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 2gqs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQKQAELYRG KAKTVYSTEN PDLLVLEFRN DTSAGDGARI EQFDRKGMVN DATA SEQUENCE NKFNYFIMSK LAEAGIPTQM ERLLSDTECL VKKLDMVPVE CVVRNRAAGS DATA SEQUENCE LVKRLGIEEG IELNPPLFDL FLKNDAMHDP MVNESYCETF GWVSKENLAR DATA SEQUENCE MKELTYKAND VLKKLFDDAG LILVDFKLEF GLYKGEVVLG DEFSPDGSRL DATA SEQUENCE WDKETLEKMD KDRFRQSLGG LIEAYEAVAR RLGVQLD 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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 Q N 1.753 121.538 119.800 -0.026 0.000 2.418 2 Q HA 0.551 4.891 4.340 -0.001 0.000 0.282 2 Q C -1.301 174.663 176.000 -0.059 0.000 1.044 2 Q CA -0.818 54.955 55.803 -0.051 0.000 0.813 2 Q CB 2.779 31.490 28.738 -0.045 0.000 1.428 2 Q HN 0.650 nan 8.270 nan 0.000 0.402 3 K N 2.052 122.378 120.400 -0.123 0.000 2.412 3 K HA -0.039 4.281 4.320 -0.001 0.000 0.281 3 K C 0.320 176.887 176.600 -0.054 0.000 1.027 3 K CA 0.126 56.324 56.287 -0.148 0.000 0.989 3 K CB 0.953 33.162 32.500 -0.485 0.000 0.935 3 K HN 0.582 nan 8.250 nan 0.000 0.475 4 Q N 1.655 121.471 119.800 0.026 0.000 2.200 4 Q HA 0.104 4.444 4.340 -0.001 0.000 0.197 4 Q C -0.452 175.593 176.000 0.076 0.000 0.953 4 Q CA 0.574 56.402 55.803 0.042 0.000 0.851 4 Q CB 0.592 29.357 28.738 0.045 0.000 0.938 4 Q HN 0.718 nan 8.270 nan 0.000 0.488 5 A N 0.234 123.137 122.820 0.140 0.000 2.599 5 A HA 0.291 4.610 4.320 -0.001 0.000 0.294 5 A C -1.706 175.996 177.584 0.198 0.000 1.055 5 A CA -0.690 51.439 52.037 0.153 0.000 0.683 5 A CB 1.137 20.185 19.000 0.080 0.000 1.278 5 A HN 0.237 nan 8.150 nan 0.000 0.412 6 E N 1.439 121.710 120.200 0.119 0.000 2.217 6 E HA 0.343 4.693 4.350 -0.001 0.000 0.279 6 E C 0.063 176.583 176.600 -0.133 0.000 1.068 6 E CA -0.336 55.970 56.400 -0.156 0.000 0.882 6 E CB 0.408 29.999 29.700 -0.182 0.000 1.039 6 E HN 0.585 nan 8.360 nan 0.000 0.418 7 L N 5.000 126.088 121.223 -0.225 0.000 2.049 7 L HA 0.015 4.354 4.340 -0.001 0.000 0.203 7 L C 0.164 177.030 176.870 -0.006 0.000 1.074 7 L CA 0.739 55.506 54.840 -0.122 0.000 0.749 7 L CB -0.133 41.787 42.059 -0.232 0.000 0.907 7 L HN 0.633 nan 8.230 nan 0.000 0.439 8 Y N -1.961 118.257 120.300 -0.137 0.000 2.702 8 Y HA 0.528 5.077 4.550 -0.001 0.000 0.336 8 Y C -0.955 174.851 175.900 -0.157 0.000 1.203 8 Y CA -2.220 55.808 58.100 -0.120 0.000 1.072 8 Y CB 0.623 39.036 38.460 -0.079 0.000 1.327 8 Y HN 0.010 nan 8.280 nan 0.000 0.456 9 R N 1.263 121.828 120.500 0.107 0.000 2.744 9 R HA 0.918 5.257 4.340 -0.001 0.000 0.279 9 R C -0.672 175.663 176.300 0.057 0.000 0.977 9 R CA -0.671 55.433 56.100 0.007 0.000 0.906 9 R CB 2.249 32.508 30.300 -0.069 0.000 1.197 9 R HN 1.112 nan 8.270 nan 0.000 0.463 10 G N 1.108 109.919 108.800 0.019 0.000 2.702 10 G HA2 0.203 4.162 3.960 -0.001 0.000 0.254 10 G HA3 0.203 4.162 3.960 -0.001 0.000 0.254 10 G C -0.177 174.707 174.900 -0.026 0.000 1.380 10 G CA -0.893 44.208 45.100 0.001 0.000 1.042 10 G HN 0.601 nan 8.290 nan 0.000 0.557 11 K N -0.644 119.737 120.400 -0.032 0.000 2.211 11 K HA 0.086 4.405 4.320 -0.001 0.000 0.203 11 K C 1.837 178.417 176.600 -0.034 0.000 1.050 11 K CA 1.274 57.545 56.287 -0.027 0.000 0.945 11 K CB 0.113 32.602 32.500 -0.018 0.000 0.732 11 K HN 0.324 nan 8.250 nan 0.000 0.451 12 A N 0.463 123.248 122.820 -0.058 0.000 2.340 12 A HA 0.168 4.488 4.320 -0.001 0.000 0.213 12 A C 0.012 177.527 177.584 -0.114 0.000 1.299 12 A CA -0.155 51.841 52.037 -0.070 0.000 0.994 12 A CB 0.587 19.546 19.000 -0.069 0.000 1.132 12 A HN -0.009 nan 8.150 nan 0.000 0.519 13 K N -0.161 120.149 120.400 -0.151 0.000 2.395 13 K HA 0.609 4.929 4.320 -0.001 0.000 0.247 13 K C -1.377 175.136 176.600 -0.145 0.000 0.973 13 K CA -0.522 55.648 56.287 -0.196 0.000 0.828 13 K CB 2.032 34.312 32.500 -0.366 0.000 1.272 13 K HN 0.026 nan 8.250 nan 0.000 0.439 14 T N 1.186 115.656 114.554 -0.139 0.000 2.797 14 T HA 0.324 4.674 4.350 -0.001 0.000 0.279 14 T C -0.567 173.912 174.700 -0.368 0.000 0.991 14 T CA -0.667 61.276 62.100 -0.262 0.000 0.979 14 T CB 1.284 69.995 68.868 -0.261 0.000 0.943 14 T HN 0.181 nan 8.240 nan 0.000 0.444 15 V N 4.495 124.082 119.914 -0.545 0.000 2.394 15 V HA 0.475 4.595 4.120 -0.001 0.000 0.282 15 V C -1.013 174.722 176.094 -0.598 0.000 1.031 15 V CA -0.791 61.192 62.300 -0.528 0.000 0.881 15 V CB 0.257 31.603 31.823 -0.794 0.000 0.982 15 V HN 0.782 nan 8.190 nan 0.000 0.451 16 Y N 1.709 121.913 120.300 -0.161 0.000 2.549 16 Y HA 0.627 5.176 4.550 -0.001 0.000 0.339 16 Y C 0.792 176.646 175.900 -0.076 0.000 1.053 16 Y CA -0.741 57.298 58.100 -0.103 0.000 1.105 16 Y CB 2.007 40.435 38.460 -0.053 0.000 1.258 16 Y HN 0.685 nan 8.280 nan 0.000 0.478 17 S N -0.222 115.554 115.700 0.127 0.000 2.713 17 S HA 0.829 5.298 4.470 -0.001 0.000 0.283 17 S C -0.140 174.510 174.600 0.084 0.000 1.161 17 S CA -0.317 57.930 58.200 0.078 0.000 0.999 17 S CB 1.629 64.865 63.200 0.059 0.000 1.039 17 S HN 0.783 nan 8.310 nan 0.000 0.548 18 T N -2.582 112.008 114.554 0.059 0.000 2.742 18 T HA 0.455 4.804 4.350 -0.001 0.000 0.282 18 T C 0.844 175.567 174.700 0.038 0.000 1.025 18 T CA -0.338 61.787 62.100 0.042 0.000 1.020 18 T CB 0.947 69.837 68.868 0.036 0.000 1.317 18 T HN 0.764 nan 8.240 nan 0.000 0.538 19 E N 0.457 120.674 120.200 0.029 0.000 2.204 19 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 19 E C 0.594 177.215 176.600 0.034 0.000 0.989 19 E CA 0.384 56.801 56.400 0.028 0.000 0.824 19 E CB -0.140 29.572 29.700 0.020 0.000 0.756 19 E HN 0.489 nan 8.360 nan 0.000 0.477 20 N N 2.278 121.001 118.700 0.039 0.000 2.411 20 N HA 0.041 4.781 4.740 -0.001 0.000 0.259 20 N C -1.551 173.994 175.510 0.058 0.000 1.103 20 N CA -1.994 51.084 53.050 0.048 0.000 0.954 20 N CB 1.404 39.922 38.487 0.051 0.000 1.085 20 N HN -0.058 nan 8.380 nan 0.000 0.485 21 P HA -0.078 nan 4.420 nan 0.000 0.223 21 P C -0.144 177.208 177.300 0.087 0.000 1.144 21 P CA 1.103 64.241 63.100 0.063 0.000 0.783 21 P CB 0.542 32.273 31.700 0.051 0.000 0.771 22 D N -0.745 119.721 120.400 0.109 0.000 2.369 22 D HA 0.212 4.851 4.640 -0.001 0.000 0.211 22 D C 0.605 177.004 176.300 0.166 0.000 1.077 22 D CA 0.196 54.302 54.000 0.176 0.000 0.842 22 D CB 0.586 41.529 40.800 0.238 0.000 0.947 22 D HN 0.263 nan 8.370 nan 0.000 0.509 23 L N 0.970 122.256 121.223 0.105 0.000 2.365 23 L HA 0.507 4.846 4.340 -0.001 0.000 0.273 23 L C -0.444 176.467 176.870 0.068 0.000 1.000 23 L CA -0.630 54.256 54.840 0.076 0.000 0.819 23 L CB 2.446 44.540 42.059 0.058 0.000 1.284 23 L HN -0.334 nan 8.230 nan 0.000 0.418 24 L N 2.496 123.756 121.223 0.062 0.000 2.309 24 L HA 0.696 5.035 4.340 -0.001 0.000 0.261 24 L C -0.862 176.052 176.870 0.073 0.000 1.021 24 L CA -1.085 53.792 54.840 0.061 0.000 0.823 24 L CB 2.671 44.753 42.059 0.039 0.000 1.366 24 L HN 0.199 nan 8.230 nan 0.000 0.423 25 V N 2.534 122.512 119.914 0.107 0.000 2.459 25 V HA 0.449 4.568 4.120 -0.001 0.000 0.295 25 V C -0.224 175.986 176.094 0.192 0.000 1.029 25 V CA -0.441 61.938 62.300 0.133 0.000 0.874 25 V CB 1.971 33.852 31.823 0.097 0.000 0.985 25 V HN 0.441 nan 8.190 nan 0.000 0.438 26 L N 4.345 125.676 121.223 0.180 0.000 2.296 26 L HA 0.595 4.934 4.340 -0.001 0.000 0.286 26 L C 0.032 177.065 176.870 0.272 0.000 1.023 26 L CA -0.272 54.670 54.840 0.170 0.000 0.812 26 L CB 1.752 43.904 42.059 0.155 0.000 1.223 26 L HN 0.667 nan 8.230 nan 0.000 0.421 27 E N 3.135 123.477 120.200 0.238 0.000 2.145 27 E HA 0.335 4.684 4.350 -0.001 0.000 0.270 27 E C -1.481 175.249 176.600 0.216 0.000 0.906 27 E CA -0.772 55.803 56.400 0.292 0.000 0.761 27 E CB 1.121 31.024 29.700 0.338 0.000 1.116 27 E HN 0.273 nan 8.360 nan 0.000 0.408 28 F N 4.208 124.202 119.950 0.072 0.000 2.390 28 F HA 0.324 4.851 4.527 -0.001 0.000 0.361 28 F C 0.993 176.822 175.800 0.050 0.000 1.124 28 F CA -0.410 57.625 58.000 0.059 0.000 1.149 28 F CB 0.623 39.664 39.000 0.068 0.000 1.160 28 F HN 0.275 nan 8.300 nan 0.000 0.501 29 R N 1.680 122.259 120.500 0.132 0.000 2.541 29 R HA 0.254 4.593 4.340 -0.001 0.000 0.263 29 R C 0.699 177.050 176.300 0.084 0.000 1.112 29 R CA -0.812 55.341 56.100 0.090 0.000 1.170 29 R CB 0.520 30.842 30.300 0.037 0.000 1.167 29 R HN 0.416 nan 8.270 nan 0.000 0.582 30 N N 0.901 119.631 118.700 0.049 0.000 2.461 30 N HA -0.033 4.707 4.740 -0.001 0.000 0.188 30 N C -0.692 174.822 175.510 0.006 0.000 1.134 30 N CA 0.635 53.708 53.050 