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 3d5t_1_B DATA FIRST_RESID 3 DATA SEQUENCE KPAKRVAVTG AAGQIAYSLL FRIANGDLLG KDQPVILQLL DLPQAQAAVK DATA SEQUENCE GVVMELDDCA FPLLAGVVIT DDPKVAFKDA DVALLVGARP RSXXMERKDL DATA SEQUENCE LSANAEIFTV QGAALNEVAS RDVKVLVVGN PANTNAYIAM KSAPDLPKKN DATA SEQUENCE FTAMLRLDHN RALSQLAAKS GKPVASIEKL AVWGNHSPTM YPDFRFATAE DATA SEQUENCE GESLLKLIND DVWNRDTFIP TVGKRGAAII EARGLSSAAS AANAAIDHVR DATA SEQUENCE DWVLGTNGKW VTMGIPSDGS YGIPEDIIYG VPVICENGEY KRVEGLEIDA DATA SEQUENCE FSREKMDGTL AELLEERDGV AHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.591 176.600 -0.015 0.000 0.988 3 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 3 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 4 P HA 0.453 nan 4.420 nan 0.000 0.286 4 P C -0.730 176.557 177.300 -0.022 0.000 1.261 4 P CA -0.725 62.365 63.100 -0.018 0.000 0.821 4 P CB 0.699 32.388 31.700 -0.019 0.000 1.013 5 A N 3.158 125.965 122.820 -0.021 0.000 2.591 5 A HA 0.027 4.352 4.320 0.009 0.000 0.244 5 A C 0.432 177.997 177.584 -0.032 0.000 1.031 5 A CA 0.274 52.296 52.037 -0.025 0.000 0.767 5 A CB -0.457 18.530 19.000 -0.022 0.000 0.942 5 A HN 0.350 nan 8.150 nan 0.000 0.514 6 K N 2.706 123.082 120.400 -0.039 0.000 2.205 6 K HA 0.231 4.556 4.320 0.009 0.000 0.279 6 K C -0.030 176.544 176.600 -0.043 0.000 1.027 6 K CA -0.100 56.159 56.287 -0.046 0.000 0.932 6 K CB 1.088 33.554 32.500 -0.057 0.000 1.032 6 K HN 0.698 nan 8.250 nan 0.000 0.466 7 R N 1.159 121.636 120.500 -0.039 0.000 2.265 7 R HA 0.312 4.657 4.340 0.009 0.000 0.314 7 R C -0.387 175.895 176.300 -0.029 0.000 1.053 7 R CA -0.522 55.560 56.100 -0.029 0.000 0.931 7 R CB 0.812 31.102 30.300 -0.016 0.000 1.024 7 R HN 0.178 nan 8.270 nan 0.000 0.457 8 V N 2.720 122.617 119.914 -0.027 0.000 2.407 8 V HA 0.454 4.579 4.120 0.009 0.000 0.291 8 V C -0.024 176.071 176.094 0.003 0.000 1.018 8 V CA -0.922 61.364 62.300 -0.022 0.000 0.842 8 V CB 1.545 33.343 31.823 -0.041 0.000 0.996 8 V HN 0.907 nan 8.190 nan 0.000 0.426 9 A N 4.820 127.671 122.820 0.052 0.000 2.310 9 A HA 0.837 5.163 4.320 0.009 0.000 0.299 9 A C -0.557 177.081 177.584 0.090 0.000 1.147 9 A CA -0.433 51.660 52.037 0.092 0.000 0.818 9 A CB 1.148 20.305 19.000 0.262 0.000 1.096 9 A HN 0.731 nan 8.150 nan 0.000 0.495 10 V N 2.720 122.659 119.914 0.041 0.000 2.482 10 V HA 0.473 4.599 4.120 0.009 0.000 0.295 10 V C 0.553 176.660 176.094 0.020 0.000 1.026 10 V CA -0.062 62.262 62.300 0.040 0.000 0.856 10 V CB 1.605 33.431 31.823 0.004 0.000 1.001 10 V HN 1.189 nan 8.190 nan 0.000 0.424 11 T N 0.848 115.435 114.554 0.055 0.000 2.849 11 T HA 0.599 4.955 4.350 0.009 0.000 0.276 11 T C 1.024 175.739 174.700 0.024 0.000 0.971 11 T CA 0.221 62.329 62.100 0.013 0.000 0.949 11 T CB 1.353 70.239 68.868 0.031 0.000 1.093 11 T HN 2.062 nan 8.240 nan 0.000 0.545 12 G N -0.083 108.725 108.800 0.012 0.000 2.393 12 G HA2 -0.027 3.938 3.960 0.009 0.000 0.299 12 G HA3 -0.027 3.938 3.960 0.009 0.000 0.299 12 G C 0.844 175.765 174.900 0.036 0.000 0.990 12 G CA 0.285 45.402 45.100 0.029 0.000 1.118 12 G HN 1.437 nan 8.290 nan 0.000 0.513 13 A N -0.663 122.168 122.820 0.018 0.000 2.119 13 A HA 0.527 4.852 4.320 0.009 0.000 0.216 13 A C 2.452 180.071 177.584 0.058 0.000 1.152 13 A CA 1.742 53.795 52.037 0.028 0.000 0.708 13 A CB -0.031 18.968 19.000 -0.002 0.000 0.805 13 A HN 1.779 nan 8.150 nan 0.000 0.460 14 A N -0.530 122.319 122.820 0.048 0.000 2.308 14 A HA 0.513 4.839 4.320 0.009 0.000 0.217 14 A C 1.316 178.938 177.584 0.062 0.000 1.216 14 A CA 0.578 52.650 52.037 0.058 0.000 0.864 14 A CB -0.563 18.455 19.000 0.029 0.000 0.902 14 A HN 0.580 nan 8.150 nan 0.000 0.499 15 G N -1.549 107.293 108.800 0.070 0.000 2.563 15 G HA2 0.332 4.298 3.960 0.009 0.000 0.283 15 G HA3 0.332 4.298 3.960 0.009 0.000 0.283 15 G C 0.478 175.442 174.900 0.106 0.000 1.309 15 G CA -0.165 44.977 45.100 0.071 0.000 1.022 15 G HN 0.349 nan 8.290 nan 0.000 0.501 16 Q N -1.101 118.754 119.800 0.091 0.000 2.020 16 Q HA -0.008 4.337 4.340 0.009 0.000 0.198 16 Q C 2.695 178.785 176.000 0.150 0.000 0.974 16 Q CA 0.869 56.740 55.803 0.114 0.000 0.829 16 Q CB -0.143 28.640 28.738 0.076 0.000 0.894 16 Q HN 0.591 nan 8.270 nan 0.000 0.433 17 I N 0.903 121.542 120.570 0.115 0.000 2.151 17 I HA -0.349 3.826 4.170 0.009 0.000 0.243 17 I C 2.436 178.630 176.117 0.128 0.000 1.080 17 I CA 1.195 62.561 61.300 0.109 0.000 1.339 17 I CB -0.428 37.623 38.000 0.085 0.000 1.039 17 I HN 0.196 nan 8.210 nan 0.000 0.409 18 A N -0.068 122.830 122.820 0.129 0.000 1.892 18 A HA -0.324 4.001 4.320 0.009 0.000 0.218 18 A C 2.298 179.999 177.584 0.195 0.000 1.188 18 A CA 1.905 54.018 52.037 0.126 0.000 0.631 18 A CB -1.246 17.819 19.000 0.108 0.000 0.822 18 A HN 0.545 nan 8.150 nan 0.000 0.447 19 Y N 1.260 121.642 120.300 0.136 0.000 2.403 19 Y HA -0.139 4.416 4.550 0.007 0.000 0.291 19 Y C 2.099 178.166 175.900 0.280 0.000 1.143 19 Y CA 1.513 59.754 58.100 0.234 0.000 1.257 19 Y CB -0.001 38.556 38.460 0.161 0.000 0.984 19 Y HN 0.309 nan 8.280 nan 0.000 0.550 20 S N -1.065 114.747 115.700 0.187 0.000 2.540 20 S HA 0.092 4.568 4.470 0.009 0.000 0.218 20 S C 1.321 175.984 174.600 0.105 0.000 0.977 20 S CA 0.274 58.537 58.200 0.106 0.000 0.918 20 S CB 0.340 63.603 63.200 0.104 0.000 0.806 20 S HN 0.379 nan 8.310 nan 0.000 0.496 21 L N 1.006 122.292 121.223 0.105 0.000 2.467 21 L HA 0.436 4.782 4.340 0.009 0.000 0.213 21 L C 1.542 178.410 176.870 -0.003 0.000 1.053 21 L CA 1.078 55.950 54.840 0.053 0.000 0.847 21 L CB -0.375 41.709 42.059 0.042 0.000 1.075 21 L HN 0.168 nan 8.230 nan 0.000 0.479 22 L N -0.949 120.241 121.223 -0.055 0.000 2.127 22 L HA -0.193 4.152 4.340 0.009 0.000 0.211 22 L C 2.236 178.880 176.870 -0.376 0.000 1.089 22 L CA 1.417 56.103 54.840 -0.257 0.000 0.757 22 L CB -0.664 41.152 42.059 -0.404 0.000 0.899 22 L HN 0.225 nan 8.230 nan 0.000 0.434 23 F N -0.188 119.676 119.950 -0.143 0.000 2.187 23 F HA -0.035 4.499 4.527 0.012 0.000 0.295 23 F C 2.716 178.361 175.800 -0.257 0.000 1.091 23 F CA 0.763 58.670 58.000 -0.155 0.000 1.308 23 F CB -0.444 38.542 39.000 -0.023 0.000 1.030 23 F HN -0.146 nan 8.300 nan 0.000 0.487 24 R N 0.377 120.892 120.500 0.025 0.000 2.096 24 R HA -0.116 4.229 4.340 0.009 0.000 0.235 24 R C 2.201 178.418 176.300 -0.138 0.000 1.127 24 R CA 1.449 57.523 56.100 -0.042 0.000 0.968 24 R CB -0.678 29.626 30.300 0.006 0.000 0.861 24 R HN 0.337 nan 8.270 nan 0.000 0.440 25 I N 0.665 121.141 120.570 -0.156 0.000 2.202 25 I HA -0.236 3.939 4.170 0.009 0.000 0.242 25 I C 2.584 178.533 176.117 -0.280 0.000 1.091 25 I CA 1.180 62.377 61.300 -0.172 0.000 1.368 25 I CB -0.427 37.488 38.000 -0.142 0.000 1.058 25 I HN 0.175 nan 8.210 nan 0.000 0.410 26 A N 0.587 123.134 122.820 -0.457 0.000 1.972 26 A HA -0.242 4.083 4.320 0.009 0.000 0.219 26 A C 1.970 179.066 177.584 -0.815 0.000 1.169 26 A CA 1.907 53.545 52.037 -0.663 0.000 0.635 26 A CB -0.682 17.767 19.000 -0.919 0.000 0.810 26 A HN 0.429 nan 8.150 nan 0.000 0.446 27 N N -0.792 117.420 118.700 -0.813 0.000 2.571 27 N HA 0.066 4.812 4.740 0.009 0.000 0.189 27 N C 1.088 176.508 175.510 -0.149 0.000 1.154 27 N CA 1.281 54.078 53.050 -0.422 0.000 0.907 27 N CB -0.054 38.323 38.487 -0.182 0.000 0.977 27 N HN 0.641 nan 8.380 nan 0.000 0.449 28 G N -0.290 108.415 108.800 -0.158 0.000 2.176 28 G HA2 -0.218 3.748 3.960 0.009 0.000 0.232 28 G HA3 -0.218 3.748 3.960 0.009 0.000 0.232 28 G C 0.618 175.486 174.900 -0.054 0.000 0.986 28 G CA 0.329 45.382 45.100 -0.078 0.000 0.643 28 G HN 0.370 nan 8.290 nan 0.000 0.522 29 D N -0.239 120.124 120.400 -0.061 0.000 2.269 29 D HA 0.077 4.722 4.640 0.009 0.000 0.208 29 D C 2.356 178.646 176.300 -0.017 0.000 0.963 29 D CA 1.014 54.998 54.000 -0.027 0.000 0.864 29 D CB 0.140 40.929 40.800 -0.019 0.000 0.936 29 D HN 0.474 nan 8.370 nan 0.000 0.505 30 L N -0.556 120.649 121.223 -0.030 0.000 2.202 30 L HA 0.106 4.452 4.340 0.009 0.000 0.205 30 L C 1.489 178.351 176.870 -0.014 0.000 1.083 30 L CA 1.138 55.969 54.840 -0.015 0.000 0.790 30 L CB 0.271 42.312 42.059 -0.030 0.000 0.942 30 L HN -0.068 nan 8.230 nan 0.000 0.452 31 L N -0.952 120.253 121.223 -0.029 0.000 3.086 31 L HA 0.527 4.873 4.340 0.009 0.000 0.274 31 L C 0.397 177.253 176.870 -0.024 0.000 1.184 31 L CA 0.062 54.884 54.840 -0.030 0.000 1.002 31 L CB 0.178 42.209 42.059 -0.046 0.000 1.383 31 L HN 0.288 nan 8.230 nan 0.000 0.582 32 G N 0.598 109.386 108.800 -0.019 0.000 2.587 32 G HA2 -0.141 3.824 3.960 0.009 0.000 0.686 32 G HA3 -0.141 3.824 3.960 0.009 0.000 0.686 32 G C -0.061 174.831 174.900 -0.014 0.000 1.236 32 G CA -0.775 44.318 45.100 -0.012 0.000 0.820 32 G HN -0.103 nan 8.290 nan 0.000 0.645 33 K N 0.200 120.597 120.400 -0.005 0.000 2.486 33 K HA 0.041 4.367 4.320 0.009 0.000 0.194 33 K C 1.492 178.092 176.600 0.001 0.000 1.033 33 K CA 1.446 57.733 56.287 0.001 0.000 1.004 33 K CB 0.141 32.647 32.500 0.009 0.000 0.798 33 K HN 0.753 nan 8.250 nan 0.000 0.495 34 D N -0.591 119.807 120.400 -0.004 0.000 2.462 34 D HA -0.021 4.625 4.640 0.009 0.000 0.221 34 D C -0.076 176.218 176.300 -0.009 0.000 1.173 34 D CA -0.184 53.814 54.000 -0.003 0.000 0.831 34 D CB 0.157 40.955 40.800 -0.002 0.000 1.001 34 D HN -0.118 nan 8.370 nan 0.000 0.499 35 Q N 1.336 121.127 119.800 -0.015 0.000 2.347 35 Q HA 0.440 4.786 4.340 0.009 0.000 0.265 35 Q C -2.945 173.038 176.000 -0.028 0.000 1.024 35 Q CA -1.728 54.061 55.803 -0.022 0.000 0.731 35 Q CB 2.340 31.061 28.738 -0.029 0.000 1.245 35 Q HN -0.166 nan 8.270 nan 0.000 0.472 36 P HA 0.166 nan 4.420 nan 0.000 0.272 36 P C -1.043 176.235 177.300 -0.036 0.000 1.223 36 P CA -0.419 62.667 63.100 -0.024 0.000 0.784 36 P CB 0.887 32.579 31.700 -0.014 0.000 0.923 37 V N -0.262 119.625 119.914 -0.044 0.000 3.001 37 V HA 0.633 4.759 4.120 0.009 0.000 0.314 37 V C -0.665 175.401 176.094 -0.046 0.000 1.099 37 V CA -0.925 61.343 62.300 -0.052 0.000 0.989 37 V CB 2.099 33.878 31.823 -0.074 0.000 1.040 37 V HN 0.282 nan 8.190 nan 0.000 0.434 38 I N 3.416 123.960 120.570 -0.043 0.000 2.389 38 I HA 0.421 4.597 4.170 0.009 0.000 0.288 38 I C -0.593 175.497 176.117 -0.045 0.000 0.999 38 I CA -0.488 60.789 61.300 -0.039 0.000 1.129 38 I CB 1.792 39.775 38.000 -0.028 0.000 1.288 38 I HN 0.479 nan 8.210 nan 0.000 0.444 39 L N 6.784 127.974 121.223 -0.054 0.000 2.290 39 L HA 0.341 4.686 4.340 0.009 0.000 0.284 39 L C -0.155 176.686 176.870 -0.049 0.000 1.078 39 L CA -0.332 54.471 54.840 -0.060 0.000 0.815 39 L CB 0.808 42.815 42.059 -0.087 0.000 1.162 39 L HN 0.544 nan 8.230 nan 0.000 0.435 40 Q N 5.534 125.309 119.800 -0.042 0.000 2.357 40 Q HA 0.547 4.893 4.340 0.009 0.000 0.266 40 Q C -1.247 174.711 176.000 -0.071 0.000 1.021 40 Q CA -0.408 55.364 55.803 -0.051 0.000 0.784 40 Q CB 2.304 31.019 28.738 -0.038 0.000 1.243 40 Q HN 0.536 nan 8.270 nan 0.000 0.465 41 L N 3.354 124.528 121.223 -0.081 0.000 2.322 41 L HA 0.585 4.930 4.340 0.009 0.000 0.281 41 L C -0.842 175.962 176.870 -0.111 0.000 1.014 41 L CA -1.019 53.773 54.840 -0.081 0.000 0.815 41 L CB 1.183 43.207 42.059 -0.058 0.000 1.247 41 L HN 0.391 nan 8.230 nan 0.000 0.421 42 L N 