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 3gjf_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFS TYQMSWVRQA PGKGLEWVSG DATA SEQUENCE IVSSGGSTAY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcAGEL DATA SEQUENCE LPYYGMDVWG QGTTVTVSSA STKGPSVFPL APSSKSTSGG TAALGcLVKD DATA SEQUENCE YFPEPVTVSW NSGALTSGVH TFPAVLQSSG LYSLSSVVTV PSSSLGTQTY DATA SEQUENCE IcNVNHKPSN TKVDKKVEPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.632 176.600 0.053 0.000 1.382 1 E CA 0.000 56.419 56.400 0.032 0.000 0.976 1 E CB 0.000 29.719 29.700 0.031 0.000 0.812 2 V N 2.806 122.753 119.914 0.055 0.000 2.521 2 V HA 0.204 4.323 4.120 -0.000 0.000 0.286 2 V C -0.166 175.967 176.094 0.066 0.000 1.034 2 V CA 0.730 63.077 62.300 0.079 0.000 1.045 2 V CB 0.841 32.646 31.823 -0.031 0.000 0.974 2 V HN 0.242 nan 8.190 nan 0.000 0.480 3 Q N 5.140 125.018 119.800 0.129 0.000 2.309 3 Q HA 0.638 4.978 4.340 -0.000 0.000 0.273 3 Q C -2.140 173.932 176.000 0.120 0.000 1.040 3 Q CA -0.755 55.101 55.803 0.088 0.000 0.834 3 Q CB 2.165 30.934 28.738 0.051 0.000 1.345 3 Q HN 0.686 nan 8.270 nan 0.000 0.414 4 L N 3.953 125.222 121.223 0.077 0.000 2.381 4 L HA 0.597 4.937 4.340 -0.000 0.000 0.274 4 L C -1.356 175.534 176.870 0.033 0.000 0.988 4 L CA -0.975 53.894 54.840 0.048 0.000 0.824 4 L CB 2.016 44.097 42.059 0.037 0.000 1.263 4 L HN 0.591 nan 8.230 nan 0.000 0.410 5 L N 3.229 124.450 121.223 -0.004 0.000 2.415 5 L HA 0.487 4.827 4.340 -0.000 0.000 0.268 5 L C -0.530 176.348 176.870 0.013 0.000 0.984 5 L CA -0.137 54.710 54.840 0.012 0.000 0.853 5 L CB 1.577 43.634 42.059 -0.002 0.000 1.215 5 L HN 0.439 nan 8.230 nan 0.000 0.419 6 E N 2.163 122.400 120.200 0.060 0.000 2.349 6 E HA 0.746 5.096 4.350 -0.000 0.000 0.265 6 E C -0.375 176.273 176.600 0.079 0.000 1.064 6 E CA -0.099 56.372 56.400 0.118 0.000 0.886 6 E CB 1.245 31.067 29.700 0.203 0.000 1.036 6 E HN 0.697 nan 8.360 nan 0.000 0.413 7 S N -0.395 115.354 115.700 0.082 0.000 2.688 7 S HA 0.740 5.210 4.470 -0.000 0.000 0.275 7 S C 0.630 175.233 174.600 0.005 0.000 1.175 7 S CA -0.456 57.761 58.200 0.028 0.000 0.818 7 S CB 1.493 64.700 63.200 0.010 0.000 1.157 7 S HN 0.951 nan 8.310 nan 0.000 0.482 8 G N -0.462 108.318 108.800 -0.033 0.000 2.213 8 G HA2 0.014 3.974 3.960 -0.000 0.000 0.226 8 G HA3 0.014 3.974 3.960 -0.000 0.000 0.226 8 G C 0.653 175.485 174.900 -0.114 0.000 0.992 8 G CA 0.083 45.141 45.100 -0.070 0.000 0.632 8 G HN 1.638 nan 8.290 nan 0.000 0.511 9 G N 0.219 108.957 108.800 -0.103 0.000 2.432 9 G HA2 0.663 4.623 3.960 -0.000 0.000 0.239 9 G HA3 0.663 4.623 3.960 -0.000 0.000 0.239 9 G C 0.573 175.409 174.900 -0.107 0.000 1.291 9 G CA 1.024 46.051 45.100 -0.122 0.000 0.863 9 G HN 1.584 nan 8.290 nan 0.000 0.560 10 G N 0.171 108.903 108.800 -0.114 0.000 2.428 10 G HA2 0.494 4.454 3.960 -0.000 0.000 0.305 10 G HA3 0.494 4.454 3.960 -0.000 0.000 0.305 10 G C -1.572 173.274 174.900 -0.089 0.000 1.260 10 G CA -0.750 44.288 45.100 -0.102 0.000 0.853 10 G HN 1.039 nan 8.290 nan 0.000 0.480 11 L N 0.552 121.728 121.223 -0.078 0.000 2.312 11 L HA 0.842 5.182 4.340 -0.000 0.000 0.281 11 L C -0.254 176.606 176.870 -0.017 0.000 1.070 11 L CA -0.657 54.159 54.840 -0.040 0.000 0.805 11 L CB 1.350 43.392 42.059 -0.028 0.000 1.174 11 L HN 0.828 nan 8.230 nan 0.000 0.434 12 V N 5.193 125.111 119.914 0.007 0.000 2.932 12 V HA 0.427 4.547 4.120 -0.000 0.000 0.307 12 V C -0.652 175.463 176.094 0.035 0.000 1.147 12 V CA -0.584 61.718 62.300 0.003 0.000 0.951 12 V CB 2.326 34.128 31.823 -0.034 0.000 1.031 12 V HN 0.923 nan 8.190 nan 0.000 0.426 13 Q N 5.304 125.124 119.800 0.033 0.000 2.394 13 Q HA 0.350 4.690 4.340 -0.000 0.000 0.248 13 Q C -2.385 173.637 176.000 0.037 0.000 0.992 13 Q CA -1.513 54.315 55.803 0.043 0.000 0.888 13 Q CB 0.800 29.558 28.738 0.032 0.000 1.257 13 Q HN 0.535 nan 8.270 nan 0.000 0.462 14 P HA -0.092 nan 4.420 nan 0.000 0.262 14 P C 0.449 177.767 177.300 0.030 0.000 1.182 14 P CA 1.189 64.313 63.100 0.041 0.000 0.761 14 P CB 0.337 32.062 31.700 0.041 0.000 0.795 15 G N 1.692 110.511 108.800 0.031 0.000 2.217 15 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.246 15 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.246 15 G C 0.649 175.557 174.900 0.013 0.000 0.990 15 G CA -0.072 45.041 45.100 0.022 0.000 0.627 15 G HN 0.887 nan 8.290 nan 0.000 0.522 16 G N -0.456 108.349 108.800 0.008 0.000 2.563 16 G HA2 0.613 4.573 3.960 -0.000 0.000 0.283 16 G HA3 0.613 4.573 3.960 -0.000 0.000 0.283 16 G C -0.047 174.836 174.900 -0.028 0.000 1.309 16 G CA 0.748 45.842 45.100 -0.010 0.000 1.022 16 G HN 1.025 nan 8.290 nan 0.000 0.501 17 S N -1.534 114.132 115.700 -0.055 0.000 2.569 17 S HA 0.707 5.176 4.470 -0.000 0.000 0.280 17 S C -1.446 173.076 174.600 -0.130 0.000 1.111 17 S CA -0.385 57.758 58.200 -0.095 0.000 0.887 17 S CB 1.920 65.071 63.200 -0.083 0.000 1.095 17 S HN 0.474 nan 8.310 nan 0.000 0.476 18 L N 1.710 122.814 121.223 -0.197 0.000 2.506 18 L HA 0.591 4.930 4.340 -0.000 0.000 0.257 18 L C -0.863 175.846 176.870 -0.268 0.000 0.964 18 L CA -0.368 54.341 54.840 -0.219 0.000 0.836 18 L CB 2.117 44.019 42.059 -0.262 0.000 1.384 18 L HN 0.742 nan 8.230 nan 0.000 0.410 19 R N 3.432 123.804 120.500 -0.213 0.000 2.387 19 R HA 0.787 5.127 4.340 -0.000 0.000 0.314 19 R C -1.585 174.600 176.300 -0.191 0.000 0.958 19 R CA -0.541 55.439 56.100 -0.201 0.000 0.846 19 R CB 0.945 31.176 30.300 -0.116 0.000 1.147 19 R HN 0.669 nan 8.270 nan 0.000 0.447 20 L N 2.465 123.519 121.223 -0.281 0.000 2.360 20 L HA 0.529 4.868 4.340 -0.000 0.000 0.271 20 L C -0.159 176.733 176.870 0.037 0.000 1.057 20 L CA -0.810 53.891 54.840 -0.231 0.000 0.803 20 L CB 2.014 43.703 42.059 -0.617 0.000 1.207 20 L HN 0.670 nan 8.230 nan 0.000 0.445 21 S N 0.190 115.977 115.700 0.144 0.000 2.568 21 S HA 0.535 5.005 4.470 -0.000 0.000 0.293 21 S C -1.248 173.458 174.600 0.177 0.000 1.089 21 S CA -0.580 57.704 58.200 0.140 0.000 0.945 21 S CB 2.186 65.428 63.200 0.070 0.000 1.077 21 S HN 0.716 nan 8.310 nan 0.000 0.485 22 c N 2.731 121.330 118.600 -0.002 0.000 2.522 22 c HA 0.789 5.359 4.570 -0.000 0.000 0.344 22 c C -0.133 173.813 174.090 -0.241 0.000 1.104 22 c CA -0.439 55.842 56.329 -0.081 0.000 1.317 22 c CB -0.964 41.424 42.510 -0.203 0.000 1.896 22 c HN 0.972 nan 8.230 nan 0.000 0.443 23 A N 4.770 127.471 122.820 -0.198 0.000 2.276 23 A HA 0.770 5.089 4.320 -0.000 0.000 0.300 23 A C 0.334 177.757 177.584 -0.269 0.000 1.235 23 A CA 0.179 52.054 52.037 -0.269 0.000 0.867 23 A CB 0.474 19.371 19.000 -0.173 0.000 1.137 23 A HN 1.813 nan 8.150 nan 0.000 0.527 24 A N 2.802 125.352 122.820 -0.450 0.000 2.301 24 A HA 0.763 5.083 4.320 -0.000 0.000 0.312 24 A C 0.335 177.718 177.584 -0.335 0.000 1.182 24 A CA 0.112 51.930 52.037 -0.364 0.000 0.826 24 A CB 0.480 19.102 19.000 -0.630 0.000 1.134 24 A HN 1.883 nan 8.150 nan 0.000 0.501 25 S N 0.601 116.214 115.700 -0.144 0.000 2.546 25 S HA 0.711 5.181 4.470 -0.000 0.000 0.274 25 S C 0.403 175.012 174.600 0.015 0.000 1.121 25 S CA 0.044 58.172 58.200 -0.120 0.000 0.887 25 S CB 1.321 64.477 63.200 -0.075 0.000 1.094 25 S HN 2.590 nan 8.310 nan 0.000 0.474 26 G N 0.706 109.496 108.800 -0.016 0.000 2.143 26 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.249 26 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.249 26 G C -0.236 174.775 174.900 0.186 0.000 0.981 26 G CA 0.550 45.695 45.100 0.076 0.000 0.665 26 G HN 1.914 nan 8.290 nan 0.000 0.528 27 F N -2.678 117.225 119.950 -0.078 0.000 2.711 27 F HA 0.739 5.265 4.527 -0.001 0.000 0.313 27 F C -0.010 175.755 175.800 -0.058 0.000 1.141 27 F CA -0.874 57.068 58.000 -0.096 0.000 0.941 27 F CB 0.675 