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 1m90_1_C DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVDAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVG GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 R N 0.069 120.563 120.500 -0.010 0.000 2.720 2 R HA 0.595 4.935 4.340 -0.000 0.000 0.272 2 R C -0.052 176.237 176.300 -0.019 0.000 0.991 2 R CA -0.984 55.111 56.100 -0.009 0.000 1.010 2 R CB 1.222 31.523 30.300 0.002 0.000 1.141 2 R HN 0.364 nan 8.270 nan 0.000 0.494 3 R N 2.214 122.702 120.500 -0.021 0.000 2.570 3 R HA 0.083 4.423 4.340 -0.000 0.000 0.277 3 R C 0.680 176.964 176.300 -0.026 0.000 1.039 3 R CA -0.007 56.072 56.100 -0.034 0.000 1.065 3 R CB -0.219 30.058 30.300 -0.038 0.000 0.964 3 R HN 0.629 nan 8.270 nan 0.000 0.428 4 I N -0.893 119.653 120.570 -0.040 0.000 3.079 4 I HA -0.023 4.147 4.170 -0.000 0.000 0.295 4 I C 1.640 177.753 176.117 -0.007 0.000 1.094 4 I CA -0.518 60.776 61.300 -0.009 0.000 1.295 4 I CB 0.591 38.565 38.000 -0.043 0.000 1.443 4 I HN 0.595 nan 8.210 nan 0.000 0.607 5 Q N 2.706 122.528 119.800 0.036 0.000 2.112 5 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 5 Q C 1.925 177.889 176.000 -0.061 0.000 0.987 5 Q CA 2.551 58.370 55.803 0.027 0.000 0.858 5 Q CB -0.549 28.239 28.738 0.083 0.000 0.905 5 Q HN 1.050 nan 8.270 nan 0.000 0.420 6 G N -0.172 108.601 108.800 -0.045 0.000 2.479 6 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 6 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 6 G C 1.115 175.930 174.900 -0.142 0.000 1.115 6 G CA 0.852 45.901 45.100 -0.084 0.000 0.757 6 G HN 0.453 nan 8.290 nan 0.000 0.560 7 Q N -0.814 118.907 119.800 -0.133 0.000 2.250 7 Q HA 0.086 4.426 4.340 -0.000 0.000 0.200 7 Q C 2.789 178.669 176.000 -0.199 0.000 0.941 7 Q CA 0.252 55.972 55.803 -0.139 0.000 0.872 7 Q CB 0.076 28.757 28.738 -0.095 0.000 0.965 7 Q HN 0.184 nan 8.270 nan 0.000 0.480 8 R N 0.721 121.070 120.500 -0.251 0.000 2.092 8 R HA -0.026 4.314 4.340 -0.000 0.000 0.231 8 R C 1.985 177.839 176.300 -0.742 0.000 1.119 8 R CA 1.125 57.020 56.100 -0.342 0.000 0.970 8 R CB -0.226 29.954 30.300 -0.201 0.000 0.864 8 R HN 0.145 nan 8.270 nan 0.000 0.440 9 R N -0.796 119.105 120.500 -1.000 0.000 2.122 9 R HA -0.169 4.171 4.340 -0.000 0.000 0.236 9 R C 2.258 178.284 176.300 -0.456 0.000 1.129 9 R CA 1.859 57.340 56.100 -1.031 0.000 0.925 9 R CB -1.063 28.947 30.300 -0.482 0.000 0.850 9 R HN 0.442 nan 8.270 nan 0.000 0.431 10 G N 0.923 109.561 108.800 -0.269 0.000 2.503 10 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.221 10 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.221 10 G C 1.273 176.112 174.900 -0.103 0.000 1.131 10 G CA 1.024 46.040 45.100 -0.141 0.000 0.756 10 G HN 0.362 nan 8.290 nan 0.000 0.572 11 R N 0.164 120.592 120.500 -0.121 0.000 2.249 11 R HA 0.035 4.375 4.340 -0.000 0.000 0.230 11 R C 1.891 178.185 176.300 -0.009 0.000 1.121 11 R CA 0.499 56.566 56.100 -0.054 0.000 0.997 11 R CB -0.387 29.886 30.300 -0.044 0.000 0.867 11 R HN 0.466 nan 8.270 nan 0.000 0.465 12 G N 1.728 110.528 108.800 0.000 0.000 2.246 12 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.273 12 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.273 12 G C 0.281 175.249 174.900 0.113 0.000 1.055 12 G CA 0.515 45.653 45.100 0.064 0.000 0.851 12 G HN 0.476 nan 8.290 nan 0.000 0.500 13 T N -2.760 111.910 114.554 0.193 0.000 2.788 13 T HA 0.603 4.953 4.350 -0.000 0.000 0.287 13 T C 1.644 176.431 174.700 0.146 0.000 1.007 13 T CA 0.711 62.914 62.100 0.173 0.000 1.005 13 T CB 1.613 70.604 68.868 0.204 0.000 1.012 13 T HN 0.774 nan 8.240 nan 0.000 0.530 14 S N 0.717 116.453 115.700 0.060 0.000 2.380 14 S HA -0.223 4.247 4.470 -0.000 0.000 0.229 14 S C 2.100 176.677 174.600 -0.039 0.000 1.050 14 S CA 2.390 60.594 58.200 0.007 0.000 1.100 14 S CB -1.486 61.704 63.200 -0.016 0.000 0.984 14 S HN 0.870 nan 8.310 nan 0.000 0.434 15 T N 0.531 115.011 114.554 -0.125 0.000 2.822 15 T HA -0.093 4.257 4.350 -0.000 0.000 0.270 15 T C 1.073 175.472 174.700 -0.502 0.000 1.064 15 T CA 1.622 63.507 62.100 -0.359 0.000 1.131 15 T CB -0.416 68.104 68.868 -0.580 0.000 0.858 15 T HN 0.539 nan 8.240 nan 0.000 0.483 16 F N 0.108 120.066 119.950 0.013 0.000 2.721 16 F HA 0.339 4.866 4.527 -0.000 0.000 0.301 16 F C 1.374 177.184 175.800 0.017 0.000 1.096 16 F CA -0.511 57.499 58.000 0.017 0.000 1.308 16 F CB 0.145 39.154 39.000 0.015 0.000 1.086 16 F HN -0.220 nan 8.300 nan 0.000 0.587 17 R N 0.894 121.468 120.500 0.124 0.000 2.560 17 R HA 0.595 4.935 4.340 -0.000 0.000 0.270 17 R C 0.043 176.365 176.300 0.036 0.000 1.074 17 R CA -0.361 55.787 56.100 0.079 0.000 1.140 17 R CB 0.782 31.112 30.300 0.051 0.000 1.073 17 R HN 0.082 nan 8.270 nan 0.000 0.527 18 A N 3.153 125.987 122.820 0.023 0.000 2.316 18 A HA 0.317 4.637 4.320 -0.000 0.000 0.284 18 A C -1.962 175.530 177.584 -0.154 0.000 1.115 18 A CA -1.509 50.510 52.037 -0.031 0.000 0.812 18 A CB 0.283 19.311 19.000 0.048 0.000 1.064 18 A HN 0.537 nan 8.150 nan 0.000 0.489 19 P HA 0.065 nan 4.420 nan 0.000 0.231 19 P C 0.567 177.492 177.300 -0.626 0.000 1.756 19 P CA 0.137 63.067 63.100 -0.283 0.000 0.990 19 P CB -0.088 31.437 31.700 -0.291 0.000 1.973 20 S N 1.614 117.062 115.700 -0.420 0.000 2.372 20 S HA -0.218 4.252 4.470 -0.000 0.000 0.227 20 S C 1.816 176.290 174.600 -0.210 0.000 1.044 20 S CA 1.761 59.727 58.200 -0.390 0.000 1.050 20 S CB -1.159 62.004 63.200 -0.062 0.000 0.901 20 S HN 0.641 nan 8.310 nan 0.000 0.447 21 H N 0.760 119.728 119.070 -0.170 0.000 2.541 21 H HA 0.085 4.641 4.556 -0.000 0.000 0.289 21 H C 1.651 176.941 175.328 -0.063 0.000 1.054 21 H CA 1.109 57.108 56.048 -0.080 0.000 1.250 21 H CB -0.351 29.375 29.762 -0.060 0.000 1.369 21 H HN 0.323 nan 8.280 nan 0.000 0.578 22 R N -0.464 119.666 120.500 -0.616 0.000 2.362 22 R HA 0.174 4.514 4.340 -0.000 0.000 0.227 22 R C -0.232 176.036 176.300 -0.053 0.000 0.905 22 R CA -0.232 55.628 56.100 -0.399 0.000 1.067 22 R CB 0.402 30.397 30.300 -0.508 0.000 1.078 22 R HN 0.288 nan 8.270 nan 0.000 0.516 23 Y N 0.275 120.514 120.300 -0.103 0.000 2.301 23 Y HA 0.064 4.614 4.550 -0.000 0.000 0.328 23 Y C 1.396 177.272 175.900 -0.040 0.000 1.242 23 Y CA -0.672 57.392 58.100 -0.060 0.000 1.323 23 Y CB 1.323 39.758 38.460 -0.042 0.000 1.266 23 Y HN -0.150 nan 8.280 nan 0.000 0.527 24 K N 1.712 122.182 120.400 0.116 0.000 2.057 24 K HA 0.286 4.606 4.320 -0.000 0.000 0.209 24 K C -0.204 176.415 176.600 0.032 0.000 1.028 24 K CA 0.598 56.913 56.287 0.047 0.000 0.950 24 K CB 0.113 32.617 32.500 0.005 0.000 0.784 24 K HN 0.606 nan 8.250 nan 0.000 0.448 25 A N 1.155 123.972 122.820 -0.005 0.000 2.539 25 A HA 0.213 4.533 4.320 -0.000 0.000 0.296 25 A C -1.706 175.857 177.584 -0.035 0.000 1.073 25 A CA -0.699 51.333 52.037 -0.008 0.000 0.700 25 A CB 1.451 20.447 19.000 -0.007 0.000 1.296 25 A HN 0.250 nan 8.150 nan 0.000 0.405 26 D N 2.695 123.081 120.400 -0.023 0.000 2.422 26 D HA 0.255 4.895 4.640 -0.000 0.000 0.227 26 D C -0.434 175.831 176.300 -0.057 0.000 1.190 26 D CA -0.030 53.946 54.000 -0.040 0.000 0.905 26 D CB 0.071 40.858 40.800 -0.021 0.000 1.034 26 D HN 0.460 nan 8.370 nan 0.000 0.507 27 L N 3.754 124.930 121.223 -0.079 0.000 2.597 27 L HA 0.141 4.481 4.340 -0.000 0.000 0.271 27 L C 0.778 177.571 176.870 -0.128 0.000 1.157 27 L CA 0.526 55.314 54.840 -0.087 0.000 0.928 27 L CB 0.063 42.066 42.059 -0.094 0.000 1.216 27 L HN 0.256 nan 8.230 nan 0.000 0.481 28 E N 1.568 121.697 120.200 -0.119 0.000 2.356 28 E HA 0.352 4.702 4.350 -0.000 0.000 0.275 28 E C -1.089 175.444 176.600 -0.111 0.000 0.904 28 E CA -1.050 55.248 56.400 -0.170 0.000 0.757 28 E CB 1.809 31.445 29.700 -0.107 0.000 1.232 28 E HN 0.416 nan 8.360 nan 0.000 0.442 29 H N 1.654 120.703 119.070 -0.036 0.000 2.897 29 H HA 0.112 4.668 4.556 -0.000 0.000 0.347 29 H C 0.398 175.684 175.328 -0.069 0.000 1.068 29 H CA 0.453 56.479 56.048 -0.037 0.000 1.426 29 H CB 0.461 30.204 29.762 -0.031 0.000 1.410 29 H HN 0.214 nan 8.280 nan 0.000 0.597 30 R N 1.868 122.383 120.500 0.026 0.000 2.738 30 R HA 0.089 4.429 4.340 -0.000 0.000 0.268 30 R C 0.124 176.375 176.300 -0.081 0.000 1.062 30 R CA -0.080 55.949 56.100 -0.119 0.000 