CA -0.780 51.048 52.037 -0.349 0.000 0.743 260 A CB 1.787 20.657 19.000 -0.217 0.000 1.258 260 A HN 1.048 nan 8.150 nan 0.000 0.429 261 S N 1.225 116.592 115.700 -0.555 0.000 2.605 261 S HA 0.684 5.172 4.470 0.029 0.000 0.308 261 S C -0.795 173.518 174.600 -0.478 0.000 1.113 261 S CA -0.365 57.586 58.200 -0.415 0.000 1.049 261 S CB 0.690 63.706 63.200 -0.307 0.000 1.001 261 S HN 0.561 nan 8.310 nan 0.000 0.480 262 L N 2.228 123.182 121.223 -0.449 0.000 2.381 262 L HA 0.952 5.310 4.340 0.029 0.000 0.268 262 L C 0.644 177.130 176.870 -0.640 0.000 0.997 262 L CA -0.571 53.994 54.840 -0.459 0.000 0.818 262 L CB 2.136 43.961 42.059 -0.389 0.000 1.310 262 L HN 0.856 nan 8.230 nan 0.000 0.416 263 G N 0.963 109.442 108.800 -0.534 0.000 2.696 263 G HA2 0.251 4.229 3.960 0.029 0.000 0.151 263 G HA3 0.251 4.229 3.960 0.029 0.000 0.151 263 G C 0.079 174.880 174.900 -0.164 0.000 1.197 263 G CA -0.425 44.307 45.100 -0.613 0.000 1.053 263 G HN 0.459 nan 8.290 nan 0.000 0.546 264 R N -0.163 120.345 120.500 0.013 0.000 2.112 264 R HA 0.251 4.609 4.340 0.029 0.000 0.216 264 R C 1.780 178.080 176.300 -0.001 0.000 1.080 264 R CA 0.980 57.115 56.100 0.058 0.000 0.996 264 R CB -0.026 30.335 30.300 0.101 0.000 0.902 264 R HN 0.469 nan 8.270 nan 0.000 0.449 265 G N -0.294 108.487 108.800 -0.031 0.000 2.829 265 G HA2 0.076 4.054 3.960 0.029 0.000 0.173 265 G HA3 0.076 4.054 3.960 0.029 0.000 0.173 265 G C -0.551 174.312 174.900 -0.063 0.000 1.476 265 G CA -0.400 44.677 45.100 -0.038 0.000 1.072 265 G HN 0.003 nan 8.290 nan 0.000 0.577 266 T N 3.266 117.781 114.554 -0.064 0.000 2.752 266 T HA 0.391 4.758 4.350 0.029 0.000 0.295 266 T C -2.186 172.440 174.700 -0.124 0.000 0.923 266 T CA -0.563 61.495 62.100 -0.070 0.000 1.112 266 T CB 1.332 70.173 68.868 -0.044 0.000 0.884 266 T HN 0.229 nan 8.240 nan 0.000 0.525 267 P HA 0.236 nan 4.420 nan 0.000 0.271 267 P C -0.818 176.269 177.300 -0.354 0.000 1.218 267 P CA -0.344 62.585 63.100 -0.285 0.000 0.780 267 P CB 0.646 32.213 31.700 -0.222 0.000 0.901 268 V N 3.807 123.369 119.914 -0.586 0.000 2.448 268 V HA 0.406 4.543 4.120 0.029 0.000 0.295 268 V C -0.307 175.362 176.094 -0.710 0.000 1.025 268 V CA -0.293 61.730 62.300 -0.461 0.000 0.859 268 V CB 0.752 32.376 31.823 -0.332 0.000 0.988 268 V HN 0.340 nan 8.190 nan 0.000 0.431 269 F N 3.466 123.370 119.950 -0.077 0.000 2.507 269 F HA 0.709 5.254 4.527 0.030 0.000 0.325 269 F C 0.220 175.988 175.800 -0.054 0.000 1.116 269 F CA -0.500 57.468 58.000 -0.053 0.000 0.930 269 F CB 1.890 40.880 39.000 -0.016 0.000 1.146 269 F HN 0.623 nan 8.300 nan 0.000 0.447 270 E N 2.803 123.051 120.200 0.080 0.000 2.363 270 E HA 0.480 4.847 4.350 0.029 0.000 0.281 270 E C -3.340 173.234 176.600 -0.043 0.000 0.953 270 E CA -2.548 53.852 56.400 0.000 0.000 0.778 270 E CB 2.336 32.005 29.700 -0.051 0.000 1.220 270 E HN 0.092 nan 8.360 nan 0.000 0.431 271 P HA -0.042 nan 4.420 nan 0.000 0.270 271 P C 0.568 177.698 177.300 -0.284 0.000 1.223 271 P CA -0.368 62.566 63.100 -0.277 0.000 0.785 271 P CB 0.830 32.123 31.700 -0.678 0.000 0.923 272 V N 0.486 120.266 119.914 -0.223 0.000 