39.540 39.000 -0.225 0.000 1.349 27 F HN -0.056 nan 8.300 nan 0.000 0.464 28 T N 2.975 117.529 114.554 -0.001 0.000 3.414 28 T HA 0.084 4.434 4.350 -0.000 0.000 0.304 28 T C 0.668 175.314 174.700 -0.089 0.000 1.241 28 T CA -0.082 61.993 62.100 -0.042 0.000 1.076 28 T CB -0.679 68.234 68.868 0.076 0.000 1.134 28 T HN 0.586 nan 8.240 nan 0.000 0.759 29 F N 3.235 122.805 119.950 -0.633 0.000 2.147 29 F HA -0.246 4.281 4.527 -0.001 0.000 0.301 29 F C 2.420 178.154 175.800 -0.110 0.000 1.084 29 F CA 1.989 59.643 58.000 -0.576 0.000 1.268 29 F CB -0.343 38.265 39.000 -0.653 0.000 1.009 29 F HN 0.523 nan 8.300 nan 0.000 0.486 30 S N -1.337 114.299 115.700 -0.108 0.000 2.500 30 S HA -0.161 4.309 4.470 -0.000 0.000 0.239 30 S C 1.716 176.262 174.600 -0.091 0.000 0.989 30 S CA 1.208 59.330 58.200 -0.130 0.000 0.951 30 S CB -1.357 61.834 63.200 -0.016 0.000 0.759 30 S HN 0.621 nan 8.310 nan 0.000 0.523 31 T N -3.034 111.535 114.554 0.024 0.000 3.040 31 T HA 0.308 4.658 4.350 -0.000 0.000 0.250 31 T C -0.068 174.654 174.700 0.037 0.000 1.058 31 T CA -0.477 61.651 62.100 0.046 0.000 0.988 31 T CB -0.408 68.510 68.868 0.083 0.000 0.993 31 T HN 0.307 nan 8.240 nan 0.000 0.519 32 Y N 2.919 123.125 120.300 -0.156 0.000 2.323 32 Y HA 0.496 5.046 4.550 -0.001 0.000 0.331 32 Y C 0.350 176.121 175.900 -0.216 0.000 1.092 32 Y CA -1.666 56.350 58.100 -0.140 0.000 1.150 32 Y CB 0.957 39.414 38.460 -0.005 0.000 1.200 32 Y HN 0.110 nan 8.280 nan 0.000 0.472 33 Q N 3.808 123.551 119.800 -0.096 0.000 2.297 33 Q HA 0.242 4.582 4.340 -0.000 0.000 0.267 33 Q C -0.536 175.437 176.000 -0.046 0.000 1.006 33 Q CA 0.103 55.851 55.803 -0.092 0.000 0.896 33 Q CB 0.660 29.330 28.738 -0.113 0.000 1.186 33 Q HN 0.515 nan 8.270 nan 0.000 0.392 34 M N 1.148 120.710 119.600 -0.062 0.000 2.508 34 M HA 0.499 4.978 4.480 -0.000 0.000 0.327 34 M C -0.252 176.010 176.300 -0.063 0.000 1.160 34 M CA -0.503 54.750 55.300 -0.078 0.000 0.980 34 M CB 1.870 34.412 32.600 -0.097 0.000 1.693 34 M HN 0.460 nan 8.290 nan 0.000 0.452 35 S N 0.637 116.251 115.700 -0.144 0.000 2.632 35 S HA 0.699 5.169 4.470 -0.000 0.000 0.289 35 S C -1.802 172.602 174.600 -0.327 0.000 1.115 35 S CA -0.671 57.467 58.200 -0.104 0.000 0.889 35 S CB 1.649 64.940 63.200 0.152 0.000 1.116 35 S HN 0.619 nan 8.310 nan 0.000 0.486 36 W N 1.095 122.303 121.300 -0.153 0.000 2.573 36 W HA 0.701 5.362 4.660 0.001 0.000 0.326 36 W C -0.973 175.484 176.519 -0.104 0.000 1.049 36 W CA -0.481 56.833 57.345 -0.053 0.000 1.220 36 W CB 1.372 30.855 29.460 0.038 0.000 1.373 36 W HN 0.296 nan 8.180 nan 0.000 0.507 37 V N 4.279 124.376 119.914 0.305 0.000 2.709 37 V HA 0.588 4.708 4.120 -0.000 0.000 0.308 37 V C -0.210 176.073 176.094 0.314 0.000 1.062 37 V CA -1.270 61.209 62.300 0.297 0.000 0.901 37 V CB 1.794 33.865 31.823 0.413 0.000 1.003 37 V HN 0.609 nan 8.190 nan 0.000 0.425 38 R N 3.261 123.825 120.500 0.105 0.000 2.892 38 R HA 0.864 5.204 4.340 -0.000 0.000 0.265 38 R C -1.053 175.270 176.300 0.039 0.000 1.025 38 R CA -0.970 55.038 56.100 -0.153 0.000 0.982 38 R CB 2.300 32.113 30.300 -0.811 0.000 1.185 38 R HN 0.626 nan 8.270 nan 0.000 0.484 39 Q N 1.298 121.108 119.800 0.016 0.000 2.309 39 Q HA 0.443 4.782 4.340 -0.000 0.000 0.254 39 Q C -1.595 174.436 176.000 0.052 0.000 0.938 39 Q CA -0.489 55.372 55.803 0.096 0.000 0.789 39 Q CB 2.209 31.080 28.738 0.221 0.000 1.313 39 Q HN 0.862 nan 8.270 nan 0.000 0.438 40 A N 4.810 127.660 122.820 0.051 0.000 2.407 40 A HA 0.571 4.891 4.320 -0.000 0.000 0.248 40 A C -2.267 175.360 177.584 0.072 0.000 1.082 40 A CA -1.114 50.960 52.037 0.061 0.000 0.785 40 A CB -0.106 18.933 19.000 0.064 0.000 1.020 40 A HN 0.593 nan 8.150 nan 0.000 0.489 41 P HA 0.167 nan 4.420 nan 0.000 0.264 41 P C 0.904 178.249 177.300 0.075 0.000 1.193 41 P CA 1.595 64.744 63.100 0.081 0.000 0.763 41 P CB 0.505 32.262 31.700 0.095 0.000 0.810 42 G N 1.578 110.420 108.800 0.071 0.000 2.175 42 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.265 42 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.265 42 G C 0.252 175.185 174.900 0.056 0.000 0.979 42 G CA 0.320 45.456 45.100 0.061 0.000 0.663 42 G HN 0.555 nan 8.290 nan 0.000 0.533 43 K N -0.133 120.304 120.400 0.061 0.000 2.312 43 K HA 0.727 5.047 4.320 -0.000 0.000 0.236 43 K C 0.914 177.550 176.600 0.060 0.000 1.079 43 K CA -0.077 56.244 56.287 0.057 0.000 0.900 43 K CB 0.662 33.198 32.500 0.059 0.000 1.297 43 K HN 0.317 nan 8.250 nan 0.000 0.498 44 G N 0.066 108.902 108.800 0.059 0.000 2.557 44 G HA2 0.450 4.410 3.960 -0.000 0.000 0.292 44 G HA3 0.450 4.410 3.960 -0.000 0.000 0.292 44 G C -0.308 174.643 174.900 0.084 0.000 1.237 44 G CA -0.762 44.375 45.100 0.061 0.000 0.978 44 G HN 0.297 nan 8.290 nan 0.000 0.498 45 L N 0.024 121.303 121.223 0.093 0.000 2.416 45 L HA 0.323 4.663 4.340 -0.000 0.000 0.272 45 L C 0.437 177.403 176.870 0.161 0.000 1.161 45 L CA 0.136 55.061 54.840 0.142 0.000 0.845 45 L CB 0.891 43.036 42.059 0.144 0.000 1.119 45 L HN 0.550 nan 8.230 nan 0.000 0.464 46 E N 2.712 123.022 120.200 0.184 0.000 2.241 46 E HA 0.133 4.482 4.350 -0.000 0.000 0.263 46 E C -1.484 175.277 176.600 0.269 0.000 0.882 46 E CA -0.800 55.721 56.400 0.201 0.000 0.769 46 E CB 1.224 31.002 29.700 0.131 0.000 1.185 46 E HN 0.473 nan 8.360 nan 0.000 0.415 47 W N 5.368 126.747 121.300 0.133 0.000 2.216 47 W HA 0.172 4.832 4.660 0.000 0.000 0.326 47 W C -0.227 176.388 176.519 0.160 0.000 1.319 47 W CA 0.057 57.491 57.345 0.148 0.000 1.213 47 W CB 1.012 30.542 29.460 0.118 0.000 1.171 47 W HN 0.405 nan 8.180 nan 0.000 0.557 48 V N 3.556 123.198 119.914 -0.453 0.000 2.911 48 V HA 0.192 4.312 4.120 -0.000 0.000 0.237 48 V C 0.363 176.038 176.094 -0.697 0.000 1.156 48 V CA 1.152 63.282 62.300 -0.284 0.000 1.180 48 V CB 0.042 31.914 31.823 0.082 0.000 0.932 48 V HN 0.627 nan 8.190 nan 0.000 0.483 49 S N -1.344 113.631 115.700 -1.208 0.000 2.595 49 S HA 0.734 5.204 4.470 -0.000 0.000 0.270 49 S C -0.638 173.548 174.600 -0.690 0.000 1.145 49 S CA -0.090 57.490 58.200 -1.033 0.000 0.825 49 S CB 1.646 64.627 63.200 -0.365 0.000 1.107 49 S HN 0.735 nan 8.310 nan 0.000 0.461 50 G N -0.175 108.479 108.800 -0.243 0.000 2.690 50 G HA2 0.746 4.706 3.960 -0.000 0.000 0.293 50 G HA3 0.746 4.706 3.960 -0.000 0.000 0.293 50 G C -1.923 172.992 174.900 0.024 0.000 1.399 50 G CA -0.771 44.405 45.100 0.127 0.000 0.890 50 G HN 1.146 nan 8.290 nan 0.000 0.485 51 I N 1.310 121.901 120.570 0.035 0.000 2.656 51 I HA 0.490 4.659 4.170 -0.000 0.000 0.292 51 I C 0.291 176.401 176.117 -0.011 0.000 1.144 51 I CA -1.153 60.155 61.300 0.013 0.000 1.038 51 I CB 2.024 40.046 38.000 0.036 0.000 1.244 51 I HN 0.631 nan 8.210 nan 0.000 0.420 52 V N 3.785 123.689 119.914 -0.016 0.000 3.139 52 V HA 0.141 4.260 4.120 -0.000 0.000 0.307 52 V C 1.321 177.369 176.094 -0.077 0.000 1.095 52 V CA 0.746 63.016 62.300 -0.050 0.000 1.160 52 V CB 1.074 32.873 31.823 -0.040 0.000 1.003 52 V HN 1.005 nan 8.190 nan 0.000 0.489 53 S N 1.695 117.332 115.700 -0.105 0.000 2.387 53 S HA -0.219 4.251 4.470 -0.000 0.000 0.230 53 S C 1.679 176.210 174.600 -0.115 0.000 1.035 53 S CA 1.671 59.788 58.200 -0.138 0.000 1.014 53 S CB -1.174 61.955 63.200 -0.117 0.000 0.836 53 S HN 1.589 nan 8.310 nan 0.000 0.466 54 S N 0.773 116.433 115.700 -0.066 0.000 2.558 54 S HA 0.519 4.989 4.470 -0.000 0.000 0.217 54 S C 1.203 175.797 174.600 -0.011 0.000 0.975 54 S CA 0.048 58.226 58.200 -0.036 0.000 0.912 54 S CB -0.744 62.442 63.200 -0.023 0.000 0.776 54 S HN 1.521 nan 8.310 nan 0.000 0.526 55 G N 0.110 108.904 108.800 -0.010 0.000 2.685 55 G HA2 0.356 4.316 3.960 -0.000 0.000 0.387 55 G HA3 0.356 4.316 3.960 -0.000 