1.158 30 R CB 0.622 30.712 30.300 -0.350 0.000 1.046 30 R HN 0.528 nan 8.270 nan 0.000 0.493 31 K N 1.245 121.585 120.400 -0.099 0.000 2.211 31 K HA 0.304 4.624 4.320 -0.000 0.000 0.275 31 K C -0.976 175.574 176.600 -0.083 0.000 1.024 31 K CA -0.484 55.763 56.287 -0.068 0.000 0.887 31 K CB 1.800 34.267 32.500 -0.053 0.000 1.084 31 K HN 0.173 nan 8.250 nan 0.000 0.463 32 V N 3.625 123.502 119.914 -0.061 0.000 2.448 32 V HA 0.050 4.170 4.120 -0.000 0.000 0.295 32 V C 0.558 176.631 176.094 -0.034 0.000 1.025 32 V CA -0.671 61.597 62.300 -0.053 0.000 0.859 32 V CB 1.441 33.237 31.823 -0.045 0.000 0.988 32 V HN 0.758 nan 8.190 nan 0.000 0.431 33 E N 2.144 122.327 120.200 -0.029 0.000 2.049 33 E HA -0.100 4.250 4.350 -0.000 0.000 0.198 33 E C 0.671 177.262 176.600 -0.015 0.000 1.007 33 E CA 1.764 58.153 56.400 -0.020 0.000 0.809 33 E CB 0.095 29.786 29.700 -0.015 0.000 0.749 33 E HN 0.799 nan 8.360 nan 0.000 0.450 34 D N -5.010 115.383 120.400 -0.013 0.000 3.056 34 D HA 0.162 4.802 4.640 -0.000 0.000 0.303 34 D C 0.444 176.741 176.300 -0.005 0.000 1.195 34 D CA 0.527 54.522 54.000 -0.009 0.000 0.721 34 D CB 0.086 40.882 40.800 -0.006 0.000 1.276 34 D HN 0.277 nan 8.370 nan 0.000 0.452 35 G N 1.207 110.006 108.800 -0.002 0.000 2.383 35 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.229 35 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.229 35 G C 0.668 175.570 174.900 0.004 0.000 1.089 35 G CA 1.449 46.550 45.100 0.002 0.000 0.640 35 G HN 1.516 nan 8.290 nan 0.000 0.510 36 D N -2.059 118.343 120.400 0.003 0.000 2.202 36 D HA -0.284 4.356 4.640 -0.000 0.000 0.165 36 D C 2.234 178.546 176.300 0.021 0.000 1.170 36 D CA 3.189 57.194 54.000 0.009 0.000 1.110 36 D CB -1.730 39.075 40.800 0.008 0.000 1.160 36 D HN 1.947 nan 8.370 nan 0.000 0.496 37 V N -0.696 119.230 119.914 0.020 0.000 2.481 37 V HA -0.234 3.886 4.120 -0.000 0.000 0.263 37 V C 1.629 177.753 176.094 0.049 0.000 1.108 37 V CA 1.599 63.916 62.300 0.028 0.000 1.113 37 V CB -1.063 30.774 31.823 0.023 0.000 0.684 37 V HN 0.466 nan 8.190 nan 0.000 0.467 38 I N 2.293 122.897 120.570 0.057 0.000 2.752 38 I HA 0.389 4.559 4.170 -0.000 0.000 0.286 38 I C 0.533 176.757 176.117 0.178 0.000 1.180 38 I CA 1.323 62.689 61.300 0.110 0.000 1.404 38 I CB -0.851 37.184 38.000 0.058 0.000 1.389 38 I HN 0.622 nan 8.210 nan 0.000 0.549 39 A N 5.191 128.137 122.820 0.211 0.000 2.556 39 A HA 0.959 5.279 4.320 -0.000 0.000 0.294 39 A C -0.174 177.447 177.584 0.061 0.000 1.091 39 A CA -0.092 52.029 52.037 0.140 0.000 0.704 39 A CB 2.058 21.088 19.000 0.051 0.000 1.300 39 A HN 0.770 nan 8.150 nan 0.000 0.406 40 G N -0.888 107.779 108.800 -0.221 0.000 2.687 40 G HA2 0.626 4.586 3.960 -0.000 0.000 0.291 40 G HA3 0.626 4.586 3.960 -0.000 0.000 0.291 40 G C -1.218 173.472 174.900 -0.350 0.000 1.420 40 G CA -0.310 44.503 45.100 -0.478 0.000 0.796 40 G HN 0.842 nan 8.290 nan 0.000 0.485 41 T N 0.473 114.846 114.554 -0.301 0.000 2.807 41 T HA 0.470 4.820 4.350 -0.000 0.000 0.279 41 T C 0.114 174.708 174.700 -0.177 0.000 0.993 41 T CA -0.331 61.657 62.100 -0.187 0.000 0.970 41 T CB 1.765 70.565 68.868 -0.113 0.000 0.950 41 T HN 0.445 nan 8.240 nan 0.000 0.441 42 V N 4.262 124.097 119.914 -0.132 0.000 2.493 42 V HA 0.018 4.138 4.120 -0.000 0.000 0.292 42 V C 1.170 177.223 176.094 -0.069 0.000 1.016 42 V CA 0.369 62.612 62.300 -0.095 0.000 1.097 42 V CB 0.700 32.485 31.823 -0.064 0.000 0.947 42 V HN 0.854 nan 8.190 nan 0.000 0.479 43 V N 3.124 123.004 119.914 -0.058 0.000 3.431 43 V HA 0.233 4.353 4.120 -0.000 0.000 0.253 43 V C 0.323 176.403 176.094 -0.023 0.000 1.184 43 V CA 0.964 63.241 62.300 -0.038 0.000 1.104 43 V CB 0.340 32.144 31.823 -0.033 0.000 0.799 43 V HN 1.036 nan 8.190 nan 0.000 0.462 44 D N -1.659 118.729 120.400 -0.020 0.000 2.742 44 D HA 0.302 4.942 4.640 -0.000 0.000 0.262 44 D C -1.926 174.370 176.300 -0.006 0.000 1.240 44 D CA -0.407 53.587 54.000 -0.010 0.000 0.752 44 D CB 1.517 42.315 40.800 -0.004 0.000 1.290 44 D HN -0.172 nan 8.370 nan 0.000 0.420 45 I N 2.298 122.868 120.570 -0.000 0.000 2.410 45 I HA 0.348 4.518 4.170 -0.000 0.000 0.286 45 I C 0.144 176.271 176.117 0.017 0.000 1.009 45 I CA -0.443 60.860 61.300 0.005 0.000 1.111 45 I CB 1.099 39.102 38.000 0.004 0.000 1.262 45 I HN 0.370 nan 8.210 nan 0.000 0.443 46 E N 3.525 123.736 120.200 0.020 0.000 2.299 46 E HA 0.399 4.749 4.350 -0.000 0.000 0.260 46 E C -1.039 175.597 176.600 0.061 0.000 0.944 46 E CA -0.934 55.491 56.400 0.041 0.000 0.815 46 E CB 2.031 31.749 29.700 0.030 0.000 1.252 46 E HN 0.473 nan 8.360 nan 0.000 0.418 47 H N 0.571 119.633 119.070 -0.013 0.000 2.527 47 H HA 0.128 4.684 4.556 -0.000 0.000 0.321 47 H C -1.144 174.171 175.328 -0.022 0.000 1.087 47 H CA -0.411 55.627 56.048 -0.017 0.000 1.337 47 H CB 0.890 30.644 29.762 -0.014 0.000 1.440 47 H HN 0.248 nan 8.280 nan 0.000 0.490 48 D N 6.030 126.085 120.400 -0.575 0.000 2.428 48 D HA 0.176 4.816 4.640 -0.000 0.000 0.221 48 D C -1.828 174.111 176.300 -0.601 0.000 1.123 48 D CA -2.640 51.093 54.000 -0.446 0.000 0.869 48 D CB 1.436 42.059 40.800 -0.294 0.000 1.032 48 D HN 0.432 nan 8.370 nan 0.000 0.506 49 P HA -0.130 nan 4.420 nan 0.000 0.218 49 P C 0.748 177.964 177.300 -0.139 0.000 1.146 49 P CA 1.028 64.067 63.100 -0.102 0.000 0.813 49 P CB 0.307 32.085 31.700 0.129 0.000 0.778 50 A N -0.811 121.735 122.820 -0.456 0.000 2.132 50 A HA 0.019 4.339 4.320 -0.000 0.000 0.213 50 A C 1.833 179.222 177.584 -0.325 0.000 1.154 50 A CA 0.699 52.326 52.037 -0.683 0.000 0.753 50 A CB -0.310 17.896 19.000 -1.322 0.000 0.826 50 A HN 0.138 nan 8.150 nan 0.000 0.469 51 R N -1.478 118.864 120.500 -0.264 0.000 2.541 51 R HA 0.243 4.583 4.340 -0.000 0.000 0.332 51 R C 0.053 176.284 176.300 -0.116 0.000 0.951 51 R CA 0.477 56.479 56.100 -0.164 0.000 1.136 51 R CB 0.325 30.530 30.300 -0.159 0.000 1.449 51 R HN 0.210 nan 8.270 nan 0.000 0.531 52 S N 0.686 116.302 115.700 -0.141 0.000 3.559 52 S HA -0.202 4.268 4.470 -0.000 0.000 0.369 52 S C -0.246 174.344 174.600 -0.017 0.000 0.987 52 S CA 0.804 58.996 58.200 -0.013 0.000 1.187 52 S CB -1.040 62.198 63.200 0.063 0.000 0.914 52 S HN 0.658 nan 8.310 nan 0.000 0.480 53 A N 0.656 123.409 122.820 -0.111 0.000 2.594 53 A HA 0.853 5.173 4.320 -0.000 0.000 0.295 53 A C -2.882 174.658 177.584 -0.074 0.000 1.071 53 A CA -1.615 50.392 52.037 -0.050 0.000 0.685 53 A CB 1.385 20.354 19.000 -0.052 0.000 1.285 53 A HN 0.141 nan 8.150 nan 0.000 0.405 54 P HA 0.421 nan 4.420 nan 0.000 0.272 54 P C -0.696 176.585 177.300 -0.033 0.000 1.230 54 P CA -0.023 63.073 63.100 -0.007 0.000 0.788 54 P CB 1.369 33.078 31.700 0.015 0.000 0.949 55 V N 0.644 120.543 119.914 -0.026 0.000 2.971 55 V HA 0.612 4.732 4.120 -0.000 0.000 0.309 55 V C -0.896 175.193 176.094 -0.009 0.000 1.130 55 V CA -0.902 61.382 62.300 -0.026 0.000 0.964 55 V CB 2.236 34.029 31.823 -0.049 0.000 1.029 55 V HN 0.797 nan 8.190 nan 0.000 0.427 56 A N 4.024 126.843 122.820 -0.002 0.000 2.304 56 A HA 0.913 5.233 4.320 -0.000 0.000 0.323 56 A C 0.066 177.653 177.584 0.004 0.000 1.195 56 A CA 0.035 52.072 52.037 -0.001 0.000 0.826 56 A CB 1.219 20.217 19.000 -0.004 0.000 1.184 56 A HN 1.622 nan 8.150 nan 0.000 0.496 57 A N 2.191 125.010 122.820 -0.002 0.000 2.366 57 A HA 0.607 4.927 4.320 -0.000 0.000 0.272 57 A C -0.299 177.269 177.584 -0.026 0.000 1.135 57 A CA -0.216 51.823 52.037 0.002 0.000 0.804 57 A CB 0.258 19.259 19.000 0.002 0.000 1.064 57 A HN 1.106 nan 8.150 nan 0.000 0.499 58 V N 2.668 122.566 119.914 -0.027 0.000 2.789 58 V HA 0.353 4.473 4.120 -0.000 0.000 0.311 58 V C -0.226 175.781 176.094 -0.143 0.000 1.073 58 V CA -0.649 61.561 62.300 -0.150 0.000 0.921 58 V CB 2.008 33.660 31.823 -0.284 0.000 1.009 58 V HN 0.982 nan 8.190 nan 0.000 0.426 59 E N 2.952 123.026 120.200 -0.210 0.000 2.113 59 E HA 0.470 4.820 4.350 -0.000 0.000 0.273 59 E C -1.445 175.028 176.600 -0.213 0.000 0.924 59 E CA -0.337 56.001 56.400 -0.104 0.000 0.764 59 E CB 1.427 31.093 29.700 -0.056 0.000 1.104 59 E HN 0.479 nan 8.360 nan 0.000 0.406 60 F N 1.471 121.423 119.950 0.005 0.000 2.377 60 F HA 0.128 4.655 4.527 -0.000 0.000 0.328 60 F C 1.822 177.623 175.800 0.003 0.000 1.094 60 F CA -0.241 57.762 58.000 0.004 0.000 1.093 60 F CB 0.880 39.883 39.000 0.005 0.000 1.214 60 F HN 0.544 nan 8.300 nan 0.000 0.518 61 E N 0.700 121.010 120.200 0.182 0.000 2.086 61 E HA -0.273 4.077 4.350 -0.000 0.000 0.205 61 E C 0.926 177.583 176.600 0.095 0.000 1.027 61 E CA 1.816 58.279 56.400 0.104 0.000 0.830 61 E CB -0.245 29.510 29.700 0.093 0.000 0.751 61 E HN 0.617 nan 8.360 nan 0.000 0.456 62 D N -0.732 119.736 120.400 0.113 0.000 2.494 62 D HA 0.017 4.657 4.640 -0.000 0.000 0.249 62 D C 1.129 177.472 176.300 0.071 0.000 1.223 62 D CA 0.727 54.770 54.000 0.071 0.000 0.865 62 D CB 0.095 40.922 40.800 0.046 0.000 0.974 62 D HN 0.349 nan 8.370 nan 0.000 0.491 63 G N 0.531 109.382 108.800 0.084 0.000 2.328 63 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.256 63 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.256 63 G C 0.076 175.031 174.900 0.092 0.000 1.014 63 G CA 0.186 45.328 45.100 0.071 0.000 0.620 63 G HN 0.483 nan 8.290 nan 0.000 0.530 64 D N 0.870 121.342 120.400 0.119 0.000 2.450 64 D HA 0.342 4.982 4.640 -0.000 0.000 0.247 64 D C 0.699 177.129 176.300 0.217 0.000 1.162 64 D CA 0.449 54.526 54.000 0.129 0.000 0.879 64 D CB 0.925 41.763 40.800 0.065 0.000 1.163 64 D HN 0.366 nan 8.370 nan 0.000 0.472 65 R N 2.899 123.487 120.500 0.146 0.000 2.320 65 R HA 0.335 4.675 4.340 -0.000 0.000 0.319 65 R C -1.015 175.362 176.300 0.129 0.000 0.969 65 R CA -0.505 55.678 56.100 0.138 0.000 0.857 65 R CB 0.484 30.828 30.300 0.074 0.000 1.160 65 R HN 0.330 nan 8.270 nan 0.000 0.491 66 R N 3.633 124.243 120.500 0.183 0.000 2.725 66 R HA 0.462 4.802 4.340 -0.000 0.000 0.277 66 R C -0.641 175.735 176.300 0.125 0.000 0.987 66 R CA -0.973 55.210 56.100 0.138 0.000 0.901 66 R CB 1.956 32.337 30.300 0.135 0.000 1.207 66 R HN 0.350 nan 8.270 nan 0.000 0.463 67 L N 2.511 123.776 121.223 0.071 0.000 2.436 67 L HA 0.419 4.759 4.340 -0.000 0.000 0.265 67 L C -0.025 176.880 176.870 0.059 0.000 1.168 67 L CA -0.069 54.800 54.840 0.048 0.000 0.815 67 L CB 0.604 42.673 42.059 0.016 0.000 1.109 67 L HN 0.463 nan 8.230 nan 0.000 0.462 68 I N 2.270 122.870 120.570 0.050 0.000 2.730 68 I HA 0.173 4.343 4.170 -0.000 0.000 0.298 68 I C -0.753 175.378 176.117 0.024 0.000 1.089 68 I CA -0.975 60.362 61.300 0.060 0.000 1.041 68 I CB 2.523 40.588 38.000 0.109 0.000 1.235 68 I HN 0.298 nan 8.210 nan 0.000 0.423 69 L N 6.478 127.710 121.223 0.015 0.000 2.536 69 L HA 0.328 4.668 4.340 -0.000 0.000 0.282 69 L C 0.223 177.105 176.870 0.019 0.000 1.147 69 L CA -0.031 54.806 54.840 -0.006 0.000 0.936 69 L CB -0.396 41.646 42.059 -0.027 0.000 1.279 69 L HN 0.570 nan 8.230 nan 0.000 0.461 70 A N 7.904 130.728 122.820 0.007 0.000 2.409 70 A HA 0.636 4.956 4.320 -0.000 0.000 0.267 70 A C -2.284 175.307 177.584 0.012 0.000 1.127 70 A CA -0.945 51.099 52.037 0.012 0.000 0.795 70 A CB -0.377 18.625 19.000 0.003 0.000 1.061 70 A HN 0.686 nan 8.150 nan 0.000 0.502 71 P HA 0.278 nan 4.420 nan 0.000 0.281 71 P C -0.291 177.016 177.300 0.011 0.000 1.281 71 P CA -0.708 62.403 63.100 0.018 0.000 0.811 71 P CB 0.573 32.288 31.700 0.026 0.000 1.154 72 E N 0.179 120.385 120.200 0.010 0.000 2.373 72 E HA 0.313 4.663 4.350 -0.000 0.000 0.267 72 E C 0.536 177.138 176.600 0.005 0.000 1.032 72 E CA 0.345 56.748 56.400 0.006 0.000 0.889 72 E CB -0.461 29.242 29.700 0.005 0.000 0.984 72 E HN 0.713 nan 8.360 nan 0.000 0.425 73 G N 2.482 111.283 108.800 0.002 0.000 2.132 73 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.234 73 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.234 73 G C -0.231 174.668 174.900 -0.002 0.000 0.989 73 G CA 0.055 45.155 45.100 0.000 0.000 0.676 73 G HN 0.463 nan 8.290 nan 0.000 0.522 74 V N 0.514 120.427 119.914 -0.002 0.000 2.394 74 V HA 0.812 4.932 4.120 -0.000 0.000 0.282 74 V C 0.890 176.979 176.094 -0.009 0.000 1.031 74 V CA 0.264 62.560 62.300 -0.006 0.000 0.881 74 V CB 1.535 33.355 31.823 -0.004 0.000 0.982 74 V HN 0.832 nan 8.190 nan 0.000 0.451 75 G N 2.819 111.611 108.800 -0.013 0.000 2.533 75 G HA2 0.591 4.551 3.960 -0.000 0.000 0.304 75 G HA3 0.591 4.551 3.960 -0.000 0.000 0.304 75 G C -0.780 174.107 174.900 -0.021 0.000 1.263 75 G CA -0.772 44.319 45.100 -0.014 0.000 0.964 75 G HN 0.533 nan 8.290 nan 0.000 0.479 76 V N 1.026 120.929 119.914 -0.019 0.000 2.720 76 V HA 0.353 4.473 4.120 -0.000 0.000 0.307 76 V C 1.737 177.816 176.094 -0.027 0.000 1.071 76 V CA 2.052 64.337 62.300 -0.024 0.000 1.199 76 V CB 0.351 32.163 31.823 -0.019 0.000 0.900 76 V HN 2.006 nan 8.190 nan 0.000 0.494 77 G N 3.753 112.532 108.800 -0.035 0.000 2.399 77 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 77 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 77 G C -0.063 174.813 174.900 -0.040 0.000 1.096 77 G CA 0.038 45.118 45.100 -0.034 0.000 0.650 77 G HN 0.746 nan 8.290 nan 0.000 0.512 78 D N 1.491 121.869 120.400 -0.037 0.000 2.474 78 D HA 0.409 5.049 4.640 -0.000 0.000 0.232 78 D C 0.493 176.760 176.300 -0.055 0.000 1.177 78 D CA 0.834 54.811 54.000 -0.038 0.000 0.876 78 D CB 0.573 41.354 40.800 -0.032 0.000 1.208 78 D HN 0.526 nan 8.370 nan 0.000 0.464 79 E N 1.584 121.755 120.200 -0.048 0.000 2.129 79 E HA 0.332 4.682 4.350 -0.000 0.000 0.268 79 E C -1.025 175.544 176.600 -0.052 0.000 0.900 79 E CA -0.595 55.768 56.400 -0.062 0.000 0.755 79 E CB 0.562 30.235 29.700 -0.045 0.000 1.117 79 E HN 0.338 nan 8.360 nan 0.000 0.410 80 L N 3.220 124.397 121.223 -0.076 0.000 2.352 80 L HA 0.462 4.802 4.340 -0.000 0.000 0.269 80 L C -0.028 176.841 176.870 -0.001 0.000 1.034 80 L CA -0.788 54.030 54.840 -0.036 0.000 0.806 80 L CB 1.620 43.656 42.059 -0.038 0.000 1.244 80 L HN 0.525 nan 8.230 nan 0.000 0.447 81 Q N 1.369 121.193 119.800 0.041 0.000 2.359 81 Q HA 0.620 4.960 4.340 -0.000 0.000 0.274 81 Q C -1.559 174.490 176.000 0.082 0.000 1.074 81 Q CA -0.762 55.085 55.803 0.072 0.000 0.810 81 Q CB 3.382 32.144 28.738 0.040 0.000 1.342 81 Q HN 0.302 nan 8.270 nan 0.000 0.427 82 V N 1.141 121.118 119.914 0.105 0.000 2.443 82 V HA 0.917 5.037 4.120 -0.000 0.000 0.293 82 V C 0.034 176.137 176.094 0.015 0.000 1.021 82 V CA -0.272 62.058 62.300 0.050 0.000 0.848 82 V CB 1.355 33.216 31.823 0.063 0.000 0.998 82 V HN 0.965 nan 8.190 nan 0.000 0.424 83 G N 2.650 111.444 108.800 -0.009 0.000 2.321 83 G HA2 0.308 4.268 3.960 -0.000 0.000 0.298 83 G HA3 0.308 4.268 3.960 -0.000 0.000 0.298 83 G C 0.036 174.929 174.900 -0.011 0.000 1.385 83 G CA 0.017 45.111 45.100 -0.011 0.000 0.856 83 G HN 0.392 nan 8.290 nan 0.000 0.584 84 V N 0.198 120.107 119.914 -0.007 0.000 2.392 84 V HA -0.060 4.060 4.120 -0.000 0.000 0.249 84 V C 1.649 177.745 176.094 0.003 0.000 1.059 84 V CA 2.340 64.639 62.300 -0.002 0.000 1.051 84 V CB -0.298 31.525 31.823 0.001 0.000 0.658 84 V HN 0.676 nan 8.190 nan 0.000 0.455 85 D N 0.403 120.806 120.400 0.004 0.000 2.395 85 D HA 0.321 4.961 4.640 -0.000 0.000 0.226 85 D C 0.724 177.028 176.300 0.007 0.000 1.146 85 D CA 0.387 54.391 54.000 0.006 0.000 0.830 85 D CB 0.300 41.103 40.800 0.006 0.000 0.958 85 D HN 0.457 nan 8.370 nan 0.000 0.501 86 A N 1.014 123.838 122.820 0.007 0.000 2.462 86 A HA 0.051 4.371 4.320 -0.000 0.000 0.243 86 A C 0.726 178.314 177.584 0.007 0.000 1.076 86 A CA -0.151 51.892 52.037 0.010 0.000 0.773 86 A CB 0.716 19.721 19.000 0.008 0.000 1.010 86 A HN 0.153 nan 8.150 nan 0.000 0.493 87 E N 0.713 120.918 120.200 0.008 0.000 2.425 87 E HA 0.145 4.495 4.350 -0.000 0.000 0.258 87 E C -0.626 175.977 176.600 0.005 0.000 1.151 87 E CA -0.050 56.353 56.400 0.005 0.000 0.958 87 E CB 0.270 29.973 29.700 0.004 0.000 0.968 87 E HN 0.546 nan 8.360 nan 0.000 0.451 88 I N 2.906 123.478 120.570 0.004 0.000 2.318 88 I HA 0.281 4.451 4.170 -0.000 0.000 0.285 88 I C -0.184 175.937 176.117 0.006 0.000 1.127 88 I CA -0.163 61.140 61.300 0.006 0.000 1.243 88 I CB 0.159 38.161 38.000 0.005 0.000 1.498 88 I HN 0.319 nan 8.210 nan 0.000 0.535 89 A N 5.979 128.803 122.820 0.006 0.000 2.479 89 A HA 0.852 5.172 4.320 -0.000 0.000 0.296 89 A C -2.784 174.805 177.584 0.008 0.000 1.121 89 A CA -1.793 50.247 52.037 0.006 0.000 0.743 89 A CB 1.252 20.253 19.000 0.003 0.000 1.323 89 A HN 0.165 nan 8.150 nan 0.000 0.415 90 P HA 0.318 nan 4.420 nan 