2.987 124.134 121.223 -0.126 0.000 2.346 42 L HA 0.735 5.080 4.340 0.009 0.000 0.274 42 L C -0.896 175.920 176.870 -0.089 0.000 1.007 42 L CA 0.295 55.045 54.840 -0.150 0.000 0.818 42 L CB 1.726 43.632 42.059 -0.255 0.000 1.284 42 L HN 0.591 nan 8.230 nan 0.000 0.424 43 D N 2.031 122.385 120.400 -0.077 0.000 2.713 43 D HA 0.312 4.957 4.640 0.009 0.000 0.306 43 D C -0.969 175.303 176.300 -0.046 0.000 1.299 43 D CA -0.470 53.502 54.000 -0.048 0.000 0.823 43 D CB 1.333 42.120 40.800 -0.023 0.000 1.353 43 D HN 0.497 nan 8.370 nan 0.000 0.447 44 L N 1.238 122.443 121.223 -0.030 0.000 2.473 44 L HA 0.113 4.458 4.340 0.009 0.000 0.265 44 L C -1.189 175.666 176.870 -0.025 0.000 1.243 44 L CA -0.979 53.845 54.840 -0.026 0.000 0.822 44 L CB 0.109 42.159 42.059 -0.015 0.000 1.101 44 L HN 0.349 nan 8.230 nan 0.000 0.507 45 P HA -0.179 nan 4.420 nan 0.000 0.216 45 P C 0.871 178.163 177.300 -0.014 0.000 1.153 45 P CA 1.012 64.100 63.100 -0.020 0.000 0.848 45 P CB 0.049 31.739 31.700 -0.017 0.000 0.787 46 Q N -0.933 118.861 119.800 -0.010 0.000 2.403 46 Q HA 0.174 4.519 4.340 0.009 0.000 0.203 46 Q C 1.213 177.210 176.000 -0.005 0.000 0.932 46 Q CA 0.788 56.587 55.803 -0.007 0.000 0.945 46 Q CB -0.400 28.336 28.738 -0.004 0.000 1.045 46 Q HN 0.111 nan 8.270 nan 0.000 0.511 47 A N 0.407 123.222 122.820 -0.007 0.000 2.308 47 A HA 0.047 4.372 4.320 0.009 0.000 0.217 47 A C 1.791 179.372 177.584 -0.004 0.000 1.216 47 A CA -0.157 51.878 52.037 -0.004 0.000 0.864 47 A CB 0.169 19.168 19.000 -0.002 0.000 0.902 47 A HN 0.128 nan 8.150 nan 0.000 0.499 48 Q N 0.212 120.006 119.800 -0.009 0.000 2.096 48 Q HA -0.202 4.144 4.340 0.009 0.000 0.204 48 Q C 2.360 178.359 176.000 -0.002 0.000 0.982 48 Q CA 1.804 57.601 55.803 -0.009 0.000 0.850 48 Q CB -0.753 27.977 28.738 -0.014 0.000 0.901 48 Q HN 0.658 nan 8.270 nan 0.000 0.422 49 A N 1.210 124.030 122.820 0.000 0.000 1.877 49 A HA -0.104 4.222 4.320 0.009 0.000 0.216 49 A C 2.387 179.978 177.584 0.011 0.000 1.186 49 A CA 2.132 54.172 52.037 0.005 0.000 0.620 49 A CB -0.815 18.187 19.000 0.003 0.000 0.822 49 A HN 0.381 nan 8.150 nan 0.000 0.443 50 A N -0.534 122.292 122.820 0.010 0.000 1.908 50 A HA -0.051 4.274 4.320 0.009 0.000 0.218 50 A C 2.225 179.829 177.584 0.033 0.000 1.181 50 A CA 1.945 53.992 52.037 0.017 0.000 0.627 50 A CB -1.002 18.004 19.000 0.009 0.000 0.818 50 A HN 0.449 nan 8.150 nan 0.000 0.445 51 V N -0.018 119.911 119.914 0.025 0.000 2.343 51 V HA -0.281 3.844 4.120 0.009 0.000 0.247 51 V C 2.415 178.528 176.094 0.032 0.000 1.051 51 V CA 2.365 64.682 62.300 0.029 0.000 1.036 51 V CB -0.700 31.127 31.823 0.006 0.000 0.654 51 V HN 0.552 nan 8.190 nan 0.000 0.451 52 K N 0.294 120.707 120.400 0.022 0.000 2.097 52 K HA -0.099 4.226 4.320 0.009 0.000 0.206 52 K C 2.288 178.913 176.600 0.043 0.000 1.049 52 K CA 1.335 57.636 56.287 0.023 0.000 0.933 52 K CB -0.696 31.813 32.500 0.015 0.000 0.717 52 K HN 0.557 nan 8.250 nan 0.000 0.442 53 G N 1.153 109.984 108.800 0.051 0.000 2.514 53 G HA2 -0.280 3.685 3.960 0.009 0.000 0.217 53 G HA3 -0.280 3.685 3.960 0.009 0.000 0.217 53 G C 1.558 176.532 174.900 0.123 0.000 1.198 53 G CA 1.181 46.325 45.100 0.073 0.000 0.780 53 G HN 0.125 nan 8.290 nan 0.000 0.565 54 V N 0.477 120.482 119.914 0.151 0.000 2.332 54 V HA -0.185 3.941 4.120 0.009 0.000 0.248 54 V C 3.068 179.239 176.094 0.129 0.000 1.055 54 V CA 1.581 64.019 62.300 0.231 0.000 1.038 54 V CB -0.435 31.519 31.823 0.219 0.000 0.651 54 V HN 0.260 nan 8.190 nan 0.000 0.450 55 V N -0.606 119.343 119.914 0.058 0.000 2.407 55 V HA -0.323 3.803 4.120 0.009 0.000 0.248 55 V C 2.344 178.470 176.094 0.052 0.000 1.055 55 V CA 2.212 64.524 62.300 0.021 0.000 1.049 55 V CB -0.610 31.216 31.823 0.005 0.000 0.662 55 V HN 0.465 nan 8.190 nan 0.000 0.455 56 M N -0.626 119.017 119.600 0.071 0.000 2.065 56 M HA -0.214 4.271 4.480 0.009 0.000 0.259 56 M C 2.286 178.649 176.300 0.105 0.000 1.069 56 M CA 1.955 57.298 55.300 0.072 0.000 1.110 56 M CB -0.626 32.014 32.600 0.066 0.000 1.328 56 M HN 0.345 nan 8.290 nan 0.000 0.405 57 E N 0.532 120.833 120.200 0.167 0.000 2.097 57 E HA -0.212 4.143 4.350 0.009 0.000 0.196 57 E C 2.060 178.837 176.600 0.294 0.000 1.000 57 E CA 1.257 57.807 56.400 0.250 0.000 0.804 57 E CB -0.307 29.634 29.700 0.401 0.000 0.740 57 E HN 0.499 nan 8.360 nan 0.000 0.454 58 L N 1.199 122.550 121.223 0.214 0.000 1.989 58 L HA -0.248 4.097 4.340 0.009 0.000 0.211 58 L C 2.194 179.152 176.870 0.146 0.000 1.071 58 L CA 1.234 56.156 54.840 0.138 0.000 0.749 58 L CB -0.461 41.552 42.059 -0.076 0.000 0.890 58 L HN 0.073 nan 8.230 nan 0.000 0.431 59 D N 0.154 120.605 120.400 0.085 0.000 2.133 59 D HA -0.215 4.431 4.640 0.009 0.000 0.192 59 D C 1.582 177.895 176.300 0.022 0.000 1.001 59 D CA 1.457 55.489 54.000 0.052 0.000 0.844 59 D CB -0.423 40.400 40.800 0.037 0.000 0.944 59 D HN 0.336 nan 8.370 nan 0.000 0.447 60 D N -0.532 119.890 120.400 0.037 0.000 2.403 60 D HA -0.074 4.571 4.640 0.009 0.000 0.227 60 D C 1.456 177.719 176.300 -0.061 0.000 0.995 60 D CA 0.217 54.219 54.000 0.003 0.000 0.928 60 D CB -0.241 40.577 40.800 0.029 0.000 0.887 60 D HN 0.278 nan 8.370 nan 0.000 0.529 61 C N 0.024 119.246 119.300 -0.130 0.000 2.735 61 C HA 0.457 4.923 4.460 0.009 0.000 0.271 61 C C 1.267 175.932 174.990 -0.542 0.000 1.281 61 C CA -0.029 58.735 59.018 -0.422 0.000 1.719 61 C CB -0.829 26.447 27.740 -0.773 0.000 2.024 61 C HN 0.450 nan 8.230 nan 0.000 0.566 62 A N 0.484 123.126 122.820 -0.296 0.000 2.416 62 A HA -0.216 4.110 4.320 0.009 0.000 0.293 62 A C -0.229 177.245 177.584 -0.184 0.000 1.452 62 A CA 0.452 52.384 52.037 -0.175 0.000 0.738 62 A CB -2.227 16.701 19.000 -0.119 0.000 1.123 62 A HN 0.483 nan 8.150 nan 0.000 0.389 63 F N 1.260 121.221 119.950 0.017 0.000 2.420 63 F HA 0.410 4.941 4.527 0.006 0.000 0.352 63 F C -0.174 175.628 175.800 0.003 0.000 1.108 63 F CA -1.163 56.844 58.000 0.012 0.000 1.162 63 F CB 0.871 39.874 39.000 0.006 0.000 1.118 63 F HN 0.222 nan 8.300 nan 0.000 0.510 64 P HA -0.097 nan 4.420 nan 0.000 0.221 64 P C 1.386 178.737 177.300 0.085 0.000 1.150 64 P CA 1.257 64.420 63.100 0.104 0.000 0.800 64 P CB 0.412 32.158 31.700 0.077 0.000 0.787 65 L N -1.483 119.794 121.223 0.090 0.000 2.492 65 L HA 0.061 4.407 4.340 0.009 0.000 0.223 65 L C 1.081 177.956 176.870 0.009 0.000 1.132 65 L CA -0.263 54.593 54.840 0.026 0.000 0.850 65 L CB -0.338 41.714 42.059 -0.012 0.000 0.966 65 L HN -0.022 nan 8.230 nan 0.000 0.454 66 L N 0.706 121.959 121.223 0.050 0.000 2.363 66 L HA 0.189 4.535 4.340 0.009 0.000 0.286 66 L C 1.093 177.977 176.870 0.024 0.000 1.106 66 L CA 0.212 55.067 54.840 0.026 0.000 0.859 66 L CB 0.839 42.952 42.059 0.089 0.000 1.223 66 L HN -0.031 nan 8.230 nan 0.000 0.446 67 A N 3.473 126.294 122.820 0.000 0.000 2.095 67 A HA 0.644 4.970 4.320 0.009 0.000 0.212 67 A C 0.934 178.517 177.584 -0.003 0.000 1.162 67 A CA 0.788 52.825 52.037 0.001 0.000 0.753 67 A CB -0.204 18.793 19.000 -0.006 0.000 0.840 67 A HN 0.785 nan 8.150 nan 0.000 0.468 68 G N -2.397 106.397 108.800 -0.010 0.000 2.451 68 G HA2 0.485 4.451 3.960 0.009 0.000 0.292 68 G HA3 0.485 4.451 3.960 0.009 0.000 0.292 68 G C -1.889 172.998 174.900 -0.022 0.000 1.427 68 G CA -0.068 45.025 45.100 -0.012 0.000 0.792 68 G HN 0.521 nan 8.290 nan 0.000 0.498 69 V N -0.274 119.627 119.914 -0.022 0.000 2.733 69 V HA 0.659 4.785 4.120 0.009 0.000 0.306 69 V C -0.477 175.599 176.094 -0.030 0.000 1.084 69 V CA -0.715 61.566 62.300 -0.031 0.000 0.905 69 V CB 1.706 33.511 31.823 -0.031 0.000 1.010 69 V HN 0.755 nan 8.190 nan 0.000 0.424 70 V N 5.674 125.566 119.914 -0.037 0.000 2.555 70 V HA 0.617 4.742 4.120 0.009 0.000 0.302 70 V C -0.394 175.672 176.094 -0.048 0.000 1.038 70 V CA -0.464 61.813 62.300 -0.039 0.000 0.887 70 V CB 1.967 33.765 31.823 -0.041 0.000 0.991 70 V HN 0.715 nan 8.190 nan 0.000 0.434 71 I N 3.106 123.650 120.570 -0.044 0.000 2.569 71 I HA 0.778 4.953 4.170 0.009 0.000 0.296 71 I C -0.241 175.843 176.117 -0.055 0.000 1.028 71 I CA -0.251 61.020 61.300 -0.048 0.000 1.082 71 I CB 2.422 40.403 38.000 -0.033 0.000 1.264 71 I HN 0.705 nan 8.210 nan 0.000 0.429 72 T N 1.696 116.208 114.554 -0.069 0.000 2.907 72 T HA 0.158 4.514 4.350 0.009 0.000 0.344 72 T C -1.348 173.300 174.700 -0.087 0.000 1.675 72 T CA -0.660 61.394 62.100 -0.077 0.000 1.076 72 T CB 1.214 70.023 68.868 -0.097 0.000 1.483 72 T HN 0.780 nan 8.240 nan 0.000 0.487 73 D N 1.488 121.843 120.400 -0.075 0.000 2.427 73 D HA 0.244 4.889 4.640 0.009 0.000 0.224 73 D C -0.125 176.120 176.300 -0.092 0.000 1.157 73 D CA -0.176 53.776 54.000 -0.079 0.000 0.828 73 D CB 0.318 41.086 40.800 -0.054 0.000 0.974 73 D HN 0.365 nan 8.370 nan 0.000 0.498 74 D N 0.432 120.765 120.400 -0.110 0.000 2.425 74 D HA 0.258 4.904 4.640 0.009 0.000 0.240 74 D C -1.864 174.333 176.300 -0.172 0.000 1.080 74 D CA -2.415 51.521 54.000 -0.106 0.000 0.836 74 D CB 2.427 43.184 40.800 -0.071 0.000 1.125 74 D HN -0.244 nan 8.370 nan 0.000 0.525 75 P HA -0.122 nan 4.420 nan 0.000 0.216 75 P C 1.011 178.199 177.300 -0.188 0.000 1.150 75 P CA 1.213 64.131 63.100 -0.303 0.000 0.837 75 P CB 0.370 32.040 31.700 -0.049 0.000 0.786 76 K N -0.794 119.591 120.400 -0.026 0.000 2.148 76 K HA -0.034 4.291 4.320 0.009 0.000 0.204 76 K C 1.873 178.475 176.600 0.003 0.000 1.050 76 K CA 0.940 57.256 56.287 0.048 0.000 0.942 76 K CB -0.483 32.037 32.500 0.033 0.000 0.724 76 K HN 0.045 nan 8.250 nan 0.000 0.446 77 V N 1.052 120.927 119.914 -0.065 0.000 2.346 77 V HA -0.156 3.970 4.120 0.009 0.000 0.244 77 V C 2.261 178.289 176.094 -0.109 0.000 1.037 77 V CA 1.843 64.102 62.300 -0.068 0.000 1.029 77 V CB -0.421 31.361 31.823 -0.069 0.000 0.663 77 V HN 0.288 nan 8.190 nan 0.000 0.454 78 A N -0.715 121.954 122.820 -0.251 0.000 2.019 78 A HA -0.148 4.177 4.320 0.009 0.000 0.219 78 A C 1.847 179.301 177.584 -0.218 0.000 1.164 78 A CA 1.752 53.578 52.037 -0.351 0.000 0.644 78 A CB -0.505 18.108 19.000 -0.645 0.000 0.805 78 A HN 0.514 nan 8.150 nan 0.000 0.449 79 F N -0.768 119.169 119.950 -0.022 0.000 2.731 79 F HA 0.281 4.813 4.527 0.008 0.000 0.298 79 F C 0.822 176.609 175.800 -0.021 0.000 1.106 79 F CA -0.593 57.395 58.000 -0.021 0.000 1.329 79 F CB -0.252 38.741 39.000 -0.013 0.000 1.100 79 F HN -0.014 nan 8.300 nan 0.000 0.592 80 K N 1.743 122.223 120.400 0.134 0.000 2.466 80 K HA -0.082 4.244 4.320 0.009 0.000 0.278 80 K C 0.229 176.861 176.600 0.054 0.000 1.048 80 K CA 0.754 57.085 56.287 0.074 0.000 1.088 80 K CB -0.299 32.222 32.500 0.034 0.000 0.884 80 K HN 0.146 nan 8.250 nan 0.000 0.478 81 D N 1.119 121.542 120.400 0.038 0.000 3.059 81 D HA -0.231 4.414 4.640 0.009 0.000 0.220 81 D C -0.578 175.727 176.300 0.008 0.000 1.169 81 D CA 1.427 55.434 54.000 0.013 0.000 0.902 81 D CB -1.643 39.159 40.800 0.004 0.000 1.116 81 D HN 0.698 nan 8.370 nan 0.000 0.417 82 A N 0.503 123.342 122.820 0.032 0.000 2.546 82 A HA 0.139 4.464 4.320 0.009 0.000 0.243 82 A C 1.217 178.780 177.584 -0.036 0.000 1.063 82 A CA 0.572 52.623 52.037 0.023 0.000 0.757 82 A CB 0.420 19.477 19.000 0.094 0.000 0.991 82 A HN 0.080 nan 8.150 nan 0.000 