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 1gig_1_L DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSTGAVT TSNYANWVQE KPDHLFTGLI DATA SEQUENCE GGTNNRAPGV PARFSGSLIG DKAALTITGA QTEDEAIYFc ALWYSNHWVF DATA SEQUENCE GGGTKLTVLG QPKSSPSVTL FPPSSEELET NKATLVcTIT DFYPGVVTVD DATA SEQUENCE WKVDGTPVTQ GMETTQPSKQ SNNKYMASSY LTLTARAWER HSSYScQVTH DATA SEQUENCE EGHTVEKSLS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.910 176.000 -0.150 0.000 1.003 1 Q CA 0.000 55.750 55.803 -0.088 0.000 1.022 1 Q CB 0.000 28.689 28.738 -0.082 0.000 1.108 2 A N 0.952 123.660 122.820 -0.187 0.000 2.451 2 A HA 0.077 4.406 4.320 0.015 0.000 0.273 2 A C -1.214 176.288 177.584 -0.137 0.000 1.384 2 A CA 0.470 52.285 52.037 -0.370 0.000 0.719 2 A CB -1.636 16.923 19.000 -0.736 0.000 1.146 2 A HN 0.801 nan 8.150 nan 0.000 0.353 3 V N 2.937 122.829 119.914 -0.038 0.000 2.407 3 V HA 0.546 4.675 4.120 0.015 0.000 0.291 3 V C 0.346 176.491 176.094 0.085 0.000 1.018 3 V CA -0.496 61.825 62.300 0.034 0.000 0.842 3 V CB 1.853 33.690 31.823 0.025 0.000 0.996 3 V HN 0.889 nan 8.190 nan 0.000 0.426 4 V N 4.823 124.812 119.914 0.126 0.000 2.394 4 V HA 0.634 4.763 4.120 0.015 0.000 0.282 4 V C 0.387 176.553 176.094 0.120 0.000 1.031 4 V CA -0.293 62.090 62.300 0.139 0.000 0.881 4 V CB 2.005 33.929 31.823 0.167 0.000 0.982 4 V HN 1.010 nan 8.190 nan 0.000 0.451 5 T N 2.569 117.185 114.554 0.103 0.000 2.887 5 T HA 0.803 5.162 4.350 0.015 0.000 0.288 5 T C -0.789 173.974 174.700 0.105 0.000 1.021 5 T CA -0.839 61.321 62.100 0.100 0.000 1.000 5 T CB 2.167 71.085 68.868 0.084 0.000 1.034 5 T HN 0.598 nan 8.240 nan 0.000 0.467 6 Q N 0.517 120.384 119.800 0.111 0.000 2.456 6 Q HA 0.473 4.822 4.340 0.015 0.000 0.283 6 Q C -1.099 174.967 176.000 0.111 0.000 1.084 6 Q CA -1.142 54.740 55.803 0.131 0.000 0.801 6 Q CB 2.126 30.951 28.738 0.146 0.000 1.434 6 Q HN 0.660 nan 8.270 nan 0.000 0.419 7 E N 0.386 120.653 120.200 0.113 0.000 2.418 7 E HA -0.040 4.319 4.350 0.015 0.000 0.261 7 E C 0.456 177.101 176.600 0.076 0.000 1.070 7 E CA 0.427 56.877 56.400 0.084 0.000 0.931 7 E CB 0.543 30.288 29.700 0.076 0.000 0.954 7 E HN 0.665 nan 8.360 nan 0.000 0.439 8 S N 0.727 116.463 115.700 0.060 0.000 2.458 8 S HA 0.336 4.815 4.470 0.015 0.000 0.223 8 S C 0.634 175.260 174.600 0.044 0.000 1.019 8 S CA 0.092 58.323 58.200 0.050 0.000 0.937 8 S CB 0.410 63.638 63.200 0.048 0.000 0.788 8 S HN 0.533 nan 8.310 nan 0.000 0.511 9 A N 0.537 123.384 122.820 0.045 0.000 2.520 9 A HA 0.770 5.099 4.320 0.015 0.000 0.298 9 A C -1.605 176.004 177.584 0.041 0.000 1.051 9 A CA -0.561 51.501 52.037 0.042 0.000 0.690 9 A CB 1.381 20.401 19.000 0.032 0.000 1.281 9 A HN 0.233 nan 8.150 nan 0.000 0.402 10 L N 0.283 121.532 121.223 0.044 0.000 2.424 10 L HA 0.891 5.240 4.340 0.015 0.000 0.258 10 L C -0.012 176.877 176.870 0.031 0.000 0.995 10 L CA 0.059 54.918 54.840 0.032 0.000 0.821 10 L CB 2.320 44.395 42.059 0.027 0.000 1.383 10 L HN 0.927 nan 8.230 nan 0.000 0.410 11 T N 0.286 114.851 114.554 0.018 0.000 2.933 11 T HA 0.796 5.155 4.350 0.015 0.000 0.305 11 T C -0.952 173.751 174.700 0.005 0.000 1.092 11 T CA -0.119 61.991 62.100 0.018 0.000 1.008 11 T CB 1.415 70.293 68.868 0.016 0.000 1.102 11 T HN 0.741 nan 8.240 nan 0.000 0.469 12 T N 1.486 116.044 114.554 0.005 0.000 2.696 12 T HA 0.822 5.181 