0.000 0.266 90 P C 1.014 178.321 177.300 0.012 0.000 1.195 90 P CA 2.162 65.269 63.100 0.012 0.000 0.768 90 P CB 0.715 32.421 31.700 0.009 0.000 0.838 91 G N 1.736 110.548 108.800 0.020 0.000 2.234 91 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.235 91 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.235 91 G C 0.279 175.198 174.900 0.031 0.000 0.997 91 G CA -0.324 44.791 45.100 0.024 0.000 0.623 91 G HN 0.544 nan 8.290 nan 0.000 0.514 92 N N 0.970 119.683 118.700 0.022 0.000 2.509 92 N HA 0.612 5.352 4.740 -0.000 0.000 0.287 92 N C -0.291 175.220 175.510 0.002 0.000 1.121 92 N CA 0.401 53.463 53.050 0.019 0.000 0.977 92 N CB 1.287 39.782 38.487 0.013 0.000 1.167 92 N HN 0.155 nan 8.380 nan 0.000 0.476 93 T N 2.467 117.009 114.554 -0.020 0.000 2.797 93 T HA 0.736 5.086 4.350 -0.000 0.000 0.279 93 T C -0.544 174.093 174.700 -0.104 0.000 0.991 93 T CA -0.660 61.374 62.100 -0.109 0.000 0.979 93 T CB 0.170 68.897 68.868 -0.234 0.000 0.943 93 T HN 0.417 nan 8.240 nan 0.000 0.444 94 L N 0.731 121.890 121.223 -0.106 0.000 2.653 94 L HA 0.696 5.036 4.340 -0.000 0.000 0.257 94 L C -3.050 173.787 176.870 -0.054 0.000 0.969 94 L CA -2.712 52.088 54.840 -0.067 0.000 0.869 94 L CB 1.732 43.777 42.059 -0.024 0.000 1.439 94 L HN 0.270 nan 8.230 nan 0.000 0.414 95 P HA 0.035 nan 4.420 nan 0.000 0.265 95 P C 0.998 178.300 177.300 0.004 0.000 1.187 95 P CA 0.010 63.100 63.100 -0.017 0.000 0.766 95 P CB 1.113 32.808 31.700 -0.008 0.000 0.820 96 L N 2.661 123.878 121.223 -0.009 0.000 2.089 96 L HA -0.320 4.020 4.340 -0.000 0.000 0.213 96 L C 2.654 179.519 176.870 -0.009 0.000 1.079 96 L CA 2.251 57.076 54.840 -0.025 0.000 0.758 96 L CB -1.037 40.974 42.059 -0.080 0.000 0.891 96 L HN 0.439 nan 8.230 nan 0.000 0.433 97 A N -0.257 122.560 122.820 -0.005 0.000 1.892 97 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 97 A C 2.070 179.841 177.584 0.311 0.000 1.188 97 A CA 1.794 53.909 52.037 0.130 0.000 0.631 97 A CB -0.395 18.645 19.000 0.067 0.000 0.822 97 A HN 0.411 nan 8.150 nan 0.000 0.447 98 E N -0.168 120.118 120.200 0.143 0.000 2.478 98 E HA 0.024 4.374 4.350 -0.000 0.000 0.198 98 E C 0.208 176.861 176.600 0.090 0.000 1.046 98 E CA 0.132 56.587 56.400 0.092 0.000 0.870 98 E CB -0.206 29.520 29.700 0.043 0.000 0.818 98 E HN 0.489 nan 8.360 nan 0.000 0.527 99 I N 3.772 124.431 120.570 0.149 0.000 2.428 99 I HA 0.138 4.308 4.170 -0.000 0.000 0.289 99 I C -2.121 174.067 176.117 0.118 0.000 1.019 99 I CA -2.724 58.645 61.300 0.116 0.000 1.351 99 I CB 0.655 38.722 38.000 0.112 0.000 1.412 99 I HN -0.251 nan 8.210 nan 0.000 0.513 100 P HA 0.138 nan 4.420 nan 0.000 0.276 100 P C -0.373 176.939 177.300 0.020 0.000 1.243 100 P CA -0.322 62.757 63.100 -0.035 0.000 0.768 100 P CB 0.560 32.243 31.700 -0.028 0.000 0.856 101 E N 1.570 121.766 120.200 -0.006 0.000 2.458 101 E HA 0.169 4.519 4.350 -0.000 0.000 0.264 101 E C 1.250 177.871 176.600 0.036 0.000 1.097 101 E CA 0.562 57.005 56.400 0.072 0.000 0.973 101 E CB -0.262 29.476 29.700 0.063 0.000 0.963 101 E HN 0.775 nan 8.360 nan 0.000 0.451 102 G N 0.411 109.236 108.800 0.043 0.000 2.179 102 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 102 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 102 G C 0.116 175.030 174.900 0.024 0.000 0.977 102 G CA 0.171 45.287 45.100 0.026 0.000 0.641 102 G HN 0.357 nan 8.290 nan 0.000 0.533 103 V N 1.718 121.652 119.914 0.033 0.000 2.472 103 V HA 0.513 4.633 4.120 -0.000 0.000 0.290 103 V C -1.785 174.328 176.094 0.032 0.000 1.037 103 V CA -1.710 60.608 62.300 0.029 0.000 0.908 103 V CB 1.800 33.642 31.823 0.032 0.000 0.985 103 V HN 0.074 nan 8.190 nan 0.000 0.454 104 P HA 0.341 nan 4.420 nan 0.000 0.276 104 P C -0.907 176.413 177.300 0.033 0.000 1.230 104 P CA 0.103 63.220 63.100 0.027 0.000 0.776 104 P CB 0.892 32.605 31.700 0.021 0.000 0.888 105 V N 2.774 122.711 119.914 0.040 0.000 3.102 105 V HA 0.668 4.788 4.120 -0.000 0.000 0.312 105 V C 0.082 176.212 176.094 0.060 0.000 1.135 105 V CA -0.474 61.856 62.300 0.050 0.000 1.022 105 V CB 2.191 34.047 31.823 0.056 0.000 1.056 105 V HN 0.854 nan 8.190 nan 0.000 0.436 106 C N 0.326 119.670 119.300 0.074 0.000 3.236 106 C HA 0.807 5.267 4.460 -0.000 0.000 0.312 106 C C 0.081 175.137 174.990 0.111 0.000 1.374 106 C CA -0.987 58.080 59.018 0.082 0.000 1.455 106 C CB 1.101 28.877 27.740 0.060 0.000 1.834 106 C HN 1.102 nan 8.230 nan 0.000 0.460 107 N N -0.089 118.665 118.700 0.090 0.000 2.667 107 N HA -0.144 4.596 4.740 -0.000 0.000 0.263 107 N C -0.598 174.999 175.510 0.145 0.000 1.038 107 N CA 0.746 53.833 53.050 0.060 0.000 0.749 107 N CB -0.870 37.637 38.487 0.033 0.000 0.892 107 N HN 0.830 nan 8.380 nan 0.000 0.546 108 V N 1.332 121.331 119.914 0.142 0.000 2.546 108 V HA 0.226 4.346 4.120 -0.000 0.000 0.284 108 V C 1.032 177.168 176.094 0.069 0.000 1.050 108 V CA -0.591 61.815 62.300 0.177 0.000 0.981 108 V CB 1.467 33.446 31.823 0.261 0.000 0.990 108 V HN 0.291 nan 8.190 nan 0.000 0.474 109 E N 1.916 122.165 120.200 0.082 0.000 2.366 109 E HA 0.150 4.500 4.350 -0.000 0.000 0.266 109 E C 0.763 177.351 176.600 -0.020 0.000 1.051 109 E CA -0.061 56.329 56.400 -0.018 0.000 0.884 109 E CB 1.170 30.898 29.700 0.045 0.000 1.006 109 E HN 0.670 nan 8.360 nan 0.000 0.417 110 S N 1.397 117.010 115.700 -0.145 0.000 2.406 110 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 110 S C 0.555 175.186 174.600 0.053 0.000 1.030 110 S CA 0.696 58.888 58.200 -0.014 0.000 0.958 110 S CB 0.263 63.369 63.200 -0.157 0.000 0.811 110 S HN 0.515 nan 8.310 nan 0.000 0.489 111 S N 1.715 117.416 115.700 0.002 0.000 2.548 111 S HA 0.558 5.028 4.470 -0.000 0.000 0.276 111 S C -3.263 171.340 174.600 0.006 0.000 1.129 111 S CA -1.489 56.718 58.200 0.013 0.000 0.931 111 S CB 1.879 65.082 63.200 0.006 0.000 1.068 111 S HN 0.132 nan 8.310 nan 0.000 0.480 112 P HA 0.094 nan 4.420 nan 0.000 0.257 112 P C 1.105 178.409 177.300 0.007 0.000 1.153 112 P CA 2.005 65.112 63.100 0.011 0.000 0.762 112 P CB -0.340 31.364 31.700 0.006 0.000 0.743 113 G N 3.786 112.597 108.800 0.017 0.000 2.176 113 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.253 113 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.253 113 G C 0.510 175.410 174.900 0.001 0.000 0.979 113 G CA 0.420 45.528 45.100 0.013 0.000 0.641 113 G HN 0.599 nan 8.290 nan 0.000 0.530 114 D N -0.209 120.184 120.400 -0.012 0.000 2.363 114 D HA 0.374 5.014 4.640 -0.000 0.000 0.226 114 D C 1.906 178.167 176.300 -0.064 0.000 1.020 114 D CA 1.044 55.018 54.000 -0.044 0.000 0.892 114 D CB -0.514 40.244 40.800 -0.069 0.000 0.900 114 D HN 1.606 nan 8.370 nan 0.000 0.531 115 G N -1.036 107.745 108.800 -0.032 0.000 2.159 115 G HA2 0.069 4.029 3.960 -0.000 0.000 0.256 115 G HA3 0.069 4.029 3.960 -0.000 0.000 0.256 115 G C 0.722 175.438 174.900 -0.306 0.000 0.977 115 G CA 0.088 45.128 45.100 -0.101 0.000 0.652 115 G HN 1.415 nan 8.290 nan 0.000 0.531 116 G N -1.345 107.334 108.800 -0.201 0.000 3.209 116 G HA2 0.326 4.286 3.960 -0.000 0.000 0.686 116 G HA3 0.326 4.286 3.960 -0.000 0.000 0.686 116 G C 0.086 174.821 174.900 -0.274 0.000 1.065 116 G CA 0.531 45.477 45.100 -0.256 0.000 0.812 116 G HN 0.773 nan 8.290 nan 0.000 0.573 117 K N 0.914 121.099 120.400 -0.359 0.000 2.567 117 K HA 0.229 4.549 4.320 -0.000 0.000 0.199 117 K C 0.847 177.197 176.600 -0.416 0.000 1.412 117 K CA 0.498 56.484 56.287 -0.502 0.000 1.020 117 K CB 0.437 32.416 32.500 -0.869 0.000 1.487 117 K HN 0.465 nan 8.250 nan 0.000 0.531 118 F N 1.766 121.710 119.950 -0.011 0.000 2.378 118 F HA 0.476 5.003 4.527 -0.000 0.000 0.325 118 F C 0.689 176.488 175.800 -0.002 0.000 1.097 118 F CA -0.866 57.131 58.000 -0.005 0.000 1.079 118 F CB 0.824 39.826 39.000 0.003 0.000 1.240 118 F HN 0.081 nan 8.300 nan 0.000 0.519 119 A N 2.351 125.300 122.820 0.215 0.000 1.786 119 A HA -0.211 4.109 4.320 -0.000 0.000 0.237 119 A C 0.613 178.236 177.584 0.065 0.000 1.309 119 A CA 0.692 52.796 52.037 0.111 0.000 0.713 119 A CB -1.044 18.017 19.000 0.103 0.000 1.194 119 A HN 0.916 nan 8.150 nan 0.000 0.252 120 R N 0.178 120.700 120.500 0.036 0.000 2.555 120 R HA 0.431 4.771 4.340 -0.000 0.000 0.312 120 R C 0.804 177.099 176.300 -0.008 0.000 