0.000 0.387 55 G C 0.509 175.429 174.900 0.033 0.000 1.324 55 G CA -0.233 44.883 45.100 0.027 0.000 0.878 55 G HN 1.639 nan 8.290 nan 0.000 0.527 56 G N -0.932 107.900 108.800 0.054 0.000 4.951 56 G HA2 0.026 3.986 3.960 -0.000 0.000 0.295 56 G HA3 0.026 3.986 3.960 -0.000 0.000 0.295 56 G C 1.308 176.244 174.900 0.060 0.000 1.540 56 G CA 1.631 46.763 45.100 0.053 0.000 1.044 56 G HN 2.549 nan 8.290 nan 0.000 0.731 57 S N 2.177 117.904 115.700 0.045 0.000 2.510 57 S HA 0.582 5.051 4.470 -0.000 0.000 0.279 57 S C 0.466 175.095 174.600 0.048 0.000 1.284 57 S CA 1.192 59.423 58.200 0.051 0.000 1.059 57 S CB 0.274 63.497 63.200 0.038 0.000 0.901 57 S HN 1.744 nan 8.310 nan 0.000 0.491 58 T N 1.486 116.077 114.554 0.062 0.000 2.887 58 T HA 0.902 5.252 4.350 -0.000 0.000 0.292 58 T C -0.621 174.078 174.700 -0.003 0.000 1.087 58 T CA -0.604 61.493 62.100 -0.004 0.000 1.009 58 T CB 1.510 70.375 68.868 -0.004 0.000 1.203 58 T HN 1.148 nan 8.240 nan 0.000 0.518 59 A N 0.398 123.116 122.820 -0.170 0.000 2.604 59 A HA 0.775 5.095 4.320 -0.000 0.000 0.295 59 A C -2.194 175.207 177.584 -0.305 0.000 1.067 59 A CA -0.997 51.045 52.037 0.009 0.000 0.683 59 A CB 1.128 20.290 19.000 0.270 0.000 1.281 59 A HN 0.824 nan 8.150 nan 0.000 0.407 60 Y N -0.170 120.286 120.300 0.261 0.000 2.553 60 Y HA 0.642 5.192 4.550 0.000 0.000 0.347 60 Y C 0.628 176.669 175.900 0.236 0.000 1.019 60 Y CA -0.183 57.981 58.100 0.106 0.000 1.032 60 Y CB 2.193 40.686 38.460 0.055 0.000 1.284 60 Y HN 1.049 nan 8.280 nan 0.000 0.466 61 A N 1.309 124.306 122.820 0.295 0.000 2.445 61 A HA 0.070 4.390 4.320 -0.000 0.000 0.242 61 A C 1.186 178.874 177.584 0.172 0.000 1.075 61 A CA 0.014 52.234 52.037 0.306 0.000 0.777 61 A CB 0.108 19.245 19.000 0.229 0.000 1.013 61 A HN 0.985 nan 8.150 nan 0.000 0.493 62 D N 1.200 121.688 120.400 0.146 0.000 2.149 62 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 62 D C 2.183 178.490 176.300 0.012 0.000 1.001 62 D CA 2.163 56.209 54.000 0.076 0.000 0.849 62 D CB 0.042 40.882 40.800 0.068 0.000 0.939 62 D HN 0.739 nan 8.370 nan 0.000 0.449 63 S N -0.057 115.644 115.700 0.001 0.000 2.469 63 S HA -0.128 4.342 4.470 -0.000 0.000 0.238 63 S C 1.900 176.391 174.600 -0.182 0.000 0.998 63 S CA 1.301 59.467 58.200 -0.057 0.000 0.957 63 S CB -0.093 63.091 63.200 -0.025 0.000 0.764 63 S HN 0.253 nan 8.310 nan 0.000 0.514 64 V N -3.553 116.211 119.914 -0.249 0.000 3.398 64 V HA 0.434 4.554 4.120 -0.000 0.000 0.298 64 V C 0.110 175.981 176.094 -0.371 0.000 1.496 64 V CA -0.823 61.146 62.300 -0.552 0.000 1.044 64 V CB -0.551 30.652 31.823 -1.033 0.000 0.880 64 V HN 0.136 nan 8.190 nan 0.000 0.443 65 K N 1.835 122.124 120.400 -0.184 0.000 2.511 65 K HA 0.377 4.697 4.320 -0.000 0.000 0.280 65 K C 1.373 177.862 176.600 -0.184 0.000 1.008 65 K CA 1.219 57.403 56.287 -0.172 0.000 1.050 65 K CB 0.367 32.837 32.500 -0.050 0.000 0.889 65 K HN 0.774 nan 8.250 nan 0.000 0.484 66 G N 2.795 111.456 108.800 -0.232 0.000 2.234 66 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 66 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 66 G C 0.875 175.709 174.900 -0.109 0.000 0.987 66 G CA 0.476 45.487 45.100 -0.148 0.000 0.625 66 G HN 0.693 nan 8.290 nan 0.000 0.532 67 R N -1.409 119.025 120.500 -0.109 0.000 2.257 67 R HA 0.372 4.712 4.340 -0.000 0.000 0.195 67 R C 0.205 176.674 176.300 0.281 0.000 0.921 67 R CA 0.233 56.362 56.100 0.049 0.000 1.069 67 R CB 0.370 30.686 30.300 0.027 0.000 1.115 67 R HN 0.259 nan 8.270 nan 0.000 0.571 68 F N 0.925 120.772 119.950 -0.173 0.000 2.458 68 F HA 0.423 4.950 4.527 -0.001 0.000 0.330 68 F C 0.202 175.912 175.800 -0.149 0.000 1.082 68 F CA -1.166 56.765 58.000 -0.115 0.000 0.995 68 F CB 1.915 40.915 39.000 0.000 0.000 1.170 68 F HN -0.301 nan 8.300 nan 0.000 0.478 69 T N 4.096 118.760 114.554 0.184 0.000 2.881 69 T HA 0.471 4.821 4.350 -0.000 0.000 0.291 69 T C -0.529 174.350 174.700 0.299 0.000 0.990 69 T CA -0.396 61.855 62.100 0.252 0.000 0.976 69 T CB 1.503 70.436 68.868 0.109 0.000 0.970 69 T HN 0.502 nan 8.240 nan 0.000 0.438 70 I N 3.535 124.362 120.570 0.429 0.000 2.428 70 I HA 0.702 4.872 4.170 -0.000 0.000 0.296 70 I C -0.051 176.225 176.117 0.266 0.000 0.985 70 I CA 0.093 61.575 61.300 0.303 0.000 1.260 70 I CB 0.813 38.950 38.000 0.229 0.000 1.389 70 I HN 0.826 nan 8.210 nan 0.000 0.484 71 S N 6.869 122.754 115.700 0.309 0.000 2.615 71 S HA 0.720 5.190 4.470 -0.000 0.000 0.269 71 S C -1.082 173.745 174.600 0.379 0.000 1.161 71 S CA -1.067 57.303 58.200 0.285 0.000 0.817 71 S CB 2.064 65.398 63.200 0.224 0.000 1.131 71 S HN 0.900 nan 8.310 nan 0.000 0.467 72 R N -0.196 120.505 120.500 0.334 0.000 2.739 72 R HA 0.728 5.067 4.340 -0.000 0.000 0.271 72 R C -2.356 174.148 176.300 0.340 0.000 1.010 72 R CA -0.748 55.563 56.100 0.351 0.000 0.897 72 R CB 1.566 32.027 30.300 0.267 0.000 1.236 72 R HN 0.766 nan 8.270 nan 0.000 0.466 73 D N 1.792 122.398 120.400 0.342 0.000 2.686 73 D HA 0.153 4.793 4.640 -0.000 0.000 0.249 73 D C -0.558 175.877 176.300 0.225 0.000 1.260 73 D CA -0.738 53.414 54.000 0.253 0.000 0.910 73 D CB 1.437 42.370 40.800 0.223 0.000 1.323 73 D HN 0.499 nan 8.370 nan 0.000 0.561 74 N N 0.947 119.779 118.700 0.219 0.000 2.364 74 N HA -0.162 4.577 4.740 -0.000 0.000 0.183 74 N C 1.743 177.326 175.510 0.121 0.000 1.022 74 N CA 1.311 54.501 53.050 0.233 0.000 0.883 74 N CB -0.066 38.500 38.487 0.132 0.000 0.965 74 N HN 0.643 nan 8.380 nan 0.000 0.438 75 S N 0.301 116.047 115.700 0.078 0.000 2.406 75 S HA 0.011 4.480 4.470 -0.000 0.000 0.228 75 S C 1.417 176.021 174.600 0.006 0.000 1.020 75 S CA 0.721 58.943 58.200 0.036 0.000 0.965 75 S CB -0.043 63.177 63.200 0.034 0.000 0.798 75 S HN 0.217 nan 8.310 nan 0.000 0.488 76 K N 1.054 121.457 120.400 0.005 0.000 2.372 76 K HA 0.269 4.589 4.320 -0.000 0.000 0.200 76 K C -0.299 176.194 176.600 -0.177 0.000 1.022 76 K CA -0.121 56.136 56.287 -0.050 0.000 1.125 76 K CB -0.235 32.265 32.500 0.000 0.000 0.855 76 K HN 0.439 nan 8.250 nan 0.000 0.524 77 N N 1.822 120.389 118.700 -0.220 0.000 2.714 77 N HA -0.152 4.588 4.740 -0.000 0.000 0.252 77 N C -1.161 173.736 175.510 -1.020 0.000 1.014 77 N CA 0.484 53.155 53.050 -0.631 0.000 0.735 77 N CB -0.587 37.593 38.487 -0.512 0.000 0.924 77 N HN 0.119 nan 8.380 nan 0.000 0.540 78 T N 0.660 114.786 114.554 -0.713 0.000 2.876 78 T HA 0.579 4.929 4.350 -0.000 0.000 0.289 78 T C -0.531 173.887 174.700 -0.471 0.000 1.014 78 T CA -0.579 61.132 62.100 -0.647 0.000 0.986 78 T CB 2.481 71.036 68.868 -0.521 0.000 1.021 78 T HN 0.159 nan 8.240 nan 0.000 0.458 79 L N 2.885 123.862 121.223 -0.410 0.000 2.334 79 L HA 0.754 5.094 4.340 -0.000 0.000 0.273 79 L C -1.805 174.964 176.870 -0.168 0.000 1.013 79 L CA -0.558 54.234 54.840 -0.080 0.000 0.816 79 L CB 1.040 43.133 42.059 0.055 0.000 1.278 79 L HN 0.631 nan 8.230 nan 0.000 0.431 80 Y N 3.961 124.491 120.300 0.384 0.000 2.536 80 Y HA 0.697 5.247 4.550 -0.000 0.000 0.347 80 Y C -0.996 175.069 175.900 0.275 0.000 1.000 80 Y CA -0.836 57.446 58.100 0.303 0.000 1.051 80 Y CB 2.004 40.541 38.460 0.128 0.000 1.259 80 Y HN 0.475 nan 8.280 nan 0.000 0.468 81 L N 2.806 124.034 121.223 0.008 0.000 2.406 81 L HA 0.494 4.834 4.340 -0.000 0.000 0.270 81 L C -1.072 175.583 176.870 -0.358 0.000 0.982 81 L CA -0.651 53.955 54.840 -0.391 0.000 0.843 81 L CB 1.542 42.824 42.059 -1.295 0.000 1.225 81 L HN 0.675 nan 8.230 nan 0.000 0.412 82 Q N 5.153 124.826 119.800 -0.211 0.000 2.296 82 Q HA 0.598 4.938 4.340 -0.000 0.000 0.257 82 Q C -1.447 174.343 176.000 -0.350 0.000 0.942 82 Q CA 0.249 55.913 55.803 -0.232 0.000 0.939 82 Q CB 1.070 29.738 28.738 -0.117 0.000 1.198 82 Q HN 0.673 