4.350 0.015 0.000 0.291 12 T C -1.339 173.360 174.700 -0.002 0.000 1.095 12 T CA -0.348 61.747 62.100 -0.009 0.000 1.026 12 T CB 1.438 70.289 68.868 -0.028 0.000 1.390 12 T HN 1.025 nan 8.240 nan 0.000 0.513 13 S N 1.131 116.825 115.700 -0.011 0.000 2.595 13 S HA 0.765 5.244 4.470 0.015 0.000 0.281 13 S C -3.181 171.409 174.600 -0.016 0.000 1.117 13 S CA -1.598 56.598 58.200 -0.006 0.000 0.873 13 S CB 1.338 64.536 63.200 -0.005 0.000 1.108 13 S HN 0.511 nan 8.310 nan 0.000 0.477 14 P HA 0.287 nan 4.420 nan 0.000 0.262 14 P C 1.122 178.405 177.300 -0.029 0.000 1.182 14 P CA 1.461 64.549 63.100 -0.021 0.000 0.761 14 P CB 0.063 31.756 31.700 -0.013 0.000 0.795 15 G N 1.156 109.931 108.800 -0.042 0.000 2.217 15 G HA2 -0.189 3.780 3.960 0.015 0.000 0.246 15 G HA3 -0.189 3.780 3.960 0.015 0.000 0.246 15 G C 0.182 175.050 174.900 -0.053 0.000 0.990 15 G CA -0.239 44.834 45.100 -0.045 0.000 0.627 15 G HN 0.522 nan 8.290 nan 0.000 0.522 16 E N 0.703 120.871 120.200 -0.054 0.000 2.312 16 E HA 0.552 4.911 4.350 0.015 0.000 0.259 16 E C -0.005 176.544 176.600 -0.084 0.000 1.122 16 E CA -0.087 56.278 56.400 -0.059 0.000 0.922 16 E CB 0.685 30.357 29.700 -0.047 0.000 1.109 16 E HN 0.142 nan 8.360 nan 0.000 0.442 17 T N 0.780 115.284 114.554 -0.084 0.000 2.837 17 T HA 0.468 4.828 4.350 0.015 0.000 0.285 17 T C -0.225 174.411 174.700 -0.106 0.000 0.984 17 T CA -0.629 61.407 62.100 -0.108 0.000 1.049 17 T CB 0.796 69.608 68.868 -0.094 0.000 0.947 17 T HN 0.180 nan 8.240 nan 0.000 0.472 18 V N 2.092 121.924 119.914 -0.137 0.000 2.709 18 V HA 0.652 4.782 4.120 0.015 0.000 0.308 18 V C -0.105 175.894 176.094 -0.158 0.000 1.062 18 V CA -0.959 61.265 62.300 -0.127 0.000 0.901 18 V CB 2.067 33.809 31.823 -0.135 0.000 1.003 18 V HN 0.879 nan 8.190 nan 0.000 0.425 19 T N 5.646 120.126 114.554 -0.122 0.000 2.792 19 T HA 0.670 5.029 4.350 0.015 0.000 0.280 19 T C -0.477 174.161 174.700 -0.103 0.000 0.990 19 T CA -0.378 61.644 62.100 -0.130 0.000 0.960 19 T CB 1.013 69.833 68.868 -0.081 0.000 0.939 19 T HN 0.480 nan 8.240 nan 0.000 0.439 20 L N 3.644 124.776 121.223 -0.151 0.000 2.325 20 L HA 0.711 5.060 4.340 0.015 0.000 0.278 20 L C 0.757 177.688 176.870 0.102 0.000 1.023 20 L CA -0.957 53.859 54.840 -0.039 0.000 0.811 20 L CB 1.629 43.642 42.059 -0.075 0.000 1.249 20 L HN 0.712 nan 8.230 nan 0.000 0.431 21 T N -1.365 113.329 114.554 0.234 0.000 2.924 21 T HA 0.537 4.896 4.350 0.015 0.000 0.291 21 T C -0.742 174.176 174.700 0.363 0.000 1.045 21 T CA -0.734 61.544 62.100 0.297 0.000 1.015 21 T CB 2.024 70.989 68.868 0.162 0.000 1.103 21 T HN 0.675 nan 8.240 nan 0.000 0.496 22 c N 2.672 121.458 118.600 0.311 0.000 2.432 22 c HA 0.752 5.331 4.570 0.015 0.000 0.334 22 c C -0.352 173.808 174.090 0.116 0.000 1.155 22 c CA -0.605 55.818 56.329 0.156 0.000 1.335 22 c CB 0.340 42.855 42.510 0.010 0.000 1.964 22 c HN 1.070 nan 8.230 nan 0.000 0.444 23 R N 3.734 124.293 120.500 0.098 0.000 2.637 23 R HA 0.596 4.945 4.340 0.015 0.000 0.291 23 R C -0.638 175.720 176.300 0.096 0.000 0.963 23 R CA -0.050 56.104 56.100 0.090 0.000 0.901 23 R CB 2.028 32.379 30.300 0.085 0.000 1.160 23 R HN 0.749 nan 8.270 nan 0.000 0.457 24 S N 0.805 116.567 115.700 0.103 0.000 2.480 24 S HA 0.086 4.565 4.470 0.015 0.000 0.286 24 S C 1.277 175.936 174.600 0.099 0.000 1.180 24 S CA -0.384 