0.038 0.000 0.878 30 N CB 0.002 38.498 38.487 0.016 0.000 0.972 30 N HN 0.396 nan 8.380 nan 0.000 0.456 31 D N 1.077 121.470 120.400 -0.012 0.000 2.450 31 D HA 0.046 4.685 4.640 -0.001 0.000 0.247 31 D C -0.016 176.262 176.300 -0.036 0.000 1.162 31 D CA 0.881 54.856 54.000 -0.042 0.000 0.879 31 D CB 0.599 41.380 40.800 -0.032 0.000 1.163 31 D HN -0.064 nan 8.370 nan 0.000 0.472 32 T N 1.319 115.822 114.554 -0.086 0.000 2.809 32 T HA 0.374 4.723 4.350 -0.001 0.000 0.284 32 T C -0.031 174.605 174.700 -0.106 0.000 0.992 32 T CA -0.664 61.357 62.100 -0.132 0.000 0.957 32 T CB 1.593 70.316 68.868 -0.242 0.000 0.942 32 T HN 0.169 nan 8.240 nan 0.000 0.439 33 S N 1.812 117.543 115.700 0.052 0.000 2.638 33 S HA 0.911 5.380 4.470 -0.001 0.000 0.298 33 S C -0.710 174.092 174.600 0.336 0.000 1.111 33 S CA -0.467 57.848 58.200 0.193 0.000 1.027 33 S CB 0.983 64.237 63.200 0.090 0.000 1.064 33 S HN 1.013 nan 8.310 nan 0.000 0.525 34 A N 1.063 124.070 122.820 0.312 0.000 2.594 34 A HA 0.753 5.073 4.320 -0.001 0.000 0.291 34 A C 0.533 178.160 177.584 0.072 0.000 1.105 34 A CA -0.195 51.944 52.037 0.170 0.000 0.694 34 A CB 0.534 19.554 19.000 0.033 0.000 1.291 34 A HN 2.163 nan 8.150 nan 0.000 0.410 35 G N 0.981 109.789 108.800 0.013 0.000 2.305 35 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.287 35 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.287 35 G C 0.067 175.029 174.900 0.103 0.000 1.036 35 G CA 0.883 45.992 45.100 0.015 0.000 0.887 35 G HN 1.484 nan 8.290 nan 0.000 0.505 36 D N -1.918 118.525 120.400 0.071 0.000 2.751 36 D HA -0.205 4.434 4.640 -0.001 0.000 0.233 36 D C 1.676 178.004 176.300 0.047 0.000 1.149 36 D CA 2.645 56.683 54.000 0.065 0.000 0.682 36 D CB -1.296 39.580 40.800 0.127 0.000 1.068 36 D HN 2.064 nan 8.370 nan 0.000 0.429 37 G N -1.097 107.735 108.800 0.054 0.000 2.218 37 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.216 37 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.216 37 G C 1.179 176.108 174.900 0.048 0.000 0.994 37 G CA 0.757 45.880 45.100 0.039 0.000 0.637 37 G HN 0.883 nan 8.290 nan 0.000 0.505 38 A N -0.197 122.664 122.820 0.067 0.000 1.972 38 A HA 0.288 4.608 4.320 -0.001 0.000 0.219 38 A C 1.500 179.118 177.584 0.056 0.000 1.169 38 A CA 1.726 53.799 52.037 0.061 0.000 0.635 38 A CB -0.033 19.019 19.000 0.086 0.000 0.810 38 A HN 0.383 nan 8.150 nan 0.000 0.446 39 R N -0.332 120.216 120.500 0.080 0.000 2.451 39 R HA 0.639 4.978 4.340 -0.001 0.000 0.307 39 R C -1.777 174.651 176.300 0.213 0.000 0.965 39 R CA -0.252 55.916 56.100 0.113 0.000 0.865 39 R CB 1.082 31.423 30.300 0.069 0.000 1.174 39 R HN 0.313 nan 8.270 nan 0.000 0.455 40 I N 2.062 122.729 120.570 0.161 0.000 2.498 40 I HA 0.369 4.538 4.170 -0.001 0.000 0.290 40 I C -0.334 175.815 176.117 0.054 0.000 1.032 40 I CA -0.567 60.806 61.300 0.122 0.000 1.073 40 I CB 2.422 40.447 38.000 0.041 0.000 1.251 40 I HN 0.499 nan 8.210 nan 0.000 0.426 41 E N 4.709 124.871 120.200 -0.064 0.000 2.369 41 E HA 0.449 4.799 4.350 -0.001 0.000 0.270 41 E C -1.527 174.815 176.600 -0.429 0.000 0.909 41 E CA -0.704 55.541 56.400 -0.258 0.000 0.775 41 E CB 2.342 31.856 29.700 -0.310 0.000 1.270 41 E HN 0.502 nan 8.360 nan 0.000 0.445 42 Q N 1.725 121.223 119.800 -0.503 0.000 2.293 42 Q HA 0.420 4.760 4.340 -0.001 0.000 0.261 42 Q C -1.283 174.330 176.000 -0.645 0.000 0.960 42 Q CA -0.437 55.123 55.803 -0.404 0.000 0.882 42 Q CB 1.549 30.155 28.738 -0.221 0.000 1.275 42 Q HN 0.302 nan 8.270 nan 0.000 0.445 43 F N 1.129 120.986 119.950 -0.154 0.000 2.518 43 F HA 0.240 4.766 4.527 -0.001 0.000 0.323 43 F C 0.168 175.906 175.800 -0.103 0.000 1.129 43 F CA -1.069 56.843 58.000 -0.147 0.000 0.920 43 F CB 1.565 40.430 39.000 -0.226 0.000 1.160 43 F HN 0.348 nan 8.300 nan 0.000 0.440 44 D N 3.202 123.647 120.400 0.076 0.000 2.443 44 D HA 0.154 4.793 4.640 -0.001 0.000 0.239 44 D C 0.760 177.088 176.300 0.046 0.000 1.136 44 D CA 0.518 54.543 54.000 0.041 0.000 0.879 44 D CB 0.686 41.500 40.800 0.023 0.000 1.195 44 D HN 0.665 nan 8.370 nan 0.000 0.443 45 R N 0.353 120.875 120.500 0.037 0.000 3.922 45 R HA -0.219 4.120 4.340 -0.001 0.000 0.447 45 R C 1.551 177.878 176.300 0.044 0.000 1.035 45 R CA 1.180 57.302 56.100 0.036 0.000 1.289 45 R CB -0.907 29.410 30.300 0.028 0.000 1.906 45 R HN 0.347 nan 8.270 nan 0.000 0.540 46 K N 0.977 121.404 120.400 0.045 0.000 2.002 46 K HA -0.082 4.237 4.320 -0.001 0.000 0.209 46 K C 1.928 178.594 176.600 0.111 0.000 1.048 46 K CA 2.088 58.400 56.287 0.040 0.000 0.930 46 K CB -0.470 32.045 32.500 0.026 0.000 0.714 46 K HN 0.327 nan 8.250 nan 0.000 0.438 47 G N 2.008 110.883 108.800 0.125 0.000 2.440 47 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.218 47 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.218 47 G C 1.536 176.516 174.900 0.134 0.000 1.154 47 G CA 0.930 46.150 45.100 0.200 0.000 0.767 47 G HN 0.297 nan 8.290 nan 0.000 0.552 48 M N 0.838 120.482 119.600 0.073 0.000 2.086 48 M HA -0.045 4.434 4.480 -0.001 0.000 0.261 48 M C 2.584 178.896 176.300 0.021 0.000 1.067 48 M CA 1.339 56.652 55.300 0.022 0.000 1.116 48 M CB -0.665 31.949 32.600 0.023 0.000 1.348 48 M HN 0.127 nan 8.290 nan 0.000 0.407 49 V N 1.771 121.729 119.914 0.073 0.000 2.287 49 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 49 V C 2.179 178.365 176.094 0.154 0.000 1.053 49 V CA 2.063 64.438 62.300 0.124 0.000 1.027 49 V CB -1.179 30.744 31.823 0.166 0.000 0.646 49 V HN 0.473 nan 8.190 nan 0.000 0.447 50 N N 0.420 119.206 118.700 0.144 0.000 2.244 50 N HA -0.141 4.599 4.740 -0.001 0.000 0.183 50 N C 1.741 177.162 175.510 -0.148 0.000 1.016 50 N CA 1.434 54.574 53.050 0.150 0.000 0.866 50 N CB -0.657 38.032 38.487 0.338 0.000 0.980 50 N HN 0.546 nan 8.380 nan 0.000 0.430 51 N N 1.175 119.558 118.700 -0.528 0.000 2.084 51 N HA -0.077 4.662 4.740 -0.001 0.000 0.190 51 N C 1.251 176.578 175.510 -0.304 0.000 1.030 51 N CA 1.325 53.792 53.050 -0.972 0.000 0.849 51 N CB 0.082 38.159 38.487 -0.683 0.000 1.012 51 N HN 0.183 nan 8.380 nan 0.000 0.423 52 K N -1.188 119.159 120.400 -0.088 0.000 2.155 52 K HA -0.064 4.256 4.320 -0.001 0.000 0.203 52 K C 1.810 178.511 176.600 0.168 0.000 1.052 52 K CA 0.642 56.955 56.287 0.044 0.000 0.948 52 K CB -0.213 32.302 32.500 0.025 0.000 0.728 52 K HN 0.193 nan 8.250 nan 0.000 0.448 53 F N 2.440 122.416 119.950 0.044 0.000 2.113 53 F HA -0.227 4.300 4.527 -0.001 0.000 0.297 53 F C 2.170 178.084 175.800 0.189 0.000 1.103 53 F CA 1.560 59.633 58.000 0.122 0.000 1.248 53 F CB -0.172 38.896 39.000 0.114 0.000 0.999 53 F HN 0.024 nan 8.300 nan 0.000 0.475 54 N N -0.674 118.274 118.700 0.413 0.000 2.084 54 N HA -0.311 4.429 4.740 -0.001 0.000 0.190 54 N C 1.921 177.549 175.510 0.197 0.000 1.030 54 N CA 1.856 55.108 53.050 0.336 0.000 0.849 54 N CB -0.728 37.939 38.487 0.299 0.000 1.012 54 N HN 0.448 nan 8.380 nan 0.000 0.423 55 Y N -0.154 120.181 120.300 0.058 0.000 2.128 55 Y HA -0.204 4.346 4.550 -0.001 0.000 0.284 55 Y C 2.071 177.979 175.900 0.014 0.000 1.154 55 Y CA 1.880 59.993 58.100 0.022 0.000 1.149 55 Y CB -0.816 37.643 38.460 -0.000 0.000 0.976 55 Y HN 0.185 nan 8.280 nan 0.000 0.505 56 F N 0.070 119.982 119.950 -0.063 0.000 2.069 56 F HA -0.251 4.275 4.527 -0.001 0.000 0.298 56 F C 1.944 177.562 175.800 -0.303 0.000 1.113 56 F CA 1.894 59.772 58.000 -0.204 0.000 1.214 56 F CB -0.720 38.145 39.000 -0.225 0.000 0.978 56 F HN 0.060 nan 8.300 nan 0.000 0.474 57 I N 0.280 120.719 120.570 -0.219 0.000 2.179 57 I HA -0.338 3.831 4.170 -0.001 0.000 0.242 57 I C 2.531 178.423 176.117 -0.375 0.000 1.088 57 I CA 1.604 62.687 61.300 -0.362 0.000 1.357 57 I CB -0.729 37.149 38.000 -0.204 0.000 1.051 57 I HN 0.181 nan 8.210 nan 0.000 0.409 58 M N -0.954 118.496 119.600 -0.250 0.000 2.213 58 M HA -0.207 4.273 4.480 -0.001 0.000 0.263 58 M C 2.512 178.613 176.300 -0.331 0.000 1.062 58 M CA 1.520 56.683 55.300 -0.229 0.000 1.105 58 M CB -0.604 31.916 32.600 -0.133 0.000 1.385 58 M HN 0.284 nan 8.290 nan 0.000 0.417 59 S N 0.403 115.806 115.700 -0.496 0.000 2.368 59 S HA -0.120 4.350 4.470 -0.001 0.000 0.225 59 S C 1.944 176.283 174.600 -0.436 0.000 1.030 59 S CA 1.177 59.062 58.200 -0.526 0.000 0.999 59 S CB 0.017 62.796 63.200 -0.702 0.000 0.844 59 S HN 0.300 nan 8.310 nan 0.000 0.459 60 K N 1.006 121.087 120.400 -0.533 0.000 2.097 60 K HA 0.077 4.396 4.320 -0.001 0.000 