0.503 83 D N 0.965 121.332 120.400 -0.055 0.000 2.324 83 D HA 0.135 4.781 4.640 0.009 0.000 0.212 83 D C -0.057 176.161 176.300 -0.136 0.000 0.984 83 D CA 1.012 54.955 54.000 -0.095 0.000 0.885 83 D CB 0.517 41.264 40.800 -0.089 0.000 0.996 83 D HN 0.273 nan 8.370 nan 0.000 0.505 84 V N 0.622 120.473 119.914 -0.105 0.000 2.709 84 V HA 0.663 4.788 4.120 0.009 0.000 0.308 84 V C -0.908 175.153 176.094 -0.056 0.000 1.062 84 V CA -0.941 61.288 62.300 -0.118 0.000 0.901 84 V CB 2.111 33.873 31.823 -0.101 0.000 1.003 84 V HN 0.090 nan 8.190 nan 0.000 0.425 85 A N 5.398 128.183 122.820 -0.059 0.000 2.353 85 A HA 0.847 5.172 4.320 0.009 0.000 0.299 85 A C -1.087 176.521 177.584 0.041 0.000 1.089 85 A CA -0.461 51.586 52.037 0.016 0.000 0.736 85 A CB 0.912 19.876 19.000 -0.061 0.000 1.195 85 A HN 0.786 nan 8.150 nan 0.000 0.447 86 L N 3.702 124.974 121.223 0.083 0.000 2.272 86 L HA 0.360 4.706 4.340 0.009 0.000 0.284 86 L C -0.738 176.209 176.870 0.128 0.000 1.045 86 L CA -0.222 54.665 54.840 0.079 0.000 0.842 86 L CB 0.673 42.762 42.059 0.050 0.000 1.224 86 L HN 0.578 nan 8.230 nan 0.000 0.430 87 L N 4.416 125.736 121.223 0.161 0.000 2.302 87 L HA 0.208 4.553 4.340 0.009 0.000 0.285 87 L C 0.927 177.928 176.870 0.218 0.000 1.090 87 L CA -0.288 54.688 54.840 0.226 0.000 0.866 87 L CB 0.960 43.238 42.059 0.365 0.000 1.244 87 L HN 0.470 nan 8.230 nan 0.000 0.435 88 V N 1.648 121.655 119.914 0.155 0.000 2.795 88 V HA 0.118 4.244 4.120 0.009 0.000 0.243 88 V C 1.486 177.667 176.094 0.145 0.000 1.069 88 V CA 0.634 63.014 62.300 0.133 0.000 1.089 88 V CB 0.122 31.999 31.823 0.091 0.000 0.756 88 V HN 0.804 nan 8.190 nan 0.000 0.471 89 G N -0.004 108.867 108.800 0.118 0.000 2.483 89 G HA2 0.565 4.530 3.960 0.009 0.000 0.248 89 G HA3 0.565 4.530 3.960 0.009 0.000 0.248 89 G C -0.417 174.572 174.900 0.149 0.000 1.248 89 G CA 0.836 45.994 45.100 0.096 0.000 0.838 89 G HN 0.724 nan 8.290 nan 0.000 0.566 90 A N 2.152 125.058 122.820 0.143 0.000 2.564 90 A HA 0.746 5.071 4.320 0.009 0.000 0.291 90 A C -0.355 177.306 177.584 0.127 0.000 1.102 90 A CA -0.850 51.307 52.037 0.200 0.000 0.660 90 A CB 1.109 20.272 19.000 0.271 0.000 1.283 90 A HN 0.568 nan 8.150 nan 0.000 0.430 91 R N 0.929 121.507 120.500 0.129 0.000 2.316 91 R HA 0.404 4.749 4.340 0.009 0.000 0.314 91 R C -2.446 173.897 176.300 0.071 0.000 1.069 91 R CA -1.259 54.892 56.100 0.084 0.000 0.959 91 R CB 0.400 30.747 30.300 0.078 0.000 0.987 91 R HN 0.513 nan 8.270 nan 0.000 0.446 92 P HA 0.209 nan 4.420 nan 0.000 0.276 92 P C -0.341 176.980 177.300 0.034 0.000 1.244 92 P CA -0.500 62.625 63.100 0.043 0.000 0.801 92 P CB 0.898 32.620 31.700 0.037 0.000 1.006 93 R N 0.886 121.401 120.500 0.026 0.000 2.560 93 R HA 0.512 4.857 4.340 0.009 0.000 0.270 93 R C 0.085 176.395 176.300 0.017 0.000 1.074 93 R CA 0.009 56.121 56.100 0.019 0.000 1.140 93 R CB 0.369 30.677 30.300 0.012 0.000 1.073 93 R HN 0.804 nan 8.270 nan 0.000 0.527 98 E N 2.608 122.814 120.200 0.011 0.000 2.204 98 E HA 0.464 4.819 4.350 0.009 0.000 0.276 98 E C 0.286 176.892 176.600 0.011 0.000 0.974 98 E CA -0.228 56.177 56.400 0.009 0.000 0.815 98 E CB 1.736 31.442 29.700 0.009 0.000 1.119 98 E HN 0.912 nan 8.360 nan 0.000 0.393 99 R N 0.844 121.348 120.500 0.007 0.000 2.133 99 R HA -0.251 4.095 4.340 0.009 0.000 0.245 99 R C 2.822 179.130 176.300 0.013 0.000 1.137 99 R CA 3.476 59.579 56.100 0.006 0.000 0.947 99 R CB -0.633 29.666 30.300 -0.002 0.000 0.865 99 R HN 0.674 nan 8.270 nan 0.000 0.437 100 K N -0.369 120.040 120.400 0.015 0.000 2.228 100 K HA -0.232 4.094 4.320 0.009 0.000 0.205 100 K C 1.769 178.389 176.600 0.033 0.000 1.045 100 K CA 2.577 58.879 56.287 0.025 0.000 0.931 100 K CB -1.839 30.677 32.500 0.026 0.000 0.727 100 K HN 0.782 nan 8.250 nan 0.000 0.458 101 D N 0.048 120.464 120.400 0.027 0.000 2.289 101 D HA 0.240 4.886 4.640 0.009 0.000 0.207 101 D C 1.852 178.172 176.300 0.033 0.000 0.966 101 D CA 1.028 55.047 54.000 0.031 0.000 0.868 101 D CB -0.191 40.624 40.800 0.025 0.000 0.943 101 D HN 0.588 nan 8.370 nan 0.000 0.514 102 L N -1.925 119.314 121.223 0.028 0.000 2.529 102 L HA 0.310 4.655 4.340 0.009 0.000 0.223 102 L C 2.002 178.893 176.870 0.035 0.000 1.113 102 L CA 0.362 55.221 54.840 0.032 0.000 0.861 102 L CB 0.087 42.161 42.059 0.025 0.000 1.012 102 L HN 0.174 nan 8.230 nan 0.000 0.461 103 L N -0.017 121.223 121.223 0.029 0.000 2.131 103 L HA -0.050 4.296 4.340 0.009 0.000 0.206 103 L C 2.743 179.633 176.870 0.032 0.000 1.087 103 L CA 1.279 56.132 54.840 0.022 0.000 0.767 103 L CB -0.497 41.570 42.059 0.012 0.000 0.917 103 L HN 0.490 nan 8.230 nan 0.000 0.441 104 S N -0.244 115.480 115.700 0.041 0.000 2.425 104 S HA 0.024 4.499 4.470 0.009 0.000 0.225 104 S C 2.196 176.830 174.600 0.058 0.000 1.024 104 S CA 0.462 58.688 58.200 0.044 0.000 0.951 104 S CB -0.277 62.964 63.200 0.069 0.000 0.796 104 S HN 0.283 nan 8.310 nan 0.000 0.498 105 A N 3.163 126.019 122.820 0.060 0.000 1.917 105 A HA -0.179 4.147 4.320 0.009 0.000 0.219 105 A C 2.182 179.823 177.584 0.095 0.000 1.182 105 A CA 1.905 53.982 52.037 0.067 0.000 0.633 105 A CB -0.791 18.245 19.000 0.060 0.000 0.819 105 A HN 0.566 nan 8.150 nan 0.000 0.448 106 N N -0.472 118.297 118.700 0.115 0.000 2.368 106 N HA 0.050 4.795 4.740 0.009 0.000 0.176 106 N C 1.918 177.585 175.510 0.262 0.000 1.021 106 N CA 1.127 54.298 53.050 0.202 0.000 0.888 106 N CB -0.345 38.242 38.487 0.167 0.000 0.995 106 N HN 0.442 nan 8.380 nan 0.000 0.437 107 A N 1.233 124.140 122.820 0.144 0.000 1.933 107 A HA -0.175 4.150 4.320 0.009 0.000 0.218 107 A C 2.135 179.796 177.584 0.128 0.000 1.175 107 A CA 1.568 53.679 52.037 0.124 0.000 0.628 107 A CB -0.493 18.524 19.000 0.029 0.000 0.814 107 A HN 0.279 nan 8.150 nan 0.000 0.444 108 E N -0.008 120.250 120.200 0.097 0.000 2.110 108 E HA -0.141 4.214 4.350 0.009 0.000 0.193 108 E C 1.697 178.338 176.600 0.068 0.000 0.988 108 E CA 1.385 57.827 56.400 0.070 0.000 0.804 108 E CB -0.265 29.470 29.700 0.057 0.000 0.745 108 E HN 0.684 nan 8.360 nan 0.000 0.458 109 I N -0.699 119.925 120.570 0.091 0.000 2.406 109 I HA -0.160 4.015 4.170 0.009 0.000 0.249 109 I C 1.344 177.415 176.117 -0.077 0.000 1.122 109 I CA 0.706 62.003 61.300 -0.005 0.000 1.431 109 I CB -0.096 37.881 38.000 -0.038 0.000 1.087 109 I HN 0.116 nan 8.210 nan 0.000 0.424 110 F N 0.621 120.598 119.950 0.045 0.000 2.615 110 F HA -0.100 4.432 4.527 0.008 0.000 0.297 110 F C 2.719 178.531 175.800 0.020 0.000 1.124 110 F CA 1.160 59.188 58.000 0.045 0.000 1.451 110 F CB -0.455 38.570 39.000 0.043 0.000 1.103 110 F HN 0.117 nan 8.300 nan 0.000 0.569 111 T N -2.851 111.782 114.554 0.132 0.000 2.770 111 T HA -0.111 4.244 4.350 0.009 0.000 0.263 111 T C 2.014 176.739 174.700 0.041 0.000 1.039 111 T CA 1.263 63.399 62.100 0.061 0.000 1.142 111 T CB -1.036 67.854 68.868 0.037 0.000 0.868 111 T HN 0.060 nan 8.240 nan 0.000 0.435 112 V N 2.153 122.087 119.914 0.033 0.000 2.324 112 V HA -0.240 3.886 4.120 0.009 0.000 0.250 112 V C 2.895 179.021 176.094 0.053 0.000 1.060 112 V CA 2.152 64.469 62.300 0.029 0.000 1.042 112 V CB -0.898 30.932 31.823 0.010 0.000 0.650 112 V HN 0.547 nan 8.190 nan 0.000 0.450 113 Q N -0.308 119.513 119.800 0.036 0.000 2.163 113 Q HA 0.019 4.365 4.340 0.009 0.000 0.198 113 Q C 2.437 178.472 176.000 0.059 0.000 0.954 113 Q CA 1.148 57.020 55.803 0.115 0.000 0.851 113 Q CB -0.439 28.327 28.738 0.046 0.000 0.928 113 Q HN 0.701 nan 8.270 nan 0.000 0.459 114 G N 1.043 109.876 108.800 0.055 0.000 2.440 114 G HA2 -0.285 3.680 3.960 0.009 0.000 0.218 114 G HA3 -0.285 3.680 3.960 0.009 0.000 0.218 114 G C 1.486 176.401 174.900 0.024 0.000 1.154 114 G CA 0.956 46.084 45.100 0.047 0.000 0.767 114 G HN 0.408 nan 8.290 nan 0.000 0.552 115 A N 1.115 123.951 122.820 0.027 0.000 1.902 115 A HA 0.291 4.616 4.320 0.009 0.000 0.217 115 A C 2.828 180.442 177.584 0.050 0.000 1.181 115 A CA 2.193 54.248 52.037 0.029 0.000 0.623 115 A CB -0.784 18.232 19.000 0.026 0.000 0.818 115 A HN 0.792 nan 8.150 nan 0.000 0.443 116 A N -0.055 122.818 122.820 0.089 0.000 1.883 116 A HA -0.099 4.226 4.320 0.009 0.000 0.217 116 A C 2.151 179.796 177.584 0.102 0.000 1.186 116 A CA 1.613 53.747 52.037 0.161 0.000 0.624 116 A CB -0.708 18.507 19.000 0.358 0.000 0.822 116 A HN 0.477 nan 8.150 nan 0.000 0.444 117 L N -0.530 120.656 121.223 -0.063 0.000 2.131 117 L HA -0.213 4.132 4.340 0.009 0.000 0.210 117 L C 2.462 179.320 176.870 -0.021 0.000 1.092 117 L CA 1.599 56.336 54.840 -0.172 0.000 0.759 117 L CB -0.595 41.303 42.059 -0.268 0.000 0.903 117 L HN 0.558 nan 8.230 nan 0.000 0.435 118 N N 0.053 118.767 118.700 0.023 0.000 2.120 118 N HA -0.242 4.504 4.740 0.009 0.000 0.188 118 N C 1.884 177.412 175.510 0.030 0.000 1.024 118 N CA 1.301 54.374 53.050 0.038 0.000 0.852 118 N CB 0.040 38.547 38.487 0.033 0.000 1.003 118 N HN 0.263 nan 8.380 nan 0.000 0.424 119 E N -0.686 119.535 120.200 0.036 0.000 2.107 119 E HA -0.101 4.255 4.350 0.009 0.000 0.191 119 E C 1.215 177.837 176.600 0.036 0.000 0.982 119 E CA 1.515 57.937 56.400 0.035 0.000 0.809 119 E CB 0.262 29.986 29.700 0.041 0.000 0.756 119 E HN 0.420 nan 8.360 nan 0.000 0.459 120 V N -3.659 116.283 119.914 0.048 0.000 3.485 120 V HA 0.497 4.622 4.120 0.009 0.000 0.280 120 V C 0.649 176.769 176.094 0.043 0.000 1.495 120 V CA 0.070 62.400 62.300 0.052 0.000 1.018 120 V CB 0.270 32.141 31.823 0.079 0.000 0.818 120 V HN 0.149 nan 8.190 nan 0.000 0.436 121 A N 1.848 124.682 122.820 0.024 0.000 2.280 121 A HA 0.713 5.039 4.320 0.009 0.000 0.268 121 A C 0.815 178.390 177.584 -0.016 0.000 1.111 121 A CA 0.514 52.550 52.037 -0.001 0.000 0.814 121 A CB 0.314 19.279 19.000 -0.059 0.000 1.093 121 A HN 1.149 nan 8.150 nan 0.000 0.498 122 S N -0.440 115.241 115.700 -0.032 0.000 2.579 122 S HA 0.200 4.675 4.470 0.009 0.000 0.275 122 S C 0.831 175.402 174.600 -0.049 0.000 1.345 122 S CA -0.221 57.956 58.200 -0.038 0.000 1.031 122 S CB 0.604 63.775 63.200 -0.049 0.000 0.892 122 S HN 0.582 nan 8.310 nan 0.000 0.529 123 R N 0.727 121.204 120.500 -0.038 0.000 2.193 123 R HA 0.074 4.420 4.340 0.009 0.000 0.229 123 R C 0.743 177.014 176.300 -0.049 0.000 1.110 123 R CA 1.229 57.310 56.100 -0.032 0.000 0.988 123 R CB -0.609 29.679 30.300 -0.021 0.000 0.871 123 R HN 0.728 nan 8.270 nan 0.000 0.458 124 D N -0.587 119.770 120.400 -0.072 0.000 2.395 124 D HA 0.020 4.666 4.640 0.009 0.000 0.213 124 D C -0.370 175.837 176.300 -0.155 0.000 1.110 124 D CA -0.086 53.854 54.000 -0.100 0.000 0.835 124 D CB 0.446 41.186 40.800 -0.099 0.000 0.965 124 D HN -0.104 nan 8.370 nan 0.000 0.505 125 V N 1.770 121.588 119.914 -0.159 0.000 2.644 125 V HA -0.106 4.019 4.120 0.009 0.000 0.305 125 V C 0.101 176.023 176.094 -0.287 0.000 1.053 125 V CA 0.300 62.476 62.300 -0.206 0.000 1.186 125 V CB 0.257 31.965 31.823 -0.193 0.000 0.895 125 V HN -0.034 nan 8.190 nan 0.000 0.490 126 K N 5.855 126.043 120.400 -0.353 0.000 2.248 126 K HA 0.550 4.876 4.320 0.009 0.000 0.281 126 K C -0.986 175.465 176.600 -0.248 0.000 1.054 126 K CA -0.516 55.486 56.287 -0.474 0.000 0.903 126 K CB 1.712 33.630 32.500 -0.969 0.000 1.077 126 