2.788 272 V HA -0.100 4.038 4.120 0.029 0.000 0.251 272 V C 1.014 177.059 176.094 -0.081 0.000 1.068 272 V CA 1.246 63.481 62.300 -0.107 0.000 1.090 272 V CB -1.612 30.198 31.823 -0.022 0.000 0.710 272 V HN 0.701 nan 8.190 nan 0.000 0.467 273 H N -0.506 118.583 119.070 0.032 0.000 2.745 273 H HA 0.510 5.081 4.556 0.024 0.000 0.373 273 H C 0.728 176.076 175.328 0.033 0.000 1.226 273 H CA 0.063 56.128 56.048 0.029 0.000 1.435 273 H CB -0.065 29.712 29.762 0.025 0.000 1.461 273 H HN 0.108 nan 8.280 nan 0.000 0.616 274 G N -0.742 108.200 108.800 0.237 0.000 2.504 274 G HA2 0.227 4.204 3.960 0.029 0.000 0.257 274 G HA3 0.227 4.204 3.960 0.029 0.000 0.257 274 G C 0.636 175.666 174.900 0.216 0.000 1.451 274 G CA -0.307 44.895 45.100 0.170 0.000 1.059 274 G HN 0.818 nan 8.290 nan 0.000 0.550 275 S N -1.229 114.558 115.700 0.145 0.000 2.593 275 S HA 0.356 4.844 4.470 0.029 0.000 0.217 275 S C 1.439 176.096 174.600 0.094 0.000 0.966 275 S CA 0.964 59.247 58.200 0.138 0.000 0.914 275 S CB -0.138 63.147 63.200 0.141 0.000 0.776 275 S HN 2.055 nan 8.310 nan 0.000 0.523 276 A N 2.279 125.139 122.820 0.065 0.000 2.261 276 A HA -0.102 4.235 4.320 0.029 0.000 0.282 276 A C -0.866 176.732 177.584 0.024 0.000 1.403 276 A CA 0.641 52.689 52.037 0.018 0.000 0.753 276 A CB -1.758 17.215 19.000 -0.046 0.000 1.125 276 A HN 0.544 nan 8.150 nan 0.000 0.358 277 P HA -0.097 nan 4.420 nan 0.000 0.226 277 P C 0.963 178.272 177.300 0.015 0.000 1.153 277 P CA 1.258 64.381 63.100 0.038 0.000 0.777 277 P CB -0.067 31.659 31.700 0.043 0.000 0.794 278 D N 0.701 121.105 120.400 0.006 0.000 2.221 278 D HA -0.170 4.487 4.640 0.029 0.000 0.204 278 D C 1.587 177.884 176.300 -0.006 0.000 0.982 278 D CA 1.131 55.130 54.000 -0.002 0.000 0.857 278 D CB -0.973 39.824 40.800 -0.006 0.000 0.934 278 D HN 0.379 nan 8.370 nan 0.000 0.475 279 I N -4.302 116.263 120.570 -0.007 0.000 4.338 279 I HA 0.512 4.699 4.170 0.029 0.000 0.329 279 I C 0.468 176.583 176.117 -0.004 0.000 1.378 279 I CA -0.784 60.509 61.300 -0.012 0.000 1.170 279 I CB 0.374 38.357 38.000 -0.029 0.000 1.206 279 I HN -0.096 nan 8.210 nan 0.000 0.432 280 A N 1.615 124.440 122.820 0.009 0.000 2.425 280 A HA 0.508 4.845 4.320 0.029 0.000 0.249 280 A C 1.514 179.112 177.584 0.023 0.000 1.084 280 A CA 0.641 52.692 52.037 0.023 0.000 0.781 280 A CB -0.368 18.659 19.000 0.045 0.000 1.019 280 A HN 1.176 nan 8.150 nan 0.000 0.490 281 G N 1.363 110.179 108.800 0.027 0.000 2.203 281 G HA2 -0.278 3.699 3.960 0.029 0.000 0.263 281 G HA3 -0.278 3.699 3.960 0.029 0.000 0.263 281 G C 0.643 175.553 174.900 0.017 0.000 1.012 281 G CA 1.008 46.123 45.100 0.026 0.000 0.749 281 G HN 0.822 nan 8.290 nan 0.000 0.512 282 K N -0.612 119.794 120.400 0.010 0.000 2.355 282 K HA 0.382 4.720 4.320 0.029 0.000 0.198 282 K C 1.833 178.436 176.600 0.005 0.000 1.039 282 K CA 0.366 56.656 56.287 0.005 0.000 1.075 282 K CB 0.467 32.967 32.500 -0.001 0.000 0.870 282 K HN 1.195 nan 8.250 nan 0.000 0.540 283 G N 2.533 111.337 108.800 0.008 0.000 2.160 283 G HA2 -0.251 3.727 3.960 0.029 0.000 0.251 283 G HA3 -0.251 3.727 3.960 0.029 0.000 0.251 