0.205 60 K C 2.099 178.510 176.600 -0.315 0.000 1.050 60 K CA 0.833 56.840 56.287 -0.468 0.000 0.938 60 K CB -0.667 31.472 32.500 -0.603 0.000 0.718 60 K HN 0.436 nan 8.250 nan 0.000 0.442 61 L N 0.397 121.447 121.223 -0.288 0.000 2.056 61 L HA -0.109 4.230 4.340 -0.001 0.000 0.207 61 L C 2.567 179.357 176.870 -0.134 0.000 1.078 61 L CA 1.071 55.799 54.840 -0.187 0.000 0.749 61 L CB -0.658 41.306 42.059 -0.158 0.000 0.901 61 L HN 0.070 nan 8.230 nan 0.000 0.433 62 A N 0.181 122.910 122.820 -0.152 0.000 1.940 62 A HA -0.224 4.096 4.320 -0.001 0.000 0.219 62 A C 2.135 179.657 177.584 -0.103 0.000 1.176 62 A CA 1.675 53.645 52.037 -0.112 0.000 0.631 62 A CB -0.434 18.487 19.000 -0.133 0.000 0.814 62 A HN 0.471 nan 8.150 nan 0.000 0.446 63 E N -0.383 119.734 120.200 -0.139 0.000 2.204 63 E HA -0.043 4.306 4.350 -0.001 0.000 0.194 63 E C 1.928 178.474 176.600 -0.090 0.000 0.989 63 E CA 0.746 57.076 56.400 -0.117 0.000 0.824 63 E CB -0.211 29.400 29.700 -0.149 0.000 0.756 63 E HN 0.626 nan 8.360 nan 0.000 0.477 64 A N 0.132 122.897 122.820 -0.093 0.000 2.238 64 A HA 0.250 4.569 4.320 -0.001 0.000 0.208 64 A C 1.713 179.277 177.584 -0.033 0.000 1.177 64 A CA 0.862 52.861 52.037 -0.064 0.000 0.804 64 A CB -0.083 18.876 19.000 -0.070 0.000 0.823 64 A HN 0.339 nan 8.150 nan 0.000 0.482 65 G N -1.156 107.625 108.800 -0.031 0.000 2.179 65 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.220 65 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.220 65 G C 0.081 174.989 174.900 0.012 0.000 0.990 65 G CA -0.025 45.071 45.100 -0.008 0.000 0.646 65 G HN 0.396 nan 8.290 nan 0.000 0.517 66 I N 3.667 124.244 120.570 0.011 0.000 2.379 66 I HA 0.260 4.429 4.170 -0.001 0.000 0.290 66 I C -1.531 174.612 176.117 0.043 0.000 1.063 66 I CA -1.987 59.343 61.300 0.050 0.000 1.351 66 I CB 1.115 39.151 38.000 0.061 0.000 1.410 66 I HN -0.047 nan 8.210 nan 0.000 0.505 67 P HA 0.083 nan 4.420 nan 0.000 0.271 67 P C -0.409 176.931 177.300 0.066 0.000 1.226 67 P CA -0.028 63.108 63.100 0.061 0.000 0.765 67 P CB 0.821 32.572 31.700 0.085 0.000 0.835 68 T N -0.529 114.033 114.554 0.014 0.000 2.926 68 T HA 0.245 4.594 4.350 -0.001 0.000 0.289 68 T C 1.283 175.965 174.700 -0.031 0.000 1.054 68 T CA -0.613 61.486 62.100 -0.001 0.000 1.015 68 T CB 1.617 70.465 68.868 -0.033 0.000 1.167 68 T HN 0.477 nan 8.240 nan 0.000 0.526 69 Q N 0.341 120.126 119.800 -0.025 0.000 2.311 69 Q HA 0.075 4.414 4.340 -0.001 0.000 0.203 69 Q C 0.724 176.700 176.000 -0.040 0.000 0.954 69 Q CA 0.103 55.876 55.803 -0.050 0.000 0.885 69 Q CB -0.324 28.413 28.738 -0.002 0.000 0.963 69 Q HN 0.606 nan 8.270 nan 0.000 0.471 70 M N 1.984 121.578 119.600 -0.009 0.000 2.260 70 M HA -0.042 4.438 4.480 -0.001 0.000 0.348 70 M C 0.272 176.589 176.300 0.027 0.000 1.342 70 M CA 0.490 55.808 55.300 0.030 0.000 1.040 70 M CB 0.852 33.467 32.600 0.025 0.000 1.810 70 M HN 0.122 nan 8.290 nan 0.000 0.453 71 E N 3.925 124.161 120.200 0.060 0.000 2.307 71 E HA 0.316 4.665 4.350 -0.001 0.000 0.192 71 E C -0.102 176.561 176.600 0.104 0.000 0.967 71 E CA 0.535 56.966 56.400 0.051 0.000 1.042 71 E CB 0.357 30.074 29.700 0.028 0.000 1.126 71 E HN 0.784 nan 8.360 nan 0.000 0.484 72 R N -0.655 119.904 120.500 0.099 0.000 2.741 72 R HA 0.419 4.758 4.340 -0.001 0.000 0.276 72 R C -1.232 175.062 176.300 -0.011 0.000 1.028 72 R CA -0.658 55.482 56.100 0.066 0.000 0.865 72 R CB 0.259 30.563 30.300 0.007 0.000 1.268 72 R HN -0.069 nan 8.270 nan 0.000 0.475 73 L N 2.129 123.251 121.223 -0.170 0.000 2.350 73 L HA 0.339 4.678 4.340 -0.001 0.000 0.275 73 L C 0.819 177.624 176.870 -0.108 0.000 1.099 73 L CA -0.587 54.154 54.840 -0.163 0.000 0.808 73 L CB 1.318 43.189 42.059 -0.313 0.000 1.149 73 L HN 0.625 nan 8.230 nan 0.000 0.442 74 L N 1.379 122.564 121.223 -0.063 0.000 2.515 74 L HA 0.137 4.476 4.340 -0.001 0.000 0.223 74 L C 0.810 177.647 176.870 -0.055 0.000 1.079 74 L CA 0.230 55.040 54.840 -0.051 0.000 0.857 74 L CB 0.317 42.357 42.059 -0.032 0.000 1.050 74 L HN 0.828 nan 8.230 nan 0.000 0.476 75 S N -3.185 112.481 115.700 -0.057 0.000 2.755 75 S HA 0.199 4.669 4.470 -0.001 0.000 0.286 75 S C -0.132 174.434 174.600 -0.056 0.000 1.207 75 S CA -0.670 57.499 58.200 -0.051 0.000 0.892 75 S CB 0.799 63.978 63.200 -0.034 0.000 1.240 75 S HN -0.093 nan 8.310 nan 0.000 0.525 76 D N 1.525 121.900 120.400 -0.041 0.000 2.178 76 D HA 0.004 4.643 4.640 -0.001 0.000 0.201 76 D C 1.723 178.000 176.300 -0.039 0.000 0.980 76 D CA 2.244 56.220 54.000 -0.041 0.000 0.842 76 D CB -0.297 40.491 40.800 -0.020 0.000 0.948 76 D HN 0.794 nan 8.370 nan 0.000 0.472 77 T N -3.116 111.435 114.554 -0.005 0.000 3.003 77 T HA 0.226 4.576 4.350 -0.001 0.000 0.261 77 T C 0.536 175.302 174.700 0.111 0.000 1.003 77 T CA -0.399 61.728 62.100 0.046 0.000 0.917 77 T CB 0.834 69.757 68.868 0.092 0.000 1.084 77 T HN -0.086 nan 8.240 nan 0.000 0.522 78 E N 0.808 121.045 120.200 0.061 0.000 2.244 78 E HA 0.641 4.990 4.350 -0.001 0.000 0.266 78 E C -0.780 175.859 176.600 0.065 0.000 0.914 78 E CA -1.171 55.291 56.400 0.105 0.000 0.794 78 E CB 2.053 31.783 29.700 0.049 0.000 1.210 78 E HN 0.551 nan 8.360 nan 0.000 0.414 79 C N 0.453 119.828 119.300 0.125 0.000 2.985 79 C HA 0.691 5.150 4.460 -0.001 0.000 0.314 79 C C -1.066 173.986 174.990 0.103 0.000 1.215 79 C CA -1.173 57.904 59.018 0.098 0.000 1.414 79 C CB -0.073 27.754 27.740 0.145 0.000 1.842 79 C HN 0.763 nan 8.230 nan 0.000 0.477 80 L N 4.267 125.532 121.223 0.070 0.000 2.276 80 L HA 0.803 5.143 4.340 -0.001 0.000 0.286 80 L C 0.160 177.069 176.870 0.065 0.000 1.061 80 L CA 0.308 55.183 54.840 0.059 0.000 0.807 80 L CB 1.191 43.271 42.059 0.035 0.000 1.177 80 L HN 1.074 nan 8.230 nan 0.000 0.429 81 V N 1.634 121.583 119.914 0.058 0.000 3.078 81 V HA 0.608 4.728 4.120 -0.001 0.000 0.311 81 V C -0.400 175.699 176.094 0.007 0.000 1.138 81 V CA -1.272 61.050 62.300 0.037 0.000 1.007 81 V CB 1.668 33.527 31.823 0.061 0.000 1.045 81 V HN 0.695 nan 8.190 nan 0.000 0.432 82 K N 1.623 121.987 120.400 -0.059 0.000 2.382 82 K HA 0.232 4.552 4.320 -0.001 0.000 0.275 82 K C -0.090 176.525 176.600 0.024 0.000 1.009 82 K CA -0.231 55.989 56.287 -0.111 0.000 0.970 82 K CB 0.686 32.899 32.500 -0.478 0.000 0.934 82 K HN 0.744 nan 8.250 nan 0.000 0.479 83 K N 4.234 124.713 120.400 0.131 0.000 2.349 83 K HA 0.131 4.450 4.320 -0.001 0.000 0.288 83 K C -0.831 175.908 176.600 0.231 0.000 1.058 83 K CA -0.097 56.286 56.287 0.161 0.000 0.953 83 K CB 0.298 32.896 32.500 0.163 0.000 0.997 83 K HN 0.438 nan 8.250 nan 0.000 0.477 84 L N 3.012 124.344 121.223 0.182 0.000 2.342 84 L HA 0.242 4.581 4.340 -0.001 0.000 0.271 84 L C -0.315 176.656 176.870 0.169 0.000 1.008 84 L CA -1.072 53.889 54.840 0.202 0.000 0.818 84 L CB 1.704 43.864 42.059 0.168 0.000 1.296 84 L HN 0.646 nan 8.230 nan 0.000 0.427 85 D N 3.678 124.174 120.400 0.160 0.000 2.483 85 D HA 0.178 4.817 4.640 -0.001 0.000 0.220 85 D C -0.016 176.363 176.300 0.131 0.000 1.173 85 D CA -0.372 53.706 54.000 0.128 0.000 0.964 85 D CB 0.445 41.310 40.800 0.109 0.000 1.046 85 D HN 0.156 nan 8.370 nan 0.000 0.517 86 M N 2.336 122.009 119.600 0.122 0.000 2.248 86 M HA 0.060 4.539 4.480 -0.001 0.000 0.345 86 M C -0.110 176.250 176.300 0.101 0.000 1.243 86 M CA -0.244 55.124 55.300 0.114 0.000 1.090 86 M CB 0.851 33.505 32.600 0.090 0.000 1.683 86 M HN 0.041 nan 8.290 nan 0.000 0.450 87 V N 7.213 127.203 119.914 0.126 0.000 2.408 87 V HA 0.144 4.264 4.120 -0.001 0.000 0.267 87 V C -1.352 174.773 176.094 0.050 0.000 1.047 87 V CA -1.003 61.369 62.300 0.121 0.000 0.937 87 V CB 0.873 32.800 31.823 0.174 0.000 0.999 87 V HN 0.662 nan 8.190 nan 0.000 0.472 88 P HA 0.072 nan 4.420 nan 0.000 0.277 88 P C -0.423 176.733 177.300 -0.241 0.000 1.617 88 P CA 0.333 63.334 63.100 -0.166 0.000 0.829 88 P CB 0.039 31.583 31.700 -0.259 0.000 1.774 89 V N 0.186 120.047 119.914 -0.088 0.000 2.531 89 V HA 0.249 4.368 4.120 -0.001 0.000 0.301 89 V C 0.271 176.400 176.094 0.058 0.000 1.034 89 V CA -0.790 61.482 62.300 -0.047 0.000 0.865 89 V CB 2.488 34.339 31.823 0.047 0.000 0.995 89 V HN 0.052 nan 8.190 nan 0.000 0.424 90 E N 2.643 122.884 120.200 0.069 0.000 2.259 90 E HA 0.361 4.710 4.350 -0.001 0.000 0.281 90 E C -1.027 175.645 176.600 0.121 0.000 1.027 90 E CA -0.444 56.011 56.400 0.092 0.000 0.838 90 E CB 1.377 31.116 29.700 0.065 0.000 1.066 90 E HN 0.634 nan 