K HN 0.554 nan 8.250 nan 0.000 0.474 127 V N 4.606 124.451 119.914 -0.116 0.000 2.448 127 V HA 0.309 4.435 4.120 0.009 0.000 0.295 127 V C -0.883 175.293 176.094 0.136 0.000 1.025 127 V CA -1.003 61.251 62.300 -0.076 0.000 0.859 127 V CB 1.395 33.033 31.823 -0.308 0.000 0.988 127 V HN 0.530 nan 8.190 nan 0.000 0.431 128 L N 6.651 127.935 121.223 0.102 0.000 2.319 128 L HA 0.660 5.006 4.340 0.009 0.000 0.281 128 L C -0.461 176.426 176.870 0.029 0.000 1.005 128 L CA -0.106 54.743 54.840 0.014 0.000 0.828 128 L CB 1.813 43.809 42.059 -0.105 0.000 1.227 128 L HN 0.426 nan 8.230 nan 0.000 0.415 129 V N 6.679 126.614 119.914 0.035 0.000 2.432 129 V HA 0.221 4.346 4.120 0.009 0.000 0.271 129 V C 0.844 176.931 176.094 -0.011 0.000 1.046 129 V CA -0.131 62.212 62.300 0.072 0.000 0.945 129 V CB 1.181 33.024 31.823 0.034 0.000 0.992 129 V HN 0.771 nan 8.190 nan 0.000 0.471 130 V N 3.915 123.851 119.914 0.037 0.000 2.908 130 V HA 0.251 4.376 4.120 0.009 0.000 0.240 130 V C 1.517 177.647 176.094 0.061 0.000 1.117 130 V CA 0.906 63.211 62.300 0.008 0.000 1.133 130 V CB -0.161 31.672 31.823 0.018 0.000 0.857 130 V HN 0.896 nan 8.190 nan 0.000 0.478 131 G N 1.417 110.293 108.800 0.128 0.000 2.441 131 G HA2 0.147 4.113 3.960 0.009 0.000 0.243 131 G HA3 0.147 4.113 3.960 0.009 0.000 0.243 131 G C -0.274 174.676 174.900 0.085 0.000 1.281 131 G CA -0.119 45.070 45.100 0.149 0.000 0.854 131 G HN 0.269 nan 8.290 nan 0.000 0.560 132 N N 1.499 120.250 118.700 0.085 0.000 2.524 132 N HA 0.320 5.065 4.740 0.009 0.000 0.283 132 N C -2.329 173.188 175.510 0.011 0.000 1.142 132 N CA -1.254 51.823 53.050 0.045 0.000 0.984 132 N CB 1.673 40.189 38.487 0.048 0.000 1.155 132 N HN 0.261 nan 8.380 nan 0.000 0.467 133 P HA 0.129 nan 4.420 nan 0.000 0.280 133 P C 0.004 177.265 177.300 -0.066 0.000 1.300 133 P CA -0.161 62.916 63.100 -0.037 0.000 0.785 133 P CB 0.705 32.377 31.700 -0.047 0.000 0.874 134 A N 5.387 128.206 122.820 -0.001 0.000 1.865 134 A HA -0.269 4.057 4.320 0.009 0.000 0.217 134 A C 1.903 179.447 177.584 -0.067 0.000 1.191 134 A CA 2.083 54.098 52.037 -0.037 0.000 0.623 134 A CB -1.399 17.614 19.000 0.022 0.000 0.826 134 A HN 0.432 nan 8.150 nan 0.000 0.444 135 N N -0.395 118.291 118.700 -0.023 0.000 2.149 135 N HA -0.097 4.649 4.740 0.009 0.000 0.188 135 N C 1.575 177.078 175.510 -0.011 0.000 1.019 135 N CA 2.027 55.070 53.050 -0.011 0.000 0.857 135 N CB -0.642 37.840 38.487 -0.007 0.000 0.997 135 N HN 0.502 nan 8.380 nan 0.000 0.426 136 T N 0.368 114.890 114.554 -0.053 0.000 3.014 136 T HA 0.058 4.414 4.350 0.009 0.000 0.263 136 T C 1.340 175.994 174.700 -0.076 0.000 1.078 136 T CA 0.540 62.615 62.100 -0.041 0.000 1.135 136 T CB -0.117 68.713 68.868 -0.064 0.000 0.895 136 T HN 0.221 nan 8.240 nan 0.000 0.480 137 N N 1.836 120.378 118.700 -0.262 0.000 2.142 137 N HA 0.059 4.804 4.740 0.009 0.000 0.186 137 N C 2.133 177.424 175.510 -0.364 0.000 1.023 137 N CA 1.175 53.858 53.050 -0.612 0.000 0.852 137 N CB -0.607 37.031 38.487 -1.416 0.000 0.998 137 N HN 0.393 nan 8.380 nan 0.000 0.424 138 A N 0.426 123.147 122.820 -0.164 0.000 1.883 138 A HA -0.219 4.106 4.320 0.009 0.000 0.217 138 A C 2.186 179.795 177.584 0.043 0.000 1.186 138 A CA 1.346 53.404 52.037 0.034 0.000 0.624 138 A CB -1.096 17.957 19.000 0.088 0.000 0.822 138 A HN 0.428 nan 8.150 nan 0.000 0.444 139 Y N 0.424 120.680 120.300 -0.072 0.000 2.114 139 Y HA -0.197 4.358 4.550 0.009 0.000 0.284 139 Y C 2.062 177.894 175.900 -0.113 0.000 1.143 139 Y CA 1.886 59.939 58.100 -0.079 0.000 1.135 139 Y CB -0.281 38.147 38.460 -0.053 0.000 0.980 139 Y HN 0.270 nan 8.280 nan 0.000 0.499 140 I N 0.175 120.742 120.570 -0.005 0.000 2.163 140 I HA -0.369 3.807 4.170 0.009 0.000 0.243 140 I C 2.709 178.749 176.117 -0.128 0.000 1.085 140 I CA 1.286 62.549 61.300 -0.063 0.000 1.347 140 I CB -0.879 37.155 38.000 0.057 0.000 1.044 140 I HN 0.372 nan 8.210 nan 0.000 0.408 141 A N 1.639 124.434 122.820 -0.041 0.000 1.892 141 A HA -0.284 4.042 4.320 0.009 0.000 0.218 141 A C 2.395 179.695 177.584 -0.474 0.000 1.188 141 A CA 2.454 54.470 52.037 -0.035 0.000 0.631 141 A CB -0.781 18.356 19.000 0.229 0.000 0.822 141 A HN 0.604 nan 8.150 nan 0.000 0.447 142 M N -2.384 116.731 119.600 -0.808 0.000 2.254 142 M HA 0.072 4.557 4.480 0.009 0.000 0.265 142 M C 1.713 177.573 176.300 -0.732 0.000 1.066 142 M CA 2.139 56.596 55.300 -1.405 0.000 1.123 142 M CB -0.293 31.572 32.600 -1.225 0.000 1.388 142 M HN 0.007 nan 8.290 nan 0.000 0.425 143 K N 1.208 121.264 120.400 -0.575 0.000 2.209 143 K HA 0.061 4.386 4.320 0.009 0.000 0.204 143 K C 1.631 178.074 176.600 -0.262 0.000 1.048 143 K CA 1.336 57.373 56.287 -0.417 0.000 0.940 143 K CB -0.270 31.950 32.500 -0.467 0.000 0.729 143 K HN 0.435 nan 8.250 nan 0.000 0.451 144 S N -0.409 115.147 115.700 -0.241 0.000 2.593 144 S HA 0.179 4.655 4.470 0.009 0.000 0.217 144 S C 0.572 175.105 174.600 -0.111 0.000 0.966 144 S CA 0.297 58.418 58.200 -0.132 0.000 0.914 144 S CB 0.613 63.769 63.200 -0.074 0.000 0.776 144 S HN 0.259 nan 8.310 nan 0.000 0.523 145 A N 2.478 125.193 122.820 -0.175 0.000 3.215 145 A HA 0.486 4.811 4.320 0.009 0.000 0.320 145 A C -1.777 175.786 177.584 -0.035 0.000 1.084 145 A CA -1.314 50.689 52.037 -0.057 0.000 0.969 145 A CB 0.195 19.254 19.000 0.098 0.000 1.064 145 A HN 0.093 nan 8.150 nan 0.000 0.513 146 P HA -0.120 nan 4.420 nan 0.000 0.226 146 P C -0.018 177.285 177.300 0.005 0.000 1.146 146 P CA 1.311 64.393 63.100 -0.031 0.000 0.773 146 P CB 0.343 32.026 31.700 -0.029 0.000 0.772 147 D N -1.515 118.900 120.400 0.026 0.000 2.407 147 D HA 0.165 4.810 4.640 0.009 0.000 0.208 147 D C 0.683 177.015 176.300 0.054 0.000 1.083 147 D CA 0.192 54.211 54.000 0.032 0.000 0.844 147 D CB 0.252 41.066 40.800 0.023 0.000 0.967 147 D HN 0.187 nan 8.370 nan 0.000 0.506 148 L N 1.870 123.153 121.223 0.100 0.000 2.334 148 L HA 0.413 4.759 4.340 0.009 0.000 0.275 148 L C -2.146 174.831 176.870 0.179 0.000 1.036 148 L CA -2.021 52.901 54.840 0.137 0.000 0.807 148 L CB 1.287 43.467 42.059 0.201 0.000 1.231 148 L HN -0.260 nan 8.230 nan 0.000 0.438 149 P HA 0.064 nan 4.420 nan 0.000 0.267 149 P C -0.101 177.349 177.300 0.249 0.000 1.209 149 P CA -0.138 63.042 63.100 0.134 0.000 0.763 149 P CB 0.692 32.438 31.700 0.076 0.000 0.816 150 K N 2.588 123.118 120.400 0.217 0.000 2.293 150 K HA -0.197 4.128 4.320 0.009 0.000 0.204 150 K C 1.778 178.570 176.600 0.321 0.000 1.045 150 K CA 1.515 57.958 56.287 0.260 0.000 0.933 150 K CB -0.031 32.544 32.500 0.124 0.000 0.736 150 K HN 0.543 nan 8.250 nan 0.000 0.463 151 K N -0.154 120.389 120.400 0.240 0.000 2.432 151 K HA -0.022 4.304 4.320 0.009 0.000 0.196 151 K C 0.642 177.457 176.600 0.358 0.000 1.038 151 K CA 0.947 57.386 56.287 0.252 0.000 0.986 151 K CB 0.184 32.736 32.500 0.087 0.000 0.782 151 K HN -0.014 nan 8.250 nan 0.000 0.485 152 N N 0.407 119.283 118.700 0.293 0.000 2.322 152 N HA 0.108 4.854 4.740 0.009 0.000 0.194 152 N C -1.061 174.459 175.510 0.017 0.000 1.126 152 N CA 0.137 53.336 53.050 0.248 0.000 0.845 152 N CB 0.094 38.563 38.487 -0.030 0.000 0.976 152 N HN 0.083 nan 8.380 nan 0.000 0.475 153 F N 0.631 120.730 119.950 0.250 0.000 2.404 153 F HA 0.371 4.904 4.527 0.009 0.000 0.354 153 F C 0.947 176.827 175.800 0.132 0.000 1.122 153 F CA -0.707 57.399 58.000 0.176 0.000 1.080 153 F CB 1.473 40.529 39.000 0.094 0.000 1.131 153 F HN -0.219 nan 8.300 nan 0.000 0.471 154 T N 0.404 115.084 114.554 0.210 0.000 2.883 154 T HA 0.913 5.269 4.350 0.009 0.000 0.301 154 T C -0.943 173.764 174.700 0.012 0.000 1.158 154 T CA -0.921 61.213 62.100 0.056 0.000 1.007 154 T CB 1.818 70.621 68.868 -0.109 0.000 1.186 154 T HN 0.743 nan 8.240 nan 0.000 0.499 155 A N 2.237 125.040 122.820 -0.029 0.000 2.354 155 A HA 0.813 5.138 4.320 0.009 0.000 0.321 155 A C -0.304 177.204 177.584 -0.126 0.000 1.125 155 A CA -1.135 50.862 52.037 -0.067 0.000 0.799 155 A CB 1.596 20.576 19.000 -0.032 0.000 1.293 155 A HN 1.085 nan 8.150 nan 0.000 0.452 156 M N 2.435 121.923 119.600 -0.186 0.000 2.108 156 M HA 0.334 4.820 4.480 0.009 0.000 0.354 156 M C -0.981 175.166 176.300 -0.254 0.000 1.229 156 M CA -0.356 54.815 55.300 -0.214 0.000 1.081 156 M CB 0.323 32.769 32.600 -0.257 0.000 1.606 156 M HN 0.601 nan 8.290 nan 0.000 0.467 157 L N 3.900 125.043 121.223 -0.134 0.000 2.858 157 L HA 0.174 4.520 4.340 0.009 0.000 0.251 157 L C 1.645 178.470 176.870 -0.076 0.000 1.149 157 L CA 0.325 55.085 54.840 -0.134 0.000 0.955 157 L CB -0.304 41.700 42.059 -0.091 0.000 1.289 157 L HN 0.768 nan 8.230 nan 0.000 0.542 158 R N 0.812 121.277 120.500 -0.058 0.000 2.189 158 R HA -0.118 4.227 4.340 0.009 0.000 0.218 158 R C 1.902 178.217 176.300 0.024 0.000 1.074 158 R CA 1.062 57.146 56.100 -0.027 0.000 0.991 158 R CB -0.386 29.902 30.300 -0.021 0.000 0.883 158 R HN 0.234 nan 8.270 nan 0.000 0.457 159 L N 0.143 121.353 121.223 -0.023 0.000 2.179 159 L HA -0.016 4.329 4.340 0.009 0.000 0.208 159 L C 1.072 177.974 176.870 0.053 0.000 1.096 159 L CA 1.825 56.674 54.840 0.015 0.000 0.779 159 L CB -0.299 41.756 42.059 -0.006 0.000 0.922 159 L HN 0.153 nan 8.230 nan 0.000 0.443 160 D N -1.482 118.951 120.400 0.055 0.000 2.117 160 D HA -0.258 4.388 4.640 0.009 0.000 0.198 160 D C 1.834 178.173 176.300 0.064 0.000 0.982 160 D CA 1.774 55.812 54.000 0.064 0.000 0.828 160 D CB -0.139 40.708 40.800 0.078 0.000 0.967 160 D HN 0.608 nan 8.370 nan 0.000 0.464 161 H N 1.191 120.247 119.070 -0.024 0.000 2.299 161 H HA -0.056 4.504 4.556 0.008 0.000 0.302 161 H C 1.816 177.150 175.328 0.010 0.000 1.078 161 H CA 1.706 57.745 56.048 -0.015 0.000 1.323 161 H CB 0.186 29.926 29.762 -0.036 0.000 1.381 161 H HN -0.097 nan 8.280 nan 0.000 0.498 162 N N 0.404 119.230 118.700 0.210 0.000 2.223 162 N HA -0.112 4.634 4.740 0.009 0.000 0.185 162 N C 1.856 177.403 175.510 0.061 0.000 1.016 162 N CA 1.099 54.229 53.050 0.132 0.000 0.863 162 N CB -0.200 38.355 38.487 0.114 0.000 0.983 162 N HN 0.436 nan 8.380 nan 0.000 0.429 163 R N 0.246 120.773 120.500 0.045 0.000 2.148 163 R HA 0.127 4.473 4.340 0.009 0.000 0.223 163 R C 2.002 178.313 176.300 0.018 0.000 1.088 163 R CA 0.982 57.097 56.100 0.025 0.000 0.985 163 R CB -0.114 30.191 30.300 0.008 0.000 0.880 163 R HN 0.160 nan 8.270 nan 0.000 0.451 164 A N 0.878 123.698 122.820 -0.000 0.000 2.014 164 A HA -0.044 4.281 4.320 0.009 0.000 0.218 164 A C 2.045 179.690 177.584 0.101 0.000 1.163 164 A CA 0.814 52.886 52.037 0.059 0.000 0.652 164 A CB -0.269 18.739 19.000 0.015 0.000 0.808 164 A HN 0.157 nan 8.150 nan 0.000 0.449 165 L N 0.162 121.389 121.223 0.006 0.000 2.056 165 L HA -0.162 4.183 4.340 0.009 0.000 0.207 165 L C 3.073 179.961 176.870 0.030 0.000 1.078 165 L CA 1.615 56.451 54.840 -0.007 0.000 0.749 165 L CB -0.404 41.647 42.059 -0.014 0.000 0.901 165 L HN 0.617 nan 8.230 nan 0.000 0.433 166 S N -1.223 114.505 115.700 0.048 0.000 2.383 166 S HA -0.196 4.280 4.470 0.009 0.000 0.227 166 S C 1.993 176.644 174.600 0.084 0.000 1.026 166 S CA 0.574 58.805 58.200 0.052 0.000 0.981 166 S CB -0.221 63.006 63.200 0.045 0.000 0.818 166 S HN 0.301 nan 8.310 nan 0.000 0.472 167 Q N 