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 1qya_1_B DATA FIRST_RESID -9 DATA SEQUENCE ESTSLYKKAG LKPQVYHVDA FTSQPFRGNS AGVVFPADNL SEAQMQLIAR DATA SEQUENCE ELGHSETAFL LHSDDSDVRI RYFTPTVEVP ICGHATVAAH YVRAKVLGLG DATA SEQUENCE NCTIWQTSLA GKHRVTIEKH NDDYRISLEQ GTPGFEPPLE GETRAAIINA DATA SEQUENCE LHLTEDDILP GLPIQVATTG HSKVMIPLKP EVDIDALSPD LNALTAISKK DATA SEQUENCE IGCNGFFPFQ IRPGKNETDG RMFSPAIGIV EDPVTGNANG PMGAWLVHHN DATA SEQUENCE VLPHDGNVLR VKGHQGRALG RDGMIEVTVT IRDNQPEKVT ISGTAVILFH DATA SEQUENCE AEWAIEL 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 -9 E HA 0.000 nan 4.350 nan 0.000 0.291 -9 E C 0.000 176.615 176.600 0.025 0.000 1.382 -9 E CA 0.000 56.414 56.400 0.023 0.000 0.976 -9 E CB 0.000 29.712 29.700 0.020 0.000 0.812 -8 S N 2.109 117.825 115.700 0.026 0.000 2.564 -8 S HA 0.154 4.626 4.470 0.003 0.000 0.278 -8 S C 1.422 176.034 174.600 0.020 0.000 1.333 -8 S CA 0.458 58.675 58.200 0.027 0.000 1.048 -8 S CB 0.773 63.991 63.200 0.029 0.000 0.900 -8 S HN 0.670 nan 8.310 nan 0.000 0.505 -7 T N 1.192 115.756 114.554 0.017 0.000 3.035 -7 T HA 0.008 4.359 4.350 0.003 0.000 0.268 -7 T C 0.723 175.420 174.700 -0.005 0.000 1.109 -7 T CA 0.737 62.840 62.100 0.006 0.000 1.119 -7 T CB -0.683 68.188 68.868 0.005 0.000 0.900 -7 T HN 0.897 nan 8.240 nan 0.000 0.503 -6 S N 0.469 116.166 115.700 -0.006 0.000 3.706 -6 S HA -0.140 4.331 4.470 0.003 0.000 0.363 -6 S C 0.872 175.439 174.600 -0.056 0.000 0.999 -6 S CA 0.414 58.608 58.200 -0.009 0.000 1.143 -6 S CB -2.305 60.900 63.200 0.007 0.000 0.902 -6 S HN 0.639 nan 8.310 nan 0.000 0.476 -5 L N 0.708 121.847 121.223 -0.139 0.000 2.010 -5 L HA -0.181 4.161 4.340 0.003 0.000 0.219 -5 L C 1.813 178.464 176.870 -0.365 0.000 1.077 -5 L CA 2.287 56.942 54.840 -0.310 0.000 0.773 -5 L CB -0.626 41.100 42.059 -0.556 0.000 0.892 -5 L HN 0.572 nan 8.230 nan 0.000 0.436 -4 Y N -0.797 119.472 120.300 -0.050 0.000 2.475 -4 Y HA -0.044 4.508 4.550 0.003 0.000 0.289 -4 Y C 2.506 178.376 175.900 -0.051 0.000 1.121 -4 Y CA 1.102 59.160 58.100 -0.070 0.000 1.257 -4 Y CB -0.541 37.885 38.460 -0.056 0.000 1.026 -4 Y HN 0.243 nan 8.280 nan 0.000 0.555 -3 K N 0.871 121.317 120.400 0.076 0.000 2.025 -3 K HA -0.107 4.214 4.320 0.003 0.000 0.207 -3 K C 1.799 178.410 176.600 0.018 0.000 1.049 -3 K CA 1.600 57.914 56.287 0.044 0.000 0.933 -3 K CB 0.010 32.530 32.500 0.033 0.000 0.714 -3 K HN 0.095 nan 8.250 nan 0.000 0.438 -2 K N -0.908 119.486 120.400 -0.009 0.000 2.098 -2 K HA 0.118 4.440 4.320 0.003 0.000 0.203 -2 K C 1.920 178.504 176.600 -0.026 0.000 1.051 -2 K CA 0.941 57.224 56.287 -0.008 0.000 0.957 -2 K CB 0.082 32.579 32.500 -0.005 0.000 0.738 -2 K HN 0.168 nan 8.250 nan 0.000 0.447 -1 A N 1.051 123.805 122.820 -0.110 0.000 2.178 -1 A HA 0.267 4.588 4.320 0.003 0.000 0.211 -1 A C 0.799 178.311 177.584 -0.120 0.000 1.157 -1 A CA 0.833 52.737 52.037 -0.221 0.000 0.780 -1 A CB -0.282 18.269 19.000 -0.748 0.000 0.828 -1 A HN 0.387 nan 8.150 nan 0.000 0.476 0 G N -1.875 106.909 108.800 -0.026 0.000 2.746 0 G HA2 -0.131 3.831 3.960 0.003 0.000 0.685 0 G HA3 -0.131 3.831 3.960 0.003 0.000 0.685 0 G C 0.247 175.207 174.900 0.100 0.000 1.350 0 G CA -0.221 44.902 45.100 0.037 0.000 0.837 0 G HN 0.449 nan 8.290 nan 0.000 0.564 1 L N -0.037 121.229 121.223 0.071 0.000 2.477 1 L HA 0.220 4.562 4.340 0.003 0.000 0.220 1 L C 1.540 178.420 176.870 0.016 0.000 1.106 1 L CA 0.697 55.552 54.840 0.026 0.000 0.851 1 L CB -0.195 41.835 42.059 -0.048 0.000 0.994 1 L HN 0.377 nan 8.230 nan 0.000 0.462 2 K N 0.702 121.129 120.400 0.044 0.000 2.123 2 K HA 0.384 4.706 4.320 0.003 0.000 0.259 2 K C -2.423 174.243 176.600 0.110 0.000 0.960 2 K CA -2.080 54.246 56.287 0.065 0.000 0.872 2 K CB 1.063 33.608 32.500 0.074 0.000 1.079 2 K HN -0.281 nan 8.250 nan 0.000 0.440 3 P HA -0.010 nan 4.420 nan 0.000 0.265 3 P C -0.898 176.610 177.300 0.346 0.000 1.193 3 P CA 0.230 63.466 63.100 0.227 0.000 0.765 3 P CB 0.511 32.328 31.700 0.195 0.000 0.823 4 Q N 0.844 120.818 119.800 0.289 0.000 2.306 4 Q HA 0.517 4.858 4.340 0.003 0.000 0.265 4 Q C -0.799 175.317 176.000 0.193 0.000 1.022 4 Q CA -1.149 54.752 55.803 0.163 0.000 0.853 4 Q CB 2.833 31.559 28.738 -0.020 0.000 1.327 4 Q HN 0.233 nan 8.270 nan 0.000 0.449 5 V N 2.831 122.724 119.914 -0.034 0.000 2.481 5 V HA 0.393 4.515 4.120 0.003 0.000 0.286 5 V C -1.605 174.389 176.094 -0.168 0.000 1.042 5 V CA -0.195 62.107 62.300 0.004 0.000 0.928 5 V CB 0.425 32.146 31.823 -0.170 0.000 0.986 5 V HN 0.598 nan 8.190 nan 0.000 0.462 6 Y N 5.135 125.456 120.300 0.035 0.000 2.393 6 Y HA 0.477 5.029 4.550 0.002 0.000 0.341 6 Y C 0.045 175.872 175.900 -0.122 0.000 0.988 6 Y CA -0.507 57.583 58.100 -0.017 0.000 1.078 6 Y CB 1.507 39.949 38.460 -0.030 0.000 1.203 6 Y HN 0.785 nan 8.280 nan 0.000 0.453 7 H N 2.631 121.503 119.070 -0.330 0.000 2.541 7 H HA 0.727 5.285 4.556 0.003 0.000 0.316 7 H C -1.601 173.506 175.328 -0.369 0.000 1.043 7 H CA -0.704 55.075 56.048 -0.448 0.000 1.232 7 H CB 0.684 29.905 29.762 -0.900 0.000 1.406 7 H HN 0.494 nan 8.280 nan 0.000 0.469 8 V N 5.021 124.905 119.914 -0.050 0.000 2.656 8 V HA 0.148 4.269 4.120 0.003 0.000 0.307 8 V C -0.558 175.483 176.094 -0.087 0.000 1.051 8 V CA -1.007 61.234 62.300 -0.098 0.000 0.893 8 V CB 1.891 33.614 31.823 -0.167 0.000 0.999 8 V HN 0.843 nan 8.190 nan 0.000 0.426 9 D N 3.588 123.927 120.400 -0.101 0.000 2.359 9 D HA 0.609 5.250 4.640 0.003 0.000 0.230 9 D C 0.153 176.362 176.300 -0.151 0.000 1.118 9 D CA 0.165 54.117 54.000 -0.079 0.000 0.844 9 D CB 1.981 42.741 40.800 -0.067 0.000 1.059 9 D HN 0.752 nan 8.370 nan 0.000 0.493 10 A N 1.729 124.477 122.820 -0.120 0.000 2.279 10 A HA 0.556 4.878 4.320 0.003 0.000 0.303 10 A C -0.041 177.484 177.584 -0.098 0.000 1.108 10 A CA -0.411 51.477 52.037 -0.247 0.000 0.830 10 A CB 0.214 19.009 19.000 -0.342 0.000 1.106 10 A HN 0.518 nan 8.150 nan 0.000 0.493 11 F N -1.088 118.814 119.950 -0.079 0.000 3.074 11 F HA -0.142 4.387 4.527 0.002 0.000 0.289 11 F C 0.631 176.392 175.800 -0.066 0.000 0.863 11 F CA 1.646 59.606 58.000 -0.066 0.000 1.121 11 F CB -1.850 37.121 39.000 -0.049 0.000 1.169 11 F HN 0.925 nan 8.300 nan 0.000 0.570 12 T N -2.327 112.244 114.554 0.029 0.000 2.830 12 T HA 0.539 4.890 4.350 0.003 0.000 0.322 12 T C 0.426 175.087 174.700 -0.065 0.000 1.501 12 T CA 0.241 62.343 62.100 0.005 0.000 1.036 12 T CB 1.629 70.509 68.868 0.019 0.000 1.379 12 T HN -0.126 nan 8.240 nan 0.000 0.493 13 S N 1.055 116.733 115.700 -0.037 0.000 2.523 13 S HA 0.228 4.700 4.470 0.003 0.000 0.217 13 S C 0.229 174.802 174.600 -0.046 0.000 0.996 13 S CA -0.096 58.074 58.200 -0.050 0.000 0.921 13 S CB 0.174 63.365 63.200 -0.014 0.000 0.829 13 S HN 0.592 nan 8.310 nan 0.000 0.495 14 Q N 2.281 122.063 119.800 -0.031 0.000 2.303 14 Q HA 0.324 4.666 4.340 0.003 0.000 0.257 14 Q C -2.745 173.212 176.000 -0.073 0.000 0.941 14 Q CA -2.320 53.469 55.803 -0.023 0.000 0.931 14 Q CB 0.815 29.568 28.738 0.025 0.000 1.215 14 Q HN 0.073 nan 8.270 nan 0.000 0.437 15 P HA -0.069 nan 4.420 nan 0.000 0.266 15 P C -0.633 176.500 177.300 -0.278 0.000 1.195 15 P CA 0.244 63.092 63.100 -0.420 0.000 0.768 15 P CB 0.209 31.515 31.700 -0.656 0.000 0.838 16 F N -1.478 118.481 119.950 0.014 0.000 2.699 16 F HA -0.251 4.277 4.527 0.003 0.000 0.343 16 F C 0.945 176.769 175.800 0.041 0.000 0.633 16 F CA 0.917 58.936 58.000 0.033 0.000 1.365 16 F CB -1.400 37.617 39.000 0.029 0.000 1.795 16 F HN 0.341 nan 8.300 nan 0.000 0.304 17 R N 0.212 120.790 120.500 0.131 0.000 3.112 17 R HA 0.834 5.176 4.340 0.003 0.000 0.227 17 R C 1.325 177.669 176.300 0.074 0.000 1.519 17 R CA -0.260 55.901 56.100 0.102 0.000 1.051 17 R CB -0.227 30.122 30.300 0.082 0.000 1.652 17 R HN 0.350 nan 8.270 nan 0.000 0.517 18 G N 1.070 109.913 108.800 0.071 0.000 2.574 18 G HA2 -0.321 3.641 3.960 0.003 0.000 0.282 18 G HA3 -0.321 3.641 3.960 0.003 0.000 0.282 18 G C -0.405 174.539 174.900 0.072 0.000 1.257 18 G CA 0.269 45.418 45.100 0.081 0.000 0.956 18 G HN 0.517 nan 8.290 nan 0.000 0.560 19 N N 0.244 118.993 118.700 0.082 0.000 2.483 19 N HA 0.537 5.279 4.740 0.003 0.000 0.267 19 N C 0.196 175.769 175.510 0.104 0.000 0.998 19 N CA 0.412 53.483 53.050 0.034 0.000 0.918 19 N CB 1.429 39.870 38.487 -0.077 0.000 1.215 19 N HN 1.083 nan 8.380 nan 0.000 0.500 20 S N 2.389 118.147 115.700 0.098 0.000 2.565 20 S HA 0.797 5.269 4.470 0.003 0.000 0.276 20 S C -0.127 174.442 174.600 -0.052 0.000 1.326 20 S CA -0.508 57.715 58.200 0.038 0.000 1.045 20 S CB 1.107 64.391 63.200 0.139 0.000 0.918 20 S HN 0.625 nan 8.310 nan 0.000 0.505 21 A N 2.378 124.950 122.820 -0.414 0.000 2.572 21 A HA 0.811 5.132 4.320 0.003 0.000 0.295 21 A C 0.043 177.051 177.584 -0.960 0.000 1.072 21 A CA -0.523 51.165 52.037 -0.581 0.000 0.691 21 A CB 1.207 19.979 19.000 -0.380 0.000 1.291 21 A HN 1.368 nan 8.150 nan 0.000 0.404 22 G N -0.275 108.094 108.800 -0.718 0.000 2.377 22 G HA2 0.560 4.522 3.960 0.003 0.000 0.299 22 G HA3 0.560 4.522 3.960 0.003 0.000 0.299 22 G C -0.946 173.820 174.900 -0.223 0.000 1.150 22 G CA -0.341 44.589 45.100 -0.285 0.000 0.847 22 G HN 1.037 nan 8.290 nan 0.000 0.501 23 V N 1.826 121.659 119.914 -0.135 0.000 2.577 23 V HA 0.416 4.537 4.120 0.003 0.000 0.303 23 V C -0.432 175.674 176.094 0.020 0.000 1.042 23 V CA -0.672 61.538 62.300 -0.149 0.000 0.872 23 V CB 1.897 33.610 31.823 -0.182 0.000 0.998 23 V HN 0.551 nan 8.190 nan 0.000 0.423 24 V N 5.701 125.543 119.914 -0.121 0.000 2.409 24 V HA 0.610 4.731 4.120 0.003 0.000 0.291 24 V C -0.930 175.321 176.094 0.261 0.000 1.020 24 V CA -0.460 61.895 62.300 0.093 0.000 0.848 24 V CB 1.443 33.218 31.823 -0.079 0.000 0.990 24 V HN 0.701 nan 8.190 nan 0.000 0.430 25 F N 8.333 128.400 119.950 0.194 0.000 2.651 25 F HA 0.660 5.188 4.527 0.002 0.000 0.329 25 F C -2.805 173.124 175.800 0.215 0.000 1.186 25 F CA -2.240 55.843 58.000 0.137 0.000 1.046 25 F CB 2.533 41.535 39.000 0.004 0.000 1.296 25 F HN 0.338 nan 8.300 nan 0.000 0.497 26 P HA 0.350 nan 4.420 nan 0.000 0.274 26 P C -0.726 176.690 177.300 0.193 0.000 1.237 26 P CA -0.168 62.937 63.100 0.009 0.000 0.793 26 P CB 1.712 33.423 31.700 0.019 0.000 0.977 27 A N 1.073 124.039 122.820 0.243 0.000 2.538 27 A HA 0.161 4.483 4.320 0.003 0.000 0.269 27 A C 0.320 178.002 177.584 0.163 0.000 1.231 27 A CA -0.224 51.959 52.037 0.245 0.000 0.948 27 A CB -0.263 18.966 19.000 0.383 0.000 1.110 27 A HN 0.421 nan 8.150 nan 0.000 0.529 28 D N 1.545 122.040 120.400 0.159 0.000 2.443 28 D HA 0.065 4.707 4.640 0.003 0.000 0.239 28 D C 0.117 176.447 176.300 0.050 0.000 1.136 28 D CA 0.414 54.486 54.000 0.120 0.000 0.879 28 D CB 0.432 