8.360 nan 0.000 0.401 91 C N 3.730 123.081 119.300 0.085 0.000 2.255 91 C HA 0.398 4.858 4.460 -0.001 0.000 0.326 91 C C 0.069 174.857 174.990 -0.337 0.000 1.258 91 C CA -0.723 58.263 59.018 -0.053 0.000 1.676 91 C CB -0.273 27.598 27.740 0.218 0.000 2.314 91 C HN 0.450 nan 8.230 nan 0.000 0.509 92 V N 4.832 124.403 119.914 -0.570 0.000 2.540 92 V HA 0.539 4.659 4.120 -0.001 0.000 0.302 92 V C -0.214 175.343 176.094 -0.894 0.000 1.035 92 V CA -0.386 61.560 62.300 -0.590 0.000 0.873 92 V CB 1.872 33.603 31.823 -0.154 0.000 0.992 92 V HN 0.653 nan 8.190 nan 0.000 0.428 93 V N 5.991 125.332 119.914 -0.954 0.000 2.555 93 V HA 0.584 4.703 4.120 -0.001 0.000 0.302 93 V C -0.173 175.670 176.094 -0.418 0.000 1.038 93 V CA -0.744 61.133 62.300 -0.706 0.000 0.887 93 V CB 2.101 33.508 31.823 -0.694 0.000 0.991 93 V HN 0.841 nan 8.190 nan 0.000 0.434 94 R N 3.590 123.977 120.500 -0.189 0.000 2.439 94 R HA 0.469 4.809 4.340 -0.001 0.000 0.310 94 R C 0.045 176.327 176.300 -0.029 0.000 0.955 94 R CA -0.619 55.417 56.100 -0.107 0.000 0.853 94 R CB 1.314 31.568 30.300 -0.077 0.000 1.171 94 R HN 0.597 nan 8.270 nan 0.000 0.449 95 N N 1.858 120.540 118.700 -0.031 0.000 2.415 95 N HA 0.073 4.812 4.740 -0.001 0.000 0.174 95 N C -0.080 175.411 175.510 -0.031 0.000 1.048 95 N CA 0.699 53.750 53.050 0.001 0.000 0.895 95 N CB 0.642 39.139 38.487 0.017 0.000 1.036 95 N HN 0.367 nan 8.380 nan 0.000 0.449 96 R N -0.227 120.218 120.500 -0.093 0.000 2.771 96 R HA 0.581 4.920 4.340 -0.001 0.000 0.274 96 R C -1.046 175.212 176.300 -0.069 0.000 0.987 96 R CA -0.790 55.260 56.100 -0.083 0.000 0.908 96 R CB 1.834 32.035 30.300 -0.165 0.000 1.213 96 R HN -0.081 nan 8.270 nan 0.000 0.468 97 A N 1.260 124.085 122.820 0.009 0.000 2.492 97 A HA 0.593 4.912 4.320 -0.001 0.000 0.254 97 A C -0.297 177.331 177.584 0.074 0.000 1.091 97 A CA 0.443 52.502 52.037 0.037 0.000 0.768 97 A CB 0.163 19.200 19.000 0.061 0.000 1.028 97 A HN 0.821 nan 8.150 nan 0.000 0.498 98 A N 1.800 124.649 122.820 0.048 0.000 2.540 98 A HA 0.822 5.141 4.320 -0.001 0.000 0.291 98 A C 0.731 178.339 177.584 0.041 0.000 1.083 98 A CA 0.255 52.345 52.037 0.087 0.000 0.650 98 A CB -0.232 18.827 19.000 0.098 0.000 1.292 98 A HN 2.753 nan 8.150 nan 0.000 0.435 99 G N 0.663 109.491 108.800 0.047 0.000 2.652 99 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.318 99 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.318 99 G C 1.645 176.543 174.900 -0.003 0.000 1.295 99 G CA 2.384 47.487 45.100 0.005 0.000 0.999 99 G HN 2.474 nan 8.290 nan 0.000 0.548 100 S N -0.330 115.357 115.700 -0.023 0.000 2.419 100 S HA -0.049 4.420 4.470 -0.001 0.000 0.235 100 S C 2.454 177.073 174.600 0.032 0.000 1.019 100 S CA 2.223 60.421 58.200 -0.004 0.000 0.982 100 S CB -0.170 63.022 63.200 -0.012 0.000 0.789 100 S HN 1.381 nan 8.310 nan 0.000 0.490 101 L N 1.404 122.649 121.223 0.037 0.000 2.056 101 L HA 0.068 4.407 4.340 -0.001 0.000 0.207 101 L C 2.485 179.375 176.870 0.033 0.000 1.078 101 L CA 1.317 56.181 54.840 0.041 0.000 0.749 101 L CB -0.499 41.580 42.059 0.033 0.000 0.901 101 L HN 0.230 nan 8.230 nan 0.000 0.433 102 V N -0.379 119.554 119.914 0.032 0.000 2.307 102 V HA -0.229 3.891 4.120 -0.001 0.000 0.245 102 V C 2.668 178.774 176.094 0.021 0.000 1.045 102 V CA 1.607 63.927 62.300 0.032 0.000 1.024 102 V CB -0.700 31.147 31.823 0.041 0.000 0.651 102 V HN 0.372 nan 8.190 nan 0.000 0.449 103 K N -0.015 120.393 120.400 0.013 0.000 2.097 103 K HA -0.140 4.179 4.320 -0.001 0.000 0.206 103 K C 2.281 178.887 176.600 0.010 0.000 1.049 103 K CA 1.356 57.645 56.287 0.004 0.000 0.933 103 K CB -0.335 32.159 32.500 -0.009 0.000 0.717 103 K HN 0.304 nan 8.250 nan 0.000 0.442 104 R N 0.416 120.927 120.500 0.019 0.000 2.073 104 R HA 0.072 4.411 4.340 -0.001 0.000 0.229 104 R C 2.127 178.441 176.300 0.023 0.000 1.120 104 R CA 0.924 57.040 56.100 0.025 0.000 0.967 104 R CB 0.062 30.386 30.300 0.041 0.000 0.862 104 R HN 0.070 nan 8.270 nan 0.000 0.436 105 L N -1.722 119.515 121.223 0.024 0.000 2.556 105 L HA 0.327 4.666 4.340 -0.001 0.000 0.226 105 L C 0.948 177.829 176.870 0.020 0.000 1.089 105 L CA 0.389 55.242 54.840 0.022 0.000 0.864 105 L CB 0.650 42.724 42.059 0.024 0.000 1.067 105 L HN 0.540 nan 8.230 nan 0.000 0.477 106 G N 1.817 110.628 108.800 0.019 0.000 2.147 106 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.244 106 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.244 106 G C 0.035 174.948 174.900 0.021 0.000 1.005 106 G CA 0.326 45.437 45.100 0.017 0.000 0.713 106 G HN 0.249 nan 8.290 nan 0.000 0.515 107 I N 0.448 121.034 120.570 0.026 0.000 2.638 107 I HA 0.619 4.789 4.170 -0.001 0.000 0.286 107 I C 0.618 176.757 176.117 0.037 0.000 1.088 107 I CA -1.457 59.862 61.300 0.031 0.000 1.397 107 I CB 1.055 39.075 38.000 0.034 0.000 1.414 107 I HN 0.278 nan 8.210 nan 0.000 0.566 108 E N 5.770 125.993 120.200 0.039 0.000 2.366 108 E HA 0.011 4.361 4.350 -0.001 0.000 0.266 108 E C -0.299 176.342 176.600 0.068 0.000 1.015 108 E CA 0.040 56.466 56.400 0.044 0.000 0.906 108 E CB 0.330 30.054 29.700 0.040 0.000 0.979 108 E HN 0.617 nan 8.360 nan 0.000 0.443 109 E N 3.355 123.602 120.200 0.078 0.000 2.414 109 E HA 0.115 4.464 4.350 -0.001 0.000 0.263 109 E C 0.612 177.325 176.600 0.188 0.000 1.000 109 E CA 0.900 57.382 56.400 0.137 0.000 0.914 109 E CB 0.112 29.887 29.700 0.125 0.000 0.948 109 E HN 0.838 nan 8.360 nan 0.000 0.444 110 G N 4.333 113.320 108.800 0.312 0.000 2.213 110 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.236 110 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.236 110 G C 0.276 175.298 174.900 0.202 0.000 0.991 110 G CA 0.008 45.334 45.100 0.376 0.000 0.629 110 G HN 0.526 nan 8.290 nan 0.000 0.517 111 I N 2.049 122.696 120.570 0.128 0.000 2.710 111 I HA 0.139 4.308 4.170 -0.001 0.000 0.286 111 I C 0.903 177.060 176.117 0.067 0.000 1.181 111 I CA 0.184 61.535 61.300 0.084 0.000 1.430 111 I CB 0.241 38.278 38.000 0.062 0.000 1.367 111 I HN 0.274 nan 8.210 nan 0.000 0.577 112 E N 6.067 126.302 120.200 0.059 0.000 2.289 112 E HA 0.312 4.662 4.350 -0.001 0.000 0.278 112 E C -0.824 175.799 176.600 0.037 0.000 1.032 112 E CA -0.444 55.982 56.400 0.044 0.000 0.854 112 E CB 1.023 30.752 29.700 0.047 0.000 1.046 112 E HN 0.364 nan 8.360 nan 0.000 0.409 113 L N 4.151 125.393 121.223 0.032 0.000 2.265 113 L HA 0.355 4.694 4.340 -0.001 0.000 0.289 113 L C -0.271 176.625 176.870 0.044 0.000 1.033 113 L CA -0.569 54.293 54.840 0.037 0.000 0.814 113 L CB 0.489 42.569 42.059 0.034 0.000 1.203 113 L HN 0.366 nan 8.230 nan 0.000 0.423 114 N N 4.521 123.245 118.700 0.040 0.000 2.504 114 N HA 0.441 5.180 4.740 -0.001 0.000 0.280 114 N C -2.240 173.288 175.510 0.031 0.000 1.052 114 N CA -0.805 52.266 53.050 0.036 0.000 0.887 114 N CB 2.175 40.680 38.487 0.030 0.000 1.323 114 N HN 0.472 nan 8.380 nan 0.000 0.509 115 P HA 0.400 nan 4.420 nan 0.000 0.275 115 P C -2.713 174.632 177.300 0.074 0.000 1.266 115 P CA -0.864 62.258 63.100 0.037 0.000 0.793 115 P CB -0.102 31.602 31.700 0.007 0.000 1.074 116 P HA 0.129 nan 4.420 nan 0.000 0.270 116 P C -0.188 177.226 177.300 0.191 0.000 1.223 116 P CA 0.047 63.237 63.100 0.149 0.000 0.785 116 P CB 0.703 32.527 31.700 0.207 0.000 0.923 117 L N 1.417 122.716 121.223 0.127 0.000 2.421 117 L HA 0.443 4.783 4.340 -0.001 0.000 0.263 117 L C 0.353 177.303 176.870 0.133 0.000 1.122 117 L CA -0.567 54.348 54.840 0.124 0.000 0.804 117 L CB 0.213 42.302 42.059 0.050 0.000 1.150 117 L HN 0.341 nan 8.230 nan 0.000 0.457 118 F N 0.693 120.635 119.950 -0.013 0.000 2.536 118 F HA 0.377 4.903 4.527 -0.001 0.000 0.322 118 F C -0.836 174.885 175.800 -0.131 0.000 1.144 118 F CA -0.695 57.239 58.000 -0.110 0.000 0.924 118 F CB 1.380 40.314 39.000 -0.110 0.000 1.181 118 F HN 0.354 nan 8.300 nan 0.000 0.438 119 D N 6.105 126.344 120.400 -0.268 0.000 2.350 119 D HA 0.511 5.150 4.640 -0.001 0.000 0.245 119 D C -0.883 175.221 176.300 -0.327 0.000 1.036 119 D CA -0.145 53.677 54.000 -0.297 0.000 0.848 119 D CB 2.779 43.347 40.800 -0.387 0.000 1.307 119 D HN 0.452 nan 8.370 nan 0.000 0.469 120 L N 2.020 123.014 121.223 -0.382 0.000 2.341 120 L HA 0.525 4.865 4.340 -0.001 0.000 0.278 120 L C -0.876 175.696 176.870 -0.496 0.000 1.005 120 L CA -0.736 53.980 54.840 -0.208 0.000 0.818 120 L CB 1.008 43.058 42.059 -0.015 0.000 1.259 120 L HN 0.207 nan 8.230 nan 0.000 