57.905 58.200 0.148 0.000 1.075 24 S CB 1.251 64.572 63.200 0.201 0.000 0.996 24 S HN 0.706 nan 8.310 nan 0.000 0.487 25 S N 3.562 119.307 115.700 0.076 0.000 2.402 25 S HA -0.098 4.381 4.470 0.015 0.000 0.229 25 S C 1.646 176.261 174.600 0.025 0.000 1.021 25 S CA 1.536 59.759 58.200 0.038 0.000 0.974 25 S CB -0.848 62.361 63.200 0.015 0.000 0.800 25 S HN 0.707 nan 8.310 nan 0.000 0.484 26 T N 1.290 115.860 114.554 0.027 0.000 2.995 26 T HA 0.438 4.797 4.350 0.015 0.000 0.269 26 T C 0.852 175.576 174.700 0.039 0.000 1.091 26 T CA 1.019 63.131 62.100 0.021 0.000 1.128 26 T CB -0.499 68.370 68.868 0.002 0.000 0.891 26 T HN 0.868 nan 8.240 nan 0.000 0.492 27 G N -0.147 108.686 108.800 0.054 0.000 2.350 27 G HA2 0.454 4.423 3.960 0.015 0.000 0.276 27 G HA3 0.454 4.423 3.960 0.015 0.000 0.276 27 G C -1.254 173.673 174.900 0.045 0.000 1.313 27 G CA -0.484 44.641 45.100 0.041 0.000 0.903 27 G HN 0.309 nan 8.290 nan 0.000 0.490 28 A N -0.782 122.056 122.820 0.030 0.000 2.445 28 A HA 0.587 4.916 4.320 0.015 0.000 0.242 28 A C 0.623 178.217 177.584 0.016 0.000 1.075 28 A CA 0.107 52.159 52.037 0.025 0.000 0.777 28 A CB 0.435 19.445 19.000 0.016 0.000 1.013 28 A HN 1.616 nan 8.150 nan 0.000 0.493 29 V N 2.517 122.441 119.914 0.017 0.000 2.583 29 V HA 0.394 4.523 4.120 0.015 0.000 0.287 29 V C 0.822 176.905 176.094 -0.018 0.000 1.051 29 V CA 0.144 62.438 62.300 -0.009 0.000 1.010 29 V CB 1.056 32.888 31.823 0.014 0.000 0.988 29 V HN 1.009 nan 8.190 nan 0.000 0.478 30 T N 2.454 116.973 114.554 -0.059 0.000 2.926 30 T HA 0.220 4.579 4.350 0.015 0.000 0.289 30 T C 1.177 175.822 174.700 -0.093 0.000 1.054 30 T CA -0.200 61.860 62.100 -0.066 0.000 1.015 30 T CB 1.867 70.682 68.868 -0.087 0.000 1.167 30 T HN 0.756 nan 8.240 nan 0.000 0.526 31 T N 1.287 115.797 114.554 -0.074 0.000 2.720 31 T HA -0.088 4.271 4.350 0.015 0.000 0.268 31 T C 1.966 176.529 174.700 -0.228 0.000 1.037 31 T CA 1.717 63.783 62.100 -0.056 0.000 1.144 31 T CB -0.333 68.535 68.868 -0.001 0.000 0.864 31 T HN 0.492 nan 8.240 nan 0.000 0.444 32 S N 1.358 116.851 115.700 -0.345 0.000 2.537 32 S HA -0.027 4.452 4.470 0.015 0.000 0.240 32 S C 1.528 175.618 174.600 -0.850 0.000 0.981 32 S CA 0.655 58.464 58.200 -0.652 0.000 0.948 32 S CB -0.354 62.648 63.200 -0.331 0.000 0.759 32 S HN 0.583 nan 8.310 nan 0.000 0.531 33 N N 0.077 118.438 118.700 -0.565 0.000 2.353 33 N HA 0.113 4.862 4.740 0.015 0.000 0.185 33 N C -0.756 174.595 175.510 -0.264 0.000 1.098 33 N CA -0.117 52.650 53.050 -0.472 0.000 0.872 33 N CB -0.087 38.160 38.487 -0.401 0.000 0.970 33 N HN 0.203 nan 8.380 nan 0.000 0.467 34 Y N -0.395 119.889 120.300 -0.026 0.000 3.001 34 Y HA -0.280 4.279 4.550 0.015 0.000 0.207 34 Y C 0.548 176.544 175.900 0.160 0.000 1.231 34 Y CA -0.499 57.629 58.100 0.046 0.000 1.024 34 Y CB -2.745 35.707 38.460 -0.014 0.000 1.267 34 Y HN 0.039 nan 8.280 nan 0.000 0.501 35 A N 1.068 124.012 122.820 0.207 0.000 2.583 35 A HA 0.074 4.403 4.320 0.015 0.000 0.249 35 A C 0.716 178.405 177.584 0.175 0.000 1.035 35 A CA 0.370 52.490 52.037 0.140 0.000 0.777 35 A CB 0.001 19.062 19.000 0.101 0.000 0.942 35 A HN 0.613 nan 8.150 nan 0.000 0.516 36 N N 1.455 120.177 118.700 0.037 0.000 2.362 36 N HA 0.444 5.194 4.740 0.015 0.000 0.298 36 N C -1.636 173.813 175.510 -0.103 0.000 1.048 36 N CA -0.173 52.881 