41.329 40.800 0.162 0.000 1.195 28 D HN 0.294 nan 8.370 nan 0.000 0.443 29 N N -0.225 118.489 118.700 0.023 0.000 2.965 29 N HA -0.197 4.544 4.740 0.003 0.000 0.232 29 N C -0.085 175.400 175.510 -0.041 0.000 0.913 29 N CA 0.503 53.544 53.050 -0.015 0.000 0.981 29 N CB -1.180 37.289 38.487 -0.029 0.000 1.077 29 N HN 0.471 nan 8.380 nan 0.000 0.589 30 L N 2.271 123.467 121.223 -0.045 0.000 2.410 30 L HA 0.156 4.497 4.340 0.003 0.000 0.273 30 L C 1.385 178.180 176.870 -0.125 0.000 1.152 30 L CA -0.042 54.736 54.840 -0.103 0.000 0.855 30 L CB 0.639 42.624 42.059 -0.123 0.000 1.129 30 L HN 0.201 nan 8.230 nan 0.000 0.463 31 S N 1.174 116.790 115.700 -0.140 0.000 2.614 31 S HA 0.061 4.532 4.470 0.003 0.000 0.265 31 S C 0.908 175.389 174.600 -0.198 0.000 1.303 31 S CA -0.563 57.560 58.200 -0.129 0.000 1.000 31 S CB 1.508 64.647 63.200 -0.103 0.000 0.935 31 S HN 0.760 nan 8.310 nan 0.000 0.551 32 E N 1.206 121.323 120.200 -0.138 0.000 2.070 32 E HA -0.217 4.134 4.350 0.003 0.000 0.197 32 E C 2.159 178.617 176.600 -0.236 0.000 1.004 32 E CA 1.377 57.692 56.400 -0.142 0.000 0.805 32 E CB -0.618 29.091 29.700 0.014 0.000 0.744 32 E HN 0.840 nan 8.360 nan 0.000 0.451 33 A N 0.780 123.508 122.820 -0.154 0.000 1.908 33 A HA -0.270 4.052 4.320 0.003 0.000 0.218 33 A C 2.078 179.533 177.584 -0.216 0.000 1.181 33 A CA 1.807 53.756 52.037 -0.146 0.000 0.627 33 A CB -0.591 18.354 19.000 -0.091 0.000 0.818 33 A HN 0.368 nan 8.150 nan 0.000 0.445 34 Q N -1.071 118.584 119.800 -0.243 0.000 2.124 34 Q HA -0.126 4.215 4.340 0.003 0.000 0.202 34 Q C 2.209 177.974 176.000 -0.392 0.000 0.977 34 Q CA 1.664 57.304 55.803 -0.272 0.000 0.850 34 Q CB -0.281 28.306 28.738 -0.252 0.000 0.901 34 Q HN 0.734 nan 8.270 nan 0.000 0.429 35 M N -0.030 119.177 119.600 -0.655 0.000 2.132 35 M HA -0.209 4.272 4.480 0.003 0.000 0.263 35 M C 2.251 177.968 176.300 -0.973 0.000 1.065 35 M CA 1.314 55.893 55.300 -1.202 0.000 1.122 35 M CB -0.134 31.252 32.600 -2.024 0.000 1.365 35 M HN 0.095 nan 8.290 nan 0.000 0.411 36 Q N 1.002 120.304 119.800 -0.830 0.000 2.119 36 Q HA -0.059 4.282 4.340 0.003 0.000 0.201 36 Q C 1.748 177.661 176.000 -0.144 0.000 0.972 36 Q CA 1.621 57.185 55.803 -0.399 0.000 0.847 36 Q CB -0.364 28.289 28.738 -0.142 0.000 0.903 36 Q HN 0.524 nan 8.270 nan 0.000 0.433 37 L N -0.508 120.627 121.223 -0.147 0.000 2.093 37 L HA -0.129 4.212 4.340 0.003 0.000 0.208 37 L C 2.230 179.097 176.870 -0.004 0.000 1.085 37 L CA 0.921 55.725 54.840 -0.061 0.000 0.755 37 L CB -0.301 41.710 42.059 -0.080 0.000 0.904 37 L HN 0.287 nan 8.230 nan 0.000 0.435 38 I N -0.455 120.111 120.570 -0.006 0.000 2.252 38 I HA -0.261 3.910 4.170 0.003 0.000 0.245 38 I C 2.747 178.994 176.117 0.216 0.000 1.102 38 I CA 1.096 62.481 61.300 0.142 0.000 1.385 38 I CB -0.391 37.733 38.000 0.207 0.000 1.064 38 I HN 0.185 nan 8.210 nan 0.000 0.414 39 A N 0.631 123.580 122.820 0.216 0.000 1.902 39 A HA -0.242 4.080 4.320 0.003 0.000 0.217 39 A C 2.444 180.117 177.584 0.148 0.000 1.181 39 A CA 1.639 53.816 52.037 0.233 0.000 0.623 39 A CB -0.622 18.563 19.000 0.309 0.000 0.818 39 A HN 0.328 nan 8.150 nan 0.000 0.443 40 R N -0.590 119.975 120.500 0.108 0.000 2.081 40 R HA -0.193 4.149 4.340 0.003 0.000 0.235 40 R C 2.157 178.498 176.300 0.069 0.000 1.131 40 R CA 1.852 58.000 56.100 0.080 0.000 0.960 40 R CB -0.218 30.119 30.300 0.061 0.000 0.856 40 R HN 0.515 nan 8.270 nan 0.000 0.436 41 E N 0.562 120.814 120.200 0.087 0.000 2.077 41 E HA -0.141 4.210 4.350 0.003 0.000 0.193 41 E C 1.929 178.570 176.600 0.067 0.000 0.989 41 E CA 1.316 57.774 56.400 0.097 0.000 0.800 41 E CB -0.155 29.642 29.700 0.162 0.000 0.746 41 E HN 0.380 nan 8.360 nan 0.000 0.452 42 L N -1.525 119.731 121.223 0.055 0.000 2.179 42 L HA 0.095 4.437 4.340 0.003 0.000 0.208 42 L C 1.843 178.538 176.870 -0.292 0.000 1.096 42 L CA 0.733 55.518 54.840 -0.093 0.000 0.779 42 L CB -0.370 41.661 42.059 -0.046 0.000 0.922 42 L HN 0.484 nan 8.230 nan 0.000 0.443 43 G N -1.089 107.622 108.800 -0.149 0.000 2.179 43 G HA2 -0.240 3.721 3.960 0.003 0.000 0.260 43 G HA3 -0.240 3.721 3.960 0.003 0.000 0.260 43 G C 0.271 175.101 174.900 -0.115 0.000 0.977 43 G CA 0.006 45.043 45.100 -0.106 0.000 0.641 43 G HN 0.402 nan 8.290 nan 0.000 0.533 44 H N 0.852 119.946 119.070 0.040 0.000 2.745 44 H HA 0.343 4.900 4.556 0.003 0.000 0.373 44 H C 2.160 177.540 175.328 0.088 0.000 1.226 44 H CA 0.665 56.737 56.048 0.040 0.000 1.435 44 H CB 0.865 30.625 29.762 -0.004 0.000 1.461 44 H HN 0.376 nan 8.280 nan 0.000 0.616 45 S N 0.603 116.454 115.700 0.252 0.000 2.383 45 S HA -0.136 4.335 4.470 0.003 0.000 0.229 45 S C 0.347 175.078 174.600 0.219 0.000 1.030 45 S CA 1.118 59.441 58.200 0.205 0.000 1.002 45 S CB 0.120 63.436 63.200 0.193 0.000 0.829 45 S HN 0.645 nan 8.310 nan 0.000 0.467 46 E N -0.504 119.839 120.200 0.238 0.000 2.356 46 E HA 0.614 4.965 4.350 0.003 0.000 0.275 46 E C -1.508 175.184 176.600 0.153 0.000 0.904 46 E CA -0.396 56.119 56.400 0.191 0.000 0.757 46 E CB 2.382 32.160 29.700 0.131 0.000 1.232 46 E HN 0.086 nan 8.360 nan 0.000 0.442 47 T N 1.089 115.758 114.554 0.192 0.000 2.807 47 T HA 0.743 5.095 4.350 0.003 0.000 0.279 47 T C -0.929 173.771 174.700 0.000 0.000 0.993 47 T CA -0.656 61.474 62.100 0.050 0.000 0.970 47 T CB 1.358 70.269 68.868 0.071 0.000 0.950 47 T HN 0.477 nan 8.240 nan 0.000 0.441 48 A N 2.786 125.459 122.820 -0.244 0.000 2.324 48 A HA 0.846 5.168 4.320 0.003 0.000 0.330 48 A C -1.152 176.155 177.584 -0.461 0.000 1.165 48 A CA -0.570 51.276 52.037 -0.318 0.000 0.813 48 A CB 0.385 19.147 19.000 -0.397 0.000 1.197 48 A HN 0.733 nan 8.150 nan 0.000 0.484 49 F N 1.722 121.593 119.950 -0.132 0.000 2.477 49 F HA 0.485 5.014 4.527 0.003 0.000 0.335 49 F C -0.474 175.284 175.800 -0.069 0.000 1.130 49 F CA -0.542 57.443 58.000 -0.025 0.000 0.948 49 F CB 1.877 40.903 39.000 0.044 0.000 1.154 49 F HN 0.254 nan 8.300 nan 0.000 0.439 50 L N 5.186 126.476 121.223 0.112 0.000 2.257 50 L HA 0.529 4.871 4.340 0.003 0.000 0.290 50 L C -0.476 176.510 176.870 0.193 0.000 1.044 50 L CA -0.142 54.732 54.840 0.057 0.000 0.810 50 L CB 0.867 42.900 42.059 -0.043 0.000 1.193 50 L HN 0.478 nan 8.230 nan 0.000 0.425 51 L N 2.263 123.561 121.223 0.126 0.000 2.319 51 L HA 0.509 4.851 4.340 0.003 0.000 0.267 51 L C 0.180 177.141 176.870 0.151 0.000 1.011 51 L CA -0.985 53.950 54.840 0.159 0.000 0.818 51 L CB 1.647 43.782 42.059 0.125 0.000 1.316 51 L HN 0.524 nan 8.230 nan 0.000 0.432 52 H N 1.071 120.201 119.070 0.101 0.000 2.771 52 H HA 0.196 4.753 4.556 0.002 0.000 0.364 52 H C -1.011 174.356 175.328 0.065 0.000 1.133 52 H CA 0.355 56.450 56.048 0.078 0.000 1.423 52 H CB 1.540 31.366 29.762 0.106 0.000 1.425 52 H HN 0.524 nan 8.280 nan 0.000 0.606 53 S N 2.300 117.601 115.700 -0.665 0.000 2.536 53 S HA 0.160 4.632 4.470 0.003 0.000 0.287 53 S C -0.020 174.314 174.600 -0.443 0.000 1.101 53 S CA -0.717 57.272 58.200 -0.352 0.000 0.950 53 S CB 1.375 64.477 63.200 -0.163 0.000 1.056 53 S HN 0.759 nan 8.310 nan 0.000 0.481 54 D N 1.037 121.359 120.400 -0.129 0.000 2.323 54 D HA 0.056 4.697 4.640 0.003 0.000 0.209 54 D C 0.527 176.804 176.300 -0.039 0.000 0.973 54 D CA 0.728 54.710 54.000 -0.029 0.000 0.874 54 D CB 0.297 41.124 40.800 0.044 0.000 0.930 54 D HN 0.673 nan 8.370 nan 0.000 0.521 55 D N -0.857 119.513 120.400 -0.051 0.000 2.563 55 D HA 0.078 4.720 4.640 0.003 0.000 0.237 55 D C -0.141 176.130 176.300 -0.047 0.000 1.282 55 D CA -0.279 53.693 54.000 -0.048 0.000 0.816 55 D CB -0.118 40.657 40.800 -0.041 0.000 1.066 55 D HN 0.067 nan 8.370 nan 0.000 0.501 56 S N -1.461 114.218 115.700 -0.034 0.000 2.655 56 S HA 0.275 4.747 4.470 0.003 0.000 0.266 56 S C -0.402 174.203 174.600 0.009 0.000 1.149 56 S CA -0.681 57.537 58.200 0.030 0.000 0.818 56 S CB 1.047 64.303 63.200 0.093 0.000 1.130 56 S HN -0.221 nan 8.310 nan 0.000 0.476 57 D N -0.207 120.239 120.400 0.077 0.000 2.178 57 D HA 0.269 4.910 4.640 0.003 0.000 0.202 57 D C 0.460 176.754 176.300 -0.010 0.000 0.974 57 D CA 1.710 55.733 54.000 0.038 0.000 0.841 57 D CB 0.212 41.058 40.800 0.077 0.000 0.953 57 D HN 0.479 nan 8.370 nan 0.000 0.478 58 V N -0.635 119.283 119.914 0.007 0.000 3.023 58 V HA 0.301 4.423 4.120 0.003 0.000 0.294 58 V C -1.858 174.230 176.094 -0.011 0.000 1.324 58 V CA -1.011 61.273 62.300 -0.027 0.000 0.979 58 V CB 2.183 33.965 31.823 -0.069 0.000 1.093 58 V HN -0.080 nan 8.190 nan 0.000 0.434 59 R N 5.379 125.867 120.500 -0.021 0.000 2.460 59 R HA 0.778 5.119 4.340 0.003 0.000 0.303 59 R C -1.432 174.846 176.300 -0.036 0.000 0.968 59 R CA -0.600 55.498 56.100 -0.004 0.000 0.889 59 R CB 1.496 31.804 30.300 0.015 0.000 1.123 59 R HN 0.756 nan 8.270 nan 0.000 0.455 60 I N 4.205 124.736 120.570 -0.064 0.000 2.498 60 I HA 0.446 4.618 4.170 0.003 0.000 0.290 60 I C -0.218 175.784 176.117 -0.192 0.000 1.032 60 I CA -0.967 60.210 61.300 -0.204 0.000 1.073 60 I CB 2.183 39.948 38.000 -0.392 0.000 1.251 60 I HN 0.514 nan 8.210 nan 0.000 0.426 61 R N 4.925 125.342 120.500 -0.138 0.000 2.589 61 R HA 0.618 4.960 4.340 0.003 0.000 0.293 61 R C -1.708 174.554 176.300 -0.063 0.000 0.963 61 R CA -0.834 55.255 56.100 -0.018 0.000 0.905 61 R CB 1.962 32.371 30.300 0.183 0.000 1.144 61 R HN 0.402 nan 8.270 nan 0.000 0.459 62 Y N 1.711 122.023 120.300 0.020 0.000 2.376 62 Y HA 0.457 5.009 4.550 0.002 0.000 0.340 62 Y C -0.602 175.233 175.900 -0.107 0.000 0.965 62 Y CA -0.730 57.410 58.100 0.067 0.000 1.078 62 Y CB 1.366 39.801 38.460 -0.043 0.000 1.193 62 Y HN 0.387 nan 8.280 nan 0.000 0.452 63 F N 0.788 120.921 119.950 0.305 0.000 2.556 63 F HA 0.491 5.020 4.527 0.002 0.000 0.314 63 F C 0.449 176.366 175.800 0.195 0.000 1.106 63 F CA -1.117 57.016 58.000 0.222 0.000 0.911 63 F CB 2.059 41.195 39.000 0.227 0.000 1.190 63 F HN 0.475 nan 8.300 nan 0.000 0.448 64 T N -0.608 114.118 114.554 0.288 0.000 2.770 64 T HA 0.294 4.646 4.350 0.003 0.000 0.281 64 T C -2.010 172.828 174.700 0.229 0.000 0.981 64 T CA -1.699 60.534 62.100 0.222 0.000 0.955 64 T CB 1.069 70.025 68.868 0.146 0.000 1.060 64 T HN 0.292 nan 8.240 nan 0.000 0.531 65 P HA -0.020 nan 4.420 nan 0.000 0.221 65 P C 1.256 178.632 177.300 0.126 0.000 1.145 65 P CA 1.347 64.527 63.100 0.135 0.000 0.795 65 P CB -0.127 31.631 31.700 0.097 0.000 0.775 66 T N -6.593 108.039 114.554 0.131 0.000 2.954 66 T HA 0.314 4.666 4.350 0.003 0.000 0.252 66 T C 0.290 175.068 174.700 0.130 0.000 0.983 66 T CA -0.190 61.977 62.100 0.111 0.000 0.941 66 T CB 0.045 68.962 68.868 0.082 0.000 1.141 66 T HN -0.073 nan 8.240 nan 0.000 0.500 67 V N 0.538 120.548 119.914 0.161 0.000 3.147 67 V HA 0.447 4.568 4.120 0.003 