nan 8.270 nan 0.000 0.429 83 M N 4.197 123.504 119.600 -0.489 0.000 2.167 83 M HA 0.485 4.965 4.480 -0.000 0.000 0.333 83 M C -0.767 175.384 176.300 -0.249 0.000 1.030 83 M CA -0.742 54.150 55.300 -0.680 0.000 0.963 83 M CB 1.524 33.429 32.600 -1.158 0.000 1.589 83 M HN 0.566 nan 8.290 nan 0.000 0.431 84 N N 0.370 119.063 118.700 -0.013 0.000 2.525 84 N HA 0.418 5.157 4.740 -0.000 0.000 0.288 84 N C -0.305 175.270 175.510 0.108 0.000 1.242 84 N CA -0.458 52.609 53.050 0.029 0.000 0.905 84 N CB 1.597 40.096 38.487 0.019 0.000 1.258 84 N HN 0.671 nan 8.380 nan 0.000 0.551 85 S N -0.264 115.470 115.700 0.057 0.000 3.477 85 S HA -0.187 4.283 4.470 -0.000 0.000 0.371 85 S C 0.236 174.892 174.600 0.092 0.000 0.965 85 S CA 0.197 58.432 58.200 0.059 0.000 1.239 85 S CB -1.658 61.567 63.200 0.043 0.000 0.918 85 S HN 0.358 nan 8.310 nan 0.000 0.498 86 L N 0.888 122.165 121.223 0.089 0.000 2.461 86 L HA 0.307 4.647 4.340 -0.000 0.000 0.272 86 L C 1.094 178.019 176.870 0.092 0.000 1.197 86 L CA 0.393 55.304 54.840 0.118 0.000 0.836 86 L CB 0.387 42.485 42.059 0.066 0.000 1.105 86 L HN 0.329 nan 8.230 nan 0.000 0.477 87 R N 1.283 121.849 120.500 0.110 0.000 2.854 87 R HA 0.485 4.824 4.340 -0.000 0.000 0.271 87 R C 0.655 177.013 176.300 0.097 0.000 0.996 87 R CA -0.457 55.694 56.100 0.085 0.000 0.961 87 R CB 1.488 31.830 30.300 0.070 0.000 1.182 87 R HN 0.715 nan 8.270 nan 0.000 0.479 88 A N 1.338 124.206 122.820 0.081 0.000 1.948 88 A HA -0.200 4.119 4.320 -0.000 0.000 0.220 88 A C 1.297 178.941 177.584 0.101 0.000 1.177 88 A CA 1.684 53.775 52.037 0.089 0.000 0.636 88 A CB -0.312 18.732 19.000 0.073 0.000 0.815 88 A HN 0.759 nan 8.150 nan 0.000 0.449 89 E N 0.555 120.810 120.200 0.091 0.000 2.478 89 E HA -0.039 4.311 4.350 -0.000 0.000 0.198 89 E C 0.657 177.332 176.600 0.125 0.000 1.046 89 E CA 0.702 57.157 56.400 0.092 0.000 0.870 89 E CB -0.084 29.657 29.700 0.067 0.000 0.818 89 E HN 0.548 nan 8.360 nan 0.000 0.527 90 D N 0.176 120.676 120.400 0.168 0.000 2.349 90 D HA -0.022 4.618 4.640 -0.000 0.000 0.224 90 D C -0.072 176.410 176.300 0.304 0.000 1.029 90 D CA 0.410 54.576 54.000 0.277 0.000 0.879 90 D CB -0.010 41.001 40.800 0.351 0.000 0.906 90 D HN 0.029 nan 8.370 nan 0.000 0.528 91 T N 1.512 116.190 114.554 0.206 0.000 2.829 91 T HA 0.417 4.767 4.350 -0.000 0.000 0.293 91 T C 0.252 175.061 174.700 0.181 0.000 0.970 91 T CA 0.085 62.301 62.100 0.193 0.000 1.168 91 T CB 0.771 69.728 68.868 0.148 0.000 0.911 91 T HN 0.175 nan 8.240 nan 0.000 0.535 92 A N 3.072 126.022 122.820 0.216 0.000 2.489 92 A HA 0.536 4.855 4.320 -0.000 0.000 0.293 92 A C -1.010 176.661 177.584 0.145 0.000 1.004 92 A CA -0.851 51.249 52.037 0.105 0.000 0.626 92 A CB 0.631 19.578 19.000 -0.088 0.000 1.345 92 A HN 0.553 nan 8.150 nan 0.000 0.447 93 V N 1.254 121.184 119.914 0.026 0.000 2.488 93 V HA 0.322 4.442 4.120 -0.000 0.000 0.277 93 V C -0.841 175.188 176.094 -0.108 0.000 1.046 93 V CA 0.402 62.684 62.300 -0.031 0.000 0.986 93 V CB 0.215 31.942 31.823 -0.161 0.000 0.989 93 V HN 0.639 nan 8.190 nan 0.000 0.475 94 Y N 4.531 124.787 120.300 -0.073 0.000 2.335 94 Y HA 0.506 5.056 4.550 -0.000 0.000 0.339 94 Y C -0.232 175.747 175.900 0.131 0.000 0.987 94 Y CA -0.432 57.732 58.100 0.107 0.000 1.140 94 Y CB 1.136 39.656 38.460 0.100 0.000 1.173 94 Y HN 0.530 nan 8.280 nan 0.000 0.486 95 Y N 1.984 122.552 120.300 0.447 0.000 2.361 95 Y HA 0.381 4.931 4.550 0.000 0.000 0.332 95 Y C 0.234 176.211 175.900 0.128 0.000 1.101 95 Y CA -0.976 57.330 58.100 0.343 0.000 1.137 95 Y CB 1.165 39.886 38.460 0.436 0.000 1.207 95 Y HN 0.588 nan 8.280 nan 0.000 0.463 96 c N 3.388 121.966 118.600 -0.037 0.000 2.388 96 c HA 0.919 5.489 4.570 -0.000 0.000 0.362 96 c C -0.067 173.785 174.090 -0.396 0.000 1.266 96 c CA -0.204 55.764 56.329 -0.602 0.000 2.028 96 c CB -1.383 40.728 42.510 -0.665 0.000 2.440 96 c HN 0.890 nan 8.230 nan 0.000 0.547 97 A N 4.119 126.606 122.820 -0.554 0.000 2.594 97 A HA 0.907 5.227 4.320 -0.000 0.000 0.295 97 A C -0.462 176.858 177.584 -0.439 0.000 1.071 97 A CA 0.069 51.667 52.037 -0.731 0.000 0.685 97 A CB 1.292 19.326 19.000 -1.609 0.000 1.285 97 A HN 1.689 nan 8.150 nan 0.000 0.405 98 G N 0.116 108.720 108.800 -0.326 0.000 2.563 98 G HA2 0.678 4.638 3.960 -0.000 0.000 0.302 98 G HA3 0.678 4.638 3.960 -0.000 0.000 0.302 98 G C -1.151 173.782 174.900 0.055 0.000 1.301 98 G CA -0.459 44.618 45.100 -0.039 0.000 0.965 98 G HN 0.994 nan 8.290 nan 0.000 0.480 99 E N 1.040 121.261 120.200 0.035 0.000 2.266 99 E HA 0.445 4.795 4.350 -0.000 0.000 0.268 99 E C 0.173 176.442 176.600 -0.552 0.000 0.879 99 E CA -0.946 55.359 56.400 -0.158 0.000 0.762 99 E CB 2.430 32.079 29.700 -0.086 0.000 1.199 99 E HN 0.305 nan 8.360 nan 0.000 0.422 100 L N 2.879 123.529 121.223 -0.956 0.000 2.023 100 L HA 0.148 4.488 4.340 -0.000 0.000 0.205 100 L C 0.212 176.734 176.870 -0.580 0.000 1.073 100 L CA 1.564 55.741 54.840 -1.105 0.000 0.745 100 L CB -0.113 41.361 42.059 -0.975 0.000 0.900 100 L HN 0.629 nan 8.230 nan 0.000 0.435 101 L N 1.487 122.417 121.223 -0.489 0.000 2.343 101 L HA 0.389 4.728 4.340 -0.000 0.000 0.275 101 L C -2.079 174.636 176.870 -0.258 0.000 1.056 101 L CA -2.196 52.455 54.840 -0.315 0.000 0.804 101 L CB 0.850 42.771 42.059 -0.229 0.000 1.203 101 L HN 0.019 nan 8.230 nan 0.000 0.440 102 P HA -0.047 nan 4.420 nan 0.000 0.266 102 P C -0.880 176.138 177.300 -0.470 0.000 1.195 102 P CA 0.277 63.007 63.100 -0.617 0.000 0.768 102 P CB 0.245 31.320 31.700 -1.042 0.000 0.838 103 Y N -1.141 119.157 120.300 -0.005 0.000 4.798 103 Y HA -0.260 4.290 4.550 -0.001 0.000 0.237 103 Y C 1.260 177.180 175.900 0.033 0.000 1.017 103 Y CA 0.622 58.714 58.100 -0.014 0.000 2.010 103 Y CB -3.543 34.900 38.460 -0.029 0.000 1.582 103 Y HN 0.399 nan 8.280 nan 0.000 0.621 104 Y N 0.752 121.060 120.300 0.013 0.000 2.314 104 Y HA 0.413 4.963 4.550 -0.001 0.000 0.294 104 Y C 1.659 177.565 175.900 0.009 0.000 1.119 104 Y CA 1.683 59.782 58.100 -0.002 0.000 1.179 104 Y CB 0.438 38.866 38.460 -0.053 0.000 1.025 104 Y HN 0.411 nan 8.280 nan 0.000 0.541 105 G N 0.710 109.618 108.800 0.180 0.000 2.911 105 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.686 105 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.686 105 G C -1.114 173.915 174.900 0.215 0.000 1.136 105 G CA -0.590 44.594 45.100 0.141 0.000 0.764 105 G HN 0.119 nan 8.290 nan 0.000 0.626 106 M N 2.378 122.070 119.600 0.153 0.000 2.246 106 M HA 0.295 4.775 4.480 -0.000 0.000 0.350 106 M C 1.186 177.628 176.300 0.238 0.000 1.406 106 M CA 0.363 55.694 55.300 0.051 0.000 1.089 106 M CB 0.716 33.146 32.600 -0.283 0.000 1.782 106 M HN 0.647 nan 8.290 nan 0.000 0.457 107 D N 1.119 121.631 120.400 0.187 0.000 2.469 107 D HA 0.131 4.771 4.640 -0.000 0.000 0.213 107 D C -0.495 175.935 176.300 0.216 0.000 1.135 107 D CA 0.118 54.287 54.000 0.281 0.000 0.834 107 D CB 0.161 41.111 40.800 0.249 0.000 1.009 107 D HN 0.312 nan 8.370 nan 0.000 0.507 108 V N 0.986 120.909 119.914 0.016 0.000 2.448 108 V HA 0.505 4.625 4.120 -0.000 0.000 0.295 108 V C -1.122 174.880 176.094 -0.153 0.000 1.025 108 V CA -0.703 61.545 62.300 -0.086 0.000 0.859 108 V CB 1.353 32.902 31.823 -0.457 0.000 0.988 108 V HN 0.034 nan 8.190 nan 0.000 0.431 109 W N 2.005 123.249 121.300 -0.095 0.000 2.936 109 W HA 0.745 5.404 4.660 -0.001 0.000 0.338 109 W C 0.643 177.160 176.519 -0.002 0.000 1.121 109 W CA -0.354 56.959 57.345 -0.052 0.000 1.209 109 W CB 1.910 31.315 29.460 -0.092 0.000 1.420 109 W HN 0.781 nan 8.180 nan 0.000 0.516 110 G N 0.394 109.364 108.800 0.284 0.000 2.494 110 G HA2 0.310 4.270 3.960 -0.000 0.000 0.270 110 G HA3 0.310 4.270 3.960 -0.000 