0.938 120 R CA 0.344 56.445 56.100 0.002 0.000 1.112 120 R CB 0.286 30.569 30.300 -0.029 0.000 1.535 120 R HN 1.260 nan 8.270 nan 0.000 0.525 121 A N 1.573 124.395 122.820 0.003 0.000 2.296 121 A HA 0.418 4.738 4.320 -0.000 0.000 0.264 121 A C 0.277 177.860 177.584 -0.002 0.000 1.097 121 A CA -0.202 51.833 52.037 -0.004 0.000 0.811 121 A CB 0.416 19.421 19.000 0.007 0.000 1.072 121 A HN 0.152 nan 8.150 nan 0.000 0.495 122 S N -0.103 115.593 115.700 -0.006 0.000 2.626 122 S HA 0.330 4.800 4.470 -0.000 0.000 0.303 122 S C 1.502 176.103 174.600 0.002 0.000 1.256 122 S CA 1.060 59.257 58.200 -0.005 0.000 1.069 122 S CB -0.115 63.082 63.200 -0.005 0.000 0.807 122 S HN 2.161 nan 8.310 nan 0.000 0.500 123 G N 1.646 110.448 108.800 0.002 0.000 2.200 123 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.268 123 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.268 123 G C 0.397 175.302 174.900 0.010 0.000 0.986 123 G CA 0.661 45.764 45.100 0.005 0.000 0.677 123 G HN 1.264 nan 8.290 nan 0.000 0.532 124 V N -1.973 117.949 119.914 0.013 0.000 3.336 124 V HA 0.882 5.002 4.120 -0.000 0.000 0.304 124 V C -0.027 176.081 176.094 0.023 0.000 1.073 124 V CA -0.272 62.039 62.300 0.018 0.000 1.074 124 V CB 1.701 33.538 31.823 0.023 0.000 1.161 124 V HN 1.474 nan 8.190 nan 0.000 0.460 125 N N -0.696 118.019 118.700 0.026 0.000 3.171 125 N HA 0.674 5.414 4.740 -0.000 0.000 0.239 125 N C -0.993 174.535 175.510 0.029 0.000 1.275 125 N CA -0.129 52.939 53.050 0.031 0.000 0.920 125 N CB 1.333 39.835 38.487 0.025 0.000 1.554 125 N HN 1.192 nan 8.380 nan 0.000 0.504 126 A N 0.199 123.041 122.820 0.038 0.000 2.256 126 A HA 0.758 5.078 4.320 -0.000 0.000 0.318 126 A C -0.758 176.840 177.584 0.023 0.000 1.103 126 A CA -0.329 51.725 52.037 0.028 0.000 0.860 126 A CB 1.218 20.245 19.000 0.046 0.000 1.182 126 A HN 0.708 nan 8.150 nan 0.000 0.501 127 Q N 0.321 120.129 119.800 0.013 0.000 2.337 127 Q HA 0.480 4.820 4.340 -0.000 0.000 0.264 127 Q C -1.694 174.316 176.000 0.018 0.000 1.007 127 Q CA -0.398 55.414 55.803 0.016 0.000 0.727 127 Q CB 1.167 29.911 28.738 0.010 0.000 1.256 127 Q HN 0.662 nan 8.270 nan 0.000 0.467 128 L N 5.477 126.719 121.223 0.032 0.000 2.433 128 L HA 0.228 4.568 4.340 -0.000 0.000 0.275 128 L C -0.551 176.351 176.870 0.053 0.000 1.128 128 L CA 0.789 55.654 54.840 0.041 0.000 0.875 128 L CB 0.091 42.192 42.059 0.069 0.000 1.171 128 L HN 0.963 nan 8.230 nan 0.000 0.463 129 L N 2.599 123.847 121.223 0.042 0.000 2.379 129 L HA 0.261 4.601 4.340 -0.000 0.000 0.190 129 L C 0.603 177.516 176.870 0.072 0.000 1.111 129 L CA 0.176 55.043 54.840 0.044 0.000 0.820 129 L CB -0.286 41.785 42.059 0.021 0.000 1.046 129 L HN 0.505 nan 8.230 nan 0.000 0.485 130 T N -1.212 113.379 114.554 0.061 0.000 2.888 130 T HA 0.460 4.810 4.350 -0.000 0.000 0.284 130 T C -0.946 173.812 174.700 0.096 0.000 1.017 130 T CA -0.376 61.773 62.100 0.082 0.000 1.022 130 T CB 2.092 70.983 68.868 0.039 0.000 1.013 130 T HN 0.037 nan 8.240 nan 0.000 0.465 131 H N 0.391 119.463 119.070 0.003 0.000 2.915 131 H HA 0.793 5.349 4.556 -0.000 0.000 0.298 131 H C -0.248 175.083 175.328 0.004 0.000 1.516 131 H CA -0.182 55.869 56.048 0.004 0.000 1.480 131 H CB 1.357 31.121 29.762 0.004 0.000 1.847 131 H HN 0.661 nan 8.280 nan 0.000 0.806 132 D N -1.626 118.853 120.400 0.132 0.000 3.056 132 D HA -0.008 4.632 4.640 -0.000 0.000 0.303 132 D C -0.136 176.195 176.300 0.052 0.000 1.195 132 D CA -0.453 53.588 54.000 0.068 0.000 0.721 132 D CB 0.536 41.352 40.800 0.027 0.000 1.276 132 D HN 0.579 nan 8.370 nan 0.000 0.452 133 R N 0.004 120.525 120.500 0.035 0.000 2.254 133 R HA 0.244 4.584 4.340 -0.000 0.000 0.195 133 R C 1.231 177.538 176.300 0.012 0.000 0.957 133 R CA 0.398 56.514 56.100 0.027 0.000 1.024 133 R CB 0.349 30.663 30.300 0.023 0.000 0.952 133 R HN 0.270 nan 8.270 nan 0.000 0.484 134 N N -0.429 118.275 118.700 0.006 0.000 2.503 134 N HA 0.037 4.777 4.740 -0.000 0.000 0.210 134 N C -0.275 175.228 175.510 -0.011 0.000 1.077 134 N CA 0.339 53.389 53.050 -0.001 0.000 0.855 134 N CB 1.284 39.772 38.487 0.002 0.000 1.323 134 N HN -0.095 nan 8.380 nan 0.000 0.452 135 V N 0.852 120.756 119.914 -0.017 0.000 2.709 135 V HA 0.756 4.876 4.120 -0.000 0.000 0.308 135 V C -1.524 174.535 176.094 -0.058 0.000 1.062 135 V CA -0.760 61.522 62.300 -0.029 0.000 0.901 135 V CB 1.653 33.466 31.823 -0.017 0.000 1.003 135 V HN 0.172 nan 8.190 nan 0.000 0.425 136 A N 6.201 128.971 122.820 -0.084 0.000 2.267 136 A HA 0.739 5.059 4.320 -0.000 0.000 0.315 136 A C -0.725 176.811 177.584 -0.079 0.000 1.297 136 A CA -0.452 51.500 52.037 -0.141 0.000 0.865 136 A CB 1.112 19.991 19.000 -0.202 0.000 1.165 136 A HN 0.958 nan 8.150 nan 0.000 0.513 137 V N 4.010 123.890 119.914 -0.057 0.000 2.408 137 V HA 0.306 4.426 4.120 -0.000 0.000 0.267 137 V C 0.080 176.156 176.094 -0.030 0.000 1.047 137 V CA -0.140 62.139 62.300 -0.035 0.000 0.937 137 V CB 0.880 32.691 31.823 -0.019 0.000 0.999 137 V HN 0.600 nan 8.190 nan 0.000 0.472 138 V N 5.043 124.935 119.914 -0.037 0.000 2.715 138 V HA 0.479 4.599 4.120 -0.000 0.000 0.310 138 V C -0.013 176.052 176.094 -0.049 0.000 1.054 138 V CA -1.036 61.245 62.300 -0.031 0.000 0.928 138 V CB 2.102 33.912 31.823 -0.022 0.000 1.007 138 V HN 0.837 nan 8.190 nan 0.000 0.437 139 K N 4.281 124.659 120.400 -0.037 0.000 2.293 139 K HA 0.589 4.909 4.320 -0.000 0.000 0.267 139 K C -0.894 175.675 176.600 -0.052 0.000 1.010 139 K CA -0.524 55.736 56.287 -0.046 0.000 0.875 139 K CB 0.804 33.289 32.500 -0.026 0.000 1.106 139 K HN 0.592 nan 8.250 nan 0.000 0.450 140 L N 5.749 126.918 121.223 -0.091 0.000 2.466 140 L HA 0.258 4.598 4.340 -0.000 0.000 0.257 140 L C -1.102 175.739 176.870 -0.048 0.000 1.189 140 L CA -1.945 52.840 54.840 -0.092 0.000 0.813 140 L CB 0.534 42.475 42.059 -0.197 0.000 1.118 140 L HN 0.594 nan 8.230 nan 0.000 0.471 141 P HA -0.177 nan 4.420 nan 0.000 0.220 141 P C 1.246 178.539 177.300 -0.010 0.000 1.144 141 P CA 1.319 64.415 63.100 -0.006 0.000 0.800 141 P CB 0.078 31.785 31.700 0.012 0.000 0.772 142 S N -1.691 113.995 115.700 -0.023 0.000 2.522 142 S HA 0.205 4.675 4.470 -0.000 0.000 0.227 142 S C 1.735 176.321 174.600 -0.023 0.000 0.986 142 S CA 0.874 59.062 58.200 -0.020 0.000 0.929 142 S CB -1.018 62.165 63.200 -0.027 0.000 0.769 142 S HN 0.318 nan 8.310 nan 0.000 0.529 143 G N 0.875 109.657 108.800 -0.030 0.000 2.213 143 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.226 143 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.226 143 G C -0.118 174.759 174.900 -0.038 0.000 0.992 143 G CA 0.123 45.206 45.100 -0.027 0.000 0.632 143 G HN 0.787 nan 8.290 nan 0.000 0.511 144 E N 1.044 121.211 120.200 -0.055 0.000 2.398 144 E HA 0.433 4.783 4.350 -0.000 0.000 0.263 144 E C 0.451 177.005 176.600 -0.077 0.000 1.046 144 E CA -0.441 55.919 56.400 -0.067 0.000 0.908 144 E CB 0.182 29.830 29.700 -0.087 0.000 0.963 144 E HN 0.149 nan 8.360 nan 0.000 0.431 145 M N 3.879 123.440 119.600 -0.064 0.000 2.063 145 M HA 0.239 4.719 4.480 -0.000 0.000 0.348 145 M C -0.484 175.770 176.300 -0.077 0.000 1.180 145 M CA -0.523 54.740 55.300 -0.060 0.000 1.059 145 M CB 0.488 33.065 32.600 -0.039 0.000 1.544 145 M HN 0.305 nan 8.290 nan 0.000 0.447 146 K N 3.263 123.602 120.400 -0.101 0.000 2.185 146 K HA 0.444 4.764 4.320 -0.000 0.000 0.269 146 K C -0.657 175.903 176.600 -0.067 0.000 0.987 146 K CA -0.311 55.907 56.287 -0.114 0.000 0.865 146 K CB 1.184 33.553 32.500 -0.217 0.000 1.090 146 K HN 0.487 nan 8.250 nan 0.000 0.450 147 R N 4.264 124.738 120.500 -0.044 0.000 2.221 147 R HA 0.433 4.773 4.340 -0.000 0.000 0.327 147 R C -0.562 175.733 176.300 -0.009 0.000 1.033 147 R CA -0.473 55.611 56.100 -0.025 0.000 0.887 147 R CB 0.545 30.834 30.300 -0.018 0.000 1.057 147 R HN 0.440 nan 8.270 nan 0.000 0.455 148 L N 1.195 122.413 121.223 -0.008 0.000 2.354 148 L HA 0.313 4.653 4.340 -0.000 0.000 0.264 148 L C -0.136 176.731 176.870 -0.005 0.000 1.008 148 L CA -1.116 53.733 54.840 0.015 0.000 0.819 148 L CB 2.150 44.233 42.059 0.041 0.000 1.339 148 L HN 0.526 nan 8.230 nan 0.000 0.420 149 D N 3.647 124.052 120.400 0.008 0.000 2.450 149 D HA 0.033 4.673 4.640 -0.000 0.000 0.247 149 D C -1.618 174.670 176.300 -0.021 0.000 1.162 149 D CA -1.184 52.814 54.000 -0.004 0.000 0.879 149 D CB 1.660 42.464 40.800 0.006 0.000 1.163 149 D HN 0.269 nan 8.370 nan 0.000 0.472 150 P HA -0.150 nan 4.420 nan 0.000 0.228 150 P C 0.900 178.179 177.300 -0.035 0.000 1.151 150 P CA 0.675 63.731 63.100 -0.072 0.000 0.770 150 P CB 0.495 32.147 31.700 -0.081 0.000 0.786 151 Q N -0.602 119.188 119.800 -0.015 0.000 2.432 151 Q HA 0.040 4.380 4.340 -0.000 0.000 0.205 151 Q C 0.279 176.277 176.000 -0.002 0.000 0.945 151 Q CA 0.101 55.900 55.803 -0.006 0.000 0.924 151 Q CB -1.153 27.584 28.738 -0.002 0.000 1.016 151 Q HN 0.164 nan 8.270 nan 0.000 0.503 152 C N 2.516 121.818 119.300 0.003 0.000 2.657 152 C HA 0.191 4.651 4.460 -0.000 0.000 0.404 152 C C 0.558 175.556 174.990 0.014 0.000 1.369 152 C CA -0.496 58.535 59.018 0.021 0.000 1.665 152 C CB -0.838 26.927 27.740 0.043 0.000 2.453 152 C HN 0.351 nan 8.230 nan 0.000 0.599 153 R N 2.289 122.794 120.500 0.009 0.000 2.679 153 R HA 0.606 4.946 4.340 -0.000 0.000 0.269 153 R C 0.096 176.380 176.300 -0.027 0.000 1.076 153 R CA -0.008 56.058 56.100 -0.055 0.000 1.160 153 R CB 0.565 30.780 30.300 -0.142 0.000 1.054 153 R HN 0.848 nan 8.270 nan 0.000 0.507 154 A N 0.718 123.478 122.820 -0.100 0.000 2.588 154 A HA 0.561 4.881 4.320 -0.000 0.000 0.290 154 A C -1.113 176.439 177.584 -0.053 0.000 1.136 154 A CA -0.670 51.375 52.037 0.013 0.000 0.681 154 A CB 2.086 21.121 19.000 0.058 0.000 1.282 154 A HN 0.527 nan 8.150 nan 0.000 0.421 155 T N 1.171 115.763 114.554 0.063 0.000 2.829 155 T HA 0.550 4.900 4.350 -0.000 0.000 0.280 155 T C -0.178 174.551 174.700 0.049 0.000 0.999 155 T CA -0.098 62.035 62.100 0.055 0.000 0.983 155 T CB 0.704 69.650 68.868 0.129 0.000 0.968 155 T HN 0.445 nan 8.240 nan 0.000 0.446 156 I N 2.977 123.566 120.570 0.032 0.000 2.496 156 I HA 0.518 4.688 4.170 -0.000 0.000 0.285 156 I C 1.118 177.253 176.117 0.030 0.000 1.080 156 I CA 0.573 61.891 61.300 0.030 0.000 1.404 156 I CB 0.283 38.295 38.000 0.021 0.000 1.403 156 I HN 0.936 nan 8.210 nan 0.000 0.539 157 G N 4.411 113.229 108.800 0.029 0.000 2.462 157 G HA2 0.060 4.020 3.960 -0.000 0.000 0.685 157 G HA3 0.060 4.020 3.960 -0.000 0.000 0.685 157 G C -0.896 174.021 174.900 0.028 0.000 1.295 157 G CA -0.522 44.593 45.100 0.025 0.000 0.941 157 G HN 0.831 nan 8.290 nan 0.000 0.554 158 V N -1.800 118.127 119.914 0.022 0.000 2.834 158 V HA 0.855 4.975 4.120 -0.000 0.000 0.313 158 V C 1.062 177.168 176.094 0.020 0.000 1.060 158 V CA -0.793 61.520 62.300 0.022 0.000 0.989 158 V CB 1.488 33.320 31.823 0.016 0.000 1.041 158 V HN 1.433 nan 8.190 nan 0.000 0.459 159 V N 2.997 122.922 119.914 0.019 0.000 2.763 159 V HA 0.375 4.495 4.120 -0.000 0.000 0.306 159 V C 1.493 177.591 176.094 0.007 0.000 1.059 159 V CA 0.873 63.180 62.300 0.013 0.000 1.138 159 V CB 0.400 32.228 31.823 0.009 0.000 0.940 159 V HN 1.306 nan 8.190 nan 0.000 0.489 160 G N 2.236 111.037 108.800 0.003 0.000 2.684 160 G HA2 0.442 4.402 3.960 -0.000 0.000 0.255 160 G HA3 0.442 4.402 3.960 -0.000 0.000 0.255 160 G C 1.023 175.922 174.900 -0.001 0.000 1.219 160 G CA 0.154 45.255 45.100 0.001 0.000 0.901 160 G HN 1.957 nan 8.290 nan 0.000 0.548 161 G N -1.589 107.211 108.800 -0.000 0.000 2.143 161 G HA2 0.116 4.076 3.960 -0.000 0.000 0.248 161 G HA3 0.116 4.076 3.960 -0.000 0.000 0.248 161 G C 0.894 175.791 174.900 -0.005 0.000 0.991 161 G CA 0.607 45.707 45.100 -0.001 0.000 0.689 161 G HN 1.704 nan 8.290 nan 0.000 0.522 162 G N -1.164 107.634 108.800 -0.003 0.000 2.562 162 G HA2 0.481 4.441 3.960 -0.000 0.000 0.233 162 G HA3 0.481 4.441 3.960 -0.000 0.000 0.233 162 G C 1.559 176.453 174.900 -0.010 0.000 1.266 162 G CA 1.477 46.575 45.100 -0.004 0.000 0.852 162 G HN 1.958 nan 8.290 nan 0.000 0.581 163 G N 0.604 109.398 108.800 -0.011 0.000 2.162 163 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 163 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 163 G C 1.341 176.223 174.900 -0.031 0.000 0.976 163 G CA 0.985 46.075 45.100 -0.018 0.000 0.655 163 G HN 0.909 nan 8.290 nan 0.000 0.533 164 R N -0.105 120.376 120.500 -0.032 0.000 2.091 164 R HA -0.084 4.256 4.340 -0.000 0.000 0.238 164 R C 2.389 178.641 176.300 -0.081 0.000 1.136 164 R CA 2.137 58.205 56.100 -0.053 0.000 0.959 164 R CB -0.537 29.740 30.300 -0.037 0.000 0.856 164 R HN 0.353 nan 8.270 nan 0.000 0.437 165 T N 1.143 115.667 114.554 -0.050 0.000 3.051 165 T HA -0.071 4.279 4.350 -0.000 0.000 0.269 165 T C 0.729 175.399 174.700 -0.050 0.000 1.127 165 T CA 1.161 63.235 62.100 -0.043 0.000 1.107 165 T CB -0.174 68.693 68.868 -0.002 0.000 0.898 165 T HN 0.350 nan 8.240 nan 0.000 0.517 166 D N 0.969 121.339 120.400 -0.050 0.000 2.219 166 D HA 0.001 4.641 4.640 -0.000 0.000 0.205 166 D C 1.047 177.313 176.300 -0.057 0.000 0.970 166 D CA 0.906 54.882 54.000 -0.041 0.000 0.851 166 D CB 0.102 40.883 40.800 -0.032 0.000 0.943 166 D HN 0.369 nan 8.370 nan 0.000 0.488 167 K N 1.852 122.194 120.400 -0.097 0.000 2.201 167 K HA 0.227 4.547 4.320 -0.000 0.000 0.278 167 K C -2.399 174.104 176.600 -0.161 0.000 1.027 167 K CA -1.531 54.688 56.287 -0.113 0.000 0.909 167 K CB 1.504 33.925 32.500 -0.131 0.000 1.062 167 K HN -0.131 nan 8.250 nan 0.000 0.465 168 P HA 0.063 nan 4.420 nan 0.000 0.277 168 P C 0.045 177.299 177.300 -0.076 0.000 1.240 168 P CA -0.231 62.844 63.100 -0.041 0.000 0.798 168 P CB 0.511 32.230 31.700 0.032 0.000 0.979 169 F N 0.643 120.602 119.950 0.014 0.000 2.293 169 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 169 F C 2.168 177.983 175.800 0.025 0.000 1.086 169 F CA 1.091 59.099 58.000 0.013 0.000 1.375 169 F CB -0.450 38.551 39.000 0.003 0.000 1.045 169 F HN 0.065 nan 8.300 nan 0.000 0.516 170 V N -1.723 118.309 119.914 0.197 0.000 0.456 170 V HA -0.423 3.697 4.120 -0.000 0.000 0.092 170 V C 0.250 176.423 176.094 0.132 0.000 2.503 170 V CA 2.253 64.630 62.300 0.127 0.000 3.694 170 V CB -1.631 30.242 31.823 0.083 0.000 0.970 170 V HN 0.486 nan 8.190 nan 0.000 1.019 171 K N -0.330 120.164 120.400 0.157 0.000 2.469 171 K HA 0.909 5.229 4.320 -0.000 0.000 0.254 171 K C 0.687 177.373 176.600 0.145 0.000 0.939 171 K CA -0.186 56.181 56.287 0.133 0.000 0.812 171 K CB 2.473 35.037 32.500 0.106 0.000 1.301 171 K HN 0.379 nan 8.250 nan 0.000 0.433 172 A N 2.328 125.238 122.820 0.150 0.000 1.927 172 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 172 A C 2.063 179.746 177.584 0.165 0.000 1.185 172 A CA 2.414 54.587 52.037 0.227 0.000 0.639 172 A CB -1.578 17.578 19.000 0.259 0.000 0.820 172 A HN 1.002 nan 8.150 nan 0.000 0.451 173 G N -0.212 108.653 108.800 0.108 0.000 2.469 173 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.220 173 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.220 173 G C 1.386 176.333 174.900 0.079 0.000 1.136 173 G CA 1.254 46.375 45.100 0.036 0.000 0.759 173 G HN 0.580 nan 8.290 nan 0.000 0.562 174 N N 0.442 119.241 118.700 0.166 0.000 2.171 174 N HA -0.030 4.710 4.740 -0.000 0.000 0.184 174 N C 2.118 177.708 175.510 0.134 0.000 1.021 174 N CA 0.619 53.829 53.050 0.267 0.000 0.854 174 N CB -0.255 38.434 38.487 0.336 0.000 0.994 174 N HN 0.117 nan 8.380 nan 0.000 0.426 175 K N 0.857 121.145 120.400 -0.188 0.000 2.009 175 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 175 K C 1.915 178.032 176.600 -0.807 0.000 1.049 175 K CA 1.197 57.003 56.287 -0.802 0.000 0.929 175 K CB -0.786 31.081 32.500 -1.055 0.000 0.714 175 K HN 0.368 nan 8.250 nan 0.000 0.440 176 H N 0.437 118.984 119.070 -0.872 0.000 2.260 176 H HA -0.208 4.348 4.556 -0.000 0.000 0.288 176 H C 2.082 177.180 175.328 -0.382 0.000 1.094 176 H CA 2.543 58.205 56.048 -0.643 0.000 1.197 176 H CB -0.172 29.381 29.762 -0.348 0.000 1.346 176 H HN 0.350 nan 8.280 nan 0.000 0.486 177 H N 0.012 119.084 119.070 0.004 0.000 2.422 177 H HA -0.106 4.450 4.556 -0.000 0.000 0.298 177 H C 2.380 177.664 175.328 -0.073 0.000 1.098 177 H CA 1.562 57.619 56.048 0.015 0.000 1.315 177 H CB -0.187 29.633 29.762 0.097 0.000 1.382 177 H HN 0.473 nan 8.280 nan 0.000 0.523 178 K N 0.138 120.542 120.400 0.008 0.000 2.031 178 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 178 K C 2.108 178.643 176.600 -0.108 0.000 