1.638 121.525 119.800 0.144 0.000 2.045 167 Q HA 0.010 4.356 4.340 0.009 0.000 0.206 167 Q C 2.341 178.477 176.000 0.227 0.000 0.991 167 Q CA 1.779 57.735 55.803 0.255 0.000 0.851 167 Q CB -1.055 27.944 28.738 0.435 0.000 0.911 167 Q HN 0.635 nan 8.270 nan 0.000 0.418 168 L N -0.224 121.080 121.223 0.135 0.000 2.042 168 L HA -0.214 4.132 4.340 0.009 0.000 0.210 168 L C 2.355 179.162 176.870 -0.106 0.000 1.076 168 L CA 1.320 56.101 54.840 -0.097 0.000 0.749 168 L CB -0.653 41.301 42.059 -0.175 0.000 0.893 168 L HN 0.149 nan 8.230 nan 0.000 0.432 169 A N -0.225 122.571 122.820 -0.042 0.000 1.898 169 A HA -0.083 4.242 4.320 0.009 0.000 0.216 169 A C 2.539 180.094 177.584 -0.048 0.000 1.181 169 A CA 1.499 53.507 52.037 -0.048 0.000 0.620 169 A CB -0.643 18.346 19.000 -0.020 0.000 0.819 169 A HN 0.386 nan 8.150 nan 0.000 0.442 170 A N 0.108 122.920 122.820 -0.013 0.000 1.858 170 A HA -0.186 4.140 4.320 0.009 0.000 0.216 170 A C 2.100 179.642 177.584 -0.070 0.000 1.190 170 A CA 2.354 54.384 52.037 -0.012 0.000 0.617 170 A CB -0.527 18.497 19.000 0.041 0.000 0.827 170 A HN 0.471 nan 8.150 nan 0.000 0.443 171 K N 0.527 120.859 120.400 -0.115 0.000 2.032 171 K HA -0.141 4.185 4.320 0.009 0.000 0.209 171 K C 2.141 178.542 176.600 -0.331 0.000 1.048 171 K CA 2.098 58.190 56.287 -0.325 0.000 0.927 171 K CB -0.333 31.703 32.500 -0.774 0.000 0.712 171 K HN 0.572 nan 8.250 nan 0.000 0.441 172 S N -1.061 114.467 115.700 -0.288 0.000 2.607 172 S HA 0.094 4.570 4.470 0.009 0.000 0.224 172 S C 1.384 175.895 174.600 -0.148 0.000 0.969 172 S CA 0.507 58.571 58.200 -0.227 0.000 0.927 172 S CB -0.281 62.803 63.200 -0.194 0.000 0.772 172 S HN 0.564 nan 8.310 nan 0.000 0.533 173 G N 1.410 110.137 108.800 -0.122 0.000 2.212 173 G HA2 -0.273 3.692 3.960 0.009 0.000 0.267 173 G HA3 -0.273 3.692 3.960 0.009 0.000 0.267 173 G C 0.081 174.941 174.900 -0.066 0.000 1.002 173 G CA 0.663 45.714 45.100 -0.082 0.000 0.729 173 G HN 0.544 nan 8.290 nan 0.000 0.517 174 K N 0.179 120.536 120.400 -0.071 0.000 2.090 174 K HA 0.477 4.803 4.320 0.009 0.000 0.249 174 K C -2.472 174.103 176.600 -0.040 0.000 0.995 174 K CA -1.856 54.399 56.287 -0.054 0.000 0.914 174 K CB 1.004 33.469 32.500 -0.060 0.000 1.057 174 K HN 0.017 nan 8.250 nan 0.000 0.462 175 P HA 0.067 nan 4.420 nan 0.000 0.281 175 P C 1.006 178.296 177.300 -0.017 0.000 1.252 175 P CA -0.268 62.821 63.100 -0.019 0.000 0.778 175 P CB 0.870 32.562 31.700 -0.014 0.000 0.895 176 V N 3.644 123.553 119.914 -0.009 0.000 2.324 176 V HA -0.311 3.814 4.120 0.009 0.000 0.250 176 V C 2.133 178.228 176.094 0.001 0.000 1.060 176 V CA 2.863 65.160 62.300 -0.004 0.000 1.042 176 V CB -1.186 30.642 31.823 0.008 0.000 0.650 176 V HN 0.685 nan 8.190 nan 0.000 0.450 177 A N -0.541 122.282 122.820 0.004 0.000 2.172 177 A HA -0.109 4.216 4.320 0.009 0.000 0.216 177 A C 2.368 179.953 177.584 0.000 0.000 1.154 177 A CA 1.759 53.801 52.037 0.008 0.000 0.701 177 A CB -0.543 18.463 19.000 0.009 0.000 0.789 177 A HN 0.829 nan 8.150 nan 0.000 0.465 178 S N -0.754 114.941 115.700 -0.010 0.000 2.503 178 S HA 0.233 4.709 4.470 0.009 0.000 0.217 178 S C 0.609 175.194 174.600 -0.026 0.000 0.999 178 S CA -0.354 57.835 58.200 -0.017 0.000 0.914 178 S CB -0.460 62.727 63.200 -0.021 0.000 0.782 178 S HN 0.388 nan 8.310 nan 0.000 0.520 179 I N 2.288 122.842 120.570 -0.026 0.000 2.588 179 I HA 0.256 4.432 4.170 0.009 0.000 0.283 179 I C 0.352 176.442 176.117 -0.044 0.000 1.119 179 I CA 0.260 61.537 61.300 -0.038 0.000 1.419 179 I CB 0.558 38.534 38.000 -0.040 0.000 1.394 179 I HN 0.347 nan 8.210 nan 0.000 0.562 180 E N 4.646 124.799 120.200 -0.078 0.000 2.416 180 E HA 0.380 4.735 4.350 0.009 0.000 0.273 180 E C -0.987 175.475 176.600 -0.229 0.000 0.935 180 E CA -1.079 55.241 56.400 -0.133 0.000 0.784 180 E CB 1.824 31.428 29.700 -0.160 0.000 1.301 180 E HN 0.322 nan 8.360 nan 0.000 0.454 181 K N 0.729 120.879 120.400 -0.416 0.000 3.244 181 K HA -0.215 4.110 4.320 0.009 0.000 0.270 181 K C -0.952 175.513 176.600 -0.225 0.000 1.016 181 K CA 0.078 55.841 56.287 -0.874 0.000 0.754 181 K CB -1.287 30.429 32.500 -1.307 0.000 1.326 181 K HN 0.330 nan 8.250 nan 0.000 0.465 182 L N 0.011 121.284 121.223 0.082 0.000 2.325 182 L HA 0.735 5.081 4.340 0.009 0.000 0.278 182 L C -0.512 176.525 176.870 0.280 0.000 1.023 182 L CA -0.059 54.869 54.840 0.147 0.000 0.811 182 L CB 1.764 43.779 42.059 -0.072 0.000 1.249 182 L HN 0.203 nan 8.230 nan 0.000 0.431 183 A N 4.243 127.170 122.820 0.178 0.000 2.386 183 A HA 0.806 5.132 4.320 0.009 0.000 0.311 183 A C -1.547 175.886 177.584 -0.252 0.000 1.068 183 A CA -0.559 51.422 52.037 -0.094 0.000 0.743 183 A CB 1.819 20.654 19.000 -0.276 0.000 1.258 183 A HN 0.538 nan 8.150 nan 0.000 0.429 184 V N 1.889 121.610 119.914 -0.323 0.000 2.409 184 V HA 0.364 4.490 4.120 0.009 0.000 0.290 184 V C -1.139 174.790 176.094 -0.274 0.000 1.017 184 V CA -0.397 61.769 62.300 -0.222 0.000 0.841 184 V CB 0.676 32.465 31.823 -0.057 0.000 1.003 184 V HN 0.887 nan 8.190 nan 0.000 0.426 185 W N 3.221 124.502 121.300 -0.032 0.000 2.381 185 W HA 0.762 5.429 4.660 0.011 0.000 0.329 185 W C 0.998 177.348 176.519 -0.282 0.000 1.157 185 W CA 0.982 58.297 57.345 -0.050 0.000 1.240 185 W CB 1.109 30.676 29.460 0.179 0.000 1.199 185 W HN 1.039 nan 8.180 nan 0.000 0.579 186 G N 1.484 109.906 108.800 -0.629 0.000 2.513 186 G HA2 -0.264 3.702 3.960 0.009 0.000 0.227 186 G HA3 -0.264 3.702 3.960 0.009 0.000 0.227 186 G C -0.728 173.867 174.900 -0.508 0.000 1.176 186 G CA -0.532 43.932 45.100 -1.059 0.000 0.967 186 G HN 0.590 nan 8.290 nan 0.000 0.587 187 N N 0.413 118.955 118.700 -0.263 0.000 2.498 187 N HA 0.460 5.206 4.740 0.009 0.000 0.287 187 N C -0.010 175.485 175.510 -0.024 0.000 1.097 187 N CA -0.359 52.622 53.050 -0.115 0.000 0.973 187 N CB 0.921 39.359 38.487 -0.082 0.000 1.153 187 N HN 0.734 nan 8.380 nan 0.000 0.472 188 H N 1.411 120.427 119.070 -0.090 0.000 3.460 188 H HA 0.273 4.834 4.556 0.008 0.000 0.238 188 H C -0.529 174.767 175.328 -0.054 0.000 1.752 188 H CA 0.160 56.168 56.048 -0.065 0.000 1.503 188 H CB -0.779 28.950 29.762 -0.055 0.000 1.830 188 H HN 0.485 nan 8.280 nan 0.000 0.614 189 S N 2.147 117.742 115.700 -0.175 0.000 2.703 189 S HA 0.324 4.800 4.470 0.009 0.000 0.273 189 S C -2.430 172.091 174.600 -0.132 0.000 1.178 189 S CA -1.050 57.023 58.200 -0.212 0.000 0.838 189 S CB 1.348 64.465 63.200 -0.137 0.000 1.178 189 S HN 0.132 nan 8.310 nan 0.000 0.494 190 P HA 0.027 nan 4.420 nan 0.000 0.222 190 P C 1.397 178.664 177.300 -0.053 0.000 1.147 190 P CA 1.792 64.845 63.100 -0.079 0.000 0.790 190 P CB -0.589 31.069 31.700 -0.070 0.000 0.780 191 T N -4.572 109.952 114.554 -0.051 0.000 3.160 191 T HA 0.051 4.406 4.350 0.009 0.000 0.257 191 T C 0.980 175.673 174.700 -0.013 0.000 1.147 191 T CA -0.185 61.894 62.100 -0.035 0.000 1.064 191 T CB -0.784 68.060 68.868 -0.039 0.000 0.949 191 T HN -0.035 nan 8.240 nan 0.000 0.526 192 M N 1.603 121.198 119.600 -0.010 0.000 2.240 192 M HA 0.199 4.684 4.480 0.009 0.000 0.317 192 M C -0.946 175.438 176.300 0.139 0.000 1.087 192 M CA 0.040 55.359 55.300 0.031 0.000 1.176 192 M CB -0.004 32.601 32.600 0.009 0.000 1.439 192 M HN 0.301 nan 8.290 nan 0.000 0.452 193 Y N 5.614 125.945 120.300 0.051 0.000 2.555 193 Y HA 0.626 5.182 4.550 0.010 0.000 0.326 193 Y C -2.656 173.378 175.900 0.224 0.000 0.984 193 Y CA -3.089 55.092 58.100 0.134 0.000 1.298 193 Y CB 0.855 39.418 38.460 0.172 0.000 1.094 193 Y HN 0.454 nan 8.280 nan 0.000 0.500 194 P HA 0.207 nan 4.420 nan 0.000 0.297 194 P C -1.148 176.123 177.300 -0.047 0.000 1.331 194 P CA -0.113 62.945 63.100 -0.069 0.000 0.803 194 P CB 1.677 33.319 31.700 -0.097 0.000 0.929 195 D N 3.323 123.655 120.400 -0.113 0.000 2.471 195 D HA 0.224 4.869 4.640 0.009 0.000 0.245 195 D C -0.300 176.125 176.300 0.208 0.000 1.116 195 D CA -0.802 53.124 54.000 -0.124 0.000 0.853 195 D CB 0.375 41.066 40.800 -0.183 0.000 1.123 195 D HN 0.296 nan 8.370 nan 0.000 0.540 196 F N 1.858 121.848 119.950 0.066 0.000 2.684 196 F HA 0.436 4.971 4.527 0.014 0.000 0.298 196 F C 1.281 177.049 175.800 -0.054 0.000 1.120 196 F CA -0.779 57.233 58.000 0.021 0.000 1.332 196 F CB 0.217 39.202 39.000 -0.024 0.000 0.986 196 F HN 0.106 nan 8.300 nan 0.000 0.524 197 R N -0.067 120.176 120.500 -0.429 0.000 2.193 197 R HA -0.046 4.300 4.340 0.009 0.000 0.229 197 R C 0.609 176.592 176.300 -0.529 0.000 1.110 197 R CA 1.685 57.420 56.100 -0.608 0.000 0.988 197 R CB -0.349 29.498 30.300 -0.755 0.000 0.871 197 R HN 0.434 nan 8.270 nan 0.000 0.458 198 F N -0.125 119.865 119.950 0.067 0.000 2.704 198 F HA 0.336 4.868 4.527 0.008 0.000 0.304 198 F C 1.041 176.797 175.800 -0.073 0.000 1.094 198 F CA -0.672 57.350 58.000 0.037 0.000 1.275 198 F CB 0.250 39.337 39.000 0.145 0.000 1.073 198 F HN -0.115 nan 8.300 nan 0.000 0.586 199 A N 1.127 124.003 122.820 0.094 0.000 2.425 199 A HA 0.481 4.806 4.320 0.009 0.000 0.249 199 A C 0.432 178.013 177.584 -0.005 0.000 1.084 199 A CA 0.136 52.186 52.037 0.022 0.000 0.781 199 A CB -0.213 18.842 19.000 0.093 0.000 1.019 199 A HN 0.242 nan 8.150 nan 0.000 0.490 200 T N -0.847 113.670 114.554 -0.061 0.000 2.863 200 T HA 0.731 5.087 4.350 0.009 0.000 0.285 200 T C -0.523 174.146 174.700 -0.051 0.000 1.009 200 T CA -0.046 62.024 62.100 -0.050 0.000 0.989 200 T CB 1.756 70.587 68.868 -0.061 0.000 1.004 200 T HN 1.564 nan 8.240 nan 0.000 0.455 201 A N 2.639 125.435 122.820 -0.041 0.000 2.311 201 A HA 0.680 5.006 4.320 0.009 0.000 0.306 201 A C 0.765 178.326 177.584 -0.037 0.000 1.189 201 A CA -0.633 51.378 52.037 -0.043 0.000 0.791 201 A CB -0.079 18.891 19.000 -0.049 0.000 1.172 201 A HN 1.042 nan 8.150 nan 0.000 0.481 202 E N 1.426 121.605 120.200 -0.034 0.000 3.991 202 E HA -0.360 3.995 4.350 0.009 0.000 0.331 202 E C 1.048 177.632 176.600 -0.026 0.000 0.628 202 E CA 1.627 58.011 56.400 -0.028 0.000 1.192 202 E CB -1.551 28.134 29.700 -0.025 0.000 1.683 202 E HN 2.077 nan 8.360 nan 0.000 0.416 203 G N 0.590 109.372 108.800 -0.030 0.000 3.006 203 G HA2 -0.178 3.788 3.960 0.009 0.000 0.195 203 G HA3 -0.178 3.788 3.960 0.009 0.000 0.195 203 G C -0.033 174.854 174.900 -0.023 0.000 1.034 203 G CA -0.013 45.072 45.100 -0.026 0.000 0.807 203 G HN 0.187 nan 8.290 nan 0.000 0.469 204 E N 1.454 121.640 120.200 -0.024 0.000 2.418 204 E HA 0.410 4.766 4.350 0.009 0.000 0.261 204 E C 0.629 177.217 176.600 -0.019 0.000 1.070 204 E CA 0.553 56.941 56.400 -0.021 0.000 0.931 204 E CB 0.925 30.609 29.700 -0.026 0.000 0.954 204 E HN 0.369 nan 8.360 nan 0.000 0.439 205 S N 2.768 118.461 115.700 -0.013 0.000 2.528 205 S HA 0.030 4.505 4.470 0.009 0.000 0.277 205 S C 1.058 175.660 174.600 0.004 0.000 1.297 205 S CA -0.781 57.417 58.200 -0.004 0.000 1.052 205 S CB 0.497 63.695 63.200 -0.003 0.000 0.917 205 S HN 0.430 nan 8.310 nan 0.000 0.492 206 L N 4.113 125.354 121.223 0.030 0.000 2.046 206 L HA -0.008 4.337 4.340 0.009 0.000 0.208 206 L C 2.284 179.237 176.870 0.138 0.000 1.077 206 L CA 1.488 56.373 54.840 0.076 0.000 0.747 206 L CB -1.626 40.526 42.059 0.154 0.000 0.896 206 L HN 0.861 nan 8.230 nan 0.000 0.432 207 