53.050 0.006 0.000 0.858 36 N CB 1.261 39.624 38.487 -0.206 0.000 1.218 36 N HN 0.717 nan 8.380 nan 0.000 0.488 37 W N 1.986 123.356 121.300 0.117 0.000 2.475 37 W HA 0.445 5.115 4.660 0.015 0.000 0.320 37 W C -0.564 176.073 176.519 0.197 0.000 1.022 37 W CA -0.574 56.885 57.345 0.189 0.000 1.240 37 W CB 1.275 30.845 29.460 0.183 0.000 1.328 37 W HN -0.003 nan 8.180 nan 0.000 0.439 38 V N 3.429 123.626 119.914 0.472 0.000 2.513 38 V HA 0.376 4.505 4.120 0.015 0.000 0.299 38 V C -0.198 176.143 176.094 0.411 0.000 1.035 38 V CA -1.098 61.444 62.300 0.403 0.000 0.889 38 V CB 1.626 33.689 31.823 0.401 0.000 0.988 38 V HN 0.478 nan 8.190 nan 0.000 0.440 39 Q N 3.035 122.973 119.800 0.230 0.000 2.293 39 Q HA 0.408 4.757 4.340 0.015 0.000 0.261 39 Q C -0.693 175.244 176.000 -0.104 0.000 0.960 39 Q CA -0.431 55.362 55.803 -0.015 0.000 0.882 39 Q CB 1.664 30.331 28.738 -0.118 0.000 1.275 39 Q HN 0.840 nan 8.270 nan 0.000 0.445 40 E N 3.965 124.024 120.200 -0.235 0.000 2.113 40 E HA 0.229 4.588 4.350 0.015 0.000 0.273 40 E C -1.089 175.282 176.600 -0.381 0.000 0.924 40 E CA -0.576 55.523 56.400 -0.502 0.000 0.764 40 E CB 0.814 30.280 29.700 -0.389 0.000 1.104 40 E HN 0.307 nan 8.360 nan 0.000 0.406 41 K N 4.503 124.678 120.400 -0.376 0.000 2.164 41 K HA 0.401 4.730 4.320 0.015 0.000 0.258 41 K C -2.555 173.889 176.600 -0.260 0.000 0.951 41 K CA -2.507 53.630 56.287 -0.250 0.000 0.844 41 K CB 1.472 33.863 32.500 -0.181 0.000 1.099 41 K HN 0.405 nan 8.250 nan 0.000 0.435 42 P HA -0.072 nan 4.420 nan 0.000 0.257 42 P C -1.131 176.036 177.300 -0.221 0.000 1.162 42 P CA 0.611 63.587 63.100 -0.206 0.000 0.762 42 P CB 0.068 31.673 31.700 -0.159 0.000 0.753 43 D N 1.911 122.126 120.400 -0.308 0.000 3.293 43 D HA -0.141 4.508 4.640 0.015 0.000 0.252 43 D C -0.471 175.700 176.300 -0.216 0.000 1.073 43 D CA 0.512 54.314 54.000 -0.329 0.000 0.957 43 D CB -2.482 38.228 40.800 -0.149 0.000 0.987 43 D HN 0.656 nan 8.370 nan 0.000 0.422 44 H N -1.227 117.787 119.070 -0.093 0.000 2.315 44 H HA -0.195 4.371 4.556 0.016 0.000 0.324 44 H C 0.146 175.397 175.328 -0.128 0.000 0.996 44 H CA 0.551 56.535 56.048 -0.108 0.000 1.090 44 H CB -1.150 28.672 29.762 0.101 0.000 1.580 44 H HN 0.395 nan 8.280 nan 0.000 0.374 45 L N 1.345 122.420 121.223 -0.247 0.000 2.262 45 L HA 0.393 4.742 4.340 0.015 0.000 0.288 45 L C -0.022 176.641 176.870 -0.344 0.000 1.035 45 L CA -0.389 54.356 54.840 -0.158 0.000 0.820 45 L CB 0.489 42.474 42.059 -0.124 0.000 1.204 45 L HN 0.116 nan 8.230 nan 0.000 0.424 46 F N 1.166 121.115 119.950 -0.001 0.000 2.436 46 F HA 0.534 5.071 4.527 0.017 0.000 0.340 46 F C 0.503 176.296 175.800 -0.010 0.000 1.113 46 F CA -0.347 57.650 58.000 -0.006 0.000 1.022 46 F CB 2.174 41.157 39.000 -0.029 0.000 1.128 46 F HN 0.269 nan 8.300 nan 0.000 0.466 47 T N 2.068 116.709 114.554 0.145 0.000 2.879 47 T HA 0.481 4.840 4.350 0.015 0.000 0.290 47 T C 0.011 174.767 174.700 0.093 0.000 0.993 47 T CA -0.903 61.242 62.100 0.074 0.000 0.975 47 T CB 1.556 70.424 68.868 -0.001 0.000 0.981 47 T HN 0.810 nan 8.240 nan 0.000 0.439 48 G N 2.110 110.953 108.800 0.071 0.000 2.358 48 G HA2 0.455 4.424 3.960 0.015 0.000 0.273 48 G HA3 0.455 4.424 3.960 0.015 0.000 0.273 48 G C 0.348 175.275 174.900 0.045 0.000 1.215 48 G CA -0.325 44.820 45.100 0.074 0.000 0.910 48 G HN 0.521 