0.418 121 F N 2.700 122.618 119.950 -0.054 0.000 2.565 121 F HA 0.435 4.961 4.527 -0.001 0.000 0.313 121 F C -0.193 175.522 175.800 -0.142 0.000 1.091 121 F CA -0.839 57.108 58.000 -0.089 0.000 0.915 121 F CB 2.049 40.994 39.000 -0.093 0.000 1.208 121 F HN 0.189 nan 8.300 nan 0.000 0.453 122 L N 3.334 124.558 121.223 0.003 0.000 2.349 122 L HA 0.373 4.712 4.340 -0.001 0.000 0.275 122 L C -0.290 176.483 176.870 -0.161 0.000 1.115 122 L CA -0.354 54.336 54.840 -0.250 0.000 0.820 122 L CB 0.606 42.472 42.059 -0.322 0.000 1.135 122 L HN 0.466 nan 8.230 nan 0.000 0.445 123 K N 4.691 124.958 120.400 -0.222 0.000 2.278 123 K HA 0.188 4.508 4.320 -0.001 0.000 0.289 123 K C -0.542 175.962 176.600 -0.160 0.000 1.080 123 K CA 0.060 56.254 56.287 -0.155 0.000 0.934 123 K CB -0.132 32.280 32.500 -0.147 0.000 1.093 123 K HN 0.498 nan 8.250 nan 0.000 0.459 124 N N 3.550 122.178 118.700 -0.120 0.000 2.793 124 N HA 0.022 4.762 4.740 -0.001 0.000 0.251 124 N C -0.440 175.005 175.510 -0.107 0.000 1.308 124 N CA -0.163 52.819 53.050 -0.113 0.000 0.781 124 N CB 0.872 39.297 38.487 -0.104 0.000 1.439 124 N HN 0.365 nan 8.380 nan 0.000 0.562 125 D N 1.879 122.212 120.400 -0.112 0.000 2.104 125 D HA -0.128 4.511 4.640 -0.001 0.000 0.194 125 D C 1.752 177.919 176.300 -0.221 0.000 0.994 125 D CA 1.483 55.406 54.000 -0.127 0.000 0.830 125 D CB 0.055 40.796 40.800 -0.098 0.000 0.959 125 D HN 0.673 nan 8.370 nan 0.000 0.452 126 A N 0.892 123.601 122.820 -0.185 0.000 1.917 126 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 126 A C 1.890 179.304 177.584 -0.283 0.000 1.182 126 A CA 1.530 53.440 52.037 -0.211 0.000 0.633 126 A CB -0.293 18.631 19.000 -0.126 0.000 0.819 126 A HN 0.130 nan 8.150 nan 0.000 0.448 127 M N -0.814 118.669 119.600 -0.195 0.000 2.453 127 M HA 0.160 4.639 4.480 -0.001 0.000 0.239 127 M C -0.243 176.038 176.300 -0.031 0.000 1.151 127 M CA -0.177 55.056 55.300 -0.112 0.000 0.989 127 M CB -1.072 31.509 32.600 -0.033 0.000 1.548 127 M HN 0.543 nan 8.290 nan 0.000 0.479 128 H N 0.895 119.946 119.070 -0.032 0.000 2.770 128 H HA -0.149 4.406 4.556 -0.001 0.000 0.309 128 H C -0.654 174.639 175.328 -0.058 0.000 1.206 128 H CA 0.773 56.793 56.048 -0.047 0.000 1.147 128 H CB -1.832 27.908 29.762 -0.036 0.000 1.422 128 H HN 0.381 nan 8.280 nan 0.000 0.420 129 D N -1.417 118.994 120.400 0.019 0.000 2.904 129 D HA -0.126 4.514 4.640 -0.001 0.000 0.231 129 D C -1.984 174.390 176.300 0.125 0.000 1.185 129 D CA 0.898 54.901 54.000 0.006 0.000 0.783 129 D CB -0.247 40.487 40.800 -0.110 0.000 0.961 129 D HN 0.402 nan 8.370 nan 0.000 0.409 130 P HA -0.054 nan 4.420 nan 0.000 0.268 130 P C 0.511 177.932 177.300 0.201 0.000 1.204 130 P CA -0.327 62.872 63.100 0.165 0.000 0.768 130 P CB 0.687 32.454 31.700 0.112 0.000 0.842 131 M N 4.270 123.975 119.600 0.175 0.000 2.245 131 M HA 0.199 4.679 4.480 -0.001 0.000 0.344 131 M C -0.191 175.973 176.300 -0.227 0.000 1.170 131 M CA 0.279 55.513 55.300 -0.111 0.000 1.135 131 M CB 0.299 32.795 32.600 -0.174 0.000 1.574 131 M HN 0.295 nan 8.290 nan 0.000 0.452 132 V N 2.006 121.701 119.914 -0.365 0.000 3.105 132 V HA 0.806 4.925 4.120 -0.001 0.000 0.311 132 V C -1.227 174.560 176.094 -0.512 0.000 1.282 132 V CA -0.694 61.214 62.300 -0.652 0.000 1.065 132 V CB 1.968 33.693 31.823 -0.163 0.000 1.136 132 V HN 1.079 nan 8.190 nan 0.000 0.469 133 N N -2.556 115.870 118.700 -0.458 0.000 3.204 133 N HA 0.376 5.115 4.740 -0.001 0.000 0.285 133 N C 0.302 175.875 175.510 0.106 0.000 1.536 133 N CA -0.292 52.695 53.050 -0.104 0.000 0.832 133 N CB 0.862 39.309 38.487 -0.066 0.000 1.645 133 N HN 0.628 nan 8.380 nan 0.000 0.586 134 E N -0.372 119.881 120.200 0.090 0.000 2.118 134 E HA -0.226 4.124 4.350 -0.001 0.000 0.195 134 E C 1.312 177.985 176.600 0.122 0.000 0.992 134 E CA 2.039 58.499 56.400 0.099 0.000 0.804 134 E CB -0.218 29.505 29.700 0.038 0.000 0.741 134 E HN 0.692 nan 8.360 nan 0.000 0.458 135 S N 0.142 115.930 115.700 0.146 0.000 2.399 135 S HA -0.185 4.285 4.470 -0.001 0.000 0.231 135 S C 1.910 176.536 174.600 0.045 0.000 1.022 135 S CA 0.778 59.024 58.200 0.077 0.000 0.983 135 S CB -0.650 62.589 63.200 0.064 0.000 0.803 135 S HN 0.347 nan 8.310 nan 0.000 0.480 136 Y N 1.102 121.382 120.300 -0.034 0.000 2.200 136 Y HA -0.128 4.422 4.550 -0.001 0.000 0.290 136 Y C 3.037 178.765 175.900 -0.288 0.000 1.137 136 Y CA 0.877 58.940 58.100 -0.061 0.000 1.163 136 Y CB -0.639 37.977 38.460 0.259 0.000 0.988 136 Y HN 0.376 nan 8.280 nan 0.000 0.518 137 C N -0.460 118.926 119.300 0.144 0.000 2.422 137 C HA -0.157 4.302 4.460 -0.001 0.000 0.279 137 C C 2.609 177.558 174.990 -0.067 0.000 1.305 137 C CA 1.325 60.426 59.018 0.139 0.000 1.757 137 C CB -0.745 27.166 27.740 0.286 0.000 1.962 137 C HN 0.529 nan 8.230 nan 0.000 0.499 138 E N 1.055 121.196 120.200 -0.098 0.000 2.051 138 E HA -0.111 4.238 4.350 -0.001 0.000 0.189 138 E C 2.118 178.558 176.600 -0.266 0.000 0.979 138 E CA 1.809 58.128 56.400 -0.136 0.000 0.803 138 E CB -0.485 29.153 29.700 -0.103 0.000 0.761 138 E HN 0.461 nan 8.360 nan 0.000 0.451 139 T N -0.232 114.068 114.554 -0.423 0.000 2.788 139 T HA -0.109 4.240 4.350 -0.001 0.000 0.268 139 T C 0.963 175.182 174.700 -0.802 0.000 1.044 139 T CA 1.423 63.127 62.100 -0.660 0.000 1.139 139 T CB -0.322 67.982 68.868 -0.940 0.000 0.867 139 T HN 0.179 nan 8.240 nan 0.000 0.454 140 F N 0.333 119.939 119.950 -0.573 0.000 2.693 140 F HA 0.386 4.913 4.527 -0.001 0.000 0.303 140 F C 1.727 177.210 175.800 -0.529 0.000 1.097 140 F CA -0.344 57.252 58.000 -0.674 0.000 1.330 140 F CB 0.014 38.282 39.000 -1.221 0.000 1.067 140 F HN 0.219 nan 8.300 nan 0.000 0.565 141 G N 0.079 108.735 108.800 -0.238 0.000 2.283 141 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.280 141 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.280 141 G C 0.760 175.734 174.900 0.123 0.000 1.029 141 G CA 0.361 45.433 45.100 -0.047 0.000 0.840 141 G HN 0.429 nan 8.290 nan 0.000 0.505 142 W N -1.595 119.787 121.300 0.136 0.000 2.436 142 W HA 0.474 5.134 4.660 -0.001 0.000 0.284 142 W C 1.126 177.701 176.519 0.092 0.000 1.225 142 W CA 0.767 58.183 57.345 0.119 0.000 1.271 142 W CB -0.150 29.395 29.460 0.143 0.000 1.114 142 W HN 0.616 nan 8.180 nan 0.000 0.559 143 V N 0.072 120.156 119.914 0.284 0.000 3.036 143 V HA 0.220 4.340 4.120 -0.001 0.000 0.280 143 V C 0.021 176.180 176.094 0.110 0.000 1.497 143 V CA -0.808 61.599 62.300 0.180 0.000 0.982 143 V CB 1.253 33.188 31.823 0.186 0.000 1.171 143 V HN -0.015 nan 8.190 nan 0.000 0.444 144 S N 5.109 120.851 115.700 0.070 0.000 2.596 144 S HA 0.291 4.760 4.470 -0.001 0.000 0.260 144 S C 0.945 175.561 174.600 0.027 0.000 1.336 144 S CA 0.432 58.654 58.200 0.036 0.000 0.993 144 S CB 0.833 64.049 63.200 0.026 0.000 0.923 144 S HN 0.868 nan 8.310 nan 0.000 0.567 145 K N 0.557 120.962 120.400 0.008 0.000 2.057 145 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 145 K C 2.263 178.857 176.600 -0.009 0.000 1.049 145 K CA 1.630 57.916 56.287 -0.001 0.000 0.931 145 K CB -0.241 32.252 32.500 -0.011 0.000 0.714 145 K HN 0.798 nan 8.250 nan 0.000 0.440 146 E N 1.212 121.409 120.200 -0.007 0.000 2.047 146 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 146 E C 1.546 178.136 176.600 -0.017 0.000 0.987 146 E CA 1.215 57.608 56.400 -0.011 0.000 0.799 146 E CB 0.045 29.742 29.700 -0.005 0.000 0.752 146 E HN 0.342 nan 8.360 nan 0.000 0.449 147 N N 0.127 118.824 118.700 -0.005 0.000 2.244 147 N HA -0.145 4.595 4.740 -0.001 0.000 0.183 147 N C 1.856 177.341 175.510 -0.042 0.000 1.016 147 N CA 0.429 53.472 53.050 -0.012 0.000 0.866 147 N CB 0.001 38.502 38.487 0.022 0.000 0.980 147 N HN 0.094 nan 8.380 nan 0.000 0.430 148 L N 1.263 122.474 121.223 -0.019 0.000 2.056 148 L HA 0.037 4.377 4.340 -0.001 0.000 0.207 148 L C 2.161 178.980 176.870 -0.085 0.000 1.078 148 L CA 1.257 56.080 54.840 -0.028 0.000 0.749 148 L CB -0.660 41.408 42.059 0.015 0.000 0.901 148 L HN 0.041 nan 8.230 nan 0.000 0.433 149 A N -0.389 122.388 122.820 -0.072 0.000 1.933 149 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 149 A C 2.416 179.943 177.584 -0.095 0.000 1.175 149 A CA 1.665 53.652 52.037 -0.083 0.000 0.628 149 A CB -0.570 18.398 19.000 -0.054 0.000 0.814 149 A HN 0.472 nan 8.150 nan 0.000 0.444 150 R N -0.260 120.181 120.500 -0.099 0.000 2.075 150 R HA 0.031 4.371 4.340 -0.001 0.000 0.232 