0.000 0.270 110 G C 0.280 175.410 174.900 0.383 0.000 1.423 110 G CA -0.322 44.931 45.100 0.255 0.000 1.055 110 G HN 0.595 nan 8.290 nan 0.000 0.536 111 Q N -1.523 118.452 119.800 0.292 0.000 2.247 111 Q HA 0.426 4.766 4.340 -0.000 0.000 0.211 111 Q C 0.790 176.898 176.000 0.180 0.000 0.861 111 Q CA 0.234 56.204 55.803 0.278 0.000 0.949 111 Q CB 0.607 29.434 28.738 0.148 0.000 1.115 111 Q HN 1.423 nan 8.270 nan 0.000 0.507 112 G N 0.590 109.432 108.800 0.070 0.000 2.692 112 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 112 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 112 G C -0.912 173.958 174.900 -0.049 0.000 1.243 112 G CA -0.186 44.766 45.100 -0.247 0.000 0.782 112 G HN 0.203 nan 8.290 nan 0.000 0.625 113 T N 0.474 115.029 114.554 0.002 0.000 2.893 113 T HA 0.733 5.083 4.350 -0.000 0.000 0.293 113 T C 0.226 174.949 174.700 0.038 0.000 1.027 113 T CA 0.362 62.477 62.100 0.025 0.000 0.988 113 T CB 1.388 70.286 68.868 0.050 0.000 1.043 113 T HN 0.989 nan 8.240 nan 0.000 0.461 114 T N 3.684 118.242 114.554 0.006 0.000 2.743 114 T HA 0.526 4.875 4.350 -0.000 0.000 0.293 114 T C -0.325 174.378 174.700 0.005 0.000 0.945 114 T CA -0.420 61.694 62.100 0.023 0.000 1.030 114 T CB 0.814 69.675 68.868 -0.011 0.000 0.912 114 T HN 0.437 nan 8.240 nan 0.000 0.483 115 V N 4.283 124.235 119.914 0.063 0.000 2.417 115 V HA 0.489 4.608 4.120 -0.000 0.000 0.291 115 V C 0.169 176.296 176.094 0.054 0.000 1.024 115 V CA -0.684 61.613 62.300 -0.005 0.000 0.861 115 V CB 1.851 33.600 31.823 -0.122 0.000 0.985 115 V HN 0.968 nan 8.190 nan 0.000 0.436 116 T N 4.277 118.839 114.554 0.013 0.000 2.815 116 T HA 0.474 4.823 4.350 -0.000 0.000 0.289 116 T C -0.436 174.305 174.700 0.068 0.000 1.000 116 T CA -0.401 61.729 62.100 0.050 0.000 0.958 116 T CB 1.432 70.293 68.868 -0.011 0.000 0.944 116 T HN 0.310 nan 8.240 nan 0.000 0.442 117 V N 3.246 123.222 119.914 0.103 0.000 2.311 117 V HA 0.748 4.867 4.120 -0.000 0.000 0.275 117 V C 0.126 176.296 176.094 0.127 0.000 1.022 117 V CA -0.406 61.952 62.300 0.096 0.000 0.830 117 V CB 0.861 32.740 31.823 0.093 0.000 1.012 117 V HN 0.919 nan 8.190 nan 0.000 0.452 118 S N 2.718 118.502 115.700 0.140 0.000 2.537 118 S HA 0.381 4.851 4.470 -0.000 0.000 0.271 118 S C 0.739 175.415 174.600 0.128 0.000 1.148 118 S CA 0.121 58.419 58.200 0.163 0.000 0.868 118 S CB 2.195 65.582 63.200 0.311 0.000 1.115 118 S HN 0.864 nan 8.310 nan 0.000 0.461 119 S N 2.167 117.915 115.700 0.079 0.000 2.593 119 S HA 0.405 4.875 4.470 -0.000 0.000 0.217 119 S C 0.848 175.473 174.600 0.042 0.000 0.966 119 S CA 0.213 58.444 58.200 0.053 0.000 0.914 119 S CB -0.244 62.972 63.200 0.026 0.000 0.776 119 S HN 1.111 nan 8.310 nan 0.000 0.523 120 A N 1.804 124.643 122.820 0.033 0.000 2.425 120 A HA 0.596 4.916 4.320 -0.000 0.000 0.249 120 A C 0.503 178.149 177.584 0.104 0.000 1.084 120 A CA -0.425 51.582 52.037 -0.049 0.000 0.781 120 A CB 0.192 18.962 19.000 -0.384 0.000 1.019 120 A HN 0.360 nan 8.150 nan 0.000 0.490 121 S N 0.445 116.185 115.700 0.068 0.000 2.592 121 S HA 0.333 4.803 4.470 -0.000 0.000 0.271 121 S C 0.680 175.448 174.600 0.279 0.000 1.326 121 S CA -0.176 58.108 58.200 0.139 0.000 1.024 121 S CB 0.935 64.183 63.200 0.079 0.000 0.921 121 S HN 0.876 nan 8.310 nan 0.000 0.527 122 T N 1.922 116.640 114.554 0.272 0.000 2.930 122 T HA 0.213 4.563 4.350 -0.000 0.000 0.306 122 T C -0.387 174.479 174.700 0.277 0.000 1.045 122 T CA 0.017 62.312 62.100 0.326 0.000 1.134 122 T CB 0.004 68.991 68.868 0.199 0.000 0.961 122 T HN 0.517 nan 8.240 nan 0.000 0.545 123 K N 2.947 123.551 120.400 0.340 0.000 2.507 123 K HA 0.544 4.864 4.320 -0.000 0.000 0.251 123 K C 0.079 176.832 176.600 0.254 0.000 0.943 123 K CA -0.801 55.632 56.287 0.243 0.000 0.794 123 K CB 1.331 33.945 32.500 0.190 0.000 1.188 123 K HN 0.790 nan 8.250 nan 0.000 0.428 124 G N 4.004 112.926 108.800 0.203 0.000 2.467 124 G HA2 0.323 4.283 3.960 -0.000 0.000 0.257 124 G HA3 0.323 4.283 3.960 -0.000 0.000 0.257 124 G C -2.438 172.501 174.900 0.066 0.000 1.227 124 G CA -0.933 44.270 45.100 0.172 0.000 0.835 124 G HN 0.397 nan 8.290 nan 0.000 0.556 125 P HA 0.291 nan 4.420 nan 0.000 0.279 125 P C -0.275 176.991 177.300 -0.056 0.000 1.252 125 P CA -0.475 62.627 63.100 0.003 0.000 0.811 125 P CB 1.477 33.136 31.700 -0.068 0.000 1.035 126 S N -0.128 115.525 115.700 -0.079 0.000 2.616 126 S HA 0.446 4.915 4.470 -0.000 0.000 0.277 126 S C -0.144 174.179 174.600 -0.461 0.000 1.234 126 S CA -0.533 57.491 58.200 -0.292 0.000 1.028 126 S CB 0.647 63.679 63.200 -0.280 0.000 0.988 126 S HN 0.222 nan 8.310 nan 0.000 0.522 127 V N 3.316 122.826 119.914 -0.673 0.000 2.483 127 V HA 0.538 4.658 4.120 -0.000 0.000 0.297 127 V C -1.324 174.371 176.094 -0.666 0.000 1.027 127 V CA -0.584 61.409 62.300 -0.512 0.000 0.855 127 V CB 0.857 32.519 31.823 -0.270 0.000 0.995 127 V HN 0.741 nan 8.190 nan 0.000 0.424 128 F N 5.807 125.763 119.950 0.010 0.000 2.532 128 F HA 0.719 5.246 4.527 -0.001 0.000 0.321 128 F C -2.317 173.502 175.800 0.032 0.000 1.089 128 F CA -2.744 55.268 58.000 0.020 0.000 0.926 128 F CB 2.228 41.243 39.000 0.025 0.000 1.168 128 F HN 0.271 nan 8.300 nan 0.000 0.459 129 P HA 0.399 nan 4.420 nan 0.000 0.286 129 P C -1.152 176.250 177.300 0.169 0.000 1.261 129 P CA -0.413 62.791 63.100 0.172 0.000 0.821 129 P CB 1.621 33.407 31.700 0.143 0.000 1.013 130 L N 1.813 123.135 121.223 0.164 0.000 2.337 130 L HA 0.531 4.871 4.340 -0.000 0.000 0.269 130 L C 0.700 177.635 176.870 0.108 0.000 1.018 130 L CA -0.952 53.960 54.840 0.120 0.000 0.876 130 L CB 1.093 43.218 42.059 0.110 0.000 1.236 130 L HN 0.357 nan 8.230 nan 0.000 0.436 131 A N 5.030 127.904 122.820 0.089 0.000 2.462 131 A HA 0.500 4.820 4.320 -0.000 0.000 0.243 131 A C -2.143 175.475 177.584 0.056 0.000 1.076 131 A CA -0.844 51.242 52.037 0.081 0.000 0.773 131 A CB -0.353 18.689 19.000 0.070 0.000 1.010 131 A HN 0.437 nan 8.150 nan 0.000 0.493 132 P HA 0.151 nan 4.420 nan 0.000 0.276 132 P C -0.137 177.179 177.300 0.026 0.000 1.253 132 P CA 0.019 63.133 63.100 0.024 0.000 0.766 132 P CB 1.015 32.723 31.700 0.013 0.000 0.845 133 S N 1.966 117.677 115.700 0.018 0.000 2.585 133 S HA 0.130 4.600 4.470 -0.000 0.000 0.273 133 S C 1.477 176.086 174.600 0.015 0.000 1.339 133 S CA -0.239 57.971 58.200 0.017 0.000 1.028 133 S CB 0.181 63.388 63.200 0.012 0.000 0.906 133 S HN 0.474 nan 8.310 nan 0.000 0.528 134 S N 3.070 118.779 115.700 0.016 0.000 2.607 134 S HA 0.064 4.534 4.470 -0.000 0.000 0.224 134 S C 1.367 175.972 174.600 0.010 0.000 0.969 134 S CA 0.258 58.467 58.200 0.014 0.000 0.927 134 S CB -0.100 63.109 63.200 0.015 0.000 0.772 134 S HN 0.764 nan 8.310 nan 0.000 0.533 135 K N 1.204 121.609 120.400 0.008 0.000 2.284 135 K HA 0.214 4.534 4.320 -0.000 0.000 0.198 135 K C 2.064 178.667 176.600 0.004 0.000 1.048 135 K CA 0.699 56.990 56.287 0.006 0.000 0.987 135 K CB -0.142 32.361 32.500 0.005 0.000 0.800 135 K HN 0.285 nan 8.250 nan 0.000 0.486 136 S N 0.682 116.385 115.700 0.004 0.000 2.496 136 S HA -0.028 4.442 4.470 -0.000 0.000 0.224 136 S C 0.351 174.951 174.600 -0.000 0.000 0.996 136 S CA 0.623 58.824 58.200 0.002 0.000 0.927 136 S CB -0.116 63.084 63.200 0.001 0.000 0.774 136 S HN 0.472 nan 8.310 nan 0.000 0.524 137 T N 0.577 115.132 114.554 0.002 0.000 2.875 137 T HA 0.451 4.801 4.350 -0.000 0.000 0.307 137 T C 0.859 175.560 174.700 0.003 0.000 1.013 137 T CA -0.519 61.582 62.100 0.002 0.000 0.970 137 T CB 1.196 70.067 68.868 0.006 0.000 0.986 137 T HN 0.057 nan 8.240 nan 0.000 0.536 138 S N 3.174 118.874 115.700 0.001 0.000 2.317 138 S HA 0.342 4.812 4.470 -0.000 0.000 0.212 138 S C 1.431 176.032 174.600 0.002 