nan 8.290 nan 0.000 0.467 49 L N 2.776 124.043 121.223 0.074 0.000 2.262 49 L HA 0.479 4.828 4.340 0.015 0.000 0.197 49 L C 1.005 177.906 176.870 0.051 0.000 1.073 49 L CA 0.778 55.616 54.840 -0.004 0.000 0.800 49 L CB -0.392 41.635 42.059 -0.054 0.000 0.987 49 L HN 0.442 nan 8.230 nan 0.000 0.470 50 I N -1.394 119.271 120.570 0.158 0.000 2.647 50 I HA 0.590 4.769 4.170 0.015 0.000 0.295 50 I C -0.205 176.037 176.117 0.208 0.000 1.078 50 I CA -0.424 60.989 61.300 0.189 0.000 1.048 50 I CB 2.091 40.235 38.000 0.241 0.000 1.239 50 I HN 0.077 nan 8.210 nan 0.000 0.421 51 G N 2.179 111.073 108.800 0.156 0.000 2.574 51 G HA2 0.520 4.489 3.960 0.015 0.000 0.299 51 G HA3 0.520 4.489 3.960 0.015 0.000 0.299 51 G C 0.150 175.142 174.900 0.154 0.000 1.298 51 G CA -0.445 44.735 45.100 0.133 0.000 0.952 51 G HN 1.021 nan 8.290 nan 0.000 0.477 52 G N -0.033 108.876 108.800 0.183 0.000 2.393 52 G HA2 0.043 4.012 3.960 0.015 0.000 0.299 52 G HA3 0.043 4.012 3.960 0.015 0.000 0.299 52 G C 1.104 176.130 174.900 0.211 0.000 0.990 52 G CA 1.275 46.503 45.100 0.213 0.000 1.118 52 G HN 2.029 nan 8.290 nan 0.000 0.513 53 T N -1.946 112.752 114.554 0.240 0.000 12.655 53 T HA -0.384 3.975 4.350 0.015 0.000 0.417 53 T C 1.424 176.254 174.700 0.216 0.000 1.457 53 T CA 2.456 64.697 62.100 0.236 0.000 2.398 53 T CB -1.401 67.569 68.868 0.169 0.000 2.819 53 T HN 1.792 nan 8.240 nan 0.000 0.750 54 N N 0.982 119.775 118.700 0.155 0.000 2.232 54 N HA 0.226 4.975 4.740 0.015 0.000 0.240 54 N C -0.936 174.628 175.510 0.091 0.000 1.307 54 N CA -0.436 52.681 53.050 0.113 0.000 0.859 54 N CB 0.412 38.949 38.487 0.083 0.000 1.260 54 N HN 0.388 nan 8.380 nan 0.000 0.501 55 N N 1.537 120.297 118.700 0.099 0.000 2.485 55 N HA 0.155 4.904 4.740 0.015 0.000 0.243 55 N C -1.010 174.544 175.510 0.074 0.000 0.987 55 N CA -0.515 52.578 53.050 0.072 0.000 0.940 55 N CB 1.421 39.942 38.487 0.057 0.000 1.122 55 N HN 0.177 nan 8.380 nan 0.000 0.509 56 R N 1.877 122.415 120.500 0.064 0.000 2.489 56 R HA 0.341 4.690 4.340 0.015 0.000 0.287 56 R C -0.020 176.302 176.300 0.037 0.000 1.053 56 R CA -0.344 55.790 56.100 0.057 0.000 1.036 56 R CB 0.377 30.715 30.300 0.063 0.000 0.966 56 R HN 0.611 nan 8.270 nan 0.000 0.432 57 A N 6.074 128.909 122.820 0.024 0.000 2.425 57 A HA 0.199 4.529 4.320 0.015 0.000 0.242 57 A C -1.556 176.034 177.584 0.009 0.000 1.077 57 A CA -1.265 50.779 52.037 0.012 0.000 0.781 57 A CB 0.015 19.017 19.000 0.003 0.000 1.020 57 A HN 0.719 nan 8.150 nan 0.000 0.494 58 P HA -0.107 nan 4.420 nan 0.000 0.215 58 P C 1.429 178.733 177.300 0.007 0.000 1.153 58 P CA 1.929 65.034 63.100 0.008 0.000 0.853 58 P CB -0.002 31.701 31.700 0.005 0.000 0.788 59 G N -0.714 108.086 108.800 0.000 0.000 2.744 59 G HA2 0.027 3.996 3.960 0.015 0.000 0.211 59 G HA3 0.027 3.996 3.960 0.015 0.000 0.211 59 G C 0.385 175.284 174.900 -0.002 0.000 1.143 59 G CA -0.018 45.081 45.100 -0.001 0.000 0.788 59 G HN 0.177 nan 8.290 nan 0.000 0.534 60 V N 1.749 121.657 119.914 -0.011 0.000 2.614 60 V HA 0.189 4.318 4.120 0.015 0.000 0.291 60 V C -1.728 174.400 176.094 0.056 0.000 1.049 60 V CA -1.550 60.734 62.300 -0.026 0.000 1.038 60 V CB 1.296 33.065 31.823 -0.090 0.000 0.980 60 V HN 0.050 nan 8.190 nan 0.000 0.481 61 P HA 0.082 nan 4.420 nan 0.000 0.266 61 P C 0.543 177.976 177.300 0.222 0.000 1.195 