150 R C 2.003 178.162 176.300 -0.234 0.000 1.126 150 R CA 2.077 58.108 56.100 -0.116 0.000 0.963 150 R CB -0.690 29.556 30.300 -0.091 0.000 0.858 150 R HN 0.533 nan 8.270 nan 0.000 0.435 151 M N 0.245 119.630 119.600 -0.357 0.000 2.108 151 M HA -0.186 4.294 4.480 -0.001 0.000 0.261 151 M C 2.077 178.165 176.300 -0.354 0.000 1.066 151 M CA 1.957 56.823 55.300 -0.723 0.000 1.107 151 M CB -0.208 32.086 32.600 -0.511 0.000 1.356 151 M HN 0.079 nan 8.290 nan 0.000 0.406 152 K N -0.244 120.042 120.400 -0.191 0.000 2.062 152 K HA -0.177 4.142 4.320 -0.001 0.000 0.205 152 K C 1.928 178.537 176.600 0.015 0.000 1.051 152 K CA 1.262 57.425 56.287 -0.207 0.000 0.941 152 K CB -0.204 31.997 32.500 -0.499 0.000 0.719 152 K HN 0.415 nan 8.250 nan 0.000 0.440 153 E N 1.336 121.549 120.200 0.022 0.000 2.051 153 E HA -0.185 4.165 4.350 -0.001 0.000 0.192 153 E C 2.005 178.702 176.600 0.162 0.000 0.991 153 E CA 0.902 57.372 56.400 0.116 0.000 0.799 153 E CB 0.017 29.741 29.700 0.039 0.000 0.748 153 E HN 0.205 nan 8.360 nan 0.000 0.449 154 L N 0.431 121.708 121.223 0.091 0.000 2.093 154 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 154 L C 2.611 179.691 176.870 0.350 0.000 1.085 154 L CA 1.395 56.347 54.840 0.188 0.000 0.755 154 L CB -0.387 41.766 42.059 0.155 0.000 0.904 154 L HN 0.221 nan 8.230 nan 0.000 0.435 155 T N -1.402 113.385 114.554 0.388 0.000 2.777 155 T HA -0.196 4.153 4.350 -0.001 0.000 0.266 155 T C 1.720 176.665 174.700 0.407 0.000 1.040 155 T CA 1.324 63.710 62.100 0.477 0.000 1.141 155 T CB -0.307 68.834 68.868 0.454 0.000 0.868 155 T HN 0.281 nan 8.240 nan 0.000 0.444 156 Y N 1.092 121.611 120.300 0.364 0.000 2.242 156 Y HA -0.045 4.504 4.550 -0.001 0.000 0.291 156 Y C 2.651 178.681 175.900 0.216 0.000 1.137 156 Y CA 0.911 59.180 58.100 0.281 0.000 1.181 156 Y CB 0.021 38.596 38.460 0.191 0.000 0.989 156 Y HN 0.073 nan 8.280 nan 0.000 0.527 157 K N 0.445 121.047 120.400 0.337 0.000 2.026 157 K HA -0.196 4.123 4.320 -0.001 0.000 0.208 157 K C 2.290 178.995 176.600 0.176 0.000 1.048 157 K CA 1.106 57.518 56.287 0.207 0.000 0.929 157 K CB -0.286 32.305 32.500 0.152 0.000 0.713 157 K HN 0.246 nan 8.250 nan 0.000 0.439 158 A N 1.476 124.422 122.820 0.210 0.000 1.908 158 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 158 A C 1.898 179.528 177.584 0.077 0.000 1.181 158 A CA 2.154 54.254 52.037 0.106 0.000 0.627 158 A CB -0.963 18.135 19.000 0.162 0.000 0.818 158 A HN 0.515 nan 8.150 nan 0.000 0.445 159 N N 0.322 119.207 118.700 0.309 0.000 2.069 159 N HA -0.169 4.570 4.740 -0.001 0.000 0.191 159 N C 1.237 176.861 175.510 0.190 0.000 1.031 159 N CA 1.999 55.258 53.050 0.348 0.000 0.852 159 N CB -0.320 38.487 38.487 0.533 0.000 1.018 159 N HN 0.457 nan 8.380 nan 0.000 0.423 160 D N -0.385 120.120 120.400 0.175 0.000 2.104 160 D HA -0.122 4.517 4.640 -0.001 0.000 0.194 160 D C 2.064 178.392 176.300 0.046 0.000 0.994 160 D CA 1.025 55.088 54.000 0.106 0.000 0.830 160 D CB -0.498 40.357 40.800 0.092 0.000 0.959 160 D HN 0.150 nan 8.370 nan 0.000 0.452 161 V N 1.304 121.224 119.914 0.011 0.000 2.307 161 V HA -0.194 3.925 4.120 -0.001 0.000 0.245 161 V C 2.665 178.704 176.094 -0.092 0.000 1.045 161 V CA 1.146 63.414 62.300 -0.054 0.000 1.024 161 V CB -0.478 31.291 31.823 -0.091 0.000 0.651 161 V HN 0.184 nan 8.190 nan 0.000 0.449 162 L N -0.660 120.499 121.223 -0.108 0.000 2.156 162 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 162 L C 2.605 179.541 176.870 0.109 0.000 1.095 162 L CA 1.314 56.094 54.840 -0.100 0.000 0.770 162 L CB -0.670 41.267 42.059 -0.203 0.000 0.914 162 L HN 0.303 nan 8.230 nan 0.000 0.439 163 K N 0.617 121.084 120.400 0.112 0.000 2.032 163 K HA -0.197 4.122 4.320 -0.001 0.000 0.209 163 K C 2.124 178.793 176.600 0.116 0.000 1.048 163 K CA 1.402 57.779 56.287 0.151 0.000 0.927 163 K CB -0.116 32.455 32.500 0.119 0.000 0.712 163 K HN 0.315 nan 8.250 nan 0.000 0.441 164 K N 0.815 121.245 120.400 0.049 0.000 2.002 164 K HA -0.155 4.164 4.320 -0.001 0.000 0.209 164 K C 2.208 178.800 176.600 -0.014 0.000 1.048 164 K CA 1.031 57.329 56.287 0.017 0.000 0.930 164 K CB -0.320 32.174 32.500 -0.010 0.000 0.714 164 K HN -0.004 nan 8.250 nan 0.000 0.438 165 L N 0.615 121.783 121.223 -0.090 0.000 2.013 165 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 165 L C 1.987 178.724 176.870 -0.222 0.000 1.073 165 L CA 1.760 56.473 54.840 -0.211 0.000 0.753 165 L CB -0.373 41.449 42.059 -0.396 0.000 0.890 165 L HN 0.086 nan 8.230 nan 0.000 0.432 166 F N -0.698 119.248 119.950 -0.008 0.000 2.259 166 F HA -0.142 4.385 4.527 -0.001 0.000 0.298 166 F C 2.307 178.126 175.800 0.032 0.000 1.088 166 F CA 1.298 59.313 58.000 0.024 0.000 1.358 166 F CB -0.412 38.613 39.000 0.041 0.000 1.040 166 F HN 0.216 nan 8.300 nan 0.000 0.505 167 D N 0.277 120.790 120.400 0.189 0.000 2.144 167 D HA -0.192 4.447 4.640 -0.001 0.000 0.199 167 D C 1.648 177.998 176.300 0.082 0.000 0.984 167 D CA 1.457 55.532 54.000 0.125 0.000 0.834 167 D CB -0.159 40.695 40.800 0.091 0.000 0.955 167 D HN 0.041 nan 8.370 nan 0.000 0.465 168 D N -0.477 119.951 120.400 0.046 0.000 2.218 168 D HA -0.057 4.582 4.640 -0.001 0.000 0.204 168 D C 1.145 177.460 176.300 0.025 0.000 0.976 168 D CA 1.015 55.027 54.000 0.019 0.000 0.853 168 D CB -0.162 40.629 40.800 -0.015 0.000 0.939 168 D HN 0.303 nan 8.370 nan 0.000 0.481 169 A N -0.460 122.387 122.820 0.045 0.000 2.507 169 A HA 0.496 4.816 4.320 -0.001 0.000 0.270 169 A C 1.458 179.104 177.584 0.103 0.000 1.318 169 A CA 0.465 52.537 52.037 0.059 0.000 0.924 169 A CB -0.285 18.745 19.000 0.050 0.000 1.061 169 A HN 0.133 nan 8.150 nan 0.000 0.516 170 G N -0.517 108.342 108.800 0.098 0.000 2.249 170 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.273 170 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.273 170 G C -0.094 174.888 174.900 0.137 0.000 1.036 170 G CA 0.836 45.997 45.100 0.102 0.000 0.824 170 G HN 0.549 nan 8.290 nan 0.000 0.504 171 L N -0.824 120.509 121.223 0.183 0.000 2.341 171 L HA 0.693 5.032 4.340 -0.001 0.000 0.267 171 L C 0.394 177.366 176.870 0.169 0.000 1.009 171 L CA -1.326 53.635 54.840 0.201 0.000 0.819 171 L CB 2.071 44.306 42.059 0.293 0.000 1.323 171 L HN 0.006 nan 8.230 nan 0.000 0.425 172 I N 2.985 123.619 120.570 0.107 0.000 2.339 172 I HA 0.198 4.367 4.170 -0.001 0.000 0.290 172 I C -0.501 175.546 176.117 -0.117 0.000 0.994 172 I CA -0.643 60.681 61.300 0.041 0.000 1.191 172 I CB 1.783 39.826 38.000 0.073 0.000 1.343 172 I HN 0.307 nan 8.210 nan 0.000 0.458 173 L N 8.579 129.741 121.223 -0.103 0.000 2.385 173 L HA 0.195 4.535 4.340 -0.001 0.000 0.285 173 L C 0.639 177.402 176.870 -0.178 0.000 1.125 173 L CA 0.508 55.235 54.840 -0.187 0.000 0.890 173 L CB 0.863 42.906 42.059 -0.026 0.000 1.251 173 L HN 0.491 nan 8.230 nan 0.000 0.445 174 V N 3.134 122.823 119.914 -0.376 0.000 2.283 174 V HA -0.031 4.088 4.120 -0.001 0.000 0.243 174 V C 0.434 176.381 176.094 -0.245 0.000 1.039 174 V CA 1.786 63.790 62.300 -0.494 0.000 1.016 174 V CB -0.683 30.526 31.823 -1.023 0.000 0.650 174 V HN 0.993 nan 8.190 nan 0.000 0.449 175 D N -1.831 118.478 120.400 -0.152 0.000 2.671 175 D HA 0.477 5.116 4.640 -0.001 0.000 0.273 175 D C -0.850 175.489 176.300 0.065 0.000 1.264 175 D CA -0.663 53.293 54.000 -0.074 0.000 0.788 175 D CB 1.446 42.150 40.800 -0.159 0.000 1.324 175 D HN 0.191 nan 8.370 nan 0.000 0.424 176 F N -2.937 116.937 119.950 -0.128 0.000 2.770 176 F HA 0.696 5.222 4.527 -0.001 0.000 0.313 176 F C -1.849 173.866 175.800 -0.142 0.000 1.154 176 F CA -1.042 56.865 58.000 -0.155 0.000 0.923 176 F CB 1.565 40.544 39.000 -0.036 0.000 1.301 176 F HN 0.426 nan 8.300 nan 0.000 0.449 177 K N 2.625 123.023 120.400 -0.003 0.000 2.324 177 K HA 0.719 5.038 4.320 -0.001 0.000 0.253 177 K C -2.071 174.574 176.600 0.075 0.000 0.932 177 K CA -0.493 55.752 56.287 -0.071 0.000 0.799 177 K CB 1.984 34.414 32.500 -0.117 0.000 1.154 177 K HN 0.914 nan 8.250 nan 0.000 0.425 178 L N 2.184 123.439 121.223 0.053 0.000 2.354 178 L HA 0.546 4.885 4.340 -0.001 0.000 0.264 178 L C -0.369 176.461 176.870 -0.067 0.000 1.008 178 L CA -0.889 53.958 54.840 0.012 0.000 0.819 178 L CB 2.316 44.406 42.059 0.051 0.000 1.339 178 L HN 0.603 nan 8.230 nan 0.000 0.420 179 E N 1.173 121.247 120.200 -0.211 0.000 2.272 179 E HA 0.561 4.910 4.350 -0.001 0.000 0.269 179 E C -1.721 174.725 176.600 -0.256 