283 G C 0.617 175.520 174.900 0.004 0.000 1.008 283 G CA 0.743 45.850 45.100 0.011 0.000 0.724 283 G HN 0.455 nan 8.290 nan 0.000 0.514 284 I N -2.783 117.781 120.570 -0.010 0.000 4.181 284 I HA 0.749 4.937 4.170 0.029 0.000 0.331 284 I C 1.477 177.560 176.117 -0.056 0.000 1.312 284 I CA 0.187 61.471 61.300 -0.027 0.000 1.146 284 I CB 0.212 38.195 38.000 -0.028 0.000 1.074 284 I HN 0.438 nan 8.210 nan 0.000 0.402 285 A N 2.756 125.541 122.820 -0.057 0.000 2.603 285 A HA -0.060 4.277 4.320 0.029 0.000 0.235 285 A C 0.293 177.806 177.584 -0.119 0.000 1.035 285 A CA 0.352 52.332 52.037 -0.095 0.000 0.755 285 A CB -0.289 18.664 19.000 -0.079 0.000 0.954 285 A HN 0.535 nan 8.150 nan 0.000 0.511 286 N N 2.979 121.574 118.700 -0.175 0.000 2.431 286 N HA 0.184 4.941 4.740 0.029 0.000 0.265 286 N C -1.678 173.750 175.510 -0.137 0.000 1.184 286 N CA -1.863 51.041 53.050 -0.243 0.000 0.943 286 N CB 1.013 39.345 38.487 -0.258 0.000 1.080 286 N HN 0.373 nan 8.380 nan 0.000 0.477 287 P HA 0.079 nan 4.420 nan 0.000 0.257 287 P C 0.723 178.088 177.300 0.109 0.000 1.281 287 P CA 0.177 63.315 63.100 0.063 0.000 0.826 287 P CB 0.314 32.095 31.700 0.136 0.000 1.237 288 T N 0.720 115.302 114.554 0.047 0.000 2.665 288 T HA -0.176 4.191 4.350 0.029 0.000 0.268 288 T C 2.001 176.775 174.700 0.122 0.000 1.035 288 T CA 2.125 64.287 62.100 0.103 0.000 1.151 288 T CB -0.668 68.217 68.868 0.029 0.000 0.862 288 T HN 0.132 nan 8.240 nan 0.000 0.438 289 A N 1.261 124.168 122.820 0.145 0.000 1.933 289 A HA 0.174 4.512 4.320 0.029 0.000 0.218 289 A C 2.631 180.275 177.584 0.100 0.000 1.175 289 A CA 1.852 53.969 52.037 0.134 0.000 0.628 289 A CB -1.064 18.025 19.000 0.148 0.000 0.814 289 A HN 0.518 nan 8.150 nan 0.000 0.444 290 A N 0.046 122.941 122.820 0.124 0.000 1.877 290 A HA -0.072 4.266 4.320 0.029 0.000 0.216 290 A C 2.112 179.744 177.584 0.079 0.000 1.186 290 A CA 1.528 53.621 52.037 0.093 0.000 0.620 290 A CB -0.635 18.431 19.000 0.109 0.000 0.822 290 A HN 0.480 nan 8.150 nan 0.000 0.443 291 I N -0.124 120.501 120.570 0.091 0.000 2.179 291 I HA -0.271 3.916 4.170 0.029 0.000 0.242 291 I C 2.340 178.497 176.117 0.066 0.000 1.088 291 I CA 1.169 62.513 61.300 0.074 0.000 1.357 291 I CB -0.348 37.709 38.000 0.095 0.000 1.051 291 I HN 0.282 nan 8.210 nan 0.000 0.409 292 L N -0.276 121.001 121.223 0.090 0.000 2.131 292 L HA -0.200 4.157 4.340 0.029 0.000 0.210 292 L C 2.648 179.570 176.870 0.088 0.000 1.092 292 L CA 1.074 55.973 54.840 0.098 0.000 0.759 292 L CB -0.587 41.555 42.059 0.139 0.000 0.903 292 L HN 0.211 nan 8.230 nan 0.000 0.435 293 S N -0.049 115.705 115.700 0.090 0.000 2.368 293 S HA -0.146 4.341 4.470 0.029 0.000 0.225 293 S C 2.187 176.803 174.600 0.027 0.000 1.030 293 S CA 1.215 59.484 58.200 0.115 0.000 0.999 293 S CB -0.190 63.086 63.200 0.127 0.000 0.844 293 S HN 0.510 nan 8.310 nan 0.000 0.459 294 A N 1.253 124.070 122.820 -0.004 0.000 1.972 294 A HA 0.144 4.481 4.320 0.029 0.000 0.219 294 A C 2.270 179.791 177.584 -0.105 0.000 1.169 294 A CA 1.606 53.600 52.037 -0.071 0.000 0.635 294 A CB -0.832 18.150 19.000 -0.031 0.000 0.810 294 A