61 P CA 0.090 63.306 63.100 0.193 0.000 0.768 61 P CB 0.599 32.471 31.700 0.286 0.000 0.838 62 A N 4.207 127.099 122.820 0.120 0.000 2.178 62 A HA -0.207 4.122 4.320 0.015 0.000 0.218 62 A C 1.849 179.469 177.584 0.061 0.000 1.157 62 A CA 1.283 53.370 52.037 0.083 0.000 0.689 62 A CB -0.851 18.174 19.000 0.041 0.000 0.787 62 A HN 0.686 nan 8.150 nan 0.000 0.465 63 R N -1.986 118.536 120.500 0.037 0.000 2.316 63 R HA 0.101 4.450 4.340 0.015 0.000 0.202 63 R C -0.630 175.501 176.300 -0.282 0.000 1.029 63 R CA 0.240 56.263 56.100 -0.129 0.000 1.018 63 R CB -0.412 29.765 30.300 -0.203 0.000 0.888 63 R HN 0.319 nan 8.270 nan 0.000 0.471 64 F N 1.954 121.870 119.950 -0.056 0.000 2.410 64 F HA 0.312 4.848 4.527 0.014 0.000 0.349 64 F C 0.346 176.095 175.800 -0.085 0.000 1.117 64 F CA -0.365 57.583 58.000 -0.088 0.000 1.104 64 F CB 1.668 40.634 39.000 -0.056 0.000 1.122 64 F HN 0.084 nan 8.300 nan 0.000 0.483 65 S N 1.792 117.499 115.700 0.012 0.000 2.595 65 S HA 0.948 5.427 4.470 0.015 0.000 0.281 65 S C -0.634 173.924 174.600 -0.071 0.000 1.117 65 S CA -0.842 57.352 58.200 -0.009 0.000 0.873 65 S CB 1.885 65.068 63.200 -0.028 0.000 1.108 65 S HN 0.863 nan 8.310 nan 0.000 0.477 66 G N 0.229 109.011 108.800 -0.030 0.000 2.524 66 G HA2 0.758 4.727 3.960 0.015 0.000 0.310 66 G HA3 0.758 4.727 3.960 0.015 0.000 0.310 66 G C -0.726 174.193 174.900 0.031 0.000 1.279 66 G CA -0.423 44.657 45.100 -0.034 0.000 0.974 66 G HN 1.644 nan 8.290 nan 0.000 0.484 67 S N -0.357 115.376 115.700 0.056 0.000 2.672 67 S HA 0.673 5.152 4.470 0.015 0.000 0.271 67 S C -1.918 172.742 174.600 0.100 0.000 1.171 67 S CA -0.802 57.438 58.200 0.066 0.000 0.817 67 S CB 1.581 64.798 63.200 0.029 0.000 1.150 67 S HN 0.569 nan 8.310 nan 0.000 0.478 68 L N 1.303 122.573 121.223 0.078 0.000 2.280 68 L HA 0.594 4.943 4.340 0.015 0.000 0.287 68 L C -0.930 175.974 176.870 0.057 0.000 1.023 68 L CA -0.584 54.302 54.840 0.078 0.000 0.819 68 L CB 0.751 42.847 42.059 0.062 0.000 1.212 68 L HN 0.696 nan 8.230 nan 0.000 0.420 69 I N 4.762 125.369 120.570 0.062 0.000 2.347 69 I HA 0.458 4.637 4.170 0.015 0.000 0.283 69 I C 1.129 177.273 176.117 0.044 0.000 1.058 69 I CA -0.185 61.141 61.300 0.044 0.000 1.202 69 I CB 0.563 38.587 38.000 0.040 0.000 1.386 69 I HN 0.799 nan 8.210 nan 0.000 0.475 70 G N 6.046 114.867 108.800 0.034 0.000 2.565 70 G HA2 -0.356 3.613 3.960 0.015 0.000 0.295 70 G HA3 -0.356 3.613 3.960 0.015 0.000 0.295 70 G C 0.590 175.511 174.900 0.035 0.000 1.165 70 G CA 0.547 45.666 45.100 0.031 0.000 0.977 70 G HN 0.749 nan 8.290 nan 0.000 0.546 71 D N 1.513 121.935 120.400 0.038 0.000 2.339 71 D HA 0.223 4.872 4.640 0.015 0.000 0.217 71 D C 0.834 177.165 176.300 0.051 0.000 1.050 71 D CA 0.784 54.807 54.000 0.039 0.000 0.856 71 D CB 0.200 41.021 40.800 0.035 0.000 0.922 71 D HN 0.632 nan 8.370 nan 0.000 0.518 72 K N -0.206 120.233 120.400 0.066 0.000 2.395 72 K HA 0.714 5.043 4.320 0.015 0.000 0.247 72 K C -0.870 175.804 176.600 0.123 0.000 0.973 72 K CA -0.992 55.351 56.287 0.092 0.000 0.828 72 K CB 2.491 35.054 32.500 0.105 0.000 1.272 72 K HN 0.003 nan 8.250 nan 0.000 0.439 73 A N 0.832 123.756 122.820 0.173 0.000 2.304 73 A HA 0.783 5.112 4.320 0.015 0.000 0.301 73 A C -0.884 176.936 177.584 0.393 0.000 1.132 73 A CA -0.387 51.815 52.037 0.275 0.000 0.819 73 A CB 