0.000 0.877 179 E CA -0.511 55.832 56.400 -0.095 0.000 0.755 179 E CB 2.728 32.407 29.700 -0.037 0.000 1.192 179 E HN 0.205 nan 8.360 nan 0.000 0.422 180 F N 0.346 120.350 119.950 0.091 0.000 2.556 180 F HA 0.760 5.287 4.527 -0.001 0.000 0.327 180 F C 0.803 176.659 175.800 0.093 0.000 1.059 180 F CA -0.529 57.530 58.000 0.098 0.000 0.953 180 F CB 2.236 41.299 39.000 0.106 0.000 1.227 180 F HN 0.479 nan 8.300 nan 0.000 0.478 181 G N 0.620 109.604 108.800 0.305 0.000 2.694 181 G HA2 0.690 4.649 3.960 -0.001 0.000 0.290 181 G HA3 0.690 4.649 3.960 -0.001 0.000 0.290 181 G C -2.070 172.964 174.900 0.222 0.000 1.386 181 G CA -0.887 44.345 45.100 0.220 0.000 0.872 181 G HN 0.540 nan 8.290 nan 0.000 0.475 182 L N 0.505 121.841 121.223 0.189 0.000 2.295 182 L HA 0.441 4.780 4.340 -0.001 0.000 0.285 182 L C -1.203 175.799 176.870 0.221 0.000 1.035 182 L CA -0.962 53.985 54.840 0.178 0.000 0.806 182 L CB 1.778 43.911 42.059 0.124 0.000 1.214 182 L HN 0.551 nan 8.230 nan 0.000 0.426 183 Y N 3.725 124.074 120.300 0.081 0.000 2.376 183 Y HA 0.242 4.792 4.550 -0.001 0.000 0.326 183 Y C 0.199 176.134 175.900 0.058 0.000 0.970 183 Y CA -1.327 56.815 58.100 0.070 0.000 1.248 183 Y CB 0.708 39.210 38.460 0.071 0.000 1.117 183 Y HN 0.567 nan 8.280 nan 0.000 0.476 184 K N 4.534 124.719 120.400 -0.357 0.000 3.035 184 K HA -0.255 4.065 4.320 -0.001 0.000 0.262 184 K C 0.952 177.500 176.600 -0.087 0.000 1.024 184 K CA 1.004 57.124 56.287 -0.278 0.000 0.748 184 K CB -1.566 30.690 32.500 -0.407 0.000 1.247 184 K HN 1.281 nan 8.250 nan 0.000 0.482 185 G N -0.145 108.643 108.800 -0.020 0.000 2.217 185 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.246 185 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.246 185 G C -0.141 174.790 174.900 0.051 0.000 0.990 185 G CA 0.586 45.698 45.100 0.019 0.000 0.627 185 G HN 0.641 nan 8.290 nan 0.000 0.522 186 E N 0.270 120.519 120.200 0.081 0.000 2.214 186 E HA 0.661 5.011 4.350 -0.001 0.000 0.274 186 E C -0.160 176.522 176.600 0.136 0.000 0.977 186 E CA -1.111 55.350 56.400 0.102 0.000 0.827 186 E CB 2.433 32.202 29.700 0.115 0.000 1.130 186 E HN 0.155 nan 8.360 nan 0.000 0.394 187 V N 2.846 122.825 119.914 0.109 0.000 2.439 187 V HA 0.132 4.251 4.120 -0.001 0.000 0.271 187 V C -0.233 175.979 176.094 0.198 0.000 1.040 187 V CA -0.247 62.131 62.300 0.129 0.000 1.002 187 V CB 0.637 32.474 31.823 0.022 0.000 1.000 187 V HN 0.498 nan 8.190 nan 0.000 0.477 188 V N 6.046 126.126 119.914 0.277 0.000 2.735 188 V HA 0.403 4.522 4.120 -0.001 0.000 0.310 188 V C -0.264 176.037 176.094 0.346 0.000 1.061 188 V CA -0.902 61.560 62.300 0.270 0.000 0.913 188 V CB 2.047 33.974 31.823 0.173 0.000 1.005 188 V HN 0.711 nan 8.190 nan 0.000 0.428 189 L N 4.332 125.708 121.223 0.255 0.000 2.418 189 L HA 0.674 5.013 4.340 -0.001 0.000 0.274 189 L C 0.584 177.424 176.870 -0.051 0.000 1.135 189 L CA 1.152 55.968 54.840 -0.041 0.000 0.870 189 L CB 0.302 42.322 42.059 -0.065 0.000 1.154 189 L HN 0.786 nan 8.230 nan 0.000 0.462 190 G N 2.659 111.397 108.800 -0.103 0.000 3.119 190 G HA2 0.451 4.411 3.960 -0.001 0.000 0.206 190 G HA3 0.451 4.411 3.960 -0.001 0.000 0.206 190 G C -0.338 174.546 174.900 -0.026 0.000 1.313 190 G CA 0.251 45.339 45.100 -0.020 0.000 1.010 190 G HN 0.785 nan 8.290 nan 0.000 0.578 191 D N -1.018 119.388 120.400 0.009 0.000 3.927 191 D HA -0.210 4.429 4.640 -0.001 0.000 0.142 191 D C 0.489 176.827 176.300 0.064 0.000 0.830 191 D CA 2.521 56.524 54.000 0.005 0.000 1.091 191 D CB -0.769 40.015 40.800 -0.027 0.000 0.495 191 D HN 0.892 nan 8.370 nan 0.000 0.489 192 E N -1.164 119.080 120.200 0.072 0.000 2.437 192 E HA 0.502 4.851 4.350 -0.001 0.000 0.280 192 E C -1.469 175.247 176.600 0.193 0.000 1.044 192 E CA -0.940 55.576 56.400 0.194 0.000 0.826 192 E CB 1.088 30.940 29.700 0.254 0.000 1.358 192 E HN 0.315 nan 8.360 nan 0.000 0.459 193 F N 1.771 121.812 119.950 0.152 0.000 2.579 193 F HA 0.604 5.130 4.527 -0.001 0.000 0.325 193 F C -1.213 174.713 175.800 0.210 0.000 1.162 193 F CA 0.070 58.151 58.000 0.134 0.000 0.946 193 F CB 1.729 40.791 39.000 0.104 0.000 1.211 193 F HN 0.822 nan 8.300 nan 0.000 0.447 194 S N 4.447 120.036 115.700 -0.186 0.000 2.727 194 S HA 0.557 5.027 4.470 -0.001 0.000 0.278 194 S C -2.863 171.352 174.600 -0.643 0.000 1.186 194 S CA -1.246 56.788 58.200 -0.277 0.000 0.836 194 S CB 1.906 65.035 63.200 -0.117 0.000 1.186 194 S HN 0.203 nan 8.310 nan 0.000 0.499 195 P HA 0.094 nan 4.420 nan 0.000 0.228 195 P C 0.196 177.147 177.300 -0.580 0.000 1.151 195 P CA 0.966 63.490 63.100 -0.960 0.000 0.770 195 P CB -0.100 30.518 31.700 -1.802 0.000 0.786 196 D N -1.084 119.106 120.400 -0.350 0.000 2.183 196 D HA -0.020 4.619 4.640 -0.001 0.000 0.203 196 D C 1.842 178.050 176.300 -0.154 0.000 0.969 196 D CA 1.216 55.161 54.000 -0.092 0.000 0.842 196 D CB -0.643 40.154 40.800 -0.005 0.000 0.957 196 D HN 0.096 nan 8.370 nan 0.000 0.484 197 G N -0.735 107.903 108.800 -0.271 0.000 3.805 197 G HA2 0.366 4.326 3.960 -0.001 0.000 0.290 197 G HA3 0.366 4.326 3.960 -0.001 0.000 0.290 197 G C -0.258 174.430 174.900 -0.353 0.000 1.077 197 G CA 0.056 44.990 45.100 -0.277 0.000 0.852 197 G HN 0.228 nan 8.290 nan 0.000 0.531 198 S N -0.922 114.565 115.700 -0.355 0.000 2.588 198 S HA 0.676 5.146 4.470 -0.001 0.000 0.269 198 S C -1.148 173.313 174.600 -0.231 0.000 1.157 198 S CA -1.065 56.961 58.200 -0.289 0.000 0.824 198 S CB 2.129 65.064 63.200 -0.441 0.000 1.126 198 S HN 0.154 nan 8.310 nan 0.000 0.464 199 R N 0.486 120.866 120.500 -0.201 0.000 2.437 199 R HA 0.668 5.007 4.340 -0.001 0.000 0.310 199 R C -1.343 174.775 176.300 -0.303 0.000 0.955 199 R CA -0.605 55.374 56.100 -0.201 0.000 0.851 199 R CB 1.426 31.594 30.300 -0.220 0.000 1.161 199 R HN 0.619 nan 8.270 nan 0.000 0.446 200 L N 3.247 124.360 121.223 -0.184 0.000 2.376 200 L HA 0.528 4.867 4.340 -0.001 0.000 0.275 200 L C -1.101 175.869 176.870 0.166 0.000 0.987 200 L CA -0.839 53.897 54.840 -0.174 0.000 0.828 200 L CB 1.479 43.408 42.059 -0.216 0.000 1.249 200 L HN 0.379 nan 8.230 nan 0.000 0.409 201 W N 1.212 122.481 121.300 -0.051 0.000 2.573 201 W HA 0.294 4.953 4.660 -0.001 0.000 0.326 201 W C 0.047 176.573 176.519 0.011 0.000 1.049 201 W CA -1.562 55.775 57.345 -0.014 0.000 1.220 201 W CB 1.324 30.780 29.460 -0.006 0.000 1.373 201 W HN 0.451 nan 8.180 nan 0.000 0.507 202 D N 1.874 122.413 120.400 0.232 0.000 2.458 202 D HA -0.036 4.603 4.640 -0.001 0.000 0.243 202 D C 1.416 177.809 176.300 0.156 0.000 1.146 202 D CA 0.580 54.672 54.000 0.153 0.000 0.877 202 D CB 1.164 42.020 40.800 0.094 0.000 1.176 202 D HN 0.399 nan 8.370 nan 0.000 0.461 203 K N 2.381 122.863 120.400 0.138 0.000 2.063 203 K HA -0.195 4.124 4.320 -0.001 0.000 0.208 203 K C 1.160 177.818 176.600 0.096 0.000 1.048 203 K CA 1.436 57.797 56.287 0.124 0.000 0.928 203 K CB 0.168 32.731 32.500 0.105 0.000 0.713 203 K HN 0.587 nan 8.250 nan 0.000 0.442 204 E N -1.256 118.987 120.200 0.073 0.000 2.216 204 E HA -0.059 4.290 4.350 -0.001 0.000 0.192 204 E C 1.659 178.280 176.600 0.035 0.000 0.973 204 E CA 1.387 57.818 56.400 0.051 0.000 0.851 204 E CB 0.457 30.182 29.700 0.041 0.000 0.804 204 E HN 0.467 nan 8.360 nan 0.000 0.477 205 T N -2.012 112.560 114.554 0.030 0.000 2.990 205 T HA 0.184 4.533 4.350 -0.001 0.000 0.249 205 T C 1.219 175.898 174.700 -0.035 0.000 1.039 205 T CA -0.206 61.893 62.100 -0.001 0.000 1.036 205 T CB 0.205 69.071 68.868 -0.004 0.000 0.994 205 T HN 0.140 nan 8.240 nan 0.000 0.489 206 L N 0.075 121.293 121.223 -0.009 0.000 4.759 206 L HA -0.160 4.179 4.340 -0.001 0.000 0.419 206 L C 0.357 177.086 176.870 -0.235 0.000 1.093 206 L CA 0.505 55.291 54.840 -0.090 0.000 1.037 206 L CB -2.108 39.837 42.059 -0.191 0.000 2.095 206 L HN 0.558 nan 8.230 nan 0.000 0.739 207 E N 2.331 122.467 120.200 -0.106 0.000 2.414 207 E HA 0.101 4.450 4.350 -0.001 0.000 0.263 207 E C 0.217 176.774 176.600 -0.072 0.000 1.000 207 E CA -0.076 56.259 56.400 -0.108 0.000 0.914 207 E CB 0.627 30.307 29.700 -0.033 0.000 0.948 207 E HN 0.117 nan 8.360 nan 0.000 0.444 208 K N 4.548 124.884 120.400 -0.107 0.000 2.322 208 K HA 0.169 4.488 4.320 -0.001 0.000 0.283 208 K C -0.048 176.609 176.600 0.096 0.000 1.042 208 K CA 0.348 56.664 56.287 0.048 0.000 0.958 208 K CB 0.685 33.197 32.500 0.020 0.000 0.984 208 K HN 0.548 nan 8.250 nan 0.000 0.473 209 M N 3.571 123.256 119.600 