1.049 178 K CA 0.788 57.078 56.287 0.004 0.000 0.939 178 K CB 0.076 32.621 32.500 0.075 0.000 0.717 178 K HN -0.028 nan 8.250 nan 0.000 0.438 179 M N 1.755 121.176 119.600 -0.298 0.000 2.149 179 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 179 M C 1.832 178.024 176.300 -0.179 0.000 1.064 179 M CA 1.561 56.686 55.300 -0.292 0.000 1.102 179 M CB -0.230 32.066 32.600 -0.508 0.000 1.369 179 M HN 0.030 nan 8.290 nan 0.000 0.408 180 K N -0.633 119.634 120.400 -0.222 0.000 2.519 180 K HA -0.009 4.311 4.320 -0.000 0.000 0.196 180 K C 0.926 177.499 176.600 -0.046 0.000 1.041 180 K CA 1.117 57.316 56.287 -0.148 0.000 0.954 180 K CB -0.001 32.397 32.500 -0.170 0.000 0.774 180 K HN 0.333 nan 8.250 nan 0.000 0.480 181 A N 0.586 123.403 122.820 -0.006 0.000 2.465 181 A HA 0.219 4.539 4.320 -0.000 0.000 0.255 181 A C -0.186 177.476 177.584 0.130 0.000 1.274 181 A CA -0.416 51.666 52.037 0.074 0.000 0.920 181 A CB 0.229 19.298 19.000 0.115 0.000 1.033 181 A HN 0.009 nan 8.150 nan 0.000 0.516 182 R N -1.366 119.173 120.500 0.066 0.000 2.867 182 R HA 0.486 4.825 4.340 -0.000 0.000 0.268 182 R C 0.010 176.350 176.300 0.066 0.000 1.014 182 R CA -0.363 55.795 56.100 0.097 0.000 0.946 182 R CB 1.098 31.431 30.300 0.055 0.000 1.208 182 R HN 0.137 nan 8.270 nan 0.000 0.477 183 G N 0.841 109.697 108.800 0.093 0.000 2.915 183 G HA2 0.354 4.314 3.960 -0.000 0.000 0.298 183 G HA3 0.354 4.314 3.960 -0.000 0.000 0.298 183 G C -0.665 174.293 174.900 0.098 0.000 0.837 183 G CA 0.262 45.412 45.100 0.084 0.000 1.752 183 G HN 0.302 nan 8.290 nan 0.000 0.526 184 T N 0.340 114.939 114.554 0.075 0.000 2.942 184 T HA 0.346 4.696 4.350 -0.000 0.000 0.327 184 T C -0.763 173.979 174.700 0.071 0.000 1.360 184 T CA -0.834 61.327 62.100 0.103 0.000 1.055 184 T CB 2.303 71.225 68.868 0.090 0.000 1.261 184 T HN 0.398 nan 8.240 nan 0.000 0.485 185 K N 1.644 122.105 120.400 0.102 0.000 2.227 185 K HA 0.590 4.910 4.320 -0.000 0.000 0.280 185 K C -1.624 175.065 176.600 0.149 0.000 1.041 185 K CA -0.535 55.764 56.287 0.019 0.000 0.905 185 K CB 0.633 33.137 32.500 0.006 0.000 1.068 185 K HN 0.650 nan 8.250 nan 0.000 0.470 186 W N 6.648 127.900 121.300 -0.081 0.000 3.217 186 W HA 0.456 5.116 4.660 -0.000 0.000 0.323 186 W C -2.326 174.157 176.519 -0.060 0.000 1.216 186 W CA -1.450 55.856 57.345 -0.065 0.000 1.194 186 W CB 1.083 30.490 29.460 -0.087 0.000 1.397 186 W HN 0.623 nan 8.180 nan 0.000 0.537 187 P HA 0.296 nan 4.420 nan 0.000 0.286 187 P C -1.178 175.745 177.300 -0.628 0.000 1.293 187 P CA -0.126 61.998 63.100 -1.626 0.000 0.770 187 P CB 0.796 31.588 31.700 -1.513 0.000 1.206 188 N N -0.560 117.861 118.700 -0.465 0.000 2.417 188 N HA 0.291 5.031 4.740 -0.000 0.000 0.274 188 N C -0.721 174.693 175.510 -0.159 0.000 0.987 188 N CA -0.424 52.510 53.050 -0.193 0.000 0.912 188 N CB 1.896 40.340 38.487 -0.072 0.000 1.177 188 N HN 0.093 nan 8.380 nan 0.000 0.490 189 V N 2.711 122.551 119.914 -0.124 0.000 2.509 189 V HA 0.309 4.429 4.120 -0.000 0.000 0.284 189 V C 0.801 176.840 176.094 -0.093 0.000 1.047 189 V CA -0.703 61.535 62.300 -0.104 0.000 0.952 189 V CB 0.942 32.711 31.823 -0.090 0.000 0.988 189 V HN 0.480 nan 8.190 nan 0.000 0.469 190 R N 2.790 123.243 120.500 -0.079 0.000 2.543 190 R HA 0.293 4.633 4.340 -0.000 0.000 0.277 190 R C 1.579 177.801 176.300 -0.131 0.000 1.074 190 R CA 0.573 56.627 56.100 -0.076 0.000 1.076 190 R CB 0.385 30.665 30.300 -0.033 0.000 0.993 190 R HN 0.923 nan 8.270 nan 0.000 0.459 191 G N 1.204 109.857 108.800 -0.245 0.000 2.446 191 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 191 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 191 G C 1.093 175.943 174.900 -0.084 0.000 1.168 191 G CA 0.587 45.393 45.100 -0.491 0.000 0.771 191 G HN 0.410 nan 8.290 nan 0.000 0.551 192 V N 1.211 121.154 119.914 0.049 0.000 3.140 192 V HA 0.021 4.141 4.120 -0.000 0.000 0.269 192 V C 2.674 178.786 176.094 0.029 0.000 1.149 192 V CA 1.505 63.843 62.300 0.064 0.000 1.162 192 V CB -0.371 31.467 31.823 0.026 0.000 0.756 192 V HN 0.499 nan 8.190 nan 0.000 0.523 193 A N -1.478 121.342 122.820 0.000 0.000 2.348 193 A HA 0.447 4.767 4.320 -0.000 0.000 0.224 193 A C 0.986 178.569 177.584 -0.001 0.000 1.227 193 A CA -0.037 51.999 52.037 -0.002 0.000 0.885 193 A CB -0.008 18.980 19.000 -0.019 0.000 0.933 193 A HN 0.455 nan 8.150 nan 0.000 0.506 194 M N -0.349 119.255 119.600 0.007 0.000 2.705 194 M HA 0.325 4.805 4.480 -0.000 0.000 0.272 194 M C -0.377 175.948 176.300 0.042 0.000 1.172 194 M CA -0.808 54.504 55.300 0.019 0.000 0.901 194 M CB 0.290 32.904 32.600 0.022 0.000 1.516 194 M HN 0.061 nan 8.290 nan 0.000 0.530 195 N N 0.002 118.728 118.700 0.043 0.000 2.495 195 N HA 0.322 5.062 4.740 -0.000 0.000 0.280 195 N C 0.454 175.998 175.510 0.057 0.000 1.168 195 N CA -0.044 53.032 53.050 0.042 0.000 0.978 195 N CB 1.394 39.898 38.487 0.029 0.000 1.191 195 N HN 0.740 nan 8.380 nan 0.000 0.497 196 A N 0.980 123.828 122.820 0.047 0.000 1.948 196 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 196 A C 2.035 179.641 177.584 0.035 0.000 1.177 196 A CA 1.501 53.565 52.037 0.046 0.000 0.636 196 A CB -0.680 18.338 19.000 0.030 0.000 0.815 196 A HN 0.480 nan 8.150 nan 0.000 0.449 197 V N 0.146 120.076 119.914 0.027 0.000 2.626 197 V HA -0.173 3.947 4.120 -0.000 0.000 0.252 197 V C 1.441 177.547 176.094 0.020 0.000 1.067 197 V CA 2.559 64.869 62.300 0.017 0.000 1.081 197 V CB -0.502 31.329 31.823 0.014 0.000 0.686 197 V HN 0.571 nan 8.190 nan 0.000 0.468 198 D N -1.836 118.590 120.400 0.043 0.000 2.346 198 D HA 0.145 4.785 4.640 -0.000 0.000 0.206 198 D C 0.354 176.719 176.300 0.108 0.000 1.001 198 D CA 0.472 54.507 54.000 0.059 0.000 0.871 198 D CB 0.395 41.232 40.800 0.061 0.000 0.943 198 D HN 0.668 nan 8.370 nan 0.000 0.518 199 H N -1.160 117.898 119.070 -0.019 0.000 3.123 199 H HA 0.130 4.686 4.556 -0.000 0.000 0.346 199 H C -2.114 173.194 175.328 -0.033 0.000 1.138 199 H CA -0.955 55.065 56.048 -0.046 0.000 1.273 199 H CB 2.249 31.988 29.762 -0.038 0.000 1.926 199 H HN -0.330 nan 8.280 nan 0.000 0.524 200 P HA -0.166 nan 4.420 nan 0.000 0.222 200 P C 0.789 178.213 177.300 0.207 0.000 1.142 200 P CA 1.449 64.450 63.100 -0.165 0.000 0.788 200 P CB 0.092 31.585 31.700 -0.345 0.000 0.767 201 F N -0.594 119.497 119.950 0.236 0.000 2.749 201 F HA 0.222 4.749 4.527 -0.000 0.000 0.300 201 F C 1.888 177.736 175.800 0.080 0.000 1.103 201 F CA -0.627 57.475 58.000 0.170 0.000 1.342 201 F CB 0.135 39.269 39.000 0.224 0.000 1.098 201 F HN -0.091 nan 8.300 nan 0.000 0.586 202 G N 0.586 109.562 108.800 0.293 0.000 2.636 202 G HA2 0.408 4.368 3.960 -0.000 0.000 0.246 202 G HA3 0.408 4.368 3.960 -0.000 0.000 0.246 202 G C 0.278 175.226 174.900 0.080 0.000 1.216 202 G CA 0.483 45.673 45.100 0.149 0.000 0.854 202 G HN 0.480 nan 8.290 nan 0.000 0.572 203 G N -1.551 107.282 108.800 0.056 0.000 2.685 203 G HA2 0.572 4.532 3.960 -0.000 0.000 0.387 203 G HA3 0.572 4.532 3.960 -0.000 0.000 0.387 203 G C 0.445 175.370 174.900 0.042 0.000 1.324 203 G CA 0.380 45.504 45.100 0.040 0.000 0.878 203 G HN 2.953 nan 8.290 nan 0.000 0.527 204 G N -2.296 106.535 108.800 0.053 0.000 2.663 204 G HA2 0.467 4.427 3.960 -0.000 0.000 0.686 204 G HA3 0.467 4.427 3.960 -0.000 0.000 0.686 204 G C 1.246 176.197 174.900 0.085 0.000 1.246 204 G CA 0.779 45.937 45.100 0.096 0.000 0.795 204 G HN 2.389 nan 8.290 nan 0.000 0.627 205 G N -0.017 108.832 108.800 0.083 0.000 2.511 205 G HA2 0.377 4.337 3.960 -0.000 0.000 0.217 205 G HA3 0.377 4.337 3.960 -0.000 0.000 0.217 205 G C 0.843 175.766 174.900 0.039 0.000 1.133 205 G CA 1.596 46.723 45.100 0.045 0.000 0.792 205 G HN 1.174 nan 8.290 nan 0.000 0.539 206 R N -0.943 119.595 120.500 0.062 0.000 2.885 206 R HA 0.523 4.863 4.340 -0.000 0.000 0.260 206 R C -1.307 175.073 176.300 0.134 0.000 1.107 206 R CA -0.870 55.256 56.100 0.044 0.000 0.978 206 R CB 0.861 31.138 30.300 -0.038 0.000 1.227 206 R HN -0.002 nan 8.270 nan 0.000 0.473 207 Q N 1.005 120.862 119.800 0.096 0.000 2.331 207 Q HA 0.287 4.627 4.340 -0.000 0.000 0.257 207 Q C -1.136 174.972 176.000 0.180 0.000 0.957 207 Q CA -0.297 55.578 55.803 0.121 0.000 0.923 207 Q CB 1.033 29.802 28.738 0.052 