L N 0.121 121.403 121.223 0.098 0.000 2.093 207 L HA -0.168 4.178 4.340 0.009 0.000 0.208 207 L C 2.745 179.619 176.870 0.007 0.000 1.085 207 L CA 2.365 57.215 54.840 0.017 0.000 0.755 207 L CB -0.946 41.004 42.059 -0.183 0.000 0.904 207 L HN 0.237 nan 8.230 nan 0.000 0.435 208 K N -0.376 120.019 120.400 -0.009 0.000 1.977 208 K HA -0.210 4.115 4.320 0.009 0.000 0.218 208 K C 2.022 178.609 176.600 -0.021 0.000 1.051 208 K CA 2.232 58.509 56.287 -0.016 0.000 0.953 208 K CB -1.615 30.875 32.500 -0.017 0.000 0.727 208 K HN 0.366 nan 8.250 nan 0.000 0.445 209 L N 0.336 121.543 121.223 -0.027 0.000 1.997 209 L HA -0.172 4.173 4.340 0.009 0.000 0.216 209 L C 2.710 179.529 176.870 -0.086 0.000 1.074 209 L CA 2.141 56.946 54.840 -0.058 0.000 0.763 209 L CB -0.253 41.763 42.059 -0.072 0.000 0.890 209 L HN 0.480 nan 8.230 nan 0.000 0.434 210 I N -1.433 119.089 120.570 -0.079 0.000 2.333 210 I HA -0.174 4.001 4.170 0.009 0.000 0.246 210 I C 0.775 176.844 176.117 -0.080 0.000 1.106 210 I CA 0.420 61.627 61.300 -0.154 0.000 1.411 210 I CB -0.217 37.661 38.000 -0.202 0.000 1.082 210 I HN 0.435 nan 8.210 nan 0.000 0.420 211 N N 2.582 121.280 118.700 -0.004 0.000 2.696 211 N HA -0.259 4.487 4.740 0.009 0.000 0.271 211 N C -0.832 174.686 175.510 0.013 0.000 0.997 211 N CA 0.752 53.803 53.050 0.001 0.000 0.801 211 N CB -0.889 37.585 38.487 -0.022 0.000 0.913 211 N HN 0.395 nan 8.380 nan 0.000 0.557 212 D N 0.081 120.527 120.400 0.077 0.000 2.354 212 D HA 0.187 4.833 4.640 0.009 0.000 0.230 212 D C -0.179 176.246 176.300 0.209 0.000 1.361 212 D CA -0.515 53.554 54.000 0.116 0.000 0.992 212 D CB 0.601 41.461 40.800 0.100 0.000 1.409 212 D HN 0.132 nan 8.370 nan 0.000 0.573 213 D N 1.864 122.326 120.400 0.104 0.000 2.269 213 D HA -0.054 4.591 4.640 0.009 0.000 0.208 213 D C 2.072 178.407 176.300 0.058 0.000 0.963 213 D CA 0.668 54.697 54.000 0.049 0.000 0.864 213 D CB 0.770 41.535 40.800 -0.060 0.000 0.936 213 D HN 0.275 nan 8.370 nan 0.000 0.505 214 V N 0.060 120.030 119.914 0.093 0.000 2.307 214 V HA -0.190 3.935 4.120 0.009 0.000 0.245 214 V C 2.156 178.339 176.094 0.149 0.000 1.045 214 V CA 1.273 63.626 62.300 0.088 0.000 1.024 214 V CB -0.670 31.205 31.823 0.087 0.000 0.651 214 V HN 0.278 nan 8.190 nan 0.000 0.449 215 W N 1.829 123.150 121.300 0.035 0.000 2.378 215 W HA -0.205 4.458 4.660 0.004 0.000 0.313 215 W C 2.420 179.012 176.519 0.121 0.000 1.197 215 W CA 1.966 59.344 57.345 0.055 0.000 1.304 215 W CB -0.545 28.927 29.460 0.019 0.000 1.148 215 W HN 0.326 nan 8.180 nan 0.000 0.494 216 N N 0.426 119.316 118.700 0.316 0.000 2.049 216 N HA -0.309 4.436 4.740 0.009 0.000 0.198 216 N C 1.981 177.568 175.510 0.129 0.000 1.030 216 N CA 2.685 55.876 53.050 0.235 0.000 0.870 216 N CB -0.513 38.228 38.487 0.423 0.000 1.045 216 N HN 0.219 nan 8.380 nan 0.000 0.434 217 R N -0.872 119.665 120.500 0.063 0.000 2.093 217 R HA 0.009 4.354 4.340 0.009 0.000 0.224 217 R C 0.615 176.931 176.300 0.027 0.000 1.101 217 R CA 1.555 57.685 56.100 0.049 0.000 0.979 217 R CB 0.154 30.422 30.300 -0.053 0.000 0.877 217 R HN 0.319 nan 8.270 nan 0.000 0.441 218 D N -1.953 118.431 120.400 -0.028 0.000 2.380 218 D HA 0.046 4.691 4.640 0.009 0.000 0.212 218 D C 1.125 177.368 176.300 -0.095 0.000 1.021 218 D CA 0.895 54.872 54.000 -0.038 0.000 0.884 218 D CB 0.594 41.387 40.800 -0.011 0.000 1.001 218 D HN 0.136 nan 8.370 nan 0.000 0.506 219 T N 0.024 114.446 114.554 -0.220 0.000 3.087 219 T HA 0.042 4.398 4.350 0.009 0.000 0.237 219 T C 1.540 176.030 174.700 -0.350 0.000 0.990 219 T CA -0.188 61.739 62.100 -0.289 0.000 1.160 219 T CB -0.143 68.479 68.868 -0.410 0.000 0.923 219 T HN -0.046 nan 8.240 nan 0.000 0.442 220 F N 2.220 121.684 119.950 -0.810 0.000 2.075 220 F HA 0.060 4.591 4.527 0.005 0.000 0.297 220 F C 1.921 177.538 175.800 -0.305 0.000 1.113 220 F CA 1.015 58.559 58.000 -0.761 0.000 1.218 220 F CB -0.609 37.764 39.000 -1.047 0.000 0.984 220 F HN 0.043 nan 8.300 nan 0.000 0.472 221 I N 0.895 121.309 120.570 -0.260 0.000 2.286 221 I HA -0.151 4.024 4.170 0.009 0.000 0.245 221 I C -0.710 175.274 176.117 -0.220 0.000 1.104 221 I CA 1.068 62.211 61.300 -0.262 0.000 1.397 221 I CB -1.451 36.584 38.000 0.058 0.000 1.072 221 I HN 0.132 nan 8.210 nan 0.000 0.417 222 P HA 0.025 nan 4.420 nan 0.000 0.240 222 P C 1.376 178.597 177.300 -0.131 0.000 1.190 222 P CA 1.010 64.042 63.100 -0.113 0.000 0.781 222 P CB 0.031 31.691 31.700 -0.067 0.000 0.931 223 T N 0.143 114.595 114.554 -0.170 0.000 2.737 223 T HA -0.057 4.298 4.350 0.009 0.000 0.265 223 T C 1.950 176.561 174.700 -0.148 0.000 1.038 223 T CA 1.188 63.209 62.100 -0.132 0.000 1.144 223 T CB -0.805 67.997 68.868 -0.111 0.000 0.866 223 T HN -0.124 nan 8.240 nan 0.000 0.434 224 V N 1.414 121.174 119.914 -0.256 0.000 2.343 224 V HA -0.084 4.042 4.120 0.009 0.000 0.247 224 V C 2.853 178.856 176.094 -0.152 0.000 1.051 224 V CA 1.985 64.142 62.300 -0.237 0.000 1.036 224 V CB -1.281 30.287 31.823 -0.425 0.000 0.654 224 V HN 0.599 nan 8.190 nan 0.000 0.451 225 G N -0.241 108.465 108.800 -0.156 0.000 2.422 225 G HA2 -0.221 3.744 3.960 0.009 0.000 0.218 225 G HA3 -0.221 3.744 3.960 0.009 0.000 0.218 225 G C 1.521 176.371 174.900 -0.083 0.000 1.146 225 G CA 1.169 46.206 45.100 -0.104 0.000 0.769 225 G HN 0.597 nan 8.290 nan 0.000 0.547 226 K N 0.342 120.697 120.400 -0.076 0.000 2.397 226 K HA 0.433 4.759 4.320 0.009 0.000 0.202 226 K C 1.920 178.495 176.600 -0.042 0.000 1.022 226 K CA 0.581 56.834 56.287 -0.056 0.000 1.141 226 K CB -0.181 32.290 32.500 -0.048 0.000 0.857 226 K HN 0.264 nan 8.250 nan 0.000 0.514 227 R N 0.588 121.064 120.500 -0.041 0.000 2.091 227 R HA -0.063 4.283 4.340 0.009 0.000 0.238 227 R C 2.406 178.702 176.300 -0.007 0.000 1.136 227 R CA 2.411 58.498 56.100 -0.021 0.000 0.959 227 R CB -1.133 29.157 30.300 -0.016 0.000 0.856 227 R HN 0.422 nan 8.270 nan 0.000 0.437 228 G N -0.829 107.967 108.800 -0.006 0.000 2.448 228 G HA2 -0.212 3.753 3.960 0.009 0.000 0.219 228 G HA3 -0.212 3.753 3.960 0.009 0.000 0.219 228 G C 1.437 176.336 174.900 -0.002 0.000 1.127 228 G CA 0.765 45.867 45.100 0.004 0.000 0.766 228 G HN 0.499 nan 8.290 nan 0.000 0.552 229 A N 0.705 123.518 122.820 -0.012 0.000 1.975 229 A HA 0.532 4.858 4.320 0.009 0.000 0.215 229 A C 2.707 180.288 177.584 -0.005 0.000 1.170 229 A CA 1.573 53.603 52.037 -0.010 0.000 0.656 229 A CB -0.430 18.560 19.000 -0.017 0.000 0.821 229 A HN 0.593 nan 8.150 nan 0.000 0.449 230 A N 0.402 123.219 122.820 -0.005 0.000 1.930 230 A HA -0.034 4.292 4.320 0.009 0.000 0.217 230 A C 1.939 179.527 177.584 0.006 0.000 1.175 230 A CA 1.490 53.527 52.037 -0.000 0.000 0.627 230 A CB -0.464 18.535 19.000 -0.001 0.000 0.815 230 A HN 0.382 nan 8.150 nan 0.000 0.443 231 I N 0.031 120.607 120.570 0.009 0.000 2.163 231 I HA -0.250 3.926 4.170 0.009 0.000 0.243 231 I C 2.383 178.509 176.117 0.014 0.000 1.085 231 I CA 1.430 62.739 61.300 0.015 0.000 1.347 231 I CB -1.326 36.687 38.000 0.020 0.000 1.044 231 I HN 0.282 nan 8.210 nan 0.000 0.408 232 I N 0.738 121.315 120.570 0.011 0.000 2.286 232 I HA -0.261 3.914 4.170 0.009 0.000 0.248 232 I C 2.479 178.601 176.117 0.008 0.000 1.115 232 I CA 1.166 62.472 61.300 0.010 0.000 1.392 232 I CB -0.331 37.674 38.000 0.008 0.000 1.065 232 I HN 0.262 nan 8.210 nan 0.000 0.418 233 E N 0.883 121.086 120.200 0.006 0.000 2.038 233 E HA -0.265 4.090 4.350 0.009 0.000 0.195 233 E C 2.385 178.989 176.600 0.007 0.000 1.000 233 E CA 1.526 57.929 56.400 0.005 0.000 0.803 233 E CB -0.294 29.408 29.700 0.004 0.000 0.750 233 E HN 0.548 nan 8.360 nan 0.000 0.448 234 A N 0.996 123.821 122.820 0.009 0.000 1.873 234 A HA -0.134 4.192 4.320 0.009 0.000 0.215 234 A C 2.093 179.684 177.584 0.011 0.000 1.186 234 A CA 1.341 53.384 52.037 0.010 0.000 0.616 234 A CB -0.189 18.818 19.000 0.012 0.000 0.823 234 A HN 0.037 nan 8.150 nan 0.000 0.442 235 R N -2.682 117.825 120.500 0.012 0.000 2.254 235 R HA 0.206 4.551 4.340 0.009 0.000 0.193 235 R C 1.418 177.725 176.300 0.012 0.000 0.929 235 R CA 0.686 56.794 56.100 0.013 0.000 1.038 235 R CB 0.225 30.535 30.300 0.017 0.000 1.009 235 R HN 0.685 nan 8.270 nan 0.000 0.512 236 G N 1.107 109.913 108.800 0.010 0.000 2.189 236 G HA2 -0.281 3.685 3.960 0.009 0.000 0.267 236 G HA3 -0.281 3.685 3.960 0.009 0.000 0.267 236 G C 0.105 175.011 174.900 0.011 0.000 0.975 236 G CA 0.603 45.708 45.100 0.009 0.000 0.644 236 G HN 0.189 nan 8.290 nan 0.000 0.537 237 L N 0.108 121.340 121.223 0.014 0.000 2.303 237 L HA 0.716 5.061 4.340 0.009 0.000 0.256 237 L C 0.876 177.759 176.870 0.023 0.000 1.034 237 L CA -0.584 54.266 54.840 0.018 0.000 0.832 237 L CB 2.001 44.072 42.059 0.020 0.000 1.403 237 L HN 0.292 nan 8.230 nan 0.000 0.419 238 S N -1.133 114.584 115.700 0.028 0.000 2.669 238 S HA 0.224 4.699 4.470 0.009 0.000 0.270 238 S C 0.359 174.984 174.600 0.041 0.000 1.225 238 S CA -0.429 57.791 58.200 0.032 0.000 0.991 238 S CB 1.374 64.594 63.200 0.035 0.000 0.987 238 S HN 0.623 nan 8.310 nan 0.000 0.552 239 S N 0.201 115.927 115.700 0.043 0.000 3.811 239 S HA 0.404 4.879 4.470 0.009 0.000 0.205 239 S C 1.224 175.858 174.600 0.056 0.000 1.445 239 S CA -0.353 57.875 58.200 0.047 0.000 1.097 239 S CB -0.766 62.461 63.200 0.045 0.000 1.350 239 S HN 0.985 nan 8.310 nan 0.000 0.471 240 A N 2.498 125.355 122.820 0.061 0.000 1.892 240 A HA 0.043 4.368 4.320 0.009 0.000 0.218 240 A C 2.452 180.079 177.584 0.072 0.000 1.188 240 A CA 1.763 53.844 52.037 0.073 0.000 0.631 240 A CB -1.405 17.647 19.000 0.088 0.000 0.822 240 A HN 1.046 nan 8.150 nan 0.000 0.447 241 A N 0.028 122.888 122.820 0.067 0.000 1.873 241 A HA -0.050 4.275 4.320 0.009 0.000 0.215 241 A C 2.499 180.114 177.584 0.051 0.000 1.186 241 A CA 2.303 54.377 52.037 0.061 0.000 0.616 241 A CB -0.971 18.061 19.000 0.054 0.000 0.823 241 A HN 0.997 nan 8.150 nan 0.000 0.442 242 S N 0.136 115.865 115.700 0.048 0.000 2.428 242 S HA 0.128 4.603 4.470 0.009 0.000 0.230 242 S C 2.031 176.657 174.600 0.043 0.000 1.014 242 S CA 1.095 59.322 58.200 0.044 0.000 0.957 242 S CB -0.528 62.698 63.200 0.043 0.000 0.784 242 S HN 0.805 nan 8.310 nan 0.000 0.499 243 A N 2.448 125.296 122.820 0.046 0.000 1.877 243 A HA 0.277 4.603 4.320 0.009 0.000 0.216 243 A C 2.577 180.182 177.584 0.036 0.000 1.186 243 A CA 1.732 53.792 52.037 0.039 0.000 0.620 243 A CB -1.573 17.457 19.000 0.051 0.000 0.822 243 A HN 0.816 nan 8.150 nan 0.000 0.443 244 A N 0.326 123.174 122.820 0.047 0.000 1.917 244 A HA -0.285 4.040 4.320 0.009 0.000 0.219 244 A C 1.959 179.566 177.584 0.038 0.000 1.182 244 A CA 2.339 54.404 52.037 0.045 0.000 0.633 244 A CB -0.904 18.130 19.000 0.056 0.000 0.819 244 A HN 0.693 nan 8.150 nan 0.000 0.448 245 N N -0.264 118.460 118.700 0.040 0.000 2.166 245 N HA -0.038 4.708 4.740 0.009 0.000 0.186 245 N C 1.633 177.168 175.510 0.040 0.000 1.019 245 N CA 1.748 54.821 53.050 0.038 0.000 0.856 245 N CB -0.279 38.231 38.487 0.039 0.000 0.993 245 N HN 0.368 nan 8.380 nan 0.000 0.426 246 A N 0.157 122.999 122.820 0.037 0.000 1.930 246 A HA 0.261 4.586 4.320 0.009 0.000 0.215 246 A C 2.325 179.942 177.584 0.054 0.000 1.176 246 A CA 