0.780 19.964 19.000 0.308 0.000 1.094 73 A HN 0.670 nan 8.150 nan 0.000 0.492 74 A N 1.059 124.080 122.820 0.334 0.000 2.449 74 A HA 0.661 4.990 4.320 0.015 0.000 0.302 74 A C -1.323 176.147 177.584 -0.190 0.000 1.048 74 A CA -0.448 51.673 52.037 0.140 0.000 0.708 74 A CB 1.297 20.320 19.000 0.038 0.000 1.274 74 A HN 1.585 nan 8.150 nan 0.000 0.410 75 L N 1.714 122.547 121.223 -0.651 0.000 2.319 75 L HA 0.722 5.071 4.340 0.015 0.000 0.281 75 L C -0.511 176.065 176.870 -0.490 0.000 1.005 75 L CA 0.348 54.640 54.840 -0.913 0.000 0.828 75 L CB 1.608 42.642 42.059 -1.709 0.000 1.227 75 L HN 0.617 nan 8.230 nan 0.000 0.415 76 T N 6.503 120.858 114.554 -0.332 0.000 2.797 76 T HA 0.612 4.971 4.350 0.015 0.000 0.279 76 T C -0.124 174.383 174.700 -0.321 0.000 0.991 76 T CA -0.145 61.795 62.100 -0.267 0.000 0.979 76 T CB 0.985 69.749 68.868 -0.174 0.000 0.943 76 T HN 0.438 nan 8.240 nan 0.000 0.444 77 I N 2.940 123.286 120.570 -0.375 0.000 2.354 77 I HA 0.270 4.449 4.170 0.015 0.000 0.286 77 I C 0.154 176.074 176.117 -0.329 0.000 1.007 77 I CA -0.686 60.305 61.300 -0.515 0.000 1.167 77 I CB 1.272 38.895 38.000 -0.629 0.000 1.320 77 I HN 0.491 nan 8.210 nan 0.000 0.458 78 T N 4.703 119.086 114.554 -0.286 0.000 2.811 78 T HA 0.443 4.802 4.350 0.015 0.000 0.309 78 T C 0.680 175.280 174.700 -0.166 0.000 1.005 78 T CA -0.343 61.647 62.100 -0.183 0.000 0.955 78 T CB 0.731 69.517 68.868 -0.136 0.000 0.970 78 T HN 1.035 nan 8.240 nan 0.000 0.496 79 G N 2.800 111.515 108.800 -0.142 0.000 2.545 79 G HA2 0.073 4.042 3.960 0.015 0.000 0.279 79 G HA3 0.073 4.042 3.960 0.015 0.000 0.279 79 G C 0.167 174.988 174.900 -0.131 0.000 1.131 79 G CA -0.573 44.461 45.100 -0.111 0.000 1.100 79 G HN 1.118 nan 8.290 nan 0.000 0.525 80 A N 0.756 123.492 122.820 -0.139 0.000 2.531 80 A HA 0.564 4.893 4.320 0.015 0.000 0.236 80 A C 0.630 178.173 177.584 -0.069 0.000 1.062 80 A CA 0.511 52.468 52.037 -0.133 0.000 0.760 80 A CB 0.400 19.332 19.000 -0.114 0.000 0.995 80 A HN 0.623 nan 8.150 nan 0.000 0.501 81 Q N 0.295 120.071 119.800 -0.041 0.000 2.297 81 Q HA 0.367 4.716 4.340 0.015 0.000 0.268 81 Q C 1.424 177.437 176.000 0.022 0.000 1.045 81 Q CA 0.231 56.031 55.803 -0.004 0.000 0.861 81 Q CB 1.226 29.970 28.738 0.011 0.000 1.344 81 Q HN 0.923 nan 8.270 nan 0.000 0.452 82 T N -2.034 112.532 114.554 0.020 0.000 2.849 82 T HA -0.165 4.194 4.350 0.015 0.000 0.270 82 T C 1.023 175.754 174.700 0.052 0.000 1.066 82 T CA 1.570 63.688 62.100 0.031 0.000 1.130 82 T CB 0.062 68.932 68.868 0.003 0.000 0.864 82 T HN 0.645 nan 8.240 nan 0.000 0.481 83 E N 1.288 121.520 120.200 0.053 0.000 2.502 83 E HA -0.049 4.310 4.350 0.015 0.000 0.194 83 E C 0.594 177.270 176.600 0.126 0.000 1.062 83 E CA 0.417 56.857 56.400 0.067 0.000 0.867 83 E CB -0.263 29.467 29.700 0.050 0.000 0.888 83 E HN 0.449 nan 8.360 nan 0.000 0.510 84 D N 1.566 122.063 120.400 0.162 0.000 2.348 84 D HA -0.053 4.596 4.640 0.015 0.000 0.211 84 D C 0.200 176.683 176.300 0.305 0.000 0.998 84 D CA 0.255 54.428 54.000 0.288 0.000 0.873 84 D CB -0.059 40.869 40.800 0.213 0.000 0.925 84 D HN 0.389 nan 8.370 nan 0.000 0.524 85 E N 0.759 121.070 120.200 0.184 0.000 2.341 85 E HA 0.258 4.617 4.350 0.015 0.000 0.256 85 E C -0.531 176.128 176.600 0.097 0.000 1.125 85 E CA -0.250 56.243 56.400 0.156 0.000 0.939 85 E CB 0.146 