0.000 1.212 207 Q HN 0.768 nan 8.270 nan 0.000 0.443 208 H N -0.078 118.959 119.070 -0.055 0.000 3.024 208 H HA 0.484 5.040 4.556 -0.000 0.000 0.324 208 H C -3.034 172.201 175.328 -0.156 0.000 1.347 208 H CA -2.186 53.802 56.048 -0.100 0.000 1.182 208 H CB 0.962 30.676 29.762 -0.080 0.000 1.889 208 H HN 0.285 nan 8.280 nan 0.000 0.528 209 P HA 0.089 nan 4.420 nan 0.000 0.274 209 P C 0.711 177.700 177.300 -0.518 0.000 1.231 209 P CA 0.202 62.893 63.100 -0.682 0.000 0.790 209 P CB 1.592 32.599 31.700 -1.153 0.000 0.951 210 G N 2.705 111.314 108.800 -0.318 0.000 2.434 210 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.214 210 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.214 210 G C 0.656 175.490 174.900 -0.111 0.000 1.202 210 G CA 0.722 45.700 45.100 -0.203 0.000 0.788 210 G HN 0.478 nan 8.290 nan 0.000 0.539 211 K N 0.029 120.407 120.400 -0.036 0.000 2.531 211 K HA 0.394 4.714 4.320 -0.000 0.000 0.265 211 K C -2.400 174.190 176.600 -0.017 0.000 1.045 211 K CA -1.597 54.691 56.287 0.002 0.000 1.040 211 K CB 0.475 33.008 32.500 0.055 0.000 1.436 211 K HN -0.008 nan 8.250 nan 0.000 0.571 212 P HA 0.151 nan 4.420 nan 0.000 0.276 212 P C -0.710 176.636 177.300 0.077 0.000 1.244 212 P CA -0.223 62.887 63.100 0.017 0.000 0.801 212 P CB 0.843 32.560 31.700 0.027 0.000 1.006 213 K N -0.280 120.164 120.400 0.074 0.000 2.365 213 K HA 0.091 4.411 4.320 -0.000 0.000 0.197 213 K C 0.516 177.226 176.600 0.184 0.000 1.042 213 K CA 0.428 56.845 56.287 0.217 0.000 0.987 213 K CB 0.009 32.606 32.500 0.161 0.000 0.779 213 K HN 0.320 nan 8.250 nan 0.000 0.484 214 S N 1.830 117.593 115.700 0.104 0.000 2.430 214 S HA 0.142 4.612 4.470 -0.000 0.000 0.282 214 S C -0.264 174.375 174.600 0.065 0.000 1.186 214 S CA -0.416 57.829 58.200 0.074 0.000 1.060 214 S CB 0.216 63.446 63.200 0.049 0.000 0.966 214 S HN 0.104 nan 8.310 nan 0.000 0.501 215 I N 3.098 123.700 120.570 0.054 0.000 2.525 215 I HA 0.397 4.567 4.170 -0.000 0.000 0.301 215 I C 0.472 176.599 176.117 0.016 0.000 0.992 215 I CA -0.225 61.094 61.300 0.031 0.000 1.162 215 I CB 1.767 39.774 38.000 0.011 0.000 1.332 215 I HN 0.572 nan 8.210 nan 0.000 0.458 216 S N 5.786 121.491 115.700 0.009 0.000 2.576 216 S HA 0.140 4.610 4.470 -0.000 0.000 0.272 216 S C 1.380 175.980 174.600 -0.001 0.000 1.352 216 S CA -0.043 58.160 58.200 0.005 0.000 1.021 216 S CB 0.605 63.806 63.200 0.002 0.000 0.887 216 S HN 0.693 nan 8.310 nan 0.000 0.542 217 R N 1.771 122.271 120.500 0.000 0.000 2.115 217 R HA -0.009 4.331 4.340 -0.000 0.000 0.230 217 R C 1.133 177.429 176.300 -0.007 0.000 1.111 217 R CA 1.183 57.281 56.100 -0.002 0.000 0.976 217 R CB -0.896 29.404 30.300 -0.000 0.000 0.870 217 R HN 0.695 nan 8.270 nan 0.000 0.445 218 N N 0.657 119.353 118.700 -0.007 0.000 2.515 218 N HA -0.011 4.729 4.740 -0.000 0.000 0.185 218 N C 0.297 175.797 175.510 -0.016 0.000 1.109 218 N CA 0.305 53.349 53.050 -0.010 0.000 0.903 218 N CB 0.010 38.492 38.487 -0.008 0.000 0.969 218 N HN 0.082 nan 8.380 nan 0.000 0.450 219 A N 2.837 125.646 122.820 -0.018 0.000 2.531 219 A HA 0.196 4.516 4.320 -0.000 0.000 0.236 219 A C -1.866 175.697 177.584 -0.034 0.000 1.062 219 A CA -0.642 51.379 52.037 -0.027 0.000 0.760 219 A CB -0.150 18.831 19.000 -0.032 0.000 0.995 219 A HN 0.055 nan 8.150 nan 0.000 0.501 220 P HA 0.313 nan 4.420 nan 0.000 0.279 220 P C -2.835 174.432 177.300 -0.056 0.000 1.252 220 P CA -1.753 61.321 63.100 -0.043 0.000 0.811 220 P CB 0.383 32.059 31.700 -0.040 0.000 1.035 221 P HA 0.033 nan 4.420 nan 0.000 0.268 221 P C 0.834 178.087 177.300 -0.079 0.000 1.204 221 P CA 1.009 64.070 63.100 -0.066 0.000 0.768 221 P CB 0.105 31.770 31.700 -0.058 0.000 0.842 222 G N 3.005 111.743 108.800 -0.103 0.000 2.278 222 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.210 222 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.210 222 G C 1.054 175.854 174.900 -0.166 0.000 1.000 222 G CA 0.250 45.277 45.100 -0.121 0.000 0.635 222 G HN 0.634 nan 8.290 nan 0.000 0.495 223 R N 0.637 121.049 120.500 -0.146 0.000 2.435 223 R HA 0.264 4.604 4.340 -0.000 0.000 0.221 223 R C 0.944 177.145 176.300 -0.165 0.000 0.885 223 R CA 0.381 56.383 56.100 -0.164 0.000 1.018 223 R CB 0.144 30.381 30.300 -0.105 0.000 1.259 223 R HN 0.142 nan 8.270 nan 0.000 0.597 224 K N 2.560 122.885 120.400 -0.126 0.000 2.110 224 K HA 0.104 4.424 4.320 -0.000 0.000 0.260 224 K C -0.723 175.804 176.600 -0.123 0.000 1.126 224 K CA -0.153 56.075 56.287 -0.098 0.000 1.005 224 K CB 0.258 32.720 32.500 -0.063 0.000 1.336 224 K HN 0.102 nan 8.250 nan 0.000 0.369 225 V N -0.140 119.669 119.914 -0.175 0.000 3.130 225 V HA 0.902 5.022 4.120 -0.000 0.000 0.310 225 V C 0.308 176.317 176.094 -0.142 0.000 1.158 225 V CA 0.067 62.248 62.300 -0.199 0.000 1.029 225 V CB 1.161 32.744 31.823 -0.400 0.000 1.057 225 V HN 0.830 nan 8.190 nan 0.000 0.436 226 G N 1.678 110.458 108.800 -0.033 0.000 2.496 226 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.243 226 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.243 226 G C -0.777 174.193 174.900 0.117 0.000 1.176 226 G CA 0.239 45.439 45.100 0.166 0.000 0.940 226 G HN 1.164 nan 8.290 nan 0.000 0.573 227 D N 1.693 122.171 120.400 0.130 0.000 2.422 227 D HA 0.429 5.069 4.640 -0.000 0.000 0.227 227 D C 0.762 177.096 176.300 0.057 0.000 1.190 227 D CA 0.006 54.055 54.000 0.083 0.000 0.905 227 D CB 0.323 41.171 40.800 0.080 0.000 1.034 227 D HN 0.528 nan 8.370 nan 0.000 0.507 228 I N 1.442 122.035 120.570 0.039 0.000 2.587 228 I HA -0.018 4.152 4.170 -0.000 0.000 0.284 228 I C 1.271 177.402 176.117 0.022 0.000 1.134 228 I CA -0.161 61.153 61.300 0.023 0.000 1.410 228 I CB 0.392 38.400 38.000 0.014 0.000 1.392 228 I HN 0.428 nan 8.210 nan 0.000 0.545 229 A N 4.639 127.471 122.820 0.019 0.000 2.624 229 A HA -0.212 4.108 4.320 -0.000 0.000 0.302 229 A C 0.914 178.509 177.584 0.019 0.000 1.504 229 A CA 0.842 52.889 52.037 0.017 0.000 0.804 229 A CB -2.058 16.949 19.000 0.011 0.000 1.020 229 A HN 0.945 nan 8.150 nan 0.000 0.444 230 S N -0.912 114.803 115.700 0.025 0.000 2.544 230 S HA 0.254 4.724 4.470 -0.000 0.000 0.290 230 S C 0.878 175.490 174.600 0.020 0.000 1.276 230 S CA 0.360 58.575 58.200 0.025 0.000 1.075 230 S CB 0.860 64.079 63.200 0.032 0.000 0.849 230 S HN 0.534 nan 8.310 nan 0.000 0.494 231 K N 2.371 122.782 120.400 0.017 0.000 2.366 231 K HA 0.028 4.348 4.320 -0.000 0.000 0.198 231 K C 0.856 177.464 176.600 0.014 0.000 1.044 231 K CA 0.708 57.003 56.287 0.014 0.000 0.973 231 K CB -0.137 32.370 32.500 0.011 0.000 0.767 231 K HN 0.898 nan 8.250 nan 0.000 0.475 232 R N -1.064 119.446 120.500 0.017 0.000 2.774 232 R HA 0.239 4.579 4.340 -0.000 0.000 0.279 232 R C -1.281 175.032 176.300 0.020 0.000 1.022 232 R CA -0.905 55.205 56.100 0.017 0.000 0.855 232 R CB 0.797 31.105 30.300 0.014 0.000 1.279 232 R HN -0.034 nan 8.270 nan 0.000 0.485 233 T N -2.381 112.185 114.554 0.020 0.000 2.812 233 T HA 0.814 5.164 4.350 -0.000 0.000 0.294 233 T C 0.580 175.291 174.700 0.019 0.000 1.159 233 T CA -0.239 61.875 62.100 0.022 0.000 1.008 233 T CB 1.369 70.252 68.868 0.026 0.000 1.289 233 T HN 1.713 nan 8.240 nan 0.000 0.514 234 G N 0.866 109.678 108.800 0.019 0.000 2.642 234 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.231 234 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.231 234 G C 0.129 175.039 174.900 0.016 0.000 1.338 234 G CA 0.208 45.318 45.100 0.016 0.000 0.883 234 G HN 0.954 nan 8.290 nan 0.000 0.570 235 R N -0.105 120.403 120.500 0.014 0.000 2.492 235 R HA 0.326 4.666 4.340 -0.000 0.000 0.219 235 R C 1.617 177.924 176.300 0.011 0.000 0.886 235 R CA 0.278 56.386 56.100 0.013 0.000 1.003 235 R CB 0.384 30.692 30.300 0.013 0.000 1.345 235 R HN 1.004 nan 8.270 nan 0.000 0.631 236 G N 1.119 109.925 108.800 0.010 0.000 2.559 236 G HA2 0.345 4.305 3.960 -0.000 0.000 0.235 236 G HA3 0.345 4.305 3.960 -0.000 0.000 0.235 236 G C 0.478 175.383 174.900 0.008 0.000 1.266 236 G CA 0.642 45.747 45.100 0.008 0.000 0.847 236 G HN 0.401 nan 8.290 nan 0.000 0.583 237 G N 0.000 108.804 108.800 0.007 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.104 45.100 0.007 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925