0.142 0.000 3.124 209 M HA 0.129 4.608 4.480 -0.001 0.000 0.298 209 M C -1.345 174.982 176.300 0.044 0.000 1.403 209 M CA -0.451 54.911 55.300 0.104 0.000 0.651 209 M CB 0.277 32.938 32.600 0.102 0.000 1.412 209 M HN 0.654 nan 8.290 nan 0.000 0.477 210 D N -2.179 118.268 120.400 0.078 0.000 2.838 210 D HA 0.217 4.857 4.640 -0.001 0.000 0.334 210 D C 0.240 176.667 176.300 0.212 0.000 1.315 210 D CA -0.909 53.081 54.000 -0.016 0.000 0.917 210 D CB 0.921 41.671 40.800 -0.084 0.000 1.435 210 D HN -0.046 nan 8.370 nan 0.000 0.517 211 K N -0.873 119.637 120.400 0.183 0.000 2.360 211 K HA -0.148 4.171 4.320 -0.001 0.000 0.201 211 K C 0.556 177.264 176.600 0.180 0.000 1.046 211 K CA 1.111 57.546 56.287 0.247 0.000 0.940 211 K CB -0.174 32.445 32.500 0.198 0.000 0.748 211 K HN 0.300 nan 8.250 nan 0.000 0.465 212 D N 0.602 121.073 120.400 0.119 0.000 2.221 212 D HA -0.138 4.502 4.640 -0.001 0.000 0.204 212 D C 1.587 177.930 176.300 0.072 0.000 0.982 212 D CA 0.883 54.934 54.000 0.085 0.000 0.857 212 D CB 0.090 40.949 40.800 0.099 0.000 0.934 212 D HN 0.239 nan 8.370 nan 0.000 0.475 213 R N -0.818 119.739 120.500 0.095 0.000 2.193 213 R HA -0.124 4.216 4.340 -0.001 0.000 0.229 213 R C 1.932 178.284 176.300 0.086 0.000 1.110 213 R CA 0.625 56.763 56.100 0.063 0.000 0.988 213 R CB -0.187 30.143 30.300 0.049 0.000 0.871 213 R HN 0.233 nan 8.270 nan 0.000 0.458 214 F N 0.965 120.890 119.950 -0.042 0.000 2.317 214 F HA 0.105 4.631 4.527 -0.001 0.000 0.290 214 F C 2.057 177.867 175.800 0.016 0.000 1.075 214 F CA 0.616 58.603 58.000 -0.022 0.000 1.380 214 F CB 0.056 39.029 39.000 -0.045 0.000 1.093 214 F HN -0.285 nan 8.300 nan 0.000 0.524 215 R N 0.083 120.496 120.500 -0.145 0.000 2.096 215 R HA -0.103 4.237 4.340 -0.001 0.000 0.235 215 R C 1.324 177.507 176.300 -0.196 0.000 1.127 215 R CA 1.626 57.588 56.100 -0.230 0.000 0.968 215 R CB -0.422 29.836 30.300 -0.071 0.000 0.861 215 R HN 0.429 nan 8.270 nan 0.000 0.440 216 Q N -0.076 119.658 119.800 -0.110 0.000 2.188 216 Q HA 0.175 4.514 4.340 -0.001 0.000 0.212 216 Q C -0.556 175.401 176.000 -0.072 0.000 0.846 216 Q CA -0.194 55.560 55.803 -0.082 0.000 0.989 216 Q CB 1.166 29.877 28.738 -0.045 0.000 1.114 216 Q HN 0.076 nan 8.270 nan 0.000 0.488 217 S N 0.611 116.257 115.700 -0.089 0.000 3.608 217 S HA -0.163 4.306 4.470 -0.001 0.000 0.382 217 S C 0.511 175.103 174.600 -0.013 0.000 0.945 217 S CA 0.303 58.476 58.200 -0.045 0.000 1.256 217 S CB -1.276 61.894 63.200 -0.051 0.000 0.913 217 S HN 0.489 nan 8.310 nan 0.000 0.518 218 L N -0.008 121.215 121.223 0.001 0.000 2.638 218 L HA 0.357 4.696 4.340 -0.001 0.000 0.232 218 L C 1.470 178.348 176.870 0.014 0.000 1.099 218 L CA 0.394 55.234 54.840 0.000 0.000 0.883 218 L CB -0.148 41.907 42.059 -0.006 0.000 1.136 218 L HN 0.770 nan 8.230 nan 0.000 0.492 219 G N 0.213 109.033 108.800 0.034 0.000 2.804 219 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.230 219 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.230 219 G C 0.694 175.592 174.900 -0.003 0.000 1.386 219 G CA -0.246 44.878 45.100 0.038 0.000 0.875 219 G HN 0.687 nan 8.290 nan 0.000 0.557 220 G N -1.861 106.932 108.800 -0.013 0.000 2.283 220 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.280 220 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.280 220 G C 1.266 176.106 174.900 -0.099 0.000 1.029 220 G CA 1.143 46.221 45.100 -0.037 0.000 0.840 220 G HN 1.980 nan 8.290 nan 0.000 0.505 221 L N -0.061 121.021 121.223 -0.234 0.000 1.944 221 L HA -0.049 4.290 4.340 -0.001 0.000 0.218 221 L C 2.762 179.349 176.870 -0.471 0.000 1.075 221 L CA 2.892 57.471 54.840 -0.435 0.000 0.767 221 L CB -0.472 41.030 42.059 -0.929 0.000 0.890 221 L HN 0.338 nan 8.230 nan 0.000 0.434 222 I N -0.306 119.965 120.570 -0.497 0.000 2.286 222 I HA -0.236 3.933 4.170 -0.001 0.000 0.248 222 I C 2.348 178.417 176.117 -0.080 0.000 1.115 222 I CA 1.191 62.297 61.300 -0.323 0.000 1.392 222 I CB -0.910 36.976 38.000 -0.191 0.000 1.065 222 I HN 0.269 nan 8.210 nan 0.000 0.418 223 E N 0.942 121.109 120.200 -0.054 0.000 2.085 223 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 223 E C 2.394 179.028 176.600 0.056 0.000 0.994 223 E CA 1.584 57.989 56.400 0.009 0.000 0.801 223 E CB -0.453 29.249 29.700 0.004 0.000 0.743 223 E HN 0.535 nan 8.360 nan 0.000 0.453 224 A N -0.243 122.620 122.820 0.072 0.000 1.898 224 A HA -0.164 4.156 4.320 -0.001 0.000 0.216 224 A C 1.796 179.510 177.584 0.217 0.000 1.181 224 A CA 1.116 53.233 52.037 0.133 0.000 0.620 224 A CB -0.720 18.364 19.000 0.140 0.000 0.819 224 A HN 0.248 nan 8.150 nan 0.000 0.442 225 Y N 0.503 120.783 120.300 -0.034 0.000 2.145 225 Y HA -0.170 4.379 4.550 -0.001 0.000 0.286 225 Y C 2.444 178.379 175.900 0.059 0.000 1.145 225 Y CA 1.503 59.582 58.100 -0.035 0.000 1.148 225 Y CB -0.655 37.748 38.460 -0.096 0.000 0.981 225 Y HN 0.470 nan 8.280 nan 0.000 0.507 226 E N -0.664 119.665 120.200 0.215 0.000 2.150 226 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 226 E C 2.374 179.049 176.600 0.125 0.000 0.985 226 E CA 0.762 57.252 56.400 0.151 0.000 0.814 226 E CB -0.220 29.536 29.700 0.093 0.000 0.752 226 E HN 0.418 nan 8.360 nan 0.000 0.466 227 A N 0.956 123.848 122.820 0.118 0.000 1.902 227 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 227 A C 2.489 180.144 177.584 0.119 0.000 1.181 227 A CA 1.162 53.256 52.037 0.096 0.000 0.623 227 A CB -0.632 18.421 19.000 0.087 0.000 0.818 227 A HN 0.115 nan 8.150 nan 0.000 0.443 228 V N -0.115 119.906 119.914 0.178 0.000 2.358 228 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 228 V C 3.053 179.289 176.094 0.237 0.000 1.047 228 V CA 1.842 64.295 62.300 0.254 0.000 1.035 228 V CB -1.276 30.764 31.823 0.362 0.000 0.658 228 V HN 0.618 nan 8.190 nan 0.000 0.452 229 A N 0.089 123.071 122.820 0.270 0.000 1.883 229 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 229 A C 2.392 179.922 177.584 -0.090 0.000 1.186 229 A CA 1.921 54.010 52.037 0.087 0.000 0.624 229 A CB -0.511 18.596 19.000 0.178 0.000 0.822 229 A HN 0.503 nan 8.150 nan 0.000 0.444 230 R N -0.865 119.624 120.500 -0.018 0.000 2.096 230 R HA -0.068 4.271 4.340 -0.001 0.000 0.235 230 R C 2.392 178.648 176.300 -0.073 0.000 1.127 230 R CA 1.359 57.427 56.100 -0.053 0.000 0.968 230 R CB -0.305 29.989 30.300 -0.010 0.000 0.861 230 R HN 0.493 nan 8.270 nan 0.000 0.440 231 R N 0.523 121.005 120.500 -0.031 0.000 2.115 231 R HA -0.046 4.293 4.340 -0.001 0.000 0.230 231 R C 2.184 178.426 176.300 -0.096 0.000 1.111 231 R CA 0.916 57.000 56.100 -0.027 0.000 0.976 231 R CB -0.196 30.128 30.300 0.039 0.000 0.870 231 R HN 0.231 nan 8.270 nan 0.000 0.445 232 L N -0.876 120.230 121.223 -0.195 0.000 2.395 232 L HA 0.037 4.377 4.340 -0.001 0.000 0.218 232 L C 1.300 177.890 176.870 -0.466 0.000 1.130 232 L CA 0.887 55.508 54.840 -0.365 0.000 0.826 232 L CB 0.064 41.747 42.059 -0.627 0.000 0.941 232 L HN 0.522 nan 8.230 nan 0.000 0.451 233 G N -0.638 107.938 108.800 -0.374 0.000 2.184 233 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.206 233 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.206 233 G C 0.152 174.843 174.900 -0.349 0.000 0.995 233 G CA -0.165 44.756 45.100 -0.298 0.000 0.651 233 G HN 0.035 nan 8.290 nan 0.000 0.511 234 V N 2.478 122.107 119.914 -0.475 0.000 2.508 234 V HA 0.351 4.470 4.120 -0.001 0.000 0.281 234 V C 0.400 176.395 176.094 -0.164 0.000 1.041 234 V CA -0.151 61.939 62.300 -0.350 0.000 1.016 234 V CB 1.583 33.170 31.823 -0.393 0.000 0.984 234 V HN 0.340 nan 8.190 nan 0.000 0.478 235 Q N 4.874 124.612 119.800 -0.103 0.000 2.337 235 Q HA 0.340 4.679 4.340 -0.001 0.000 0.255 235 Q C 0.678 176.654 176.000 -0.040 0.000 0.997 235 Q CA -0.114 55.654 55.803 -0.059 0.000 0.925 235 Q CB 1.521 30.233 28.738 -0.044 0.000 1.212 235 Q HN 0.676 nan 8.270 nan 0.000 0.436 236 L N 0.450 121.658 121.223 -0.025 0.000 2.240 236 L HA 0.007 4.346 4.340 -0.001 0.000 0.211 236 L C 0.469 177.334 176.870 -0.008 0.000 1.106 236 L CA 0.996 55.831 54.840 -0.007 0.000 0.793 236 L CB 0.203 42.269 42.059 0.011 0.000 0.927 236 L HN 0.416 nan 8.230 nan 0.000 0.446 237 D N 0.000 120.393 120.400 -0.011 0.000 6.856 237 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 237 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 237 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 237 D HN 0.000 nan 8.370 nan 0.000 0.683