0.000 1.030 138 S CA 0.443 58.644 58.200 0.001 0.000 0.970 138 S CB -0.429 62.771 63.200 0.001 0.000 0.928 138 S HN 0.940 nan 8.310 nan 0.000 0.451 139 G N -0.118 108.682 108.800 0.000 0.000 3.234 139 G HA2 0.494 4.454 3.960 -0.000 0.000 0.159 139 G HA3 0.494 4.454 3.960 -0.000 0.000 0.159 139 G C 0.097 174.997 174.900 0.000 0.000 1.175 139 G CA -0.090 45.011 45.100 0.001 0.000 0.900 139 G HN 0.485 nan 8.290 nan 0.000 0.621 140 G N 0.137 108.937 108.800 -0.001 0.000 3.003 140 G HA2 0.427 4.386 3.960 -0.000 0.000 0.266 140 G HA3 0.427 4.386 3.960 -0.000 0.000 0.266 140 G C -0.049 174.846 174.900 -0.008 0.000 0.755 140 G CA 1.015 46.115 45.100 -0.001 0.000 2.061 140 G HN 0.715 nan 8.290 nan 0.000 0.599 141 T N -1.159 113.389 114.554 -0.011 0.000 2.977 141 T HA 0.641 4.991 4.350 -0.000 0.000 0.345 141 T C -1.062 173.623 174.700 -0.025 0.000 1.562 141 T CA 0.437 62.523 62.100 -0.022 0.000 1.090 141 T CB 1.294 70.150 68.868 -0.020 0.000 1.383 141 T HN 1.178 nan 8.240 nan 0.000 0.484 142 A N 1.751 124.544 122.820 -0.045 0.000 2.599 142 A HA 1.015 5.335 4.320 -0.000 0.000 0.290 142 A C -1.390 176.144 177.584 -0.082 0.000 1.101 142 A CA -0.229 51.778 52.037 -0.050 0.000 0.674 142 A CB 1.118 20.092 19.000 -0.044 0.000 1.277 142 A HN 1.720 nan 8.150 nan 0.000 0.419 143 A N -0.242 122.535 122.820 -0.072 0.000 2.475 143 A HA 0.849 5.169 4.320 -0.000 0.000 0.301 143 A C -1.760 175.778 177.584 -0.076 0.000 1.059 143 A CA -0.436 51.550 52.037 -0.085 0.000 0.710 143 A CB 1.091 20.073 19.000 -0.030 0.000 1.288 143 A HN 1.365 nan 8.150 nan 0.000 0.408 144 L N 0.948 122.108 121.223 -0.104 0.000 2.455 144 L HA 0.662 5.002 4.340 -0.000 0.000 0.264 144 L C 0.899 177.843 176.870 0.124 0.000 0.968 144 L CA -0.104 54.727 54.840 -0.014 0.000 0.827 144 L CB 1.563 43.576 42.059 -0.077 0.000 1.317 144 L HN 0.964 nan 8.230 nan 0.000 0.407 145 G N 0.195 109.129 108.800 0.222 0.000 2.590 145 G HA2 0.430 4.390 3.960 -0.000 0.000 0.276 145 G HA3 0.430 4.390 3.960 -0.000 0.000 0.276 145 G C -0.255 174.939 174.900 0.490 0.000 1.337 145 G CA -0.096 45.174 45.100 0.284 0.000 1.030 145 G HN 0.766 nan 8.290 nan 0.000 0.534 146 c N -2.931 115.853 118.600 0.306 0.000 3.119 146 c HA 0.805 5.374 4.570 -0.000 0.000 0.359 146 c C -0.275 173.905 174.090 0.149 0.000 1.486 146 c CA -0.713 55.716 56.329 0.167 0.000 1.556 146 c CB 0.795 43.341 42.510 0.059 0.000 2.063 146 c HN 1.237 nan 8.230 nan 0.000 0.454 147 L N 0.768 122.067 121.223 0.126 0.000 2.219 147 L HA 0.002 4.342 4.340 -0.000 0.000 0.644 147 L C -0.147 176.795 176.870 0.121 0.000 1.007 147 L CA 0.811 55.741 54.840 0.150 0.000 1.349 147 L CB -0.819 41.353 42.059 0.188 0.000 2.072 147 L HN 1.641 nan 8.230 nan 0.000 0.986 148 V N 2.365 122.323 119.914 0.074 0.000 6.496 148 V HA -0.219 3.901 4.120 -0.000 0.000 0.336 148 V C 0.885 177.127 176.094 0.245 0.000 0.472 148 V CA 0.927 63.298 62.300 0.118 0.000 0.692 148 V CB -1.910 29.934 31.823 0.034 0.000 0.328 148 V HN 1.163 nan 8.190 nan 0.000 0.921 149 K N 0.101 120.644 120.400 0.240 0.000 5.839 149 K HA -0.140 4.180 4.320 -0.000 0.000 0.640 149 K C -0.366 176.370 176.600 0.227 0.000 2.290 149 K CA 1.638 58.063 56.287 0.230 0.000 1.667 149 K CB -0.151 32.543 32.500 0.323 0.000 1.869 149 K HN 0.858 nan 8.250 nan 0.000 0.270 150 D N 2.920 123.448 120.400 0.213 0.000 2.323 150 D HA 0.261 4.901 4.640 -0.000 0.000 0.242 150 D C -1.442 174.942 176.300 0.140 0.000 1.347 150 D CA -0.344 53.736 54.000 0.133 0.000 0.988 150 D CB 0.283 41.145 40.800 0.103 0.000 1.314 150 D HN 0.354 nan 8.370 nan 0.000 0.564 151 Y N 0.868 121.204 120.300 0.059 0.000 2.605 151 Y HA 0.857 5.406 4.550 -0.001 0.000 0.343 151 Y C -1.798 174.245 175.900 0.240 0.000 1.036 151 Y CA -1.496 56.601 58.100 -0.005 0.000 1.065 151 Y CB 1.653 39.908 38.460 -0.342 0.000 1.288 151 Y HN 0.079 nan 8.280 nan 0.000 0.481 152 F N 2.955 123.030 119.950 0.209 0.000 2.650 152 F HA 0.683 5.210 4.527 0.000 0.000 0.310 152 F C -3.051 172.983 175.800 0.390 0.000 1.112 152 F CA -2.127 56.048 58.000 0.293 0.000 0.986 152 F CB 2.357 41.462 39.000 0.174 0.000 1.285 152 F HN 0.445 nan 8.300 nan 0.000 0.440 153 P HA 0.192 nan 4.420 nan 0.000 0.293 153 P C -0.909 176.337 177.300 -0.092 0.000 1.304 153 P CA -0.218 62.390 63.100 -0.819 0.000 0.767 153 P CB 0.828 31.951 31.700 -0.960 0.000 1.247 154 E N 0.323 120.338 120.200 -0.309 0.000 2.415 154 E HA 0.136 4.486 4.350 -0.000 0.000 0.262 154 E C -1.730 174.827 176.600 -0.071 0.000 1.038 154 E CA -0.633 55.648 56.400 -0.197 0.000 0.921 154 E CB -0.327 29.137 29.700 -0.393 0.000 0.950 154 E HN 0.411 nan 8.360 nan 0.000 0.438 155 P HA 0.404 nan 4.420 nan 0.000 0.328 155 P C -0.923 176.425 177.300 0.081 0.000 1.288 155 P CA -0.743 62.360 63.100 0.006 0.000 0.786 155 P CB 1.064 32.743 31.700 -0.036 0.000 1.388 156 V N -2.986 116.926 119.914 -0.003 0.000 3.003 156 V HA -0.056 4.064 4.120 -0.000 0.000 0.434 156 V C -0.858 175.165 176.094 -0.120 0.000 0.682 156 V CA 0.117 62.297 62.300 -0.199 0.000 1.964 156 V CB -1.935 29.520 31.823 -0.613 0.000 2.454 156 V HN 0.870 nan 8.190 nan 0.000 0.487 157 T N 4.884 119.371 114.554 -0.111 0.000 2.912 157 T HA 0.748 5.098 4.350 -0.000 0.000 0.299 157 T C -0.592 174.061 174.700 -0.080 0.000 1.052 157 T CA -0.646 61.413 62.100 -0.069 0.000 0.996 157 T CB 2.412 71.248 68.868 -0.053 0.000 1.070 157 T HN 0.662 nan 8.240 nan 0.000 0.465 158 V N 3.000 122.886 119.914 -0.045 0.000 2.531 158 V HA 0.806 4.926 4.120 -0.000 0.000 0.301 158 V C -0.101 175.971 176.094 -0.035 0.000 1.034 158 V CA -0.746 61.510 62.300 -0.072 0.000 0.865 158 V CB 1.744 33.556 31.823 -0.019 0.000 0.995 158 V HN 1.024 nan 8.190 nan 0.000 0.424 159 S N 3.213 118.835 115.700 -0.130 0.000 2.634 159 S HA 0.832 5.302 4.470 -0.000 0.000 0.296 159 S C -1.921 172.551 174.600 -0.213 0.000 1.104 159 S CA -0.697 57.482 58.200 -0.035 0.000 0.920 159 S CB 2.036 65.237 63.200 0.003 0.000 1.111 159 S HN 0.548 nan 8.310 nan 0.000 0.493 160 W N 1.453 122.780 121.300 0.045 0.000 2.521 160 W HA 0.496 5.156 4.660 0.000 0.000 0.310 160 W C -0.593 175.967 176.519 0.068 0.000 1.000 160 W CA -0.415 56.974 57.345 0.072 0.000 1.353 160 W CB 0.535 30.052 29.460 0.094 0.000 1.276 160 W HN 0.846 nan 8.180 nan 0.000 0.417 161 N N 2.017 120.833 118.700 0.193 0.000 2.663 161 N HA -0.221 4.518 4.740 -0.000 0.000 0.263 161 N C 0.307 175.870 175.510 0.088 0.000 1.109 161 N CA 1.276 54.399 53.050 0.122 0.000 0.701 161 N CB -1.763 36.806 38.487 0.136 0.000 0.879 161 N HN 0.518 nan 8.380 nan 0.000 0.550 162 S N -1.906 113.825 115.700 0.051 0.000 3.402 162 S HA -0.170 4.300 4.470 -0.000 0.000 0.329 162 S C 1.382 176.006 174.600 0.040 0.000 1.194 162 S CA 2.111 60.330 58.200 0.031 0.000 0.951 162 S CB -1.435 61.777 63.200 0.021 0.000 0.975 162 S HN 1.993 nan 8.310 nan 0.000 0.574 163 G N -0.834 108.004 108.800 0.064 0.000 2.141 163 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.242 163 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.242 163 G C 0.796 175.734 174.900 0.064 0.000 0.982 163 G CA 0.952 46.090 45.100 0.064 0.000 0.662 163 G HN 1.518 nan 8.290 nan 0.000 0.527 164 A N -0.310 122.553 122.820 0.072 0.000 1.872 164 A HA 0.483 4.803 4.320 -0.000 0.000 0.214 164 A C 1.431 179.057 177.584 0.071 0.000 1.187 164 A CA 1.080 53.155 52.037 0.063 0.000 0.614 164 A CB -0.095 18.942 19.000 0.062 0.000 0.826 164 A HN 0.852 nan 8.150 nan 0.000 0.442 165 L N 0.958 122.243 121.223 0.103 0.000 2.530 165 L HA 0.076 4.416 4.340 -0.000 0.000 0.273 165 L C 1.156 178.073 176.870 0.078 0.000 1.141 165 L CA -0.138 54.759 54.840 0.095 0.000 0.905 165 L CB 0.881 43.021 42.059 0.134 0.000 1.202 165 L HN 0.292 nan 8.230 nan 