0.000 0.299 67 V C -1.746 174.401 176.094 0.090 0.000 1.302 67 V CA -1.069 61.310 62.300 0.132 0.000 1.015 67 V CB 2.380 34.242 31.823 0.065 0.000 1.086 67 V HN 0.452 nan 8.190 nan 0.000 0.437 68 E N 2.360 122.515 120.200 -0.075 0.000 2.373 68 E HA 0.539 4.891 4.350 0.003 0.000 0.267 68 E C -0.741 175.715 176.600 -0.240 0.000 1.032 68 E CA -0.198 55.902 56.400 -0.500 0.000 0.889 68 E CB 1.476 30.739 29.700 -0.729 0.000 0.984 68 E HN 0.757 nan 8.360 nan 0.000 0.425 69 V N 1.498 121.286 119.914 -0.210 0.000 2.914 69 V HA 0.431 4.553 4.120 0.003 0.000 0.314 69 V C -2.329 173.704 176.094 -0.103 0.000 1.084 69 V CA -1.785 60.449 62.300 -0.111 0.000 0.963 69 V CB 1.378 33.156 31.823 -0.075 0.000 1.025 69 V HN 0.609 nan 8.190 nan 0.000 0.432 70 P HA 0.133 nan 4.420 nan 0.000 0.215 70 P C 0.193 177.393 177.300 -0.167 0.000 1.157 70 P CA 1.348 64.400 63.100 -0.080 0.000 0.868 70 P CB 0.248 31.915 31.700 -0.055 0.000 0.788 71 I N -3.778 116.543 120.570 -0.415 0.000 2.793 71 I HA 0.282 4.453 4.170 0.003 0.000 0.295 71 I C -1.997 173.617 176.117 -0.838 0.000 1.610 71 I CA -0.854 59.895 61.300 -0.919 0.000 0.986 71 I CB 1.611 39.301 38.000 -0.517 0.000 1.402 71 I HN -0.248 nan 8.210 nan 0.000 0.500 72 C N 4.219 122.888 119.300 -1.051 0.000 2.701 72 C HA 0.539 5.000 4.460 0.003 0.000 0.336 72 C C 1.278 176.110 174.990 -0.264 0.000 1.123 72 C CA -0.108 58.620 59.018 -0.484 0.000 1.326 72 C CB 0.894 28.437 27.740 -0.328 0.000 1.833 72 C HN 1.053 nan 8.230 nan 0.000 0.473 73 G N 1.409 110.155 108.800 -0.090 0.000 2.511 73 G HA2 -0.263 3.698 3.960 0.003 0.000 0.216 73 G HA3 -0.263 3.698 3.960 0.003 0.000 0.216 73 G C 1.206 176.166 174.900 0.101 0.000 1.218 73 G CA 1.953 47.081 45.100 0.047 0.000 0.788 73 G HN 1.033 nan 8.290 nan 0.000 0.560 74 H N -0.413 118.704 119.070 0.078 0.000 2.423 74 H HA 0.417 4.975 4.556 0.002 0.000 0.297 74 H C 2.478 177.727 175.328 -0.131 0.000 1.075 74 H CA 1.277 57.301 56.048 -0.039 0.000 1.342 74 H CB -0.236 29.599 29.762 0.122 0.000 1.395 74 H HN 0.330 nan 8.280 nan 0.000 0.530 75 A N 0.647 123.073 122.820 -0.657 0.000 1.968 75 A HA -0.107 4.214 4.320 0.003 0.000 0.217 75 A C 2.331 179.853 177.584 -0.103 0.000 1.169 75 A CA 1.559 53.352 52.037 -0.407 0.000 0.638 75 A CB -0.930 17.936 19.000 -0.223 0.000 0.812 75 A HN 0.550 nan 8.150 nan 0.000 0.446 76 T N -0.364 114.200 114.554 0.016 0.000 2.777 76 T HA -0.092 4.259 4.350 0.003 0.000 0.266 76 T C 1.886 176.604 174.700 0.030 0.000 1.040 76 T CA 1.500 63.666 62.100 0.110 0.000 1.141 76 T CB -0.328 68.618 68.868 0.130 0.000 0.868 76 T HN 0.158 nan 8.240 nan 0.000 0.444 77 V N 1.812 121.661 119.914 -0.108 0.000 2.261 77 V HA -0.170 3.952 4.120 0.003 0.000 0.246 77 V C 2.925 178.915 176.094 -0.174 0.000 1.047 77 V CA 1.745 63.931 62.300 -0.190 0.000 1.015 77 V CB -1.275 30.247 31.823 -0.502 0.000 0.642 77 V HN 0.520 nan 8.190 nan 0.000 0.446 78 A N 0.065 122.737 122.820 -0.246 0.000 1.892 78 A HA -0.210 4.112 4.320 0.003 0.000 0.218 78 A C 2.437 179.894 177.584 -0.213 0.000 1.188 78 A CA 2.503 54.403 52.037 -0.229 0.000 0.631 78 A CB -0.938 17.900 19.000 -0.271 0.000 0.822 78 A HN 0.600 nan 8.150 nan 0.000 0.447 79 A N -1.281 121.384 122.820 -0.259 0.000 1.865 79 A HA -0.222 4.099 4.320 0.003 0.000 0.217 79 A C 2.102 179.398 177.584 -0.480 0.000 1.191 79 A CA 1.679 53.475 52.037 -0.402 0.000 0.623 79 A CB -0.970 17.764 19.000 -0.443 0.000 0.826 79 A HN 0.681 nan 8.150 nan 0.000 0.444 80 H N -3.003 115.906 119.070 -0.268 0.000 2.462 80 H HA -0.088 4.469 4.556 0.002 0.000 0.292 80 H C 1.930 177.071 175.328 -0.311 0.000 1.049 80 H CA 1.641 57.518 56.048 -0.284 0.000 1.334 80 H CB -0.280 29.365 29.762 -0.195 0.000 1.404 80 H HN 0.719 nan 8.280 nan 0.000 0.544 81 Y N 1.450 121.605 120.300 -0.242 0.000 2.145 81 Y HA -0.229 4.322 4.550 0.002 0.000 0.286 81 Y C 2.505 178.166 175.900 -0.398 0.000 1.145 81 Y CA 1.234 59.164 58.100 -0.283 0.000 1.148 81 Y CB -0.469 37.866 38.460 -0.209 0.000 0.981 81 Y HN -0.147 nan 8.280 nan 0.000 0.507 82 V N 1.100 120.821 119.914 -0.321 0.000 2.255 82 V HA -0.355 3.766 4.120 0.003 0.000 0.247 82 V C 2.566 178.254 176.094 -0.675 0.000 1.051 82 V CA 2.461 64.426 62.300 -0.558 0.000 1.018 82 V CB -0.757 30.611 31.823 -0.757 0.000 0.641 82 V HN 0.406 nan 8.190 nan 0.000 0.445 83 R N 0.042 120.086 120.500 -0.760 0.000 2.073 83 R HA -0.151 4.190 4.340 0.003 0.000 0.234 83 R C 2.315 178.317 176.300 -0.496 0.000 1.134 83 R CA 1.695 57.339 56.100 -0.760 0.000 0.952 83 R CB -0.512 29.306 30.300 -0.803 0.000 0.850 83 R HN 0.474 nan 8.270 nan 0.000 0.433 84 A N 1.105 123.578 122.820 -0.578 0.000 1.908 84 A HA -0.212 4.109 4.320 0.003 0.000 0.218 84 A C 2.114 179.189 177.584 -0.848 0.000 1.181 84 A CA 1.720 53.316 52.037 -0.735 0.000 0.627 84 A CB -0.466 17.899 19.000 -1.060 0.000 0.818 84 A HN 0.377 nan 8.150 nan 0.000 0.445 85 K N -0.616 119.253 120.400 -0.884 0.000 2.062 85 K HA -0.013 4.309 4.320 0.003 0.000 0.205 85 K C 1.871 178.327 176.600 -0.241 0.000 1.051 85 K CA 1.224 57.193 56.287 -0.531 0.000 0.941 85 K CB -0.158 32.027 32.500 -0.525 0.000 0.719 85 K HN 0.269 nan 8.250 nan 0.000 0.440 86 V N 1.703 121.480 119.914 -0.228 0.000 2.358 86 V HA -0.212 3.909 4.120 0.003 0.000 0.246 86 V C 2.028 178.110 176.094 -0.020 0.000 1.047 86 V CA 1.458 63.722 62.300 -0.059 0.000 1.035 86 V CB -0.274 31.597 31.823 0.080 0.000 0.658 86 V HN 0.314 nan 8.190 nan 0.000 0.452 87 L N 0.352 121.545 121.223 -0.049 0.000 2.599 87 L HA 0.273 4.615 4.340 0.003 0.000 0.230 87 L C 1.618 178.472 176.870 -0.026 0.000 1.141 87 L CA 0.746 55.572 54.840 -0.023 0.000 0.877 87 L CB -0.760 41.287 42.059 -0.021 0.000 1.009 87 L HN 0.556 nan 8.230 nan 0.000 0.447 88 G N 1.344 110.124 108.800 -0.035 0.000 2.246 88 G HA2 -0.274 3.688 3.960 0.003 0.000 0.273 88 G HA3 -0.274 3.688 3.960 0.003 0.000 0.273 88 G C 0.160 175.094 174.900 0.057 0.000 1.055 88 G CA -0.128 44.992 45.100 0.033 0.000 0.851 88 G HN 0.242 nan 8.290 nan 0.000 0.500 89 L N -0.242 120.993 121.223 0.020 0.000 2.467 89 L HA 0.517 4.859 4.340 0.003 0.000 0.270 89 L C 1.607 178.585 176.870 0.179 0.000 1.205 89 L CA 0.254 55.124 54.840 0.050 0.000 0.828 89 L CB 0.436 42.472 42.059 -0.038 0.000 1.101 89 L HN 0.306 nan 8.230 nan 0.000 0.479 90 G N 0.871 109.735 108.800 0.106 0.000 2.641 90 G HA2 0.157 4.119 3.960 0.003 0.000 0.239 90 G HA3 0.157 4.119 3.960 0.003 0.000 0.239 90 G C -0.261 174.689 174.900 0.084 0.000 1.402 90 G CA -0.726 44.426 45.100 0.087 0.000 1.046 90 G HN 0.596 nan 8.290 nan 0.000 0.565 91 N N 0.249 118.969 118.700 0.032 0.000 2.452 91 N HA 0.315 5.057 4.740 0.003 0.000 0.266 91 N C 0.018 175.531 175.510 0.004 0.000 1.175 91 N CA 0.152 53.210 53.050 0.013 0.000 0.945 91 N CB 0.271 38.750 38.487 -0.013 0.000 1.063 91 N HN 0.733 nan 8.380 nan 0.000 0.472 92 C N -0.619 118.677 119.300 -0.007 0.000 3.311 92 C HA 0.633 5.095 4.460 0.003 0.000 0.325 92 C C -0.267 174.685 174.990 -0.064 0.000 1.352 92 C CA -0.929 58.075 59.018 -0.025 0.000 1.308 92 C CB 1.281 29.013 27.740 -0.013 0.000 1.619 92 C HN 0.502 nan 8.230 nan 0.000 0.469 93 T N 2.315 116.822 114.554 -0.078 0.000 2.786 93 T HA 0.687 5.039 4.350 0.003 0.000 0.283 93 T C -0.087 174.515 174.700 -0.164 0.000 0.992 93 T CA -0.168 61.839 62.100 -0.156 0.000 0.954 93 T CB 0.565 69.341 68.868 -0.153 0.000 0.934 93 T HN 0.865 nan 8.240 nan 0.000 0.440 94 I N -1.116 119.301 120.570 -0.254 0.000 3.206 94 I HA 0.869 5.041 4.170 0.003 0.000 0.313 94 I C -1.669 174.225 176.117 -0.370 0.000 1.103 94 I CA -1.607 59.595 61.300 -0.163 0.000 0.985 94 I CB 2.160 40.128 38.000 -0.055 0.000 1.240 94 I HN 0.519 nan 8.210 nan 0.000 0.464 95 W N 1.618 122.913 121.300 -0.009 0.000 2.702 95 W HA 0.571 5.233 4.660 0.003 0.000 0.331 95 W C -0.689 175.853 176.519 0.039 0.000 1.049 95 W CA -0.230 57.122 57.345 0.011 0.000 1.230 95 W CB 1.731 31.195 29.460 0.007 0.000 1.408 95 W HN 0.588 nan 8.180 nan 0.000 0.492 96 Q N 0.943 120.908 119.800 0.276 0.000 2.297 96 Q HA 0.863 5.205 4.340 0.003 0.000 0.268 96 Q C -0.829 175.293 176.000 0.204 0.000 1.045 96 Q CA -0.779 55.157 55.803 0.222 0.000 0.861 96 Q CB 2.250 31.140 28.738 0.254 0.000 1.344 96 Q HN 0.280 nan 8.270 nan 0.000 0.452 97 T N 1.632 116.262 114.554 0.126 0.000 2.863 97 T HA 0.688 5.039 4.350 0.003 0.000 0.285 97 T C -0.965 173.777 174.700 0.070 0.000 1.009 97 T CA -0.247 61.912 62.100 0.097 0.000 0.989 97 T CB 1.517 70.424 68.868 0.064 0.000 1.004 97 T HN 0.840 nan 8.240 nan 0.000 0.455 98 S N 1.974 117.712 115.700 0.063 0.000 2.727 98 S HA 0.476 4.947 4.470 0.003 0.000 0.278 98 S C 0.263 174.890 174.600 0.047 0.000 1.186 98 S CA -0.751 57.489 58.200 0.067 0.000 0.836 98 S CB 0.432 63.703 63.200 0.118 0.000 1.186 98 S HN 0.252 nan 8.310 nan 0.000 0.499 99 L N 0.998 122.247 121.223 0.044 0.000 2.191 99 L HA 0.251 4.593 4.340 0.003 0.000 0.212 99 L C 2.612 179.492 176.870 0.016 0.000 1.103 99 L CA 2.254 57.105 54.840 0.020 0.000 0.769 99 L CB -1.665 40.395 42.059 0.001 0.000 0.908 99 L HN 0.956 nan 8.230 nan 0.000 0.438 100 A N -1.713 121.109 122.820 0.003 0.000 2.238 100 A HA 0.491 4.812 4.320 0.003 0.000 0.208 100 A C 1.284 178.923 177.584 0.091 0.000 1.177 100 A CA 0.777 52.827 52.037 0.022 0.000 0.804 100 A CB -0.500 18.480 19.000 -0.033 0.000 0.823 100 A HN 0.517 nan 8.150 nan 0.000 0.482 101 G N -0.789 108.061 108.800 0.084 0.000 2.378 101 G HA2 -0.067 3.895 3.960 0.003 0.000 0.198 101 G HA3 -0.067 3.895 3.960 0.003 0.000 0.198 101 G C -0.524 174.493 174.900 0.195 0.000 1.223 101 G CA -0.317 44.863 45.100 0.133 0.000 1.088 101 G HN 0.298 nan 8.290 nan 0.000 0.530 102 K N 1.009 121.560 120.400 0.252 0.000 2.281 102 K HA 0.514 4.836 4.320 0.003 0.000 0.272 102 K C -1.045 175.856 176.600 0.501 0.000 1.048 102 K CA -0.477 56.002 56.287 0.321 0.000 0.898 102 K CB 0.482 33.098 32.500 0.193 0.000 1.128 102 K HN 0.529 nan 8.250 nan 0.000 0.460 103 H N 1.675 120.891 119.070 0.243 0.000 2.472 103 H HA 0.286 4.844 4.556 0.002 0.000 0.338 103 H C -0.287 175.025 175.328 -0.027 0.000 1.133 103 H CA -0.549 55.572 56.048 0.122 0.000 1.216 103 H CB 1.281 31.067 29.762 0.041 0.000 1.497 103 H HN 0.366 nan 8.280 nan 0.000 0.500 104 R N 1.924 122.233 120.500 -0.319 0.000 2.441 104 R HA 0.495 4.836 4.340 0.003 0.000 0.284 104 R C -1.179 174.844 176.300 -0.463 0.000 1.070 104 R CA -0.465 55.121 56.100 -0.857 0.000 1.047 104 R CB 0.503 30.141 30.300 -1.103 0.000 1.016 104 R HN 0.369 nan 8.270 nan 0.000 0.477 105 V N 2.951 122.569 119.914 -0.493 0.000 2.638 105 V HA 0.305 4.427 4.120 0.003 0.000 0.306 105 V C -0.444 175.438 176.094 -0.353 0.000 1.052 105 V CA -0.744 61.310 62.300 -0.410 0.000 0.885 