HN 0.506 nan 8.150 nan 0.000 0.446 295 A N -0.508 122.284 122.820 -0.047 0.000 1.897 295 A HA -0.048 4.290 4.320 0.029 0.000 0.215 295 A C 2.216 179.763 177.584 -0.062 0.000 1.181 295 A CA 1.581 53.596 52.037 -0.036 0.000 0.620 295 A CB -0.517 18.492 19.000 0.015 0.000 0.821 295 A HN 0.500 nan 8.150 nan 0.000 0.443 296 M N -1.256 118.329 119.600 -0.024 0.000 2.149 296 M HA -0.194 4.303 4.480 0.029 0.000 0.261 296 M C 2.446 178.570 176.300 -0.293 0.000 1.064 296 M CA 2.081 57.417 55.300 0.061 0.000 1.102 296 M CB -0.408 32.367 32.600 0.293 0.000 1.369 296 M HN 0.622 nan 8.290 nan 0.000 0.408 297 M N 0.631 119.699 119.600 -0.885 0.000 2.080 297 M HA -0.243 4.254 4.480 0.029 0.000 0.260 297 M C 1.937 177.980 176.300 -0.428 0.000 1.068 297 M CA 1.839 56.289 55.300 -1.417 0.000 1.109 297 M CB -0.129 31.878 32.600 -0.987 0.000 1.342 297 M HN 0.248 nan 8.290 nan 0.000 0.405 298 L N 0.023 121.153 121.223 -0.154 0.000 2.083 298 L HA -0.214 4.144 4.340 0.029 0.000 0.209 298 L C 2.503 179.378 176.870 0.008 0.000 1.083 298 L CA 1.854 56.726 54.840 0.053 0.000 0.752 298 L CB -0.907 41.156 42.059 0.008 0.000 0.899 298 L HN 0.480 nan 8.230 nan 0.000 0.433 299 E N -0.401 119.734 120.200 -0.109 0.000 2.033 299 E HA -0.209 4.159 4.350 0.029 0.000 0.189 299 E C 1.938 178.414 176.600 -0.208 0.000 0.979 299 E CA 1.272 57.559 56.400 -0.189 0.000 0.802 299 E CB -0.336 29.185 29.700 -0.299 0.000 0.763 299 E HN 0.522 nan 8.360 nan 0.000 0.449 300 H N 0.359 119.421 119.070 -0.014 0.000 2.415 300 H HA 0.260 4.835 4.556 0.032 0.000 0.297 300 H C 1.979 177.288 175.328 -0.033 0.000 1.048 300 H CA 1.227 57.298 56.048 0.038 0.000 1.365 300 H CB 0.163 30.027 29.762 0.171 0.000 1.421 300 H HN 0.370 nan 8.280 nan 0.000 0.533 301 A N -0.061 122.718 122.820 -0.069 0.000 1.975 301 A HA 0.031 4.368 4.320 0.029 0.000 0.215 301 A C 0.907 178.050 177.584 -0.735 0.000 1.170 301 A CA 0.928 52.680 52.037 -0.474 0.000 0.656 301 A CB -0.053 18.479 19.000 -0.780 0.000 0.821 301 A HN 0.330 nan 8.150 nan 0.000 0.449 302 F N -1.574 118.378 119.950 0.003 0.000 2.746 302 F HA 0.392 4.937 4.527 0.029 0.000 0.320 302 F C 1.598 177.389 175.800 -0.015 0.000 1.097 302 F CA -0.078 57.918 58.000 -0.007 0.000 1.195 302 F CB 0.198 39.184 39.000 -0.023 0.000 1.056 302 F HN 0.266 nan 8.300 nan 0.000 0.562 303 G N 1.557 110.407 108.800 0.084 0.000 2.225 303 G HA2 -0.316 3.661 3.960 0.029 0.000 0.267 303 G HA3 -0.316 3.661 3.960 0.029 0.000 0.267 303 G C 0.139 175.063 174.900 0.040 0.000 1.024 303 G CA 0.108 45.233 45.100 0.042 0.000 0.784 303 G HN 0.357 nan 8.290 nan 0.000 0.507 304 L N 0.791 122.043 121.223 0.050 0.000 2.657 304 L HA 0.281 4.639 4.340 0.029 0.000 0.239 304 L C 1.964 178.829 176.870 -0.010 0.000 1.215 304 L CA -0.751 54.104 54.840 0.024 0.000 1.161 304 L CB 0.823 42.901 42.059 0.032 0.000 1.436 304 L HN 0.059 nan 8.230 nan 0.000 0.414 305 V N 0.202 120.102 119.914 -0.023 0.000 2.358 305 V HA -0.238 3.900 4.120 0.029 0.000 0.246 305 V C 2.338 178.419 176.094 -0.020 0.000 1.047 305 V CA 1.756 64.032 62.300 -0.040 0.000 1.035 305 V CB -0.049 31.750 31.823 -0.041 0.000 0.658 