0.000 0.473 166 T N 0.213 114.793 114.554 0.045 0.000 3.056 166 T HA 0.004 4.354 4.350 -0.000 0.000 0.241 166 T C 0.659 175.364 174.700 0.008 0.000 1.006 166 T CA 0.162 62.281 62.100 0.032 0.000 1.115 166 T CB 0.438 69.320 68.868 0.024 0.000 0.939 166 T HN 0.490 nan 8.240 nan 0.000 0.462 167 S N -0.386 115.311 115.700 -0.006 0.000 2.489 167 S HA 0.527 4.997 4.470 -0.000 0.000 0.291 167 S C 0.988 175.557 174.600 -0.050 0.000 1.151 167 S CA 0.342 58.524 58.200 -0.030 0.000 1.082 167 S CB 0.874 64.058 63.200 -0.027 0.000 1.019 167 S HN 0.678 nan 8.310 nan 0.000 0.492 168 G N 2.428 111.183 108.800 -0.075 0.000 2.218 168 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 168 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 168 G C -0.189 174.626 174.900 -0.142 0.000 0.994 168 G CA 0.007 45.042 45.100 -0.109 0.000 0.637 168 G HN 0.987 nan 8.290 nan 0.000 0.505 169 V N 1.781 121.630 119.914 -0.108 0.000 2.394 169 V HA 0.675 4.794 4.120 -0.000 0.000 0.282 169 V C -0.284 175.832 176.094 0.036 0.000 1.031 169 V CA -0.699 61.546 62.300 -0.091 0.000 0.881 169 V CB 1.537 33.337 31.823 -0.040 0.000 0.982 169 V HN 0.398 nan 8.190 nan 0.000 0.451 170 H N 2.615 121.642 119.070 -0.072 0.000 2.800 170 H HA 0.512 5.068 4.556 -0.000 0.000 0.322 170 H C -0.396 174.929 175.328 -0.004 0.000 0.979 170 H CA -0.510 55.459 56.048 -0.131 0.000 1.277 170 H CB 1.392 30.991 29.762 -0.273 0.000 1.484 170 H HN 0.613 nan 8.280 nan 0.000 0.512 171 T N 6.412 120.967 114.554 0.001 0.000 2.743 171 T HA 0.283 4.633 4.350 -0.000 0.000 0.292 171 T C -0.050 174.526 174.700 -0.207 0.000 0.972 171 T CA -0.392 61.725 62.100 0.028 0.000 0.967 171 T CB -0.093 68.839 68.868 0.108 0.000 0.926 171 T HN 0.236 nan 8.240 nan 0.000 0.459 172 F N 3.534 123.359 119.950 -0.209 0.000 2.375 172 F HA 0.395 4.922 4.527 -0.001 0.000 0.333 172 F C -1.648 174.125 175.800 -0.046 0.000 1.104 172 F CA -2.399 55.471 58.000 -0.217 0.000 1.149 172 F CB 0.089 38.981 39.000 -0.179 0.000 1.190 172 F HN 0.346 nan 8.300 nan 0.000 0.533 173 P HA 0.030 nan 4.420 nan 0.000 0.264 173 P C -0.880 176.527 177.300 0.178 0.000 1.179 173 P CA -0.041 63.146 63.100 0.145 0.000 0.763 173 P CB 0.326 32.105 31.700 0.132 0.000 0.806 174 A N 3.107 126.034 122.820 0.179 0.000 2.407 174 A HA 0.267 4.587 4.320 -0.000 0.000 0.248 174 A C 0.015 177.725 177.584 0.210 0.000 1.082 174 A CA -0.373 51.798 52.037 0.223 0.000 0.785 174 A CB 0.236 19.400 19.000 0.275 0.000 1.020 174 A HN 0.453 nan 8.150 nan 0.000 0.489 175 V N 3.577 123.588 119.914 0.162 0.000 2.498 175 V HA 0.394 4.514 4.120 -0.000 0.000 0.279 175 V C -0.359 175.773 176.094 0.063 0.000 1.048 175 V CA -0.543 61.816 62.300 0.098 0.000 0.967 175 V CB 1.061 32.907 31.823 0.039 0.000 0.988 175 V HN 0.817 nan 8.190 nan 0.000 0.473 176 L N 7.827 129.039 121.223 -0.018 0.000 2.255 176 L HA 0.445 4.785 4.340 -0.000 0.000 0.289 176 L C 0.254 177.000 176.870 -0.208 0.000 1.046 176 L CA 0.451 55.114 54.840 -0.296 0.000 0.816 176 L CB 0.952 42.830 42.059 -0.302 0.000 1.197 176 L HN 0.742 nan 8.230 nan 0.000 0.427 177 Q N 2.593 122.256 119.800 -0.228 0.000 2.318 177 Q HA 0.224 4.564 4.340 -0.000 0.000 0.222 177 Q C 1.127 177.040 176.000 -0.144 0.000 1.003 177 Q CA -0.294 55.424 55.803 -0.143 0.000 0.936 177 Q CB 1.045 29.715 28.738 -0.113 0.000 1.204 177 Q HN 0.736 nan 8.270 nan 0.000 0.524 178 S N 0.744 116.385 115.700 -0.099 0.000 2.402 178 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 178 S C 1.898 176.436 174.600 -0.102 0.000 1.030 178 S CA 1.734 59.882 58.200 -0.087 0.000 1.003 178 S CB -0.232 62.931 63.200 -0.062 0.000 0.813 178 S HN 0.752 nan 8.310 nan 0.000 0.477 179 S N 0.325 115.959 115.700 -0.110 0.000 2.447 179 S HA 0.203 4.672 4.470 -0.000 0.000 0.233 179 S C 1.655 176.157 174.600 -0.163 0.000 1.006 179 S CA 0.959 59.090 58.200 -0.115 0.000 0.957 179 S CB -0.379 62.763 63.200 -0.096 0.000 0.773 179 S HN 0.842 nan 8.310 nan 0.000 0.507 180 G N 0.323 108.998 108.800 -0.208 0.000 2.176 180 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.232 180 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.232 180 G C -0.154 174.546 174.900 -0.334 0.000 0.986 180 G CA 0.067 44.996 45.100 -0.284 0.000 0.643 180 G HN 0.515 nan 8.290 nan 0.000 0.522 181 L N 0.267 121.324 121.223 -0.276 0.000 2.325 181 L HA 0.698 5.038 4.340 -0.000 0.000 0.278 181 L C 0.374 177.023 176.870 -0.368 0.000 1.023 181 L CA -1.491 53.216 54.840 -0.222 0.000 0.811 181 L CB 1.044 43.041 42.059 -0.103 0.000 1.249 181 L HN 0.091 nan 8.230 nan 0.000 0.431 182 Y N 0.291 120.358 120.300 -0.388 0.000 2.354 182 Y HA 0.476 5.025 4.550 -0.001 0.000 0.322 182 Y C 0.445 176.035 175.900 -0.517 0.000 1.253 182 Y CA -0.183 57.582 58.100 -0.558 0.000 1.272 182 Y CB 1.754 39.623 38.460 -0.985 0.000 1.255 182 Y HN 0.460 nan 8.280 nan 0.000 0.500 183 S N 1.773 117.464 115.700 -0.016 0.000 2.541 183 S HA 0.745 5.214 4.470 -0.000 0.000 0.271 183 S C -1.635 173.109 174.600 0.240 0.000 1.133 183 S CA -0.781 57.516 58.200 0.161 0.000 0.876 183 S CB 1.660 64.921 63.200 0.103 0.000 1.105 183 S HN 0.520 nan 8.310 nan 0.000 0.470 184 L N -0.682 120.719 121.223 0.296 0.000 2.397 184 L HA 1.012 5.351 4.340 -0.000 0.000 0.251 184 L C -0.669 176.302 176.870 0.169 0.000 1.064 184 L CA -0.540 54.433 54.840 0.221 0.000 0.859 184 L CB 1.420 43.625 42.059 0.244 0.000 1.468 184 L HN 0.477 nan 8.230 nan 0.000 0.411 185 S N -0.255 115.543 115.700 0.163 0.000 2.541 185 S HA 0.749 5.219 4.470 -0.000 0.000 0.280 185 S C -1.150 173.612 174.600 0.270 0.000 1.112 185 S CA -0.583 57.714 58.200 0.161 0.000 0.925 185 S CB 1.684 64.912 63.200 0.047 0.000 1.067 185 S HN 0.825 nan 8.310 nan 0.000 0.479 186 S N 2.260 118.133 115.700 0.288 0.000 2.596 186 S HA 0.656 5.126 4.470 -0.000 0.000 0.318 186 S C -0.662 174.193 174.600 0.424 0.000 1.097 186 S CA -0.609 57.820 58.200 0.382 0.000 1.080 186 S CB 0.217 63.681 63.200 0.440 0.000 0.991 186 S HN 0.696 nan 8.310 nan 0.000 0.471 187 V N 3.189 123.296 119.914 0.321 0.000 2.513 187 V HA 0.868 4.988 4.120 -0.000 0.000 0.299 187 V C -0.160 175.889 176.094 -0.075 0.000 1.035 187 V CA -0.785 61.607 62.300 0.153 0.000 0.889 187 V CB 1.375 33.315 31.823 0.194 0.000 0.988 187 V HN 0.567 nan 8.190 nan 0.000 0.440 188 V N 3.933 123.615 119.914 -0.387 0.000 2.459 188 V HA 0.629 4.749 4.120 -0.000 0.000 0.295 188 V C 0.357 176.237 176.094 -0.357 0.000 1.029 188 V CA 0.279 62.260 62.300 -0.532 0.000 0.874 188 V CB 2.025 33.208 31.823 -1.067 0.000 0.985 188 V HN 1.258 nan 8.190 nan 0.000 0.438 189 T N 6.783 121.192 114.554 -0.243 0.000 2.747 189 T HA 0.544 4.893 4.350 -0.000 0.000 0.301 189 T C -0.542 174.043 174.700 -0.192 0.000 0.952 189 T CA -0.072 61.925 62.100 -0.171 0.000 0.983 189 T CB 0.125 68.938 68.868 -0.092 0.000 0.930 189 T HN 1.144 nan 8.240 nan 0.000 0.494 190 V N 3.735 123.525 119.914 -0.206 0.000 2.815 190 V HA 0.868 4.988 4.120 -0.000 0.000 0.314 190 V C -2.735 173.315 176.094 -0.073 0.000 1.064 190 V CA -3.016 59.179 62.300 -0.174 0.000 0.952 190 V CB 1.732 33.362 31.823 -0.321 0.000 1.020 190 V HN 0.622 nan 8.190 nan 0.000 0.439 191 P HA 0.167 nan 4.420 nan 0.000 0.271 191 P C 0.841 178.153 177.300 0.020 0.000 1.220 191 P CA 0.264 63.365 63.100 0.003 0.000 0.768 191 P CB 1.393 33.105 31.700 0.019 0.000 0.848 192 S N 1.894 117.601 115.700 0.012 0.000 2.419 192 S HA -0.165 4.304 4.470 -0.000 0.000 0.233 192 S C 1.892 176.512 174.600 0.033 0.000 1.016 192 S CA 1.345 59.557 58.200 0.021 0.000 0.974 192 S CB -1.231 61.976 63.200 0.012 0.000 0.786 192 S HN 0.589 nan 8.310 nan 0.000 0.492 193 S N 2.079 117.796 115.700 0.029 0.000 2.348 193 S HA -0.056 4.413 4.470 -0.000 0.000 0.221 