105 V CB 2.309 33.760 31.823 -0.621 0.000 0.999 105 V HN 0.825 nan 8.190 nan 0.000 0.424 106 T N 5.928 120.329 114.554 -0.256 0.000 2.824 106 T HA 0.636 4.988 4.350 0.003 0.000 0.280 106 T C -0.468 174.157 174.700 -0.126 0.000 0.995 106 T CA -0.292 61.702 62.100 -0.177 0.000 1.009 106 T CB 0.925 69.712 68.868 -0.136 0.000 0.955 106 T HN 0.328 nan 8.240 nan 0.000 0.452 107 I N 3.050 123.572 120.570 -0.080 0.000 2.406 107 I HA 0.424 4.596 4.170 0.003 0.000 0.290 107 I C 0.169 176.310 176.117 0.040 0.000 0.999 107 I CA -0.678 60.620 61.300 -0.004 0.000 1.124 107 I CB 1.777 39.777 38.000 0.000 0.000 1.289 107 I HN 0.646 nan 8.210 nan 0.000 0.441 108 E N 4.975 125.222 120.200 0.078 0.000 2.187 108 E HA 0.397 4.749 4.350 0.003 0.000 0.268 108 E C -0.752 175.860 176.600 0.019 0.000 0.896 108 E CA -0.826 55.598 56.400 0.040 0.000 0.766 108 E CB 3.037 32.746 29.700 0.015 0.000 1.142 108 E HN 0.344 nan 8.360 nan 0.000 0.408 109 K N 2.500 122.853 120.400 -0.078 0.000 2.274 109 K HA 0.289 4.611 4.320 0.003 0.000 0.262 109 K C -1.578 174.953 176.600 -0.115 0.000 0.961 109 K CA -0.673 55.437 56.287 -0.296 0.000 0.833 109 K CB 0.870 33.172 32.500 -0.330 0.000 1.102 109 K HN 0.456 nan 8.250 nan 0.000 0.436 110 H N 3.550 122.475 119.070 -0.242 0.000 3.172 110 H HA 0.250 4.807 4.556 0.002 0.000 0.322 110 H C -1.251 173.992 175.328 -0.141 0.000 1.003 110 H CA -0.673 55.290 56.048 -0.143 0.000 1.466 110 H CB 0.232 29.942 29.762 -0.086 0.000 1.673 110 H HN 0.866 nan 8.280 nan 0.000 0.512 111 N N 4.083 122.762 118.700 -0.035 0.000 2.746 111 N HA -0.198 4.543 4.740 0.003 0.000 0.250 111 N C -0.684 174.745 175.510 -0.135 0.000 1.055 111 N CA 1.034 54.006 53.050 -0.130 0.000 0.699 111 N CB -0.800 37.530 38.487 -0.261 0.000 0.919 111 N HN 0.861 nan 8.380 nan 0.000 0.548 112 D N -2.409 117.898 120.400 -0.153 0.000 3.070 112 D HA -0.211 4.430 4.640 0.003 0.000 0.220 112 D C -0.309 175.875 176.300 -0.195 0.000 1.176 112 D CA 1.702 55.606 54.000 -0.160 0.000 0.924 112 D CB -0.423 40.343 40.800 -0.056 0.000 1.124 112 D HN 0.612 nan 8.370 nan 0.000 0.411 113 D N -1.443 118.805 120.400 -0.253 0.000 2.374 113 D HA 0.519 5.161 4.640 0.003 0.000 0.239 113 D C -0.593 175.512 176.300 -0.326 0.000 0.991 113 D CA -0.383 53.533 54.000 -0.139 0.000 0.960 113 D CB 1.066 41.867 40.800 0.000 0.000 1.284 113 D HN -0.075 nan 8.370 nan 0.000 0.512 114 Y N 0.109 120.472 120.300 0.105 0.000 2.492 114 Y HA 0.410 4.962 4.550 0.003 0.000 0.346 114 Y C 0.117 176.112 175.900 0.160 0.000 0.997 114 Y CA -0.884 57.258 58.100 0.069 0.000 1.025 114 Y CB 2.090 40.482 38.460 -0.114 0.000 1.263 114 Y HN 0.081 nan 8.280 nan 0.000 0.454 115 R N 3.425 124.071 120.500 0.244 0.000 2.561 115 R HA 0.650 4.992 4.340 0.003 0.000 0.297 115 R C -1.868 174.498 176.300 0.109 0.000 0.969 115 R CA -0.596 55.596 56.100 0.153 0.000 0.879 115 R CB 0.972 31.329 30.300 0.095 0.000 1.178 115 R HN 0.594 nan 8.270 nan 0.000 0.445 116 I N 2.500 123.111 120.570 0.068 0.000 2.404 116 I HA 0.349 4.521 4.170 0.003 0.000 0.293 116 I C -0.281 175.826 176.117 -0.016 0.000 0.992 116 I CA -0.598 60.703 61.300 0.002 0.000 1.149 116 I CB 1.772 39.763 38.000 -0.016 0.000 1.315 116 I HN 0.541 nan 8.210 nan 0.000 0.446 117 S N 6.935 122.600 115.700 -0.058 0.000 2.502 117 S HA 0.768 5.239 4.470 0.003 0.000 0.304 117 S C -0.382 174.164 174.600 -0.091 0.000 1.097 117 S CA -0.623 57.547 58.200 -0.051 0.000 1.045 117 S CB 1.917 65.085 63.200 -0.054 0.000 1.019 117 S HN 0.357 nan 8.310 nan 0.000 0.481 118 L N 2.111 123.305 121.223 -0.049 0.000 2.365 118 L HA 0.546 4.888 4.340 0.003 0.000 0.273 118 L C 0.048 176.893 176.870 -0.043 0.000 1.000 118 L CA -0.686 54.129 54.840 -0.043 0.000 0.819 118 L CB 1.815 43.886 42.059 0.019 0.000 1.284 118 L HN 0.544 nan 8.230 nan 0.000 0.418 119 E N 2.307 122.460 120.200 -0.078 0.000 2.229 119 E HA 0.203 4.554 4.350 0.003 0.000 0.283 119 E C -0.777 175.772 176.600 -0.085 0.000 1.030 119 E CA -0.278 56.062 56.400 -0.100 0.000 0.836 119 E CB 1.104 30.712 29.700 -0.153 0.000 1.068 119 E HN 0.487 nan 8.360 nan 0.000 0.401 120 Q N 1.277 121.039 119.800 -0.063 0.000 2.171 120 Q HA 0.391 4.732 4.340 0.003 0.000 0.217 120 Q C 0.429 176.389 176.000 -0.068 0.000 0.995 120 Q CA -0.770 55.007 55.803 -0.043 0.000 0.979 120 Q CB 1.028 29.743 28.738 -0.039 0.000 1.152 120 Q HN 0.641 nan 8.270 nan 0.000 0.525 121 G N -0.091 108.680 108.800 -0.048 0.000 2.588 121 G HA2 0.126 4.087 3.960 0.003 0.000 0.278 121 G HA3 0.126 4.087 3.960 0.003 0.000 0.278 121 G C -0.535 174.315 174.900 -0.083 0.000 1.307 121 G CA -0.483 44.579 45.100 -0.063 0.000 1.016 121 G HN 0.430 nan 8.290 nan 0.000 0.503 122 T N 2.544 117.046 114.554 -0.087 0.000 2.871 122 T HA 0.271 4.623 4.350 0.003 0.000 0.296 122 T C -2.079 172.536 174.700 -0.140 0.000 0.998 122 T CA -0.156 61.886 62.100 -0.096 0.000 1.162 122 T CB 0.856 69.673 68.868 -0.085 0.000 0.947 122 T HN 0.212 nan 8.240 nan 0.000 0.536 123 P HA 0.442 nan 4.420 nan 0.000 0.271 123 P C 0.053 177.126 177.300 -0.378 0.000 1.216 123 P CA -0.112 62.824 63.100 -0.274 0.000 0.771 123 P CB 0.740 32.322 31.700 -0.198 0.000 0.864 124 G N 0.963 109.394 108.800 -0.615 0.000 2.682 124 G HA2 0.749 4.711 3.960 0.003 0.000 0.290 124 G HA3 0.749 4.711 3.960 0.003 0.000 0.290 124 G C -2.002 172.290 174.900 -1.014 0.000 1.425 124 G CA -0.552 44.174 45.100 -0.624 0.000 0.807 124 G HN 0.272 nan 8.290 nan 0.000 0.482 125 F N -0.639 119.265 119.950 -0.076 0.000 2.613 125 F HA 0.542 5.071 4.527 0.002 0.000 0.310 125 F C 0.125 175.924 175.800 -0.003 0.000 1.085 125 F CA -0.821 57.162 58.000 -0.029 0.000 0.945 125 F CB 2.430 41.375 39.000 -0.091 0.000 1.298 125 F HN 0.404 nan 8.300 nan 0.000 0.455 126 E N 1.618 121.947 120.200 0.214 0.000 2.232 126 E HA 0.458 4.809 4.350 0.003 0.000 0.265 126 E C -2.565 174.142 176.600 0.177 0.000 1.001 126 E CA -2.135 54.351 56.400 0.144 0.000 0.870 126 E CB 0.981 30.737 29.700 0.092 0.000 1.175 126 E HN 0.190 nan 8.360 nan 0.000 0.407 127 P HA 0.053 nan 4.420 nan 0.000 0.266 127 P C -2.489 174.898 177.300 0.144 0.000 1.195 127 P CA -0.829 62.349 63.100 0.130 0.000 0.768 127 P CB -0.260 31.495 31.700 0.092 0.000 0.838 128 P HA 0.014 nan 4.420 nan 0.000 0.266 128 P C -0.483 176.889 177.300 0.120 0.000 1.193 128 P CA 0.420 63.617 63.100 0.162 0.000 0.770 128 P CB 0.283 32.072 31.700 0.148 0.000 0.836 129 L N 2.751 124.045 121.223 0.119 0.000 2.313 129 L HA 0.293 4.634 4.340 0.003 0.000 0.282 129 L C 0.965 177.882 176.870 0.078 0.000 1.092 129 L CA 0.249 55.145 54.840 0.094 0.000 0.831 129 L CB 0.185 42.304 42.059 0.100 0.000 1.159 129 L HN 0.429 nan 8.230 nan 0.000 0.442 130 E N 0.879 121.117 120.200 0.063 0.000 2.428 130 E HA 0.737 5.089 4.350 0.003 0.000 0.259 130 E C 0.335 176.959 176.600 0.039 0.000 0.930 130 E CA 0.180 56.609 56.400 0.049 0.000 0.823 130 E CB 1.743 31.470 29.700 0.045 0.000 1.403 130 E HN 0.620 nan 8.360 nan 0.000 0.415 131 G N 0.761 109.579 108.800 0.030 0.000 2.550 131 G HA2 -0.418 3.543 3.960 0.003 0.000 0.277 131 G HA3 -0.418 3.543 3.960 0.003 0.000 0.277 131 G C 0.953 175.865 174.900 0.022 0.000 1.190 131 G CA 0.596 45.711 45.100 0.024 0.000 0.971 131 G HN 0.629 nan 8.290 nan 0.000 0.559 132 E N -0.453 119.759 120.200 0.020 0.000 2.118 132 E HA -0.141 4.211 4.350 0.003 0.000 0.195 132 E C 2.706 179.317 176.600 0.020 0.000 0.992 132 E CA 2.046 58.456 56.400 0.016 0.000 0.804 132 E CB -0.323 29.386 29.700 0.016 0.000 0.741 132 E HN 0.548 nan 8.360 nan 0.000 0.458 133 T N 0.277 114.850 114.554 0.031 0.000 2.770 133 T HA -0.125 4.226 4.350 0.003 0.000 0.263 133 T C 1.868 176.594 174.700 0.044 0.000 1.039 133 T CA 1.133 63.259 62.100 0.044 0.000 1.142 133 T CB -0.201 68.702 68.868 0.059 0.000 0.868 133 T HN 0.168 nan 8.240 nan 0.000 0.435 134 R N 0.959 121.485 120.500 0.042 0.000 2.091 134 R HA -0.066 4.276 4.340 0.003 0.000 0.238 134 R C 2.569 178.876 176.300 0.012 0.000 1.136 134 R CA 1.481 57.602 56.100 0.036 0.000 0.959 134 R CB -0.436 29.886 30.300 0.036 0.000 0.856 134 R HN 0.375 nan 8.270 nan 0.000 0.437 135 A N 0.474 123.298 122.820 0.006 0.000 1.898 135 A HA -0.067 4.254 4.320 0.003 0.000 0.216 135 A C 2.289 179.858 177.584 -0.025 0.000 1.181 135 A CA 1.607 53.639 52.037 -0.008 0.000 0.620 135 A CB -0.628 18.370 19.000 -0.004 0.000 0.819 135 A HN 0.530 nan 8.150 nan 0.000 0.442 136 A N -0.403 122.404 122.820 -0.022 0.000 1.968 136 A HA 0.062 4.383 4.320 0.003 0.000 0.217 136 A C 2.073 179.605 177.584 -0.086 0.000 1.169 136 A CA 1.199 53.209 52.037 -0.045 0.000 0.638 136 A CB -0.489 18.496 19.000 -0.025 0.000 0.812 136 A HN 0.480 nan 8.150 nan 0.000 0.446 137 I N -0.455 120.077 120.570 -0.063 0.000 2.202 137 I HA -0.237 3.934 4.170 0.003 0.000 0.242 137 I C 2.277 178.309 176.117 -0.142 0.000 1.091 137 I CA 1.243 62.477 61.300 -0.110 0.000 1.368 137 I CB -0.249 37.753 38.000 0.004 0.000 1.058 137 I HN 0.294 nan 8.210 nan 0.000 0.410 138 I N 0.737 121.254 120.570 -0.088 0.000 2.179 138 I HA -0.318 3.854 4.170 0.003 0.000 0.242 138 I C 2.115 178.161 176.117 -0.118 0.000 1.088 138 I CA 1.738 62.985 61.300 -0.088 0.000 1.357 138 I CB -0.505 37.466 38.000 -0.049 0.000 1.051 138 I HN 0.299 nan 8.210 nan 0.000 0.409 139 N N 0.658 119.294 118.700 -0.108 0.000 2.166 139 N HA -0.146 4.596 4.740 0.003 0.000 0.186 139 N C 1.890 177.260 175.510 -0.232 0.000 1.019 139 N CA 1.098 54.083 53.050 -0.108 0.000 0.856 139 N CB -0.141 38.306 38.487 -0.067 0.000 0.993 139 N HN 0.324 nan 8.380 nan 0.000 0.426 140 A N 1.011 123.657 122.820 -0.290 0.000 2.067 140 A HA -0.000 4.321 4.320 0.003 0.000 0.219 140 A C 1.889 179.100 177.584 -0.622 0.000 1.158 140 A CA 0.781 52.555 52.037 -0.439 0.000 0.661 140 A CB -0.298 18.477 19.000 -0.374 0.000 0.801 140 A HN 0.191 nan 8.150 nan 0.000 0.452 141 L N -1.840 119.105 121.223 -0.463 0.000 2.591 141 L HA 0.105 4.446 4.340 0.003 0.000 0.228 141 L C 0.139 176.846 176.870 -0.271 0.000 1.133 141 L CA 0.088 54.691 54.840 -0.396 0.000 0.880 141 L CB -0.642 41.270 42.059 -0.247 0.000 1.033 141 L HN 0.636 nan 8.230 nan 0.000 0.450 142 H N -1.329 117.670 119.070 -0.119 0.000 2.791 142 H HA -0.152 4.406 4.556 0.003 0.000 0.302 142 H C -0.077 175.209 175.328 -0.071 0.000 1.198 142 H CA -0.031 55.965 56.048 -0.087 0.000 1.145 142 H CB -1.768 27.945 29.762 -0.083 0.000 1.385 142 H HN 0.270 nan 8.280 nan 0.000 0.409 143 L N -0.463 120.757 121.223 -0.004 0.000 2.341 143 L HA 0.664 5.006 4.340 0.003 0.000 0.267 143 L C 1.089 177.948 176.870 -0.017 0.000 1.022 143 L CA -0.337 54.494 54.840 -0.015 0.000 0.844 143 L CB 1.620 43.654 42.059 -0.042 0.000 1.436 143 L HN 0.327 nan 8.230 nan 0.000 0.483 144 T N -4.778 109.764 114.554 -0.019 0.000 2.858 144 T HA 0.279 4.631 4.350 0.003 0.000 0.285 144 T C 0.582 175.268 174.700 -0.022 0.000 1.052 144 T CA -0.727 61.362 62.100 -0.018 0.000 1.009 144 T CB 1.641 70.501 68.868 -0.012 0.000 1.241 144 T HN 0.434 nan 8.240 nan 0.000 0.542 145 E N 0.373 120.562 120.200 -0.017 0.000 2.171 145 E HA -0.179 4.173 4.350 0.003 0.000 0.197 145 E C 1.441 178.030 176.600 -0.018 0.000 0.997 145 E CA 1.554 57.944 56.400 -0.016 0.000 0.810 145 E CB -0.378 29.317 29.700 -0.010 0.000 0.738 145 E HN 0.820 nan 8.360 nan 0.000 0.467 146 D N 0.523 120.913 120.400 -0.017 0.000 2.309 146 D HA -0.131 4.511 4.640 0.003 0.000 0.212 146 D C 0.970 177.256 176.300 -0.024 0.000 0.968 146 D CA 0.824 54.813 54.000 -0.018 0.000 0.882 146 D CB 0.125 40.916 40.800 -0.015 0.000 0.918 146 D HN 0.057 nan 8.370 nan 0.000 0.503 147 D N -0.519 119.863 120.400 -0.030 0.000 2.354 147 D HA 0.007 4.649 4.640 0.003 0.000 0.209 147 D C 0.428 176.695 176.300 -0.055 0.000 1.015 147 D CA 0.011 53.987 54.000 -0.041 0.000 0.867 147 D CB 0.613 41.388 40.800 -0.042 0.000 0.933 147 D HN 0.244 nan 8.370 nan 0.000 0.520 148 I N 1.625 122.166 120.570 -0.048 0.000 2.519 148 I HA 0.058 4.230 4.170 0.003 0.000 0.287 148 I C 0.612 176.702 176.117 -0.046 0.000 1.047 148 I CA -1.058 60.209 61.300 -0.056 0.000 1.381 148 I CB 0.520 38.499 38.000 -0.035 0.000 1.417 148 I HN -0.159 nan 8.210 nan 0.000 0.540 149 L N 8.834 130.024 121.223 -0.056 0.000 2.513 149 L HA 0.183 4.525 4.340 0.003 0.000 0.272 149 L C -1.992 174.874 176.870 -0.007 0.000 1.187 149 L CA -1.050 53.772 54.840 -0.031 0.000 0.895 149 L CB -0.520 41.524 42.059 -0.025 0.000 1.147 149 L HN 0.367 nan 8.230 nan 0.000 0.483 150 P HA 0.193 nan 4.420 nan 0.000 0.266 150 P C 0.609 177.906 177.300 -0.006 0.000 1.195 150 P CA 0.632 63.729 63.100 -0.006 0.000 0.768 150 P CB 0.564 32.260 31.700 -0.008 0.000 0.838 151 G N 1.426 110.221 108.800 -0.009 0.000 2.155 151 G HA2 -0.238 3.723 3.960 0.003 0.000 0.257 151 G HA3 -0.238 3.723 3.960 0.003 0.000 0.257 151 G C -0.251 174.626 174.900 -0.038 0.000 0.983 151 G CA -0.125 44.963 45.100 -0.019 0.000 0.676 151 G HN 0.461 nan 8.290 nan 0.000 0.528 152 L N 1.179 122.392 121.223 -0.018 0.000 2.362 152 L HA 0.594 4.936 4.340 0.003 0.000 0.271 152 L C -1.846 175.056 176.870 0.053 0.000 1.002 152 L CA -2.335 52.488 54.840 -0.028 0.000 0.818 152 L CB 2.436 44.545 42.059 0.084 0.000 1.298 152 L HN -0.045 nan 8.230 nan 0.000 0.420 153 P HA 0.332 nan 4.420 nan 0.000 0.279 153 P C -0.817 176.621 177.300 0.231 0.000 1.252 153 P CA -0.414 62.771 63.100 0.142 0.000 0.811 153 P CB 1.423 33.209 31.700 0.144 0.000 1.035 154 I N 1.556 122.216 120.570 0.150 0.000 2.371 154 I HA 0.283 4.454 4.170 0.003 0.000 0.290 154 I C 0.591 176.811 176.117 0.172 0.000 1.028 154 I CA 0.157 61.533 61.300 0.127 0.000 1.345 154 I CB 0.541 38.595 38.000 0.090 0.000 1.407 154 I HN 0.378 nan 8.210 nan 0.000 0.501 155 Q N 5.193 125.102 119.800 0.182 0.000 2.327 155 Q HA 0.319 4.660 4.340 0.003 0.000 0.265 155 Q C -1.738 174.380 176.000 0.196 0.000 0.993 155 Q CA -0.668 55.286 55.803 0.252 0.000 0.885 155 Q CB 2.529 31.552 28.738 0.475 0.000 1.379 155 Q HN 0.412 nan 8.270 nan 0.000 0.408 156 V N 2.578 122.592 119.914 0.166 0.000 2.485 156 V HA 0.490 4.611 4.120 0.003 0.000 0.287 156 V C 0.191 176.399 176.094 0.190 0.000 1.022 156 V CA 0.569 62.934 62.300 0.108 0.000 1.067 156 V CB 0.423 32.275 31.823 0.049 0.000 0.967 156 V HN 0.740 nan 8.190 nan 0.000 0.479 157 A N 4.311 127.210 122.820 0.131 0.000 2.384 157 A HA 0.912 5.233 4.320 0.003 0.000 0.312 157 A C -0.222 177.296 177.584 -0.109 0.000 1.113 157 A CA -0.560 51.525 52.037 0.080 0.000 0.779 157 A CB 2.260 21.422 19.000 0.270 0.000 1.307 157 A HN 0.720 nan 8.150 nan 0.000 0.436 158 T N -0.499 113.903 114.554 -0.253 0.000 2.932 158 T HA 0.554 4.906 4.350 0.003 0.000 0.318 158 T C -0.150 174.412 174.700 -0.231 0.000 1.265 158 T CA 0.369 62.347 62.100 -0.204 0.000 1.036 158 T CB 1.277 70.039 68.868 -0.177 0.000 1.209 158 T HN 1.271 nan 8.240 nan 0.000 0.484 159 T N 0.291 114.753 114.554 -0.153 0.000 3.296 159 T HA 0.578 4.930 4.350 0.003 0.000 0.285 159 T C 1.239 175.895 174.700 -0.073 0.000 1.014 159 T CA 0.469 62.496 62.100 -0.122 0.000 0.920 159 T CB 0.224 69.034 68.868 -0.097 0.000 1.143 159 T HN 1.282 nan 8.240 nan 0.000 0.522 160 G N 1.226 109.964 108.800 -0.103 0.000 3.134 160 G HA2 -0.059 3.903 3.960 0.003 0.000 0.195 160 G HA3 -0.059 3.903 3.960 0.003 0.000 0.195 160 G C -0.480 174.172 174.900 -0.415 0.000 1.054 160 G CA -0.710 44.296 45.100 -0.157 0.000 0.828 160 G HN 0.621 nan 8.290 nan 0.000 0.462 161 H N 1.408 120.420 119.070 -0.097 0.000 2.991 161 H HA 0.637 5.194 4.556 0.003 0.000 0.304 161 H C 0.267 175.526 175.328 -0.115 0.000 1.040 161 H CA -0.036 55.954 56.048 -0.096 0.000 1.410 161 H CB 1.360 31.069 29.762 -0.090 0.000 1.529 161 H HN 0.461 nan 8.280 nan 0.000 0.509 162 S N 3.569 119.234 115.700 -0.059 0.000 2.576 162 S HA 0.455 4.927 4.470 0.003 0.000 0.276 162 S C -0.131 174.414 174.600 -0.092 0.000 1.339 162 S CA -0.621 57.528 58.200 -0.085 0.000 1.039 162 S CB 1.050 64.195 63.200 -0.091 0.000 0.902 162 S HN 0.420 nan 8.310 nan 0.000 0.516 163 K N 1.518 121.858 120.400 -0.101 0.000 2.502 163 K HA 0.392 4.714 4.320 0.003 0.000 0.257 163 K C -1.430 175.127 176.600 -0.072 0.000 0.938 163 K CA -0.772 55.448 56.287 -0.111 0.000 0.819 163 K CB 2.062 34.487 32.500 -0.125 0.000 1.333 163 K HN 0.528 nan 8.250 nan 0.000 0.434 164 V N 3.595 123.457 119.914 -0.086 0.000 2.427 164 V HA 0.168 4.289 4.120 0.003 0.000 0.268 164 V C 0.459 176.614 176.094 0.101 0.000 1.046 164 V CA -0.381 61.919 62.300 0.000 0.000 0.970 164 V CB 0.325 32.144 31.823 -0.007 0.000 1.001 164 V HN 0.557 nan 8.190 nan 0.000 0.476 165 M N 6.563 126.177 119.600 0.024 0.000 2.184 165 M HA 0.419 4.900 4.480 0.003 0.000 0.351 165 M C -0.453 175.828 176.300 -0.031 0.000 1.395 165 M CA 0.179 55.454 55.300 -0.043 0.000 1.117 165 M CB 0.438 32.690 32.600 -0.581 0.000 1.708 165 M HN 0.427 nan 8.290 nan 0.000 0.468 166 I N 6.893 127.485 120.570 0.038 0.000 2.537 166 I HA 0.247 4.419 4.170 0.003 0.000 0.276 166 I C -2.092 173.838 176.117 -0.312 0.000 1.063 166 I CA -1.604 59.658 61.300 -0.064 0.000 1.144 166 I CB 1.720 39.731 38.000 0.019 0.000 1.252 166 I HN 0.343 nan 8.210 nan 0.000 0.480 167 P HA 0.259 nan 4.420 nan 0.000 0.281 167 P C -0.724 176.319 177.300 -0.428 0.000 1.286 167 P CA 0.008 62.674 63.100 -0.723 0.000 0.772 167 P CB 0.872 32.401 31.700 -0.286 0.000 0.862 168 L N 3.376 124.307 121.223 -0.488 0.000 2.344 168 L HA 0.442 4.784 4.340 0.003 0.000 0.272 168 L C 1.104 177.860 176.870 -0.190 0.000 1.035 168 L CA -1.169 53.515 54.840 -0.260 0.000 0.807 168 L CB 1.324 43.253 42.059 -0.216 0.000 1.237 168 L HN 0.209 nan 8.230 nan 0.000 0.442 169 K N 2.308 122.640 120.400 -0.113 0.000 2.355 169 K HA 0.089 4.410 4.320 0.003 0.000 0.270 169 K C -1.513 175.049 176.600 -0.064 0.000 1.003 169 K CA -1.280 54.964 56.287 -0.072 0.000 0.957 169 K CB 0.693 33.164 32.500 -0.049 0.000 0.939 169 K HN 0.335 nan 8.250 nan 0.000 0.482 170 P HA -0.135 nan 4.420 nan 0.000 0.222 170 P C 0.094 177.378 177.300 -0.027 0.000 1.147 170 P CA 1.310 64.392 63.100 -0.029 0.000 0.790 170 P CB 0.289 31.980 31.700 -0.013 0.000 0.780 171 E N -0.528 119.656 120.200 -0.027 0.000 2.358 171 E HA 0.003 4.354 4.350 0.003 0.000 0.195 171 E C 0.510 177.095 176.600 -0.024 0.000 1.010 171 E CA 0.117 56.504 56.400 -0.022 0.000 0.856 171 E CB -0.400 29.288 29.700 -0.019 0.000 0.795 171 E HN 0.075 nan 8.360 nan 0.000 0.504 172 V N 2.292 122.187 119.914 -0.033 0.000 2.572 172 V HA -0.039 4.082 4.120 0.003 0.000 0.291 172 V C 0.334 176.414 176.094 -0.024 0.000 1.039 172 V CA -0.191 62.090 62.300 -0.032 0.000 1.055 172 V CB 0.900 32.696 31.823 -0.046 0.000 0.969 172 V HN 0.087 nan 8.190 nan 0.000 0.482 173 D N 4.107 124.498 120.400 -0.015 0.000 2.470 173 D HA 0.113 4.755 4.640 0.003 0.000 0.226 173 D C 0.936 177.236 176.300 0.001 0.000 1.196 173 D CA 0.084 54.080 54.000 -0.007 0.000 0.979 173 D CB 0.505 41.303 40.800 -0.003 0.000 1.059 173 D HN 0.574 nan 8.370 nan 0.000 0.515 174 I N 2.237 122.806 120.570 -0.002 0.000 2.361 174 I HA -0.250 3.922 4.170 0.003 0.000 0.251 174 I C 0.974 177.116 176.117 0.041 0.000 1.133 174 I CA 0.969 62.276 61.300 0.011 0.000 1.413 174 I CB 0.378 38.371 38.000 -0.010 0.000 1.073 174 I HN 0.160 nan 8.210 nan 0.000 0.424 175 D N 1.068 121.486 120.400 0.030 0.000 2.263 175 D HA -0.097 4.545 4.640 0.003 0.000 0.208 175 D C 1.927 178.258 176.300 0.051 0.000 0.971 175 D CA 1.183 55.207 54.000 0.041 0.000 0.867 175 D CB 0.001 40.816 40.800 0.025 0.000 0.929 175 D HN 0.455 nan 8.370 nan 0.000 0.492 176 A N -0.056 122.788 122.820 0.039 0.000 2.218 176 A HA 0.138 4.459 4.320 0.003 0.000 0.209 176 A C 0.933 178.544 177.584 0.045 0.000 1.168 176 A CA -0.196 51.862 52.037 0.035 0.000 0.804 176 A CB -0.250 18.760 19.000 0.017 0.000 0.834 176 A HN 0.141 nan 8.150 nan 0.000 0.482 177 L N 0.805 122.066 121.223 0.063 0.000 2.499 177 L HA 0.109 4.450 4.340 0.003 0.000 0.273 177 L C 0.479 177.377 176.870 0.045 0.000 1.195 177 L CA 0.117 54.986 54.840 0.049 0.000 0.882 177 L CB 0.793 42.892 42.059 0.066 0.000 1.133 177 L HN 0.140 nan 8.230 nan 0.000 0.483 178 S N 4.361 120.067 115.700 0.010 0.000 2.395 178 S HA 0.428 4.900 4.470 0.003 0.000 0.207 178 S C -2.325 172.241 174.600 -0.056 0.000 1.454 178 S CA -1.248 56.950 58.200 -0.004 0.000 1.211 178 S CB 0.707 63.929 63.200 0.037 0.000 1.093 178 S HN 0.309 nan 8.310 nan 0.000 0.472 179 P HA 0.148 nan 4.420 nan 0.000 0.271 179 P C -0.626 176.521 177.300 -0.255 0.000 1.218 179 P CA -0.378 62.460 63.100 -0.436 0.000 0.780 179 P CB 0.409 31.648 31.700 -0.769 0.000 0.901 180 D N 2.385 122.597 120.400 -0.315 0.000 2.367 180 D HA 0.003 4.644 4.640 0.003 0.000 0.255 180 D C 0.970 177.159 176.300 -0.184 0.000 1.300 180 D CA 0.270 54.167 54.000 -0.171 0.000 0.959 180 D CB 0.063 40.750 40.800 -0.189 0.000 1.064 180 D HN 0.254 nan 8.370 nan 0.000 0.509 181 L N 3.334 124.487 121.223 -0.116 0.000 2.141 181 L HA -0.156 4.186 4.340 0.003 0.000 0.209 181 L C 1.951 178.791 176.870 -0.051 0.000 1.094 181 L CA 0.491 55.279 54.840 -0.086 0.000 0.763 181 L CB -0.274 41.771 42.059 -0.023 0.000 0.908 181 L HN 0.282 nan 8.230 nan 0.000 0.437 182 N N 0.532 119.210 118.700 -0.038 0.000 2.120 182 N HA -0.144 4.598 4.740 0.003 0.000 0.188 182 N C 1.895 177.386 175.510 -0.033 0.000 1.024 182 N CA 1.531 54.570 53.050 -0.019 0.000 0.852 182 N CB -0.336 38.145 38.487 -0.010 0.000 1.003 182 N HN 0.303 nan 8.380 nan 0.000 0.424 183 A N 0.970 123.746 