305 V HN 0.644 nan 8.190 nan 0.000 0.452 306 E N -0.251 119.944 120.200 -0.009 0.000 2.106 306 E HA -0.140 4.227 4.350 0.029 0.000 0.192 306 E C 2.052 178.650 176.600 -0.003 0.000 0.984 306 E CA 0.768 57.166 56.400 -0.003 0.000 0.806 306 E CB -0.185 29.515 29.700 0.000 0.000 0.750 306 E HN 0.257 nan 8.360 nan 0.000 0.458 307 L N 0.237 121.456 121.223 -0.006 0.000 1.994 307 L HA -0.136 4.222 4.340 0.029 0.000 0.208 307 L C 2.339 179.205 176.870 -0.007 0.000 1.071 307 L CA 2.010 56.845 54.840 -0.008 0.000 0.745 307 L CB -1.702 40.349 42.059 -0.014 0.000 0.892 307 L HN 0.218 nan 8.230 nan 0.000 0.431 308 A N -0.353 122.460 122.820 -0.013 0.000 1.903 308 A HA -0.251 4.086 4.320 0.029 0.000 0.219 308 A C 2.321 179.910 177.584 0.008 0.000 1.191 308 A CA 1.633 53.664 52.037 -0.011 0.000 0.638 308 A CB -0.452 18.528 19.000 -0.033 0.000 0.823 308 A HN 0.346 nan 8.150 nan 0.000 0.451 309 R N -0.353 120.152 120.500 0.008 0.000 2.115 309 R HA -0.052 4.306 4.340 0.029 0.000 0.230 309 R C 2.064 178.380 176.300 0.027 0.000 1.111 309 R CA 1.382 57.497 56.100 0.024 0.000 0.976 309 R CB -0.494 29.818 30.300 0.020 0.000 0.870 309 R HN 0.606 nan 8.270 nan 0.000 0.445 310 K N 0.381 120.790 120.400 0.015 0.000 2.026 310 K HA -0.086 4.252 4.320 0.029 0.000 0.208 310 K C 2.141 178.748 176.600 0.011 0.000 1.048 310 K CA 1.284 57.579 56.287 0.013 0.000 0.929 310 K CB -0.150 32.354 32.500 0.006 0.000 0.713 310 K HN -0.065 nan 8.250 nan 0.000 0.439 311 V N 1.510 121.429 119.914 0.009 0.000 2.287 311 V HA -0.279 3.858 4.120 0.029 0.000 0.248 311 V C 2.271 178.372 176.094 0.012 0.000 1.053 311 V CA 2.030 64.333 62.300 0.005 0.000 1.027 311 V CB -0.422 31.404 31.823 0.005 0.000 0.646 311 V HN 0.423 nan 8.190 nan 0.000 0.447 312 E N -0.240 119.985 120.200 0.041 0.000 2.153 312 E HA -0.265 4.103 4.350 0.029 0.000 0.194 312 E C 1.808 178.438 176.600 0.051 0.000 0.988 312 E CA 1.461 57.909 56.400 0.080 0.000 0.811 312 E CB -0.062 29.726 29.700 0.147 0.000 0.746 312 E HN 0.618 nan 8.360 nan 0.000 0.466 313 D N 0.180 120.601 120.400 0.035 0.000 2.084 313 D HA -0.155 4.502 4.640 0.029 0.000 0.194 313 D C 1.828 178.099 176.300 -0.050 0.000 0.990 313 D CA 1.658 55.665 54.000 0.012 0.000 0.826 313 D CB -0.436 40.377 40.800 0.023 0.000 0.971 313 D HN 0.305 nan 8.370 nan 0.000 0.453 314 A N 0.329 123.120 122.820 -0.048 0.000 1.972 314 A HA -0.114 4.224 4.320 0.029 0.000 0.219 314 A C 2.487 179.947 177.584 -0.206 0.000 1.169 314 A CA 1.082 53.062 52.037 -0.095 0.000 0.635 314 A CB -0.623 18.358 19.000 -0.032 0.000 0.810 314 A HN 0.150 nan 8.150 nan 0.000 0.446 315 V N -0.288 119.532 119.914 -0.157 0.000 2.270 315 V HA -0.212 3.925 4.120 0.029 0.000 0.245 315 V C 3.082 179.008 176.094 -0.279 0.000 1.043 315 V CA 1.854 64.046 62.300 -0.179 0.000 1.014 315 V CB -1.195 30.569 31.823 -0.098 0.000 0.645 315 V HN 0.609 nan 8.190 nan 0.000 0.447 316 A N -0.185 122.425 122.820 -0.350 0.000 1.892 316 A HA -0.313 4.024 4.320 0.029 0.000 0.218 316 A C 2.259 179.686 177.584 -0.261 0.000 1.188 316 A CA 2.413 54.195 52.037 -0.426 0.000 0.631 316 A CB -0.534 18.361 19.000 -0.175 0.000 