1.217 53.278 52.037 0.038 0.000 0.632 246 A CB -1.092 17.921 19.000 0.023 0.000 0.819 246 A HN 0.407 nan 8.150 nan 0.000 0.445 247 A N 0.405 123.243 122.820 0.030 0.000 1.884 247 A HA -0.231 4.094 4.320 0.009 0.000 0.219 247 A C 2.070 179.702 177.584 0.080 0.000 1.197 247 A CA 1.964 54.019 52.037 0.031 0.000 0.637 247 A CB -0.735 18.270 19.000 0.007 0.000 0.827 247 A HN 0.485 nan 8.150 nan 0.000 0.450 248 I N -0.166 120.440 120.570 0.060 0.000 2.226 248 I HA -0.241 3.934 4.170 0.009 0.000 0.245 248 I C 2.005 178.169 176.117 0.078 0.000 1.100 248 I CA 1.587 62.922 61.300 0.059 0.000 1.374 248 I CB -0.382 37.638 38.000 0.034 0.000 1.057 248 I HN 0.274 nan 8.210 nan 0.000 0.413 249 D N -0.283 120.159 120.400 0.070 0.000 2.087 249 D HA -0.258 4.387 4.640 0.009 0.000 0.192 249 D C 2.063 178.410 176.300 0.079 0.000 0.993 249 D CA 1.436 55.471 54.000 0.057 0.000 0.828 249 D CB -0.622 40.198 40.800 0.034 0.000 0.968 249 D HN 0.370 nan 8.370 nan 0.000 0.448 250 H N 1.050 120.117 119.070 -0.004 0.000 2.255 250 H HA -0.141 4.420 4.556 0.008 0.000 0.290 250 H C 2.149 177.553 175.328 0.126 0.000 1.087 250 H CA 1.848 57.897 56.048 0.000 0.000 1.213 250 H CB -0.410 29.338 29.762 -0.022 0.000 1.349 250 H HN -0.025 nan 8.280 nan 0.000 0.487 251 V N 1.516 121.683 119.914 0.420 0.000 2.358 251 V HA -0.184 3.942 4.120 0.009 0.000 0.246 251 V C 2.944 179.182 176.094 0.240 0.000 1.047 251 V CA 1.983 64.526 62.300 0.405 0.000 1.035 251 V CB -0.651 31.309 31.823 0.229 0.000 0.658 251 V HN 0.362 nan 8.190 nan 0.000 0.452 252 R N 0.090 120.676 120.500 0.144 0.000 2.081 252 R HA -0.196 4.150 4.340 0.009 0.000 0.235 252 R C 2.051 178.406 176.300 0.092 0.000 1.131 252 R CA 2.052 58.202 56.100 0.084 0.000 0.960 252 R CB -0.405 29.926 30.300 0.052 0.000 0.856 252 R HN 0.485 nan 8.270 nan 0.000 0.436 253 D N -0.216 120.239 120.400 0.091 0.000 2.097 253 D HA -0.218 4.427 4.640 0.009 0.000 0.195 253 D C 1.514 177.907 176.300 0.154 0.000 0.989 253 D CA 0.913 54.956 54.000 0.072 0.000 0.827 253 D CB -0.480 40.318 40.800 -0.004 0.000 0.966 253 D HN 0.343 nan 8.370 nan 0.000 0.456 254 W N 1.568 122.842 121.300 -0.042 0.000 2.338 254 W HA -0.168 4.497 4.660 0.008 0.000 0.304 254 W C 1.976 178.506 176.519 0.017 0.000 1.212 254 W CA 0.910 58.253 57.345 -0.004 0.000 1.264 254 W CB -0.595 28.880 29.460 0.024 0.000 1.142 254 W HN -0.182 nan 8.180 nan 0.000 0.512 255 V N 0.074 120.080 119.914 0.154 0.000 2.575 255 V HA -0.155 3.970 4.120 0.009 0.000 0.242 255 V C 2.189 178.296 176.094 0.022 0.000 1.045 255 V CA 1.381 63.672 62.300 -0.015 0.000 1.065 255 V CB -0.489 31.286 31.823 -0.081 0.000 0.717 255 V HN 0.019 nan 8.190 nan 0.000 0.467 256 L N -0.257 120.993 121.223 0.045 0.000 2.477 256 L HA 0.458 4.804 4.340 0.009 0.000 0.220 256 L C 1.054 177.951 176.870 0.045 0.000 1.106 256 L CA 0.833 55.693 54.840 0.032 0.000 0.851 256 L CB -0.160 41.914 42.059 0.026 0.000 0.994 256 L HN 0.553 nan 8.230 nan 0.000 0.462 257 G N 0.087 108.928 108.800 0.068 0.000 2.619 257 G HA2 -0.198 3.768 3.960 0.009 0.000 0.686 257 G HA3 -0.198 3.768 3.960 0.009 0.000 0.686 257 G C 0.257 175.190 174.900 0.055 0.000 1.256 257 G CA -0.189 44.952 45.100 0.067 0.000 0.826 257 G HN 0.094 nan 8.290 nan 0.000 0.619 258 T N -1.967 112.620 114.554 0.055 0.000 3.054 258 T HA 0.321 4.676 4.350 0.009 0.000 0.255 258 T C 1.060 175.793 174.700 0.055 0.000 1.035 258 T CA 1.002 63.132 62.100 0.050 0.000 0.941 258 T CB 0.086 68.984 68.868 0.051 0.000 1.026 258 T HN 2.251 nan 8.240 nan 0.000 0.533 259 N N 0.923 119.655 118.700 0.052 0.000 2.725 259 N HA -0.183 4.562 4.740 0.009 0.000 0.249 259 N C 1.085 176.630 175.510 0.058 0.000 1.103 259 N CA 1.546 54.624 53.050 0.048 0.000 0.707 259 N CB -1.471 37.039 38.487 0.038 0.000 1.043 259 N HN 1.111 nan 8.380 nan 0.000 0.553 260 G N -2.417 106.430 108.800 0.078 0.000 2.232 260 G HA2 -0.294 3.672 3.960 0.009 0.000 0.226 260 G HA3 -0.294 3.672 3.960 0.009 0.000 0.226 260 G C 0.083 175.079 174.900 0.159 0.000 0.996 260 G CA 0.426 45.588 45.100 0.104 0.000 0.626 260 G HN 0.517 nan 8.290 nan 0.000 0.509 261 K N 0.207 120.689 120.400 0.137 0.000 2.168 261 K HA 0.550 4.876 4.320 0.009 0.000 0.258 261 K C 0.057 176.851 176.600 0.324 0.000 1.010 261 K CA -0.706 55.682 56.287 0.169 0.000 0.929 261 K CB 0.221 32.775 32.500 0.090 0.000 0.998 261 K HN 0.231 nan 8.250 nan 0.000 0.479 262 W N 1.577 122.879 121.300 0.004 0.000 2.261 262 W HA 0.419 5.085 4.660 0.009 0.000 0.323 262 W C -0.061 176.430 176.519 -0.047 0.000 1.243 262 W CA -0.895 56.438 57.345 -0.021 0.000 1.210 262 W CB 0.107 29.569 29.460 0.003 0.000 1.149 262 W HN 0.243 nan 8.180 nan 0.000 0.562 263 V N -0.774 119.165 119.914 0.042 0.000 3.049 263 V HA 0.709 4.834 4.120 0.009 0.000 0.309 263 V C -0.344 175.548 176.094 -0.337 0.000 1.148 263 V CA -1.103 61.039 62.300 -0.263 0.000 0.990 263 V CB 1.484 33.121 31.823 -0.310 0.000 1.039 263 V HN 0.391 nan 8.190 nan 0.000 0.430 264 T N 5.094 119.364 114.554 -0.473 0.000 2.856 264 T HA 0.725 5.080 4.350 0.009 0.000 0.292 264 T C -0.233 174.239 174.700 -0.379 0.000 0.980 264 T CA -0.082 61.822 62.100 -0.327 0.000 1.091 264 T CB 0.798 69.568 68.868 -0.164 0.000 0.936 264 T HN 0.744 nan 8.240 nan 0.000 0.503 265 M N 1.591 120.954 119.600 -0.395 0.000 2.572 265 M HA 0.512 4.997 4.480 0.009 0.000 0.299 265 M C 0.448 176.585 176.300 -0.271 0.000 1.205 265 M CA -0.906 54.156 55.300 -0.396 0.000 0.876 265 M CB 2.330 34.512 32.600 -0.697 0.000 1.728 265 M HN 0.704 nan 8.290 nan 0.000 0.458 266 G N 3.204 111.912 108.800 -0.154 0.000 2.448 266 G HA2 0.587 4.552 3.960 0.009 0.000 0.309 266 G HA3 0.587 4.552 3.960 0.009 0.000 0.309 266 G C -0.537 174.302 174.900 -0.103 0.000 1.027 266 G CA -0.386 44.657 45.100 -0.096 0.000 1.104 266 G HN 0.729 nan 8.290 nan 0.000 0.428 267 I N 0.255 120.767 120.570 -0.096 0.000 2.957 267 I HA 0.723 4.898 4.170 0.009 0.000 0.310 267 I C -2.664 173.507 176.117 0.090 0.000 1.063 267 I CA -3.602 57.663 61.300 -0.059 0.000 1.033 267 I CB 2.707 40.568 38.000 -0.231 0.000 1.230 267 I HN 0.077 nan 8.210 nan 0.000 0.447 268 P HA 0.075 nan 4.420 nan 0.000 0.271 268 P C -0.308 177.082 177.300 0.150 0.000 1.226 268 P CA 0.051 63.253 63.100 0.169 0.000 0.765 268 P CB 0.902 32.710 31.700 0.179 0.000 0.835 269 S N 2.437 118.218 115.700 0.136 0.000 2.549 269 S HA 0.020 4.496 4.470 0.009 0.000 0.286 269 S C 0.932 175.582 174.600 0.084 0.000 1.314 269 S CA -0.305 57.956 58.200 0.101 0.000 1.062 269 S CB -0.105 63.126 63.200 0.051 0.000 0.865 269 S HN 0.490 nan 8.310 nan 0.000 0.498 270 D N 2.751 123.197 120.400 0.077 0.000 2.342 270 D HA 0.196 4.842 4.640 0.009 0.000 0.221 270 D C 1.243 177.557 176.300 0.023 0.000 1.101 270 D CA 0.531 54.563 54.000 0.054 0.000 0.837 270 D CB -0.542 40.292 40.800 0.056 0.000 0.938 270 D HN 0.884 nan 8.370 nan 0.000 0.508 271 G N -0.205 108.604 108.800 0.015 0.000 2.195 271 G HA2 -0.287 3.678 3.960 0.009 0.000 0.246 271 G HA3 -0.287 3.678 3.960 0.009 0.000 0.246 271 G C 0.507 175.389 174.900 -0.031 0.000 0.984 271 G CA 0.203 45.294 45.100 -0.014 0.000 0.633 271 G HN 0.433 nan 8.290 nan 0.000 0.525 272 S N -0.332 115.358 115.700 -0.017 0.000 2.580 272 S HA 0.383 4.859 4.470 0.009 0.000 0.266 272 S C 0.864 175.465 174.600 0.001 0.000 1.354 272 S CA 0.655 58.805 58.200 -0.084 0.000 1.008 272 S CB 0.016 63.163 63.200 -0.089 0.000 0.898 272 S HN 0.962 nan 8.310 nan 0.000 0.555 273 Y N -0.422 119.846 120.300 -0.053 0.000 4.144 273 Y HA -0.277 4.279 4.550 0.010 0.000 0.216 273 Y C 1.385 177.190 175.900 -0.158 0.000 1.115 273 Y CA 1.026 59.061 58.100 -0.108 0.000 1.729 273 Y CB -2.159 36.228 38.460 -0.122 0.000 1.553 273 Y HN 1.172 nan 8.280 nan 0.000 0.633 274 G N -0.624 108.155 108.800 -0.035 0.000 2.198 274 G HA2 -0.250 3.716 3.960 0.009 0.000 0.257 274 G HA3 -0.250 3.716 3.960 0.009 0.000 0.257 274 G C -0.256 174.573 174.900 -0.118 0.000 1.042 274 G CA 0.008 45.066 45.100 -0.071 0.000 0.791 274 G HN 0.350 nan 8.290 nan 0.000 0.502 275 I N 0.452 120.933 120.570 -0.149 0.000 2.354 275 I HA 0.382 4.557 4.170 0.009 0.000 0.292 275 I C -1.952 174.099 176.117 -0.110 0.000 0.989 275 I CA -3.577 57.591 61.300 -0.220 0.000 1.188 275 I CB 1.005 38.756 38.000 -0.415 0.000 1.342 275 I HN -0.169 nan 8.210 nan 0.000 0.457 276 P HA 0.079 nan 4.420 nan 0.000 0.269 276 P C -0.114 177.182 177.300 -0.006 0.000 1.209 276 P CA -0.279 62.800 63.100 -0.035 0.000 0.776 276 P CB 0.602 32.285 31.700 -0.028 0.000 0.876 277 E N 2.039 122.248 120.200 0.013 0.000 2.437 277 E HA -0.094 4.261 4.350 0.009 0.000 0.263 277 E C -0.197 176.450 176.600 0.079 0.000 1.030 277 E CA 0.175 56.599 56.400 0.040 0.000 0.934 277 E CB -0.247 29.474 29.700 0.035 0.000 0.943 277 E HN 0.379 nan 8.360 nan 0.000 0.444 278 D N 1.063 121.528 120.400 0.109 0.000 2.837 278 D HA -0.221 4.424 4.640 0.009 0.000 0.195 278 D C -0.177 176.276 176.300 0.255 0.000 1.033 278 D CA 1.194 55.299 54.000 0.175 0.000 1.021 278 D CB -1.490 39.421 40.800 0.185 0.000 1.101 278 D HN 0.487 nan 8.370 nan 0.000 0.431 279 I N 1.545 122.203 120.570 0.146 0.000 2.556 279 I HA 0.018 4.194 4.170 0.009 0.000 0.284 279 I C 1.123 177.339 176.117 0.165 0.000 1.114 279 I CA -0.015 61.335 61.300 0.083 0.000 1.418 279 I CB 0.505 38.510 38.000 0.008 0.000 1.394 279 I HN -0.078 nan 8.210 nan 0.000 0.552 280 I N 7.519 128.192 120.570 0.171 0.000 2.363 280 I HA 0.085 4.261 4.170 0.009 0.000 0.292 280 I C -0.721 175.499 176.117 0.171 0.000 1.075 280 I CA 0.139 61.540 61.300 0.169 0.000 1.333 280 I CB -0.055 38.038 38.000 0.156 0.000 1.415 280 I HN 0.455 nan 8.210 nan 0.000 0.502 281 Y N 4.970 125.291 120.300 0.035 0.000 2.433 281 Y HA 0.528 5.084 4.550 0.010 0.000 0.337 281 Y C 0.421 176.337 175.900 0.027 0.000 1.026 281 Y CA -0.818 57.311 58.100 0.048 0.000 1.037 281 Y CB 1.883 40.391 38.460 0.078 0.000 1.245 281 Y HN 0.555 nan 8.280 nan 0.000 0.443 282 G N 3.850 112.560 108.800 -0.150 0.000 2.365 282 G HA2 0.475 4.441 3.960 0.009 0.000 0.249 282 G HA3 0.475 4.441 3.960 0.009 0.000 0.249 282 G C -0.868 174.031 174.900 -0.003 0.000 1.288 282 G CA 0.304 45.336 45.100 -0.112 0.000 0.887 282 G HN 1.126 nan 8.290 nan 0.000 0.524 283 V N -0.040 119.791 119.914 -0.139 0.000 3.188 283 V HA 0.832 4.957 4.120 0.009 0.000 0.305 283 V C -2.762 173.043 176.094 -0.482 0.000 1.232 283 V CA -2.584 59.515 62.300 -0.335 0.000 1.043 283 V CB 2.459 34.275 31.823 -0.011 0.000 1.068 283 V HN 0.609 nan 8.190 nan 0.000 0.439 284 P HA 0.457 nan 4.420 nan 0.000 0.280 284 P C -0.553 176.476 177.300 -0.453 0.000 1.244 284 P CA 0.019 62.804 63.100 -0.525 0.000 0.784 284 P CB 1.498 32.794 31.700 -0.673 0.000 0.913 285 V N 1.226 120.925 119.914 -0.359 0.000 3.141 285 V HA 0.668 4.793 4.120 0.009 0.000 0.312 285 V C -0.645 175.342 176.094 -0.179 0.000 1.157 285 V CA -1.175 60.965 62.300 -0.266 0.000 1.041 285 V CB 2.337 34.004 31.823 -0.260 0.000 1.071 285 V HN 0.313 nan 8.190 nan 0.000 0.441 286 I N 1.015 121.535 120.570 -0.084 0.000 2.498 286 I HA 0.541 4.717 4.170 0.009 0.000 0.290 286 I C -0.753 175.391 176.117 0.045 0.000 1.032 286 I CA -0.285 61.018 61.300 0.004 0.000 1.073 286 I CB 