122.820 -0.073 0.000 1.930 183 A HA 0.006 4.328 4.320 0.003 0.000 0.217 183 A C 2.322 179.836 177.584 -0.117 0.000 1.175 183 A CA 0.709 52.691 52.037 -0.091 0.000 0.627 183 A CB -0.576 18.347 19.000 -0.128 0.000 0.815 183 A HN 0.186 nan 8.150 nan 0.000 0.443 184 L N -0.853 120.258 121.223 -0.187 0.000 2.017 184 L HA -0.161 4.181 4.340 0.003 0.000 0.208 184 L C 2.811 179.727 176.870 0.076 0.000 1.073 184 L CA 1.872 56.558 54.840 -0.256 0.000 0.745 184 L CB -1.029 40.798 42.059 -0.387 0.000 0.894 184 L HN 0.340 nan 8.230 nan 0.000 0.432 185 T N 0.050 114.650 114.554 0.076 0.000 2.665 185 T HA -0.230 4.122 4.350 0.003 0.000 0.268 185 T C 1.949 176.711 174.700 0.102 0.000 1.035 185 T CA 1.504 63.673 62.100 0.115 0.000 1.151 185 T CB -0.245 68.665 68.868 0.071 0.000 0.862 185 T HN 0.470 nan 8.240 nan 0.000 0.438 186 A N 0.800 123.657 122.820 0.062 0.000 1.933 186 A HA -0.020 4.301 4.320 0.003 0.000 0.218 186 A C 2.275 179.906 177.584 0.079 0.000 1.175 186 A CA 1.244 53.312 52.037 0.053 0.000 0.628 186 A CB -0.725 18.290 19.000 0.025 0.000 0.814 186 A HN 0.541 nan 8.150 nan 0.000 0.444 187 I N -0.461 120.175 120.570 0.110 0.000 2.252 187 I HA -0.198 3.973 4.170 0.003 0.000 0.245 187 I C 2.646 178.895 176.117 0.219 0.000 1.102 187 I CA 1.277 62.678 61.300 0.170 0.000 1.385 187 I CB -0.213 37.908 38.000 0.202 0.000 1.064 187 I HN 0.208 nan 8.210 nan 0.000 0.414 188 S N 0.538 116.403 115.700 0.274 0.000 2.370 188 S HA -0.194 4.278 4.470 0.003 0.000 0.226 188 S C 1.967 176.611 174.600 0.073 0.000 1.033 188 S CA 1.309 59.594 58.200 0.143 0.000 1.011 188 S CB -0.168 63.120 63.200 0.147 0.000 0.852 188 S HN 0.369 nan 8.310 nan 0.000 0.457 189 K N 0.832 121.278 120.400 0.077 0.000 2.057 189 K HA -0.090 4.231 4.320 0.003 0.000 0.207 189 K C 2.257 178.882 176.600 0.042 0.000 1.049 189 K CA 1.215 57.531 56.287 0.050 0.000 0.931 189 K CB -0.157 32.371 32.500 0.046 0.000 0.714 189 K HN 0.077 nan 8.250 nan 0.000 0.440 190 K N 1.742 122.174 120.400 0.053 0.000 2.057 190 K HA -0.096 4.226 4.320 0.003 0.000 0.206 190 K C 1.842 178.467 176.600 0.041 0.000 1.050 190 K CA 1.205 57.519 56.287 0.045 0.000 0.935 190 K CB -0.037 32.493 32.500 0.051 0.000 0.715 190 K HN 0.314 nan 8.250 nan 0.000 0.439 191 I N -4.077 116.521 120.570 0.046 0.000 3.860 191 I HA 0.354 4.526 4.170 0.003 0.000 0.319 191 I C 0.773 176.894 176.117 0.007 0.000 1.279 191 I CA 0.378 61.698 61.300 0.032 0.000 1.220 191 I CB 0.158 38.185 38.000 0.045 0.000 1.027 191 I HN 0.206 nan 8.210 nan 0.000 0.428 192 G N 1.636 110.436 108.800 0.001 0.000 2.225 192 G HA2 -0.293 3.668 3.960 0.003 0.000 0.264 192 G HA3 -0.293 3.668 3.960 0.003 0.000 0.264 192 G C -0.127 174.746 174.900 -0.044 0.000 1.060 192 G CA 0.137 45.228 45.100 -0.015 0.000 0.833 192 G HN 0.611 nan 8.290 nan 0.000 0.498 193 C N 0.304 119.559 119.300 -0.075 0.000 2.551 193 C HA 0.669 5.130 4.460 0.003 0.000 0.332 193 C C 0.858 175.722 174.990 -0.210 0.000 1.139 193 C CA -0.746 58.186 59.018 -0.144 0.000 1.328 193 C CB 0.920 28.546 27.740 -0.190 0.000 1.903 193 C HN 0.387 nan 8.230 nan 0.000 0.459 194 N N 2.425 121.032 118.700 -0.154 0.000 2.280 194 N HA 0.195 4.936 4.740 0.003 0.000 0.192 194 N C 0.342 175.784 175.510 -0.113 0.000 1.109 194 N CA 0.359 53.352 53.050 -0.095 0.000 0.855 194 N CB 1.074 39.550 38.487 -0.019 0.000 0.974 194 N HN 0.893 nan 8.380 nan 0.000 0.482 195 G N 0.070 108.721 108.800 -0.249 0.000 2.662 195 G HA2 0.599 4.560 3.960 0.003 0.000 0.302 195 G HA3 0.599 4.560 3.960 0.003 0.000 0.302 195 G C -1.483 173.249 174.900 -0.280 0.000 1.389 195 G CA -0.403 44.615 45.100 -0.136 0.000 0.998 195 G HN -0.062 nan 8.290 nan 0.000 0.502 196 F N 1.057 121.108 119.950 0.169 0.000 2.482 196 F HA 0.575 5.103 4.527 0.003 0.000 0.331 196 F C -0.558 175.424 175.800 0.303 0.000 1.115 196 F CA -0.929 57.194 58.000 0.204 0.000 0.955 196 F CB 2.539 41.653 39.000 0.191 0.000 1.136 196 F HN 0.357 nan 8.300 nan 0.000 0.452 197 F N 6.222 126.311 119.950 0.231 0.000 2.550 197 F HA 0.451 4.979 4.527 0.002 0.000 0.348 197 F C -2.585 173.353 175.800 0.229 0.000 1.219 197 F CA -3.257 54.837 58.000 0.156 0.000 1.203 197 F CB 0.588 39.606 39.000 0.031 0.000 1.436 197 F HN 0.120 nan 8.300 nan 0.000 0.541 198 P HA 0.204 nan 4.420 nan 0.000 0.271 198 P C -1.001 176.126 177.300 -0.288 0.000 1.220 198 P CA 0.377 63.422 63.100 -0.091 0.000 0.768 198 P CB 0.778 32.483 31.700 0.009 0.000 0.848 199 F N 0.416 120.122 119.950 -0.406 0.000 2.662 199 F HA 0.681 5.210 4.527 0.003 0.000 0.312 199 F C -1.227 174.473 175.800 -0.167 0.000 1.113 199 F CA -1.214 56.554 58.000 -0.387 0.000 0.951 199 F CB 1.607 40.309 39.000 -0.497 0.000 1.344 199 F HN 0.413 nan 8.300 nan 0.000 0.462 200 Q N 1.489 121.249 119.800 -0.067 0.000 2.456 200 Q HA 0.727 5.068 4.340 0.003 0.000 0.283 200 Q C -1.893 174.171 176.000 0.107 0.000 1.084 200 Q CA -1.029 54.716 55.803 -0.096 0.000 0.801 200 Q CB 3.131 31.817 28.738 -0.085 0.000 1.434 200 Q HN 0.818 nan 8.270 nan 0.000 0.419 201 I N 1.500 122.123 120.570 0.089 0.000 2.359 201 I HA 0.372 4.543 4.170 0.003 0.000 0.294 201 I C 0.025 176.191 176.117 0.081 0.000 0.987 201 I CA -0.857 60.529 61.300 0.144 0.000 1.225 201 I CB 1.419 39.517 38.000 0.163 0.000 1.366 201 I HN 0.423 nan 8.210 nan 0.000 0.466 202 R N 6.422 126.969 120.500 0.079 0.000 2.421 202 R HA 0.189 4.531 4.340 0.003 0.000 0.305 202 R C -2.315 174.011 176.300 0.044 0.000 1.039 202 R CA -1.551 54.574 56.100 0.042 0.000 1.003 202 R CB -0.215 30.102 30.300 0.028 0.000 0.959 202 R HN 0.252 nan 8.270 nan 0.000 0.427 203 P HA -0.053 nan 4.420 nan 0.000 0.261 203 P C 0.627 177.945 177.300 0.030 0.000 1.183 203 P CA 0.778 63.894 63.100 0.028 0.000 0.761 203 P CB 0.606 32.315 31.700 0.016 0.000 0.785 204 G N 1.889 110.710 108.800 0.035 0.000 2.155 204 G HA2 -0.266 3.695 3.960 0.003 0.000 0.257 204 G HA3 -0.266 3.695 3.960 0.003 0.000 0.257 204 G C -0.067 174.858 174.900 0.042 0.000 0.983 204 G CA 0.079 45.200 45.100 0.034 0.000 0.676 204 G HN 0.571 nan 8.290 nan 0.000 0.528 205 K N -0.742 119.690 120.400 0.055 0.000 2.477 205 K HA 0.391 4.713 4.320 0.003 0.000 0.255 205 K C -0.851 175.800 176.600 0.086 0.000 0.952 205 K CA -1.116 55.210 56.287 0.066 0.000 0.826 205 K CB 1.018 33.557 32.500 0.065 0.000 1.331 205 K HN -0.026 nan 8.250 nan 0.000 0.437 206 N N 2.954 121.708 118.700 0.089 0.000 3.245 206 N HA 0.107 4.849 4.740 0.003 0.000 0.296 206 N C -1.230 174.350 175.510 0.116 0.000 1.254 206 N CA 0.241 53.353 53.050 0.104 0.000 1.190 206 N CB 0.121 38.663 38.487 0.092 0.000 1.460 206 N HN 0.466 nan 8.380 nan 0.000 0.538 207 E N -0.764 119.520 120.200 0.138 0.000 2.372 207 E HA 0.396 4.748 4.350 0.003 0.000 0.279 207 E C -0.799 175.920 176.600 0.198 0.000 0.946 207 E CA -0.795 55.713 56.400 0.180 0.000 0.769 207 E CB 1.952 31.773 29.700 0.202 0.000 1.230 207 E HN 0.290 nan 8.360 nan 0.000 0.442 208 T N -1.137 113.567 114.554 0.250 0.000 2.896 208 T HA 0.633 4.985 4.350 0.003 0.000 0.297 208 T C -1.154 173.692 174.700 0.243 0.000 1.108 208 T CA -0.969 61.278 62.100 0.245 0.000 1.004 208 T CB 1.734 70.761 68.868 0.264 0.000 1.159 208 T HN 0.271 nan 8.240 nan 0.000 0.499 209 D N -0.410 120.090 120.400 0.167 0.000 2.505 209 D HA 0.669 5.311 4.640 0.003 0.000 0.249 209 D C -0.126 176.196 176.300 0.036 0.000 1.082 209 D CA -0.376 53.688 54.000 0.107 0.000 0.839 209 D CB 1.824 42.645 40.800 0.035 0.000 1.317 209 D HN 0.946 nan 8.370 nan 0.000 0.497 210 G N 1.139 109.923 108.800 -0.026 0.000 2.680 210 G HA2 0.779 4.741 3.960 0.003 0.000 0.290 210 G HA3 0.779 4.741 3.960 0.003 0.000 0.290 210 G C -1.115 173.665 174.900 -0.199 0.000 1.355 210 G CA -0.843 44.067 45.100 -0.316 0.000 0.903 210 G HN 0.332 nan 8.290 nan 0.000 0.474 211 R N 0.153 120.458 120.500 -0.325 0.000 2.604 211 R HA 0.459 4.800 4.340 0.003 0.000 0.281 211 R C -1.249 174.925 176.300 -0.210 0.000 1.020 211 R CA -0.939 55.008 56.100 -0.256 0.000 0.899 211 R CB 2.485 32.603 30.300 -0.303 0.000 1.205 211 R HN 0.401 nan 8.270 nan 0.000 0.450 212 M N 4.112 123.592 119.600 -0.200 0.000 2.078 212 M HA 0.401 4.883 4.480 0.003 0.000 0.320 212 M C -1.745 174.414 176.300 -0.234 0.000 0.969 212 M CA -0.722 54.585 55.300 0.012 0.000 0.929 212 M CB 0.699 33.364 32.600 0.108 0.000 1.504 212 M HN 0.520 nan 8.290 nan 0.000 0.419 213 F N 2.561 122.631 119.950 0.200 0.000 2.415 213 F HA 0.383 4.912 4.527 0.003 0.000 0.348 213 F C 0.865 176.804 175.800 0.231 0.000 1.119 213 F CA -0.350 57.756 58.000 0.176 0.000 1.069 213 F CB 1.523 40.609 39.000 0.144 0.000 1.124 213 F HN 0.608 nan 8.300 nan 0.000 0.472 214 S N 1.891 117.778 115.700 0.311 0.000 2.526 214 S HA 0.241 4.712 4.470 0.003 0.000 0.220 214 S C -2.233 172.480 174.600 0.188 0.000 1.159 214 S CA -0.916 57.421 58.200 0.229 0.000 1.196 214 S CB 0.300 63.570 63.200 0.117 0.000 1.225 214 S HN 0.352 nan 8.310 nan 0.000 0.432 215 P HA -0.046 nan 4.420 nan 0.000 0.221 215 P C 1.528 178.898 177.300 0.117 0.000 1.145 215 P CA 1.306 64.494 63.100 0.146 0.000 0.795 215 P CB -0.062 31.714 31.700 0.127 0.000 0.775 216 A N 0.638 123.538 122.820 0.132 0.000 2.015 216 A HA -0.086 4.235 4.320 0.003 0.000 0.219 216 A C 1.924 179.552 177.584 0.073 0.000 1.163 216 A CA 1.160 53.257 52.037 0.099 0.000 0.646 216 A CB -1.285 17.779 19.000 0.106 0.000 0.806 216 A HN 0.406 nan 8.150 nan 0.000 0.448 217 I N -5.354 115.259 120.570 0.072 0.000 3.856 217 I HA 0.577 4.749 4.170 0.003 0.000 0.333 217 I C 0.989 177.141 176.117 0.059 0.000 1.525 217 I CA 0.316 61.650 61.300 0.057 0.000 1.173 217 I CB -0.044 37.983 38.000 0.046 0.000 1.175 217 I HN 0.237 nan 8.210 nan 0.000 0.424 218 G N 1.929 110.768 108.800 0.066 0.000 2.184 218 G HA2 -0.204 3.757 3.960 0.003 0.000 0.264 218 G HA3 -0.204 3.757 3.960 0.003 0.000 0.264 218 G C 0.057 174.998 174.900 0.067 0.000 0.975 218 G CA 0.128 45.266 45.100 0.063 0.000 0.642 218 G HN 0.401 nan 8.290 nan 0.000 0.536 219 I N 1.833 122.447 120.570 0.073 0.000 2.359 219 I HA 0.270 4.442 4.170 0.003 0.000 0.284 219 I C 1.803 177.978 176.117 0.097 0.000 1.018 219 I CA -0.578 60.764 61.300 0.071 0.000 1.173 219 I CB 1.030 39.062 38.000 0.052 0.000 1.326 219 I HN -0.101 nan 8.210 nan 0.000 0.462 220 V N 4.952 124.930 119.914 0.107 0.000 2.261 220 V HA -0.112 4.010 4.120 0.003 0.000 0.246 220 V C 0.997 177.207 176.094 0.193 0.000 1.047 220 V CA 1.601 63.998 62.300 0.161 0.000 1.015 220 V CB -0.177 31.735 31.823 0.147 0.000 0.642 220 V HN 0.758 nan 8.190 nan 0.000 0.446 221 E N -0.346 119.907 120.200 0.088 0.000 2.278 221 E HA 0.286 4.637 4.350 0.003 0.000 0.272 221 E C -1.711 174.858 176.600 -0.052 0.000 0.890 221 E CA -0.562 55.811 56.400 -0.045 