0.822 316 A HN 0.562 nan 8.150 nan 0.000 0.447 317 K N -0.551 119.687 120.400 -0.270 0.000 2.057 317 K HA -0.031 4.306 4.320 0.029 0.000 0.207 317 K C 2.294 178.640 176.600 -0.424 0.000 1.049 317 K CA 1.107 57.184 56.287 -0.350 0.000 0.931 317 K CB -0.319 31.872 32.500 -0.515 0.000 0.714 317 K HN 0.460 nan 8.250 nan 0.000 0.440 318 A N 1.304 123.833 122.820 -0.485 0.000 1.930 318 A HA -0.118 4.219 4.320 0.029 0.000 0.217 318 A C 2.083 179.645 177.584 -0.036 0.000 1.175 318 A CA 1.142 52.959 52.037 -0.367 0.000 0.627 318 A CB -0.622 18.003 19.000 -0.625 0.000 0.815 318 A HN 0.163 nan 8.150 nan 0.000 0.443 319 L N -0.822 120.420 121.223 0.030 0.000 2.081 319 L HA -0.224 4.133 4.340 0.029 0.000 0.212 319 L C 2.500 179.395 176.870 0.041 0.000 1.080 319 L CA 1.222 56.122 54.840 0.101 0.000 0.754 319 L CB -0.458 41.571 42.059 -0.051 0.000 0.893 319 L HN 0.395 nan 8.230 nan 0.000 0.433 320 L N -1.022 120.192 121.223 -0.016 0.000 2.127 320 L HA -0.130 4.228 4.340 0.029 0.000 0.203 320 L C 2.592 179.472 176.870 0.016 0.000 1.080 320 L CA 0.992 55.832 54.840 0.001 0.000 0.768 320 L CB -0.325 41.728 42.059 -0.009 0.000 0.924 320 L HN 0.281 nan 8.230 nan 0.000 0.444 321 E N 0.096 120.298 120.200 0.005 0.000 2.086 321 E HA -0.113 4.254 4.350 0.029 0.000 0.190 321 E C 0.390 177.021 176.600 0.052 0.000 0.975 321 E CA 1.398 57.817 56.400 0.032 0.000 0.813 321 E CB 0.422 30.155 29.700 0.055 0.000 0.768 321 E HN 0.361 nan 8.360 nan 0.000 0.457 322 T N 0.522 115.121 114.554 0.075 0.000 3.418 322 T HA 0.382 4.749 4.350 0.029 0.000 0.315 322 T C -2.791 172.013 174.700 0.174 0.000 1.447 322 T CA -1.891 60.273 62.100 0.107 0.000 1.641 322 T CB 1.139 70.068 68.868 0.102 0.000 0.904 322 T HN -0.078 nan 8.240 nan 0.000 0.640 323 P HA 0.332 nan 4.420 nan 0.000 0.268 323 P C -2.683 174.630 177.300 0.021 0.000 1.205 323 P CA -1.254 61.890 63.100 0.073 0.000 0.771 323 P CB -0.030 31.687 31.700 0.029 0.000 0.858 324 P HA 0.171 nan 4.420 nan 0.000 0.274 324 P C -1.932 175.315 177.300 -0.088 0.000 1.256 324 P CA -1.646 61.367 63.100 -0.144 0.000 0.795 324 P CB -0.780 30.716 31.700 -0.339 0.000 1.038 325 P HA -0.180 nan 4.420 nan 0.000 0.218 325 P C 0.814 178.084 177.300 -0.050 0.000 1.148 325 P CA 1.527 64.599 63.100 -0.046 0.000 0.822 325 P CB -0.332 31.344 31.700 -0.040 0.000 0.784 326 D N -1.217 119.140 120.400 -0.072 0.000 2.371 326 D HA -0.069 4.589 4.640 0.029 0.000 0.221 326 D C 1.200 177.473 176.300 -0.046 0.000 0.986 326 D CA 0.702 54.666 54.000 -0.059 0.000 0.899 326 D CB -0.492 40.263 40.800 -0.076 0.000 0.902 326 D HN 0.192 nan 8.370 nan 0.000 0.530 327 L N -0.574 120.618 121.223 -0.051 0.000 2.693 327 L HA 0.374 4.731 4.340 0.029 0.000 0.235 327 L C 1.696 178.557 176.870 -0.014 0.000 1.127 327 L CA 0.531 55.354 54.840 -0.029 0.000 0.914 327 L CB 0.602 42.640 42.059 -0.036 0.000 1.193 327 L HN 0.278 nan 8.230 nan 0.000 0.502 328 G N -1.448 107.343 108.800 -0.016 0.000 2.176 328 G HA2 -0.200 3.778 3.960 0.029 0.000 0.232 328 G HA3 -0.200 3.778 3.960 0.029 0.000 0.232 328 G C 0.648 175.547 174.900 -0.002 0.000 0.986 328 G CA -0.108 44.988 45.100 -0.006 0.000 0.643 328 G HN 0.593 nan 8.290 nan 0.000 0.522 329 G N -0.525 108.272 108.800 -0.005 0.000 2.606 329 G HA2 0.641 4.619 3.960 0.029 0.000 0.262 329 G HA3 0.641 4.619 3.960 0.029 0.000 0.262 329 G C 0.997 175.899 174.900 0.004 0.000 1.394 329 G CA 0.823 45.927 45.100 0.006 0.000 1.044 329 G HN 1.431 nan 8.290 nan 0.000 0.553 330 S N -1.912 113.797 115.700 0.016 0.000 2.730 330 S HA 0.526 5.014 4.470 0.029 0.000 0.244 330 S C 0.610 175.226 174.600 0.026 0.000 1.022 330 S CA 0.500 58.709 58.200 0.015 0.000 1.014 330 S CB 0.248 63.459 63.200 0.017 0.000 0.963 330 S HN 1.052 nan 8.310 nan 0.000 0.540 331 A N 1.416 124.260 122.820 0.039 0.000 2.310 331 A HA 0.723 5.060 4.320 0.029 0.000 0.300 331 A C 0.835 178.454 177.584 0.058 0.000 1.269 331 A CA -0.159 51.926 52.037 0.080 0.000 0.909 331 A CB -0.216 18.890 19.000 0.178 0.000 1.144 331 A HN 0.617 nan 8.150 nan 0.000 0.540 332 G N 1.534 110.368 108.800 0.058 0.000 2.634 332 G HA2 0.359 4.337 3.960 0.029 0.000 0.255 332 G HA3 0.359 4.337 3.960 0.029 0.000 0.255 332 G C 0.946 175.893 174.900 0.079 0.000 1.205 332 G CA 0.416 45.542 45.100 0.042 0.000 0.884 332 G HN 0.631 nan 8.290 nan 0.000 0.549 333 T N 0.539 115.125 114.554 0.053 0.000 2.597 333 T HA -0.198 4.169 4.350 0.029 0.000 0.267 333 T C 2.180 176.957 174.700 0.128 0.000 1.053 333 T CA 2.213 64.361 62.100 0.080 0.000 1.165 333 T CB -0.256 68.639 68.868 0.046 0.000 0.863 333 T HN 0.654 nan 8.240 nan 0.000 0.427 334 E N 0.644 120.896 120.200 0.087 0.000 2.077 334 E HA 0.009 4.377 4.350 0.029 0.000 0.193 334 E C 2.468 179.116 176.600 0.080 0.000 0.989 334 E CA 0.996 57.441 56.400 0.074 0.000 0.800 334 E CB -0.314 29.416 29.700 0.049 0.000 0.746 334 E HN 0.484 nan 8.360 nan 0.000 0.452 335 A N 0.390 123.262 122.820 0.088 0.000 1.902 335 A HA -0.198 4.140 4.320 0.029 0.000 0.217 335 A C 2.026 179.672 177.584 0.103 0.000 1.181 335 A CA 1.208 53.292 52.037 0.079 0.000 0.623 335 A CB -0.752 18.294 19.000 0.076 0.000 0.818 335 A HN 0.374 nan 8.150 nan 0.000 0.443 336 F N 1.415 121.367 119.950 0.003 0.000 2.186 336 F HA -0.123 4.423 4.527 0.032 0.000 0.299 336 F C 2.426 178.227 175.800 0.001 0.000 1.090 336 F CA 2.122 60.121 58.000 -0.002 0.000 1.307 336 F CB -0.452 38.541 39.000 -0.011 0.000 1.019 336 F HN 0.214 nan 8.300 nan 0.000 0.489 337 T N 0.301 114.906 114.554 0.084 0.000 2.788 337 T HA -0.134 4.233 4.350 0.029 0.000 0.268 337 T C 2.226 176.878 174.700 -0.081 0.000 1.044 337 T CA 1.195 63.294 62.100 -0.001 0.000 1.139 337 T CB -0.727 68.181 68.868 0.067 0.000 0.867 337 T HN 0.346 nan 8.240 nan 0.000 0.454 338 A N 1.492 124.281 122.820 -0.051 0.000 1.898 338 A HA -0.097 4.240 4.320 0.029 0.000 0.216 338 A C 2.565 180.102 177.584 -0.078 0.000 1.181 338 A CA 1.913 53.921 52.037 -0.048 0.000 0.620 338 A CB -1.251 17.738 19.000 -0.019 0.000 0.819 338 A HN 0.454 nan 8.150 nan 0.000 0.442 339 T N -0.156 114.324 114.554 -0.123 0.000 2.684 339 T HA -0.141 4.226 4.350 0.029 0.000 0.267 339 T C 1.887 176.526 174.700 -0.100 0.000 1.036 339 T CA 1.648 63.682 62.100 -0.109 0.000 1.148 339 T CB -0.501 68.261 68.868 -0.177 0.000 