1.928 39.947 38.000 0.032 0.000 1.251 286 I HN 0.671 nan 8.210 nan 0.000 0.426 287 C N 4.648 123.984 119.300 0.060 0.000 2.341 287 C HA 0.634 5.099 4.460 0.009 0.000 0.338 287 C C 0.143 175.184 174.990 0.086 0.000 1.257 287 C CA -0.399 58.679 59.018 0.100 0.000 1.883 287 C CB 0.807 28.621 27.740 0.123 0.000 2.334 287 C HN 0.746 nan 8.230 nan 0.000 0.524 288 E N 1.365 121.618 120.200 0.088 0.000 2.352 288 E HA 0.219 4.574 4.350 0.009 0.000 0.280 288 E C -0.955 175.676 176.600 0.052 0.000 0.930 288 E CA -0.512 55.925 56.400 0.061 0.000 0.765 288 E CB 0.954 30.681 29.700 0.045 0.000 1.219 288 E HN 0.740 nan 8.360 nan 0.000 0.434 289 N N 2.100 120.821 118.700 0.035 0.000 2.699 289 N HA -0.258 4.488 4.740 0.009 0.000 0.256 289 N C 0.600 176.119 175.510 0.015 0.000 0.993 289 N CA 1.488 54.548 53.050 0.016 0.000 0.759 289 N CB -1.302 37.189 38.487 0.006 0.000 0.906 289 N HN 0.972 nan 8.380 nan 0.000 0.541 290 G N -1.329 107.490 108.800 0.031 0.000 2.196 290 G HA2 -0.344 3.622 3.960 0.009 0.000 0.268 290 G HA3 -0.344 3.622 3.960 0.009 0.000 0.268 290 G C -0.030 174.925 174.900 0.092 0.000 0.975 290 G CA 1.100 46.205 45.100 0.009 0.000 0.648 290 G HN 0.578 nan 8.290 nan 0.000 0.538 291 E N -0.754 119.518 120.200 0.120 0.000 2.281 291 E HA 0.616 4.971 4.350 0.009 0.000 0.262 291 E C -0.184 176.511 176.600 0.158 0.000 0.933 291 E CA -0.841 55.620 56.400 0.101 0.000 0.809 291 E CB 1.181 30.856 29.700 -0.041 0.000 1.242 291 E HN 0.481 nan 8.360 nan 0.000 0.418 292 Y N -2.546 117.817 120.300 0.104 0.000 2.496 292 Y HA 0.758 5.314 4.550 0.010 0.000 0.331 292 Y C -0.038 175.849 175.900 -0.022 0.000 1.140 292 Y CA -1.214 56.876 58.100 -0.017 0.000 1.166 292 Y CB 0.539 38.905 38.460 -0.157 0.000 1.249 292 Y HN 0.388 nan 8.280 nan 0.000 0.479 293 K N 1.988 122.477 120.400 0.149 0.000 2.463 293 K HA 0.538 4.863 4.320 0.009 0.000 0.255 293 K C -0.721 175.911 176.600 0.054 0.000 0.942 293 K CA -1.217 55.116 56.287 0.076 0.000 0.814 293 K CB 0.994 33.507 32.500 0.022 0.000 1.122 293 K HN 0.875 nan 8.250 nan 0.000 0.425 294 R N 0.617 121.158 120.500 0.068 0.000 2.640 294 R HA 0.185 4.530 4.340 0.009 0.000 0.270 294 R C 0.018 176.270 176.300 -0.080 0.000 1.024 294 R CA -0.311 55.790 56.100 0.002 0.000 1.085 294 R CB 0.602 30.942 30.300 0.067 0.000 0.963 294 R HN 0.452 nan 8.270 nan 0.000 0.426 295 V N 4.730 124.517 119.914 -0.212 0.000 2.427 295 V HA 0.037 4.162 4.120 0.009 0.000 0.268 295 V C 0.604 176.636 176.094 -0.102 0.000 1.046 295 V CA 0.154 62.262 62.300 -0.319 0.000 0.970 295 V CB 0.480 31.785 31.823 -0.863 0.000 1.001 295 V HN 0.783 nan 8.190 nan 0.000 0.476 296 E N 3.637 123.804 120.200 -0.054 0.000 2.281 296 E HA 0.663 5.018 4.350 0.009 0.000 0.257 296 E C 0.806 177.414 176.600 0.013 0.000 0.971 296 E CA -0.461 55.944 56.400 0.008 0.000 0.839 296 E CB 1.530 31.187 29.700 -0.072 0.000 1.238 296 E HN 0.749 nan 8.360 nan 0.000 0.412 297 G N 0.346 109.119 108.800 -0.045 0.000 2.155 297 G HA2 -0.286 3.680 3.960 0.009 0.000 0.257 297 G HA3 -0.286 3.680 3.960 0.009 0.000 0.257 297 G C 0.158 175.112 174.900 0.089 0.000 0.983 297 G CA 0.377 45.468 45.100 -0.016 0.000 0.676 297 G HN 0.371 nan 8.290 nan 0.000 0.528 298 L N 0.609 121.960 121.223 0.213 0.000 2.540 298 L HA 0.218 4.563 4.340 0.009 0.000 0.276 298 L C 1.113 178.187 176.870 0.340 0.000 1.212 298 L CA -0.039 54.928 54.840 0.212 0.000 0.893 298 L CB 0.540 42.691 42.059 0.154 0.000 1.138 298 L HN 0.354 nan 8.230 nan 0.000 0.491 299 E N 3.653 124.055 120.200 0.337 0.000 2.406 299 E HA 0.053 4.409 4.350 0.009 0.000 0.258 299 E C -0.720 176.087 176.600 0.346 0.000 1.043 299 E CA -0.400 56.190 56.400 0.317 0.000 0.929 299 E CB 0.446 30.328 29.700 0.304 0.000 0.969 299 E HN 0.246 nan 8.360 nan 0.000 0.462 300 I N 5.889 126.582 120.570 0.204 0.000 2.307 300 I HA 0.102 4.277 4.170 0.009 0.000 0.287 300 I C 0.086 176.244 176.117 0.068 0.000 1.054 300 I CA -0.938 60.426 61.300 0.107 0.000 1.218 300 I CB -0.073 37.936 38.000 0.015 0.000 1.398 300 I HN 0.567 nan 8.210 nan 0.000 0.475 301 D N 5.051 125.497 120.400 0.076 0.000 2.384 301 D HA 0.242 4.887 4.640 0.009 0.000 0.244 301 D C 1.131 177.447 176.300 0.027 0.000 1.251 301 D CA -0.371 53.664 54.000 0.057 0.000 0.961 301 D CB 0.934 41.775 40.800 0.069 0.000 1.116 301 D HN 0.407 nan 8.370 nan 0.000 0.484 302 A N -0.127 122.714 122.820 0.035 0.000 1.969 302 A HA -0.080 4.245 4.320 0.009 0.000 0.218 302 A C 1.969 179.559 177.584 0.011 0.000 1.169 302 A CA 1.036 53.081 52.037 0.013 0.000 0.635 302 A CB -1.133 17.880 19.000 0.022 0.000 0.810 302 A HN 0.621 nan 8.150 nan 0.000 0.445 303 F N 0.976 120.881 119.950 -0.074 0.000 2.146 303 F HA -0.142 4.390 4.527 0.008 0.000 0.298 303 F C 2.485 178.157 175.800 -0.213 0.000 1.096 303 F CA 1.837 59.773 58.000 -0.107 0.000 1.275 303 F CB -0.088 38.872 39.000 -0.067 0.000 1.008 303 F HN 0.197 nan 8.300 nan 0.000 0.480 304 S N 0.570 116.135 115.700 -0.225 0.000 2.368 304 S HA -0.151 4.324 4.470 0.009 0.000 0.225 304 S C 2.087 176.390 174.600 -0.495 0.000 1.030 304 S CA 0.773 58.708 58.200 -0.442 0.000 0.999 304 S CB -0.364 62.835 63.200 -0.002 0.000 0.844 304 S HN 0.304 nan 8.310 nan 0.000 0.459 305 R N 1.263 121.593 120.500 -0.284 0.000 2.092 305 R HA -0.039 4.307 4.340 0.009 0.000 0.231 305 R C 2.345 178.483 176.300 -0.269 0.000 1.119 305 R CA 1.140 57.099 56.100 -0.236 0.000 0.970 305 R CB -0.521 29.699 30.300 -0.133 0.000 0.864 305 R HN 0.587 nan 8.270 nan 0.000 0.440 306 E N 0.433 120.448 120.200 -0.308 0.000 2.077 306 E HA -0.192 4.163 4.350 0.009 0.000 0.193 306 E C 1.447 177.818 176.600 -0.381 0.000 0.989 306 E CA 1.111 57.333 56.400 -0.296 0.000 0.800 306 E CB 0.213 29.746 29.700 -0.278 0.000 0.746 306 E HN 0.006 nan 8.360 nan 0.000 0.452 307 K N 0.348 120.365 120.400 -0.639 0.000 2.026 307 K HA -0.094 4.231 4.320 0.009 0.000 0.208 307 K C 2.124 178.514 176.600 -0.350 0.000 1.048 307 K CA 1.394 57.298 56.287 -0.638 0.000 0.929 307 K CB -0.473 31.314 32.500 -1.189 0.000 0.713 307 K HN 0.319 nan 8.250 nan 0.000 0.439 308 M N 0.759 120.162 119.600 -0.328 0.000 2.460 308 M HA -0.122 4.363 4.480 0.009 0.000 0.263 308 M C 0.714 177.025 176.300 0.018 0.000 1.071 308 M CA 1.180 56.441 55.300 -0.064 0.000 1.096 308 M CB -0.095 32.404 32.600 -0.169 0.000 1.408 308 M HN -0.040 nan 8.290 nan 0.000 0.463 309 D N -0.314 120.034 120.400 -0.086 0.000 2.301 309 D HA 0.056 4.701 4.640 0.009 0.000 0.206 309 D C 2.067 178.343 176.300 -0.040 0.000 0.979 309 D CA 0.828 54.793 54.000 -0.058 0.000 0.874 309 D CB -0.209 40.535 40.800 -0.092 0.000 0.968 309 D HN 0.327 nan 8.370 nan 0.000 0.510 310 G N -0.286 108.469 108.800 -0.075 0.000 2.408 310 G HA2 -0.220 3.745 3.960 0.009 0.000 0.217 310 G HA3 -0.220 3.745 3.960 0.009 0.000 0.217 310 G C 1.646 176.531 174.900 -0.024 0.000 1.150 310 G CA 1.344 46.407 45.100 -0.062 0.000 0.776 310 G HN 0.283 nan 8.290 nan 0.000 0.542 311 T N 0.147 114.702 114.554 0.002 0.000 2.985 311 T HA -0.002 4.353 4.350 0.009 0.000 0.266 311 T C 2.299 177.051 174.700 0.087 0.000 1.076 311 T CA 1.056 63.166 62.100 0.018 0.000 1.135 311 T CB -0.172 68.686 68.868 -0.015 0.000 0.890 311 T HN 0.132 nan 8.240 nan 0.000 0.480 312 L N 1.332 122.660 121.223 0.176 0.000 2.093 312 L HA 0.247 4.592 4.340 0.009 0.000 0.208 312 L C 2.568 179.472 176.870 0.056 0.000 1.085 312 L CA 1.983 56.931 54.840 0.181 0.000 0.755 312 L CB -0.915 41.220 42.059 0.127 0.000 0.904 312 L HN 0.221 nan 8.230 nan 0.000 0.435 313 A N -0.581 122.251 122.820 0.019 0.000 1.908 313 A HA -0.279 4.046 4.320 0.009 0.000 0.218 313 A C 2.341 179.919 177.584 -0.010 0.000 1.181 313 A CA 1.868 53.901 52.037 -0.006 0.000 0.627 313 A CB -0.740 18.249 19.000 -0.019 0.000 0.818 313 A HN 0.654 nan 8.150 nan 0.000 0.445 314 E N -0.230 119.964 120.200 -0.009 0.000 2.106 314 E HA -0.143 4.212 4.350 0.009 0.000 0.192 314 E C 1.877 178.461 176.600 -0.026 0.000 0.984 314 E CA 0.984 57.371 56.400 -0.020 0.000 0.806 314 E CB -0.208 29.476 29.700 -0.026 0.000 0.750 314 E HN 0.613 nan 8.360 nan 0.000 0.458 315 L N 0.645 121.860 121.223 -0.014 0.000 2.083 315 L HA -0.195 4.150 4.340 0.009 0.000 0.209 315 L C 2.507 179.334 176.870 -0.071 0.000 1.083 315 L CA 0.843 55.661 54.840 -0.036 0.000 0.752 315 L CB -0.296 41.766 42.059 0.005 0.000 0.899 315 L HN 0.240 nan 8.230 nan 0.000 0.433 316 L N -0.878 120.315 121.223 -0.049 0.000 2.056 316 L HA -0.181 4.164 4.340 0.009 0.000 0.207 316 L C 2.722 179.558 176.870 -0.055 0.000 1.078 316 L CA 1.102 55.904 54.840 -0.062 0.000 0.749 316 L CB -0.537 41.499 42.059 -0.039 0.000 0.901 316 L HN 0.303 nan 8.230 nan 0.000 0.433 317 E N 0.363 120.539 120.200 -0.039 0.000 2.110 317 E HA -0.224 4.132 4.350 0.009 0.000 0.193 317 E C 1.976 178.557 176.600 -0.032 0.000 0.988 317 E CA 1.229 57.611 56.400 -0.029 0.000 0.804 317 E CB 0.175 29.861 29.700 -0.023 0.000 0.745 317 E HN 0.527 nan 8.360 nan 0.000 0.458 318 E N 0.095 120.267 120.200 -0.047 0.000 2.047 318 E HA -0.149 4.206 4.350 0.009 0.000 0.191 318 E C 2.271 178.838 176.600 -0.054 0.000 0.987 318 E CA 0.616 56.989 56.400 -0.046 0.000 0.799 318 E CB -0.085 29.582 29.700 -0.055 0.000 0.752 318 E HN 0.054 nan 8.360 nan 0.000 0.449 319 R N 1.111 121.551 120.500 -0.100 0.000 2.096 319 R HA -0.185 4.160 4.340 0.009 0.000 0.235 319 R C 2.009 178.279 176.300 -0.051 0.000 1.127 319 R CA 1.626 57.652 56.100 -0.124 0.000 0.968 319 R CB -0.158 29.970 30.300 -0.287 0.000 0.861 319 R HN 0.191 nan 8.270 nan 0.000 0.440 320 D N -0.769 119.610 120.400 -0.034 0.000 2.218 320 D HA -0.117 4.529 4.640 0.009 0.000 0.204 320 D C 1.382 177.712 176.300 0.050 0.000 0.976 320 D CA 1.366 55.371 54.000 0.008 0.000 0.853 320 D CB -0.019 40.781 40.800 0.001 0.000 0.939 320 D HN 0.496 nan 8.370 nan 0.000 0.481 321 G N 0.232 109.056 108.800 0.039 0.000 2.813 321 G HA2 -0.026 3.939 3.960 0.009 0.000 0.209 321 G HA3 -0.026 3.939 3.960 0.009 0.000 0.209 321 G C 1.524 176.462 174.900 0.064 0.000 1.150 321 G CA 0.772 45.922 45.100 0.083 0.000 0.785 321 G HN 0.335 nan 8.290 nan 0.000 0.535 322 V N -3.357 116.534 119.914 -0.037 0.000 3.477 322 V HA 0.581 4.707 4.120 0.009 0.000 0.297 322 V C 2.403 178.337 176.094 -0.266 0.000 1.433 322 V CA 0.559 62.742 62.300 -0.196 0.000 1.052 322 V CB 0.019 31.789 31.823 -0.088 0.000 0.895 322 V HN 0.222 nan 8.190 nan 0.000 0.438 323 A N 2.207 124.985 122.820 -0.069 0.000 1.894 323 A HA -0.254 4.072 4.320 0.009 0.000 0.220 323 A C 1.434 179.018 177.584 0.001 0.000 1.237 323 A CA 2.294 54.347 52.037 0.026 0.000 0.660 323 A CB -1.518 17.549 19.000 0.110 0.000 0.835 323 A HN 0.990 nan 8.150 nan 0.000 0.461 324 H N -0.345 118.747 119.070 0.036 0.000 2.871 324 H HA 0.417 4.979 4.556 0.009 0.000 0.355 324 H C 0.539 175.888 175.328 0.035 0.000 1.092 324 H CA 0.389 56.455 56.048 0.030 0.000 1.420 324 H CB -0.274 29.503 29.762 0.024 0.000 1.400 324 H HN 1.020 nan 8.280 nan 0.000 0.604 325 L N 0.000 121.227 121.223 0.007 0.000 2.949 325 L HA 0.000 4.346 4.340 0.009 0.000 0.249 325 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 325 L CB 0.000 42.008 42.059 -0.085 0.000 0.961 325 L HN 0.000 nan 8.230 nan 0.000 0.502