0.000 0.770 221 E CB 1.856 31.481 29.700 -0.126 0.000 1.212 221 E HN 0.296 nan 8.360 nan 0.000 0.415 222 D N 4.513 124.864 120.400 -0.082 0.000 2.210 222 D HA 0.249 4.891 4.640 0.003 0.000 0.249 222 D C -1.802 174.445 176.300 -0.089 0.000 1.078 222 D CA -2.191 51.764 54.000 -0.076 0.000 0.875 222 D CB 1.804 42.556 40.800 -0.081 0.000 1.175 222 D HN 0.161 nan 8.370 nan 0.000 0.440 223 P HA -0.046 nan 4.420 nan 0.000 0.214 223 P C -0.554 176.712 177.300 -0.057 0.000 1.162 223 P CA 0.646 63.715 63.100 -0.052 0.000 0.879 223 P CB 0.318 32.002 31.700 -0.027 0.000 0.786 224 V N -1.406 118.455 119.914 -0.088 0.000 2.610 224 V HA 0.278 4.400 4.120 0.003 0.000 0.298 224 V C -0.753 175.221 176.094 -0.200 0.000 1.067 224 V CA -0.461 61.760 62.300 -0.132 0.000 0.894 224 V CB 1.697 33.470 31.823 -0.083 0.000 1.015 224 V HN -0.160 nan 8.190 nan 0.000 0.432 225 T N 3.114 117.514 114.554 -0.255 0.000 2.912 225 T HA 0.352 4.704 4.350 0.003 0.000 0.326 225 T C 1.307 175.807 174.700 -0.333 0.000 1.080 225 T CA 0.185 62.137 62.100 -0.247 0.000 1.000 225 T CB 1.514 70.243 68.868 -0.232 0.000 1.008 225 T HN 0.865 nan 8.240 nan 0.000 0.473 226 G N 2.484 111.123 108.800 -0.269 0.000 2.469 226 G HA2 -0.244 3.718 3.960 0.003 0.000 0.220 226 G HA3 -0.244 3.718 3.960 0.003 0.000 0.220 226 G C 1.257 176.022 174.900 -0.224 0.000 1.136 226 G CA 0.689 45.646 45.100 -0.239 0.000 0.759 226 G HN 0.676 nan 8.290 nan 0.000 0.562 227 N N 0.283 118.860 118.700 -0.205 0.000 2.512 227 N HA 0.174 4.915 4.740 0.003 0.000 0.183 227 N C 2.179 177.519 175.510 -0.284 0.000 1.073 227 N CA 0.374 53.310 53.050 -0.191 0.000 0.911 227 N CB 0.039 38.438 38.487 -0.148 0.000 0.964 227 N HN 0.409 nan 8.380 nan 0.000 0.447 228 A N 0.721 123.261 122.820 -0.465 0.000 1.920 228 A HA 0.097 4.418 4.320 0.003 0.000 0.209 228 A C 1.863 178.903 177.584 -0.907 0.000 1.229 228 A CA 0.364 51.912 52.037 -0.816 0.000 0.671 228 A CB -0.053 18.160 19.000 -1.311 0.000 0.886 228 A HN 0.148 nan 8.150 nan 0.000 0.461 229 N N 0.538 118.799 118.700 -0.732 0.000 2.244 229 N HA -0.119 4.622 4.740 0.003 0.000 0.183 229 N C 1.808 177.146 175.510 -0.287 0.000 1.016 229 N CA 1.301 54.070 53.050 -0.468 0.000 0.866 229 N CB -0.241 38.044 38.487 -0.337 0.000 0.980 229 N HN 0.480 nan 8.380 nan 0.000 0.430 230 G N 2.243 110.894 108.800 -0.250 0.000 2.414 230 G HA2 -0.145 3.816 3.960 0.003 0.000 0.215 230 G HA3 -0.145 3.816 3.960 0.003 0.000 0.215 230 G C -0.814 174.016 174.900 -0.116 0.000 1.188 230 G CA 0.449 45.458 45.100 -0.151 0.000 0.783 230 G HN 0.313 nan 8.290 nan 0.000 0.537 231 P HA -0.104 nan 4.420 nan 0.000 0.218 231 P C 2.014 179.329 177.300 0.026 0.000 1.148 231 P CA 0.960 64.012 63.100 -0.079 0.000 0.822 231 P CB -0.114 31.508 31.700 -0.130 0.000 0.784 232 M N -0.580 118.954 119.600 -0.111 0.000 2.080 232 M HA -0.109 4.372 4.480 0.003 0.000 0.260 232 M C 2.030 178.388 176.300 0.095 0.000 1.068 232 M CA 2.533 57.765 55.300 -0.115 0.000 1.109 232 M CB -1.152 31.233 32.600 -0.358 0.000 1.342 232 M HN -0.063 nan 8.290 nan 0.000 0.405 233 G N -0.319 108.502 108.800 0.035 0.000 2.446 233 G HA2 -0.219 3.742 3.960 0.003 0.000 0.217 233 G HA3 -0.219 3.742 3.960 0.003 0.000 0.217 233 G C 1.517 176.518 174.900 0.168 0.000 1.168 233 G CA 1.178 46.328 45.100 0.085 0.000 0.771 233 G HN 0.655 nan 8.290 nan 0.000 0.551 234 A N -0.165 122.763 122.820 0.179 0.000 1.908 234 A HA -0.101 4.221 4.320 0.003 0.000 0.218 234 A C 2.185 180.073 177.584 0.507 0.000 1.181 234 A CA 1.682 53.880 52.037 0.268 0.000 0.627 234 A CB -0.766 18.338 19.000 0.173 0.000 0.818 234 A HN 0.606 nan 8.150 nan 0.000 0.445 235 W N 0.479 122.016 121.300 0.394 0.000 2.388 235 W HA -0.099 4.562 4.660 0.002 0.000 0.294 235 W C 1.705 178.401 176.519 0.295 0.000 1.212 235 W CA 1.688 59.278 57.345 0.408 0.000 1.271 235 W CB -0.193 29.526 29.460 0.430 0.000 1.126 235 W HN 0.254 nan 8.180 nan 0.000 0.535 236 L N -0.363 121.178 121.223 0.529 0.000 2.083 236 L HA -0.247 4.095 4.340 0.003 0.000 0.209 236 L C 2.208 179.162 176.870 0.139 0.000 1.083 236 L CA 1.072 56.114 54.840 0.336 0.000 0.752 236 L CB -1.109 41.159 42.059 0.349 0.000 0.899 236 L HN -0.113 nan 8.230 nan 0.000 0.433 237 V N -0.891 119.099 119.914 0.127 0.000 2.323 237 V HA -0.293 3.828 4.120 0.003 0.000 0.244 237 V C 2.432 178.516 176.094 -0.017 0.000 1.041 237 V CA 1.944 64.272 62.300 0.047 0.000 1.025 237 V CB -0.616 31.204 31.823 -0.005 0.000 0.656 237 V HN 0.507 nan 8.190 nan 0.000 0.451 238 H N -0.311 118.655 119.070 -0.174 0.000 2.422 238 H HA -0.159 4.399 4.556 0.003 0.000 0.298 238 H C 1.991 176.937 175.328 -0.635 0.000 1.098 238 H CA 1.918 57.707 56.048 -0.431 0.000 1.315 238 H CB -0.021 29.298 29.762 -0.738 0.000 1.382 238 H HN 0.514 nan 8.280 nan 0.000 0.523 239 H N -0.627 118.149 119.070 -0.490 0.000 2.549 239 H HA 0.097 4.655 4.556 0.003 0.000 0.279 239 H C 0.551 175.703 175.328 -0.293 0.000 1.018 239 H CA 0.480 56.210 56.048 -0.531 0.000 1.175 239 H CB -0.035 29.243 29.762 -0.806 0.000 1.485 239 H HN 0.361 nan 8.280 nan 0.000 0.543 240 N N 0.978 119.620 118.700 -0.096 0.000 2.714 240 N HA -0.175 4.567 4.740 0.003 0.000 0.252 240 N C 0.787 176.307 175.510 0.017 0.000 1.014 240 N CA 0.536 53.586 53.050 -0.000 0.000 0.735 240 N CB -1.332 37.134 38.487 -0.035 0.000 0.924 240 N HN 0.068 nan 8.380 nan 0.000 0.540 241 V N -0.913 119.031 119.914 0.050 0.000 2.535 241 V HA 0.064 4.185 4.120 0.003 0.000 0.246 241 V C 1.410 177.565 176.094 0.103 0.000 1.045 241 V CA 1.190 63.537 62.300 0.080 0.000 1.058 241 V CB -0.113 31.801 31.823 0.151 0.000 0.689 241 V HN 0.342 nan 8.190 nan 0.000 0.461 242 L N 1.276 122.579 121.223 0.134 0.000 2.333 242 L HA 0.489 4.830 4.340 0.003 0.000 0.269 242 L C -2.472 174.465 176.870 0.112 0.000 1.010 242 L CA -1.874 53.044 54.840 0.129 0.000 0.818 242 L CB 2.037 44.192 42.059 0.161 0.000 1.306 242 L HN 0.039 nan 8.230 nan 0.000 0.430 243 P HA 0.282 nan 4.420 nan 0.000 0.275 243 P C -1.559 175.761 177.300 0.034 0.000 1.227 243 P CA 0.049 63.126 63.100 -0.037 0.000 0.781 243 P CB 0.891 32.578 31.700 -0.023 0.000 0.906 244 H N -1.430 117.651 119.070 0.018 0.000 2.948 244 H HA 0.361 4.918 4.556 0.002 0.000 0.315 244 H C -0.184 175.151 175.328 0.011 0.000 1.360 244 H CA -0.823 55.236 56.048 0.017 0.000 1.125 244 H CB -0.083 29.692 29.762 0.021 0.000 1.844 244 H HN 0.222 nan 8.280 nan 0.000 0.529 245 D N -0.492 120.029 120.400 0.202 0.000 2.319 245 D HA 0.141 4.783 4.640 0.003 0.000 0.230 245 D C 1.395 177.797 176.300 0.169 0.000 1.094 245 D CA 0.365 54.436 54.000 0.118 0.000 0.856 245 D CB -0.437 40.408 40.800 0.075 0.000 0.915 245 D HN 1.186 nan 8.370 nan 0.000 0.517 246 G N 0.527 109.574 108.800 0.413 0.000 2.179 246 G HA2 -0.342 3.619 3.960 0.003 0.000 0.260 246 G HA3 -0.342 3.619 3.960 0.003 0.000 0.260 246 G C 1.001 175.968 174.900 0.113 0.000 0.977 246 G CA 0.440 45.710 45.100 0.284 0.000 0.641 246 G HN 0.434 nan 8.290 nan 0.000 0.533 247 N N -1.107 117.639 118.700 0.077 0.000 2.529 247 N HA 0.290 5.032 4.740 0.003 0.000 0.231 247 N C 0.195 175.691 175.510 -0.023 0.000 1.072 247 N CA 1.279 54.338 53.050 0.015 0.000 0.854 247 N CB 1.151 39.652 38.487 0.024 0.000 1.465 247 N HN 0.464 nan 8.380 nan 0.000 0.452 248 V N 1.747 121.651 119.914 -0.017 0.000 2.932 248 V HA 0.420 4.542 4.120 0.003 0.000 0.307 248 V C -1.346 174.731 176.094 -0.029 0.000 1.147 248 V CA -0.981 61.298 62.300 -0.035 0.000 0.951 248 V CB 2.863 34.682 31.823 -0.008 0.000 1.031 248 V HN 0.004 nan 8.190 nan 0.000 0.426 249 L N 4.468 125.658 121.223 -0.055 0.000 2.313 249 L HA 0.695 5.037 4.340 0.003 0.000 0.283 249 L C -0.221 176.660 176.870 0.017 0.000 1.013 249 L CA -0.091 54.749 54.840 0.001 0.000 0.816 249 L CB 1.356 43.403 42.059 -0.021 0.000 1.236 249 L HN 0.645 nan 8.230 nan 0.000 0.419 250 R N 4.560 125.083 120.500 0.038 0.000 2.343 250 R HA 0.735 5.076 4.340 0.003 0.000 0.320 250 R C -1.457 174.870 176.300 0.045 0.000 0.956 250 R CA -0.800 55.319 56.100 0.031 0.000 0.836 250 R CB 1.953 32.270 30.300 0.029 0.000 1.151 250 R HN 0.480 nan 8.270 nan 0.000 0.450 251 V N 3.276 123.211 119.914 0.035 0.000 2.531 251 V HA 0.279 4.400 4.120 0.003 0.000 0.301 251 V C -0.212 175.892 176.094 0.017 0.000 1.034 251 V CA -0.999 61.329 62.300 0.047 0.000 0.865 251 V CB 2.139 33.996 31.823 0.057 0.000 0.995 251 V HN 0.626 nan 8.190 nan 0.000 0.424 252 K N 3.177 123.595 120.400 0.029 0.000 2.273 252 K HA 0.482 4.804 4.320 0.003 0.000 0.287 252 K C 0.506 177.076 176.600 -0.050 0.000 1.089 252 K CA -0.111 56.153 56.287 -0.038 0.000 0.909 252 K CB 1.127 33.625 32.500 -0.002 0.000 1.123 252 K HN 0.938 nan 8.250 nan 0.000 0.473 253 G N 3.070 111.800 108.800 -0.118 0.000 2.353 253 G HA2 0.165 4.126 3.960 0.003 0.000 0.284 253 G HA3 0.165 4.126 3.960 0.003 0.000 0.284 253 G C -0.622 174.157 174.900 -0.202 0.000 1.172 253 G CA -0.385 44.676 45.100 -0.065 0.000 0.854 253 G HN 0.621 nan 8.290 nan 0.000 0.485 254 H N 0.767 119.852 119.070 0.026 0.000 2.569 254 H HA 0.537 5.095 4.556 0.002 0.000 0.357 254 H C -0.641 174.702 175.328 0.024 0.000 1.153 254 H CA -0.380 55.678 56.048 0.017 0.000 1.193 254 H CB 2.515 32.291 29.762 0.025 0.000 1.602 254 H HN 0.527 nan 8.280 nan 0.000 0.523 255 Q N -0.071 119.797 119.800 0.114 0.000 2.426 255 Q HA 0.389 4.731 4.340 0.003 0.000 0.278 255 Q C -0.170 175.853 176.000 0.039 0.000 1.007 255 Q CA 0.048 55.891 55.803 0.066 0.000 0.850 255 Q CB 2.120 30.886 28.738 0.046 0.000 1.427 255 Q HN 1.001 nan 8.270 nan 0.000 0.391 256 G N 2.079 110.887 108.800 0.014 0.000 2.159 256 G HA2 -0.281 3.681 3.960 0.003 0.000 0.227 256 G HA3 -0.281 3.681 3.960 0.003 0.000 0.227 256 G C 0.565 175.478 174.900 0.023 0.000 0.986 256 G CA 0.526 45.630 45.100 0.006 0.000 0.651 256 G HN 0.634 nan 8.290 nan 0.000 0.523 257 R N 0.613 121.131 120.500 0.030 0.000 2.083 257 R HA 0.119 4.460 4.340 0.003 0.000 0.237 257 R C 3.023 179.340 176.300 0.029 0.000 1.137 257 R CA 2.407 58.527 56.100 0.033 0.000 0.951 257 R CB -0.460 29.857 30.300 0.028 0.000 0.851 257 R HN 0.760 nan 8.270 nan 0.000 0.434 258 A N 0.663 123.498 122.820 0.025 0.000 1.978 258 A HA -0.127 4.195 4.320 0.003 0.000 0.220 258 A C 2.054 179.659 177.584 0.035 0.000 1.170 258 A CA 1.165 53.222 52.037 0.034 0.000 0.636 258 A CB -0.432 18.596 19.000 0.046 0.000 0.810 258 A HN 0.372 nan 8.150 nan 0.000 0.448 259 L N -1.172 120.068 121.223 0.028 0.000 2.552 259 L HA 0.112 4.453 4.340 0.003 0.000 0.227 259 L C 1.680 178.574 176.870 0.040 0.000 1.146 259 L CA 0.512 55.371 54.840 0.032 0.000 0.858 259 L CB -0.306 41.765 42.059 0.020 0.000 0.969 259 L HN 0.590 nan 8.230 nan 0.000 0.451 260 G N 1.018 109.843 