193 S C 1.588 176.212 174.600 0.041 0.000 1.033 193 S CA 1.178 59.396 58.200 0.029 0.000 1.010 193 S CB -1.115 62.098 63.200 0.022 0.000 0.891 193 S HN 0.500 nan 8.310 nan 0.000 0.442 194 S N 0.760 116.493 115.700 0.055 0.000 3.227 194 S HA 0.274 4.744 4.470 -0.000 0.000 0.249 194 S C 0.289 174.965 174.600 0.125 0.000 1.322 194 S CA -0.541 57.704 58.200 0.075 0.000 1.253 194 S CB -1.014 62.236 63.200 0.084 0.000 1.076 194 S HN 0.381 nan 8.310 nan 0.000 0.471 195 L N 1.720 123.003 121.223 0.100 0.000 2.851 195 L HA 0.494 4.834 4.340 -0.000 0.000 0.237 195 L C 1.215 178.135 176.870 0.083 0.000 1.257 195 L CA 0.369 55.287 54.840 0.130 0.000 1.061 195 L CB 0.073 42.189 42.059 0.095 0.000 1.372 195 L HN 0.590 nan 8.230 nan 0.000 0.493 196 G N -2.703 106.121 108.800 0.040 0.000 2.647 196 G HA2 -0.041 3.918 3.960 -0.000 0.000 0.212 196 G HA3 -0.041 3.918 3.960 -0.000 0.000 0.212 196 G C 1.140 176.014 174.900 -0.043 0.000 1.540 196 G CA 0.627 45.727 45.100 0.001 0.000 0.608 196 G HN 0.301 nan 8.290 nan 0.000 1.094 197 T N 0.162 114.693 114.554 -0.038 0.000 2.571 197 T HA -0.009 4.341 4.350 -0.000 0.000 0.255 197 T C 1.343 175.976 174.700 -0.113 0.000 1.100 197 T CA 1.408 63.476 62.100 -0.053 0.000 1.199 197 T CB -0.621 68.232 68.868 -0.024 0.000 0.870 197 T HN 0.303 nan 8.240 nan 0.000 0.399 198 Q N 2.341 122.060 119.800 -0.136 0.000 2.271 198 Q HA 0.270 4.610 4.340 -0.000 0.000 0.273 198 Q C -0.495 175.144 176.000 -0.602 0.000 1.051 198 Q CA 0.283 55.948 55.803 -0.230 0.000 0.901 198 Q CB 0.324 29.005 28.738 -0.096 0.000 1.174 198 Q HN 0.437 nan 8.270 nan 0.000 0.385 199 T N 4.826 119.106 114.554 -0.456 0.000 2.875 199 T HA 0.511 4.860 4.350 -0.000 0.000 0.284 199 T C -1.392 173.057 174.700 -0.419 0.000 0.995 199 T CA -0.276 61.527 62.100 -0.495 0.000 1.060 199 T CB 0.189 68.947 68.868 -0.183 0.000 0.967 199 T HN 0.499 nan 8.240 nan 0.000 0.476 200 Y N 4.085 124.485 120.300 0.168 0.000 2.332 200 Y HA 0.579 5.129 4.550 -0.001 0.000 0.326 200 Y C -0.139 175.964 175.900 0.338 0.000 0.978 200 Y CA -1.237 57.057 58.100 0.323 0.000 1.205 200 Y CB 0.212 38.894 38.460 0.371 0.000 1.131 200 Y HN 0.389 nan 8.280 nan 0.000 0.462 201 I N 2.212 122.973 120.570 0.319 0.000 2.353 201 I HA 0.260 4.430 4.170 -0.000 0.000 0.293 201 I C -0.026 175.960 176.117 -0.219 0.000 0.992 201 I CA -0.731 60.616 61.300 0.079 0.000 1.268 201 I CB 1.267 39.271 38.000 0.007 0.000 1.387 201 I HN 0.661 nan 8.210 nan 0.000 0.478 202 c N 6.292 124.597 118.600 -0.492 0.000 2.595 202 c HA 0.157 4.727 4.570 -0.000 0.000 0.374 202 c C 0.367 174.165 174.090 -0.487 0.000 1.250 202 c CA -0.501 55.291 56.329 -0.895 0.000 1.595 202 c CB -1.992 40.140 42.510 -0.631 0.000 2.257 202 c HN 0.735 nan 8.230 nan 0.000 0.568 203 N N 4.008 122.430 118.700 -0.464 0.000 2.527 203 N HA 0.421 5.161 4.740 -0.000 0.000 0.236 203 N C -0.902 174.470 175.510 -0.231 0.000 0.999 203 N CA -0.366 52.530 53.050 -0.257 0.000 0.935 203 N CB 1.217 39.605 38.487 -0.166 0.000 1.132 203 N HN 0.376 nan 8.380 nan 0.000 0.511 204 V N 2.171 121.968 119.914 -0.195 0.000 2.435 204 V HA 0.386 4.506 4.120 -0.000 0.000 0.290 204 V C -0.280 175.740 176.094 -0.123 0.000 1.030 204 V CA -0.737 61.462 62.300 -0.167 0.000 0.881 204 V CB 1.463 33.179 31.823 -0.179 0.000 0.983 204 V HN 0.636 nan 8.190 nan 0.000 0.445 205 N N 2.449 121.084 118.700 -0.108 0.000 2.354 205 N HA 0.323 5.062 4.740 -0.000 0.000 0.287 205 N C -0.976 174.500 175.510 -0.056 0.000 1.016 205 N CA -0.472 52.531 53.050 -0.079 0.000 0.871 205 N CB 1.128 39.571 38.487 -0.074 0.000 1.299 205 N HN 0.806 nan 8.380 nan 0.000 0.482 206 H N 3.401 122.376 119.070 -0.157 0.000 2.736 206 H HA 0.178 4.734 4.556 -0.001 0.000 0.271 206 H C 0.524 175.789 175.328 -0.105 0.000 1.184 206 H CA -0.272 55.675 56.048 -0.169 0.000 1.378 206 H CB 0.950 30.594 29.762 -0.197 0.000 1.428 206 H HN 0.650 nan 8.280 nan 0.000 0.500 207 K N 4.027 124.234 120.400 -0.322 0.000 2.044 207 K HA -0.089 4.231 4.320 -0.000 0.000 0.210 207 K C -1.007 175.381 176.600 -0.353 0.000 1.049 207 K CA 1.747 57.870 56.287 -0.273 0.000 0.927 207 K CB -0.353 32.033 32.500 -0.190 0.000 0.713 207 K HN 0.420 nan 8.250 nan 0.000 0.443 208 P HA -0.076 nan 4.420 nan 0.000 0.223 208 P C 0.601 177.749 177.300 -0.252 0.000 1.151 208 P CA 1.253 64.131 63.100 -0.369 0.000 0.787 208 P CB 0.189 31.679 31.700 -0.350 0.000 0.788 209 S N -2.387 113.131 115.700 -0.303 0.000 2.554 209 S HA 0.133 4.603 4.470 -0.000 0.000 0.226 209 S C 0.486 175.071 174.600 -0.024 0.000 0.980 209 S CA -0.345 57.844 58.200 -0.017 0.000 0.939 209 S CB -1.239 62.098 63.200 0.228 0.000 0.832 209 S HN 0.018 nan 8.310 nan 0.000 0.486 210 N N 0.989 119.635 118.700 -0.091 0.000 2.727 210 N HA -0.132 4.608 4.740 -0.000 0.000 0.249 210 N C -1.024 174.467 175.510 -0.032 0.000 1.048 210 N CA 1.077 54.090 53.050 -0.063 0.000 0.714 210 N CB -1.782 36.678 38.487 -0.044 0.000 0.959 210 N HN 0.421 nan 8.380 nan 0.000 0.544 211 T N 0.920 115.466 114.554 -0.013 0.000 2.799 211 T HA 0.384 4.734 4.350 -0.000 0.000 0.286 211 T C 0.224 174.907 174.700 -0.028 0.000 0.973 211 T CA -0.286 61.815 62.100 0.002 0.000 1.035 211 T CB 1.340 70.237 68.868 0.048 0.000 0.932 211 T HN 0.040 nan 8.240 nan 0.000 0.469 212 K N 2.476 122.851 120.400 -0.041 0.000 2.471 212 K HA 0.671 4.990 4.320 -0.000 0.000 0.252 212 K C -1.404 175.155 176.600 -0.067 0.000 0.938 212 K CA -0.783 55.469 56.287 -0.058 0.000 0.796 212 K CB 2.457 34.925 32.500 -0.054 0.000 1.161 212 K HN 0.287 nan 8.250 nan 0.000 0.425 213 V N 1.985 121.845 119.914 -0.090 0.000 2.789 213 V HA 0.314 4.434 4.120 -0.000 0.000 0.311 213 V C -1.206 174.819 176.094 -0.116 0.000 1.073 213 V CA -0.914 61.326 62.300 -0.101 0.000 0.921 213 V CB 2.248 33.997 31.823 -0.124 0.000 1.009 213 V HN 0.680 nan 8.190 nan 0.000 0.426 214 D N 2.967 123.307 120.400 -0.101 0.000 2.462 214 D HA 0.458 5.097 4.640 -0.000 0.000 0.245 214 D C -0.532 175.713 176.300 -0.093 0.000 1.122 214 D CA -0.457 53.478 54.000 -0.107 0.000 0.864 214 D CB 1.818 42.572 40.800 -0.078 0.000 1.098 214 D HN 0.374 nan 8.370 nan 0.000 0.541 215 K N 1.842 122.171 120.400 -0.119 0.000 2.339 215 K HA 0.305 4.624 4.320 -0.000 0.000 0.264 215 K C -0.451 176.127 176.600 -0.038 0.000 0.986 215 K CA -0.576 55.666 56.287 -0.075 0.000 0.866 215 K CB 0.845 33.292 32.500 -0.088 0.000 1.103 215 K HN -0.006 nan 8.250 nan 0.000 0.441 216 K N 2.946 123.355 120.400 0.016 0.000 2.234 216 K HA 0.278 4.598 4.320 -0.000 0.000 0.282 216 K C -0.789 175.881 176.600 0.117 0.000 1.039 216 K CA -0.737 55.596 56.287 0.076 0.000 0.928 216 K CB 1.393 33.934 32.500 0.068 0.000 1.039 216 K HN 0.339 nan 8.250 nan 0.000 0.470 217 V N 3.867 123.902 119.914 0.201 0.000 2.333 217 V HA 0.221 4.341 4.120 -0.000 0.000 0.274 217 V C -0.178 176.038 176.094 0.203 0.000 1.028 217 V CA -0.577 61.852 62.300 0.217 0.000 0.851 217 V CB 0.853 32.864 31.823 0.313 0.000 1.000 217 V HN 0.724 nan 8.190 nan 0.000 0.456 218 E N 5.284 125.570 120.200 0.143 0.000 2.238 218 E HA 0.454 4.804 4.350 -0.000 0.000 0.267 218 E C -2.674 173.985 176.600 0.098 0.000 0.887 218 E CA -2.194 54.277 56.400 0.119 0.000 0.769 218 E CB 2.023 31.776 29.700 0.088 0.000 1.187 218 E HN 0.445 nan 8.360 nan 0.000 0.416 219 P HA -0.102 nan 4.420 nan 0.000 0.257 219 P C -0.833 176.500 177.300 0.054 0.000 1.189 219 P CA 0.418 63.558 63.100 0.067 0.000 0.780 219 P CB 0.065 31.802 31.700 0.062 0.000 0.772 220 K N 0.000 120.429 120.400 0.049 0.000 2.780 220 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 220 K CA 0.000 56.311 56.287 0.040 0.000 0.838 220 K CB 0.000 32.523 32.500 0.038 0.000 1.064 220 K HN 0.000 nan 8.250 nan 0.000 0.543