0.863 339 T HN 0.153 nan 8.240 nan 0.000 0.436 340 V N 1.625 121.358 119.914 -0.300 0.000 2.287 340 V HA -0.145 3.993 4.120 0.029 0.000 0.248 340 V C 2.497 178.545 176.094 -0.077 0.000 1.053 340 V CA 1.565 63.726 62.300 -0.233 0.000 1.027 340 V CB -0.705 30.945 31.823 -0.288 0.000 0.646 340 V HN 0.460 nan 8.190 nan 0.000 0.447 341 L N -0.269 120.910 121.223 -0.072 0.000 2.191 341 L HA -0.170 4.187 4.340 0.029 0.000 0.212 341 L C 2.692 179.543 176.870 -0.031 0.000 1.103 341 L CA 1.589 56.405 54.840 -0.040 0.000 0.769 341 L CB -0.586 41.452 42.059 -0.036 0.000 0.908 341 L HN 0.335 nan 8.230 nan 0.000 0.438 342 R N -0.453 120.026 120.500 -0.036 0.000 2.100 342 R HA -0.128 4.229 4.340 0.029 0.000 0.220 342 R C 2.093 178.326 176.300 -0.112 0.000 1.091 342 R CA 1.153 57.208 56.100 -0.075 0.000 0.986 342 R CB -0.138 30.100 30.300 -0.103 0.000 0.888 342 R HN 0.357 nan 8.270 nan 0.000 0.444 343 H N 0.338 119.360 119.070 -0.081 0.000 2.457 343 H HA 0.004 4.578 4.556 0.031 0.000 0.294 343 H C 1.934 177.229 175.328 -0.055 0.000 1.064 343 H CA 1.443 57.450 56.048 -0.069 0.000 1.330 343 H CB 0.137 29.847 29.762 -0.087 0.000 1.395 343 H HN 0.110 nan 8.280 nan 0.000 0.541 344 L N -0.395 120.859 121.223 0.051 0.000 2.027 344 L HA -0.155 4.202 4.340 0.029 0.000 0.206 344 L C 2.579 179.446 176.870 -0.005 0.000 1.074 344 L CA 0.998 55.846 54.840 0.014 0.000 0.745 344 L CB -0.419 41.638 42.059 -0.004 0.000 0.898 344 L HN 0.369 nan 8.230 nan 0.000 0.433 345 A N -0.315 122.493 122.820 -0.020 0.000 1.902 345 A HA -0.169 4.168 4.320 0.029 0.000 0.217 345 A C 2.438 180.002 177.584 -0.034 0.000 1.181 345 A CA 1.696 53.716 52.037 -0.028 0.000 0.623 345 A CB -0.646 18.332 19.000 -0.036 0.000 0.818 345 A HN 0.450 nan 8.150 nan 0.000 0.443 346 A N -0.251 122.538 122.820 -0.051 0.000 1.898 346 A HA 0.231 4.568 4.320 0.029 0.000 0.216 346 A C 2.445 180.011 177.584 -0.030 0.000 1.181 346 A CA 1.868 53.870 52.037 -0.060 0.000 0.620 346 A CB -0.916 18.013 19.000 -0.119 0.000 0.819 346 A HN 1.053 nan 8.150 nan 0.000 0.442 347 A N -0.679 122.136 122.820 -0.009 0.000 2.066 347 A HA 0.326 4.664 4.320 0.029 0.000 0.218 347 A C 2.247 179.832 177.584 0.001 0.000 1.157 347 A CA 1.661 53.703 52.037 0.007 0.000 0.670 347 A CB -0.537 18.479 19.000 0.027 0.000 0.804 347 A HN 0.922 nan 8.150 nan 0.000 0.453 348 A N -0.149 122.668 122.820 -0.005 0.000 2.044 348 A HA 0.254 4.591 4.320 0.029 0.000 0.213 348 A C 1.734 179.313 177.584 -0.009 0.000 1.169 348 A CA 0.761 52.795 52.037 -0.006 0.000 0.724 348 A CB -0.384 18.611 19.000 -0.008 0.000 0.840 348 A HN 0.892 nan 8.150 nan 0.000 0.463 349 L N -1.335 119.880 121.223 -0.013 0.000 2.715 349 L HA 0.341 4.699 4.340 0.029 0.000 0.238 349 L C -0.114 176.748 176.870 -0.012 0.000 1.212 349 L CA 0.042 54.873 54.840 -0.014 0.000 1.017 349 L CB -0.316 41.731 42.059 -0.019 0.000 1.269 349 L HN 0.235 nan 8.230 nan 0.000 0.452 350 E N 0.000 120.195 120.200 -0.009 0.000 2.725 350 E HA 0.000 4.368 4.350 0.029 0.000 0.291 350 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 350 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440