108.800 0.041 0.000 2.198 260 G HA2 -0.310 3.651 3.960 0.003 0.000 0.260 260 G HA3 -0.310 3.651 3.960 0.003 0.000 0.260 260 G C 0.466 175.404 174.900 0.064 0.000 1.025 260 G CA -0.024 45.105 45.100 0.049 0.000 0.769 260 G HN 0.455 nan 8.290 nan 0.000 0.507 261 R N 0.356 120.891 120.500 0.058 0.000 2.795 261 R HA 0.199 4.541 4.340 0.003 0.000 0.320 261 R C -0.760 175.576 176.300 0.060 0.000 1.223 261 R CA -0.601 55.539 56.100 0.067 0.000 1.305 261 R CB 0.367 30.703 30.300 0.059 0.000 1.318 261 R HN 0.384 nan 8.270 nan 0.000 0.636 262 D N 0.649 121.089 120.400 0.066 0.000 2.493 262 D HA 0.209 4.850 4.640 0.003 0.000 0.240 262 D C 0.676 177.022 176.300 0.076 0.000 1.142 262 D CA 1.245 55.289 54.000 0.073 0.000 0.872 262 D CB 0.949 41.798 40.800 0.082 0.000 1.173 262 D HN 0.378 nan 8.370 nan 0.000 0.467 263 G N 0.975 109.818 108.800 0.072 0.000 2.695 263 G HA2 0.649 4.611 3.960 0.003 0.000 0.290 263 G HA3 0.649 4.611 3.960 0.003 0.000 0.290 263 G C -1.280 173.622 174.900 0.003 0.000 1.410 263 G CA -0.947 44.191 45.100 0.062 0.000 0.844 263 G HN 0.364 nan 8.290 nan 0.000 0.478 264 M N 0.491 120.075 119.600 -0.027 0.000 2.267 264 M HA 0.595 5.076 4.480 0.003 0.000 0.289 264 M C -1.701 174.517 176.300 -0.136 0.000 1.043 264 M CA -0.740 54.458 55.300 -0.169 0.000 0.928 264 M CB 1.659 34.154 32.600 -0.174 0.000 1.613 264 M HN 0.339 nan 8.290 nan 0.000 0.450 265 I N 1.886 122.297 120.570 -0.264 0.000 2.436 265 I HA 0.382 4.553 4.170 0.003 0.000 0.289 265 I C -0.386 175.642 176.117 -0.148 0.000 1.010 265 I CA -0.528 60.619 61.300 -0.255 0.000 1.098 265 I CB 2.362 40.047 38.000 -0.525 0.000 1.266 265 I HN 0.738 nan 8.210 nan 0.000 0.434 266 E N 5.053 125.221 120.200 -0.054 0.000 2.194 266 E HA 0.349 4.700 4.350 0.003 0.000 0.284 266 E C -1.010 175.570 176.600 -0.034 0.000 1.035 266 E CA -0.380 55.998 56.400 -0.037 0.000 0.836 266 E CB 1.755 31.454 29.700 -0.003 0.000 1.070 266 E HN 0.268 nan 8.360 nan 0.000 0.401 267 V N 3.827 123.717 119.914 -0.040 0.000 2.370 267 V HA 0.260 4.382 4.120 0.003 0.000 0.283 267 V C -0.071 176.012 176.094 -0.019 0.000 1.023 267 V CA -0.651 61.626 62.300 -0.039 0.000 0.857 267 V CB 1.656 33.449 31.823 -0.052 0.000 0.985 267 V HN 0.658 nan 8.190 nan 0.000 0.443 268 T N 4.700 119.242 114.554 -0.020 0.000 2.772 268 T HA 0.531 4.882 4.350 0.003 0.000 0.288 268 T C -0.303 174.382 174.700 -0.024 0.000 0.994 268 T CA -0.367 61.722 62.100 -0.017 0.000 0.951 268 T CB 1.412 70.269 68.868 -0.019 0.000 0.933 268 T HN 0.342 nan 8.240 nan 0.000 0.447 269 V N 4.101 124.001 119.914 -0.024 0.000 2.357 269 V HA 0.337 4.458 4.120 0.003 0.000 0.284 269 V C 0.600 176.666 176.094 -0.047 0.000 1.018 269 V CA -0.838 61.444 62.300 -0.030 0.000 0.841 269 V CB 1.405 33.217 31.823 -0.019 0.000 0.991 269 V HN 0.920 nan 8.190 nan 0.000 0.437 270 T N 6.789 121.318 114.554 -0.042 0.000 2.884 270 T HA 0.551 4.903 4.350 0.003 0.000 0.298 270 T C -0.056 174.613 174.700 -0.052 0.000 0.998 270 T CA 0.264 62.338 62.100 -0.043 0.000 1.124 270 T CB 0.363 69.211 68.868 -0.034 0.000 0.931 270 T HN 0.406 nan 8.240 nan 0.000 0.531 271 I N 2.909 123.440 120.570 -0.066 0.000 2.474 271 I HA 0.548 4.720 4.170 0.003 0.000 0.294 271 I C 0.230 176.325 176.117 -0.036 0.000 1.005 271 I CA -0.839 60.413 61.300 -0.080 0.000 1.113 271 I CB 1.948 39.837 38.000 -0.184 0.000 1.289 271 I HN 0.345 nan 8.210 nan 0.000 0.436 272 R N 5.052 125.541 120.500 -0.019 0.000 2.502 272 R HA 0.247 4.589 4.340 0.003 0.000 0.298 272 R C -1.167 175.137 176.300 0.007 0.000 1.018 272 R CA -0.376 55.723 56.100 -0.002 0.000 0.899 272 R CB 0.808 31.107 30.300 -0.001 0.000 1.181 272 R HN 0.690 nan 8.270 nan 0.000 0.444 273 D N 3.998 124.406 120.400 0.014 0.000 2.699 273 D HA -0.245 4.397 4.640 0.003 0.000 0.239 273 D C -0.587 175.724 176.300 0.018 0.000 1.136 273 D CA 1.018 55.028 54.000 0.017 0.000 0.668 273 D CB -0.662 40.144 40.800 0.010 0.000 1.060 273 D HN 0.897 nan 8.370 nan 0.000 0.429 274 N N -1.124 117.596 118.700 0.034 0.000 2.753 274 N HA -0.205 4.537 4.740 0.003 0.000 0.251 274 N C -0.347 175.165 175.510 0.003 0.000 1.097 274 N CA 1.212 54.288 53.050 0.042 0.000 0.786 274 N CB -0.322 38.196 38.487 0.052 0.000 1.137 274 N HN 0.512 nan 8.380 nan 0.000 0.566 275 Q N -0.099 119.707 119.800 0.011 0.000 2.345 275 Q HA 0.486 4.827 4.340 0.003 0.000 0.268 275 Q C -2.365 173.659 176.000 0.040 0.000 1.054 275 Q CA -1.614 54.220 55.803 0.052 0.000 0.835 275 Q CB 1.729 30.514 28.738 0.078 0.000 1.339 275 Q HN 0.046 nan 8.270 nan 0.000 0.447 276 P HA 0.114 nan 4.420 nan 0.000 0.276 276 P C 0.005 177.323 177.300 0.029 0.000 1.253 276 P CA 0.232 63.364 63.100 0.053 0.000 0.766 276 P CB 1.200 32.969 31.700 0.115 0.000 0.845 277 E N 3.161 123.360 120.200 -0.001 0.000 2.079 277 E HA 0.011 4.362 4.350 0.003 0.000 0.191 277 E C 0.326 176.911 176.600 -0.026 0.000 0.961 277 E CA 0.600 56.993 56.400 -0.011 0.000 0.823 277 E CB 0.349 30.041 29.700 -0.014 0.000 0.789 277 E HN 0.310 nan 8.360 nan 0.000 0.459 278 K N 0.309 120.690 120.400 -0.030 0.000 2.468 278 K HA 0.387 4.708 4.320 0.003 0.000 0.252 278 K C -1.784 174.791 176.600 -0.041 0.000 0.932 278 K CA -0.580 55.682 56.287 -0.041 0.000 0.794 278 K CB 2.298 34.773 32.500 -0.041 0.000 1.241 278 K HN -0.121 nan 8.250 nan 0.000 0.428 279 V N 2.760 122.644 119.914 -0.049 0.000 2.487 279 V HA 0.442 4.563 4.120 0.003 0.000 0.298 279 V C -0.662 175.402 176.094 -0.051 0.000 1.028 279 V CA -0.627 61.645 62.300 -0.046 0.000 0.860 279 V CB 1.873 33.666 31.823 -0.051 0.000 0.991 279 V HN 0.866 nan 8.190 nan 0.000 0.427 280 T N 6.015 120.542 114.554 -0.044 0.000 2.863 280 T HA 0.721 5.073 4.350 0.003 0.000 0.285 280 T C -0.378 174.304 174.700 -0.030 0.000 1.009 280 T CA -0.272 61.803 62.100 -0.041 0.000 0.989 280 T CB 1.474 70.316 68.868 -0.045 0.000 1.004 280 T HN 0.665 nan 8.240 nan 0.000 0.455 281 I N -0.592 119.971 120.570 -0.012 0.000 2.603 281 I HA 0.901 5.073 4.170 0.003 0.000 0.300 281 I C -0.504 175.649 176.117 0.060 0.000 1.017 281 I CA -0.651 60.657 61.300 0.013 0.000 1.098 281 I CB 2.253 40.261 38.000 0.014 0.000 1.279 281 I HN 0.407 nan 8.210 nan 0.000 0.437 282 S N 2.141 117.897 115.700 0.092 0.000 2.549 282 S HA 0.948 5.420 4.470 0.003 0.000 0.280 282 S C -0.331 174.397 174.600 0.213 0.000 1.109 282 S CA -0.655 57.610 58.200 0.109 0.000 0.905 282 S CB 1.969 65.200 63.200 0.052 0.000 1.081 282 S HN 1.191 nan 8.310 nan 0.000 0.477 283 G N 0.143 109.047 108.800 0.172 0.000 2.646 283 G HA2 0.619 4.581 3.960 0.003 0.000 0.291 283 G HA3 0.619 4.581 3.960 0.003 0.000 0.291 283 G C -1.032 173.881 174.900 0.022 0.000 1.445 283 G CA -0.385 44.829 45.100 0.190 0.000 0.814 283 G HN 0.648 nan 8.290 nan 0.000 0.495 284 T N -1.401 113.148 114.554 -0.008 0.000 2.844 284 T HA 0.908 5.260 4.350 0.003 0.000 0.274 284 T C -0.098 174.415 174.700 -0.312 0.000 0.991 284 T CA 0.491 62.544 62.100 -0.077 0.000 0.983 284 T CB 1.421 70.291 68.868 0.003 0.000 1.310 284 T HN 1.955 nan 8.240 nan 0.000 0.596 285 A N -0.164 122.291 122.820 -0.607 0.000 2.586 285 A HA 0.723 5.045 4.320 0.003 0.000 0.290 285 A C -1.573 175.493 177.584 -0.864 0.000 1.086 285 A CA -0.490 51.079 52.037 -0.780 0.000 0.665 285 A CB 1.232 19.672 19.000 -0.933 0.000 1.279 285 A HN 1.078 nan 8.150 nan 0.000 0.423 286 V N 0.985 120.584 119.914 -0.525 0.000 2.686 286 V HA 0.612 4.734 4.120 0.003 0.000 0.306 286 V C -1.309 174.678 176.094 -0.178 0.000 1.065 286 V CA -0.587 61.541 62.300 -0.286 0.000 0.894 286 V CB 1.446 33.164 31.823 -0.175 0.000 1.004 286 V HN 0.747 nan 8.190 nan 0.000 0.424 287 I N 7.593 128.154 120.570 -0.015 0.000 2.322 287 I HA 0.209 4.381 4.170 0.003 0.000 0.292 287 I C 1.182 177.279 176.117 -0.035 0.000 1.060 287 I CA -0.036 61.283 61.300 0.031 0.000 1.309 287 I CB 1.318 39.437 38.000 0.199 0.000 1.415 287 I HN 0.636 nan 8.210 nan 0.000 0.492 288 L N 7.066 128.181 121.223 -0.180 0.000 2.072 288 L HA 0.057 4.399 4.340 0.003 0.000 0.205 288 L C 0.163 177.033 176.870 -0.001 0.000 1.079 288 L CA 1.069 55.781 54.840 -0.214 0.000 0.752 288 L CB -0.337 41.453 42.059 -0.449 0.000 0.906 288 L HN 0.597 nan 8.230 nan 0.000 0.436 289 F N -2.127 117.826 119.950 0.004 0.000 2.770 289 F HA 0.537 5.065 4.527 0.002 0.000 0.313 289 F C -0.793 175.030 175.800 0.039 0.000 1.154 289 F CA -1.678 56.312 58.000 -0.017 0.000 0.923 289 F CB 0.827 39.770 39.000 -0.094 0.000 1.301 289 F HN 0.038 nan 8.300 nan 0.000 0.449 290 H N 0.106 119.266 119.070 0.149 0.000 3.046 290 H HA 0.991 5.548 4.556 0.002 0.000 0.361 290 H C -1.704 173.541 175.328 -0.139 0.000 1.235 290 H CA -0.795 55.147 56.048 -0.176 0.000 1.146 290 H CB 1.660 31.053 29.762 -0.614 0.000 1.859 290 H HN 1.486 nan 8.280 nan 0.000 0.548 291 A N 1.633 124.347 122.820 -0.177 0.000 2.608 291 A HA 0.429 4.751 4.320 0.003 0.000 0.292 291 A C -1.079 176.408 177.584 -0.162 0.000 1.066 291 A CA -1.044 50.890 52.037 -0.171 0.000 0.676 291 A CB 1.117 20.002 19.000 -0.192 0.000 1.277 291 A HN 0.826 nan 8.150 nan 0.000 0.413 292 E N 0.175 120.336 120.200 -0.065 0.000 2.418 292 E HA 0.168 4.519 4.350 0.003 0.000 0.261 292 E C -0.930 175.648 176.600 -0.035 0.000 1.070 292 E CA 0.283 56.698 56.400 0.025 0.000 0.931 292 E CB 0.484 30.224 29.700 0.067 0.000 0.954 292 E HN 0.534 nan 8.360 nan 0.000 0.439 293 W N 0.145 121.455 121.300 0.016 0.000 2.170 293 W HA 0.230 4.891 4.660 0.003 0.000 0.336 293 W C 0.968 177.491 176.519 0.007 0.000 1.283 293 W CA -0.133 57.223 57.345 0.017 0.000 1.224 293 W CB 0.503 29.979 29.460 0.027 0.000 1.132 293 W HN 0.610 nan 8.180 nan 0.000 0.571 294 A N 3.285 126.226 122.820 0.202 0.000 2.178 294 A HA 0.159 4.481 4.320 0.003 0.000 0.211 294 A C 0.573 178.236 177.584 0.131 0.000 1.157 294 A CA 0.278 52.385 52.037 0.117 0.000 0.780 294 A CB -0.851 18.184 19.000 0.059 0.000 0.828 294 A HN 0.550 nan 8.150 nan 0.000 0.476 295 I N -3.227 117.460 120.570 0.195 0.000 2.676 295 I HA 0.651 4.823 4.170 0.003 0.000 0.309 295 I C -0.139 176.031 176.117 0.089 0.000 0.990 295 I CA -1.057 60.318 61.300 0.124 0.000 1.168 295 I CB 1.037 39.110 38.000 0.122 0.000 1.343 295 I HN -0.058 nan 8.210 nan 0.000 0.482 296 E N 3.341 123.561 120.200 0.033 0.000 2.259 296 E HA 0.458 4.810 4.350 0.003 0.000 0.281 296 E C -1.066 175.505 176.600 -0.047 0.000 1.037 296 E CA -0.194 56.207 56.400 0.001 0.000 0.854 296 E CB 0.794 30.491 29.700 -0.005 0.000 1.051 296 E HN 0.563 nan 8.360 nan 0.000 0.409 297 L N 0.000 121.175 121.223 -0.081 0.000 2.949 297 L HA 0.000 4.342 4.340 0.003 0.000 0.249 297 L CA 0.000 54.752 54.840 -0.146 0.000 0.813 297 L CB 0.000 41.910 42.059 -0.248 0.000 0.961 297 L HN 0.000 nan 8.230 nan 0.000 0.502