29.925 29.700 0.131 0.000 0.991 85 E HN 0.127 nan 8.360 nan 0.000 0.458 86 A N 4.147 127.003 122.820 0.061 0.000 2.483 86 A HA 0.499 4.828 4.320 0.015 0.000 0.306 86 A C -1.465 175.985 177.584 -0.224 0.000 1.137 86 A CA -0.868 51.070 52.037 -0.165 0.000 0.626 86 A CB 0.677 19.448 19.000 -0.381 0.000 1.352 86 A HN 0.505 nan 8.150 nan 0.000 0.508 87 I N 0.505 120.869 120.570 -0.344 0.000 2.377 87 I HA 0.487 4.666 4.170 0.015 0.000 0.293 87 I C -1.410 174.426 176.117 -0.468 0.000 0.987 87 I CA -0.263 60.861 61.300 -0.292 0.000 1.185 87 I CB 1.326 39.182 38.000 -0.239 0.000 1.341 87 I HN 0.526 nan 8.210 nan 0.000 0.455 88 Y N 5.569 125.814 120.300 -0.091 0.000 2.335 88 Y HA 0.537 5.095 4.550 0.014 0.000 0.338 88 Y C -0.573 175.322 175.900 -0.008 0.000 0.977 88 Y CA -0.556 57.611 58.100 0.111 0.000 1.114 88 Y CB 1.183 39.805 38.460 0.270 0.000 1.182 88 Y HN 0.294 nan 8.280 nan 0.000 0.463 89 F N 2.019 122.212 119.950 0.405 0.000 2.450 89 F HA 0.556 5.092 4.527 0.016 0.000 0.332 89 F C 0.070 175.965 175.800 0.159 0.000 1.093 89 F CA -0.881 57.300 58.000 0.302 0.000 1.003 89 F CB 1.214 40.401 39.000 0.312 0.000 1.151 89 F HN 0.430 nan 8.300 nan 0.000 0.474 90 c N 2.825 121.480 118.600 0.091 0.000 2.435 90 c HA 0.954 5.533 4.570 0.015 0.000 0.333 90 c C -0.502 173.496 174.090 -0.154 0.000 1.202 90 c CA -0.244 55.798 56.329 -0.478 0.000 1.830 90 c CB -0.091 41.981 42.510 -0.731 0.000 2.326 90 c HN 0.958 nan 8.230 nan 0.000 0.507 91 A N 5.618 128.254 122.820 -0.307 0.000 2.455 91 A HA 0.829 5.158 4.320 0.015 0.000 0.300 91 A C -1.590 176.014 177.584 0.034 0.000 1.040 91 A CA -0.449 51.382 52.037 -0.344 0.000 0.697 91 A CB 0.937 19.319 19.000 -1.031 0.000 1.265 91 A HN 0.904 nan 8.150 nan 0.000 0.407 92 L N 2.105 123.434 121.223 0.177 0.000 2.386 92 L HA 0.483 4.832 4.340 0.015 0.000 0.271 92 L C -0.626 176.123 176.870 -0.201 0.000 0.993 92 L CA -0.499 54.326 54.840 -0.025 0.000 0.819 92 L CB 1.980 43.873 42.059 -0.277 0.000 1.294 92 L HN 0.876 nan 8.230 nan 0.000 0.414 93 W N 3.542 124.343 121.300 -0.832 0.000 2.351 93 W HA 0.330 4.998 4.660 0.015 0.000 0.311 93 W C -1.595 174.356 176.519 -0.946 0.000 1.168 93 W CA -0.394 56.264 57.345 -1.145 0.000 1.200 93 W CB 1.149 29.846 29.460 -1.272 0.000 1.221 93 W HN 0.458 nan 8.180 nan 0.000 0.519 94 Y N 5.151 124.701 120.300 -1.250 0.000 2.495 94 Y HA 0.086 4.645 4.550 0.015 0.000 0.362 94 Y C 1.226 176.347 175.900 -1.298 0.000 0.956 94 Y CA -0.169 57.277 58.100 -1.090 0.000 1.127 94 Y CB 0.385 38.280 38.460 -0.941 0.000 1.173 94 Y HN 0.618 nan 8.280 nan 0.000 0.639 95 S N -0.089 114.755 115.700 -1.427 0.000 2.158 95 S HA -0.366 4.113 4.470 0.015 0.000 0.217 95 S C 1.298 175.347 174.600 -0.918 0.000 1.174 95 S CA 2.427 60.078 58.200 -0.914 0.000 1.743 95 S CB -0.833 62.159 63.200 -0.347 0.000 2.357 95 S HN 0.884 nan 8.310 nan 0.000 0.601 96 N N 0.792 118.917 118.700 -0.959 0.000 2.113 96 N HA 0.060 4.809 4.740 0.015 0.000 0.223 96 N C 0.001 175.252 175.510 -0.431 0.000 1.310 96 N CA 0.337 53.101 53.050 -0.475 0.000 0.896 96 N CB 0.636 39.062 38.487 -0.102 0.000 1.097 96 N HN 0.798 nan 8.380 nan 0.000 0.507 97 H N -1.843 116.755 119.070 -0.787 0.000 3.017 97 H HA 0.360 4.925 4.556 0.015 0.000 0.346 97 H C -1.792 173.429 175.328 -0.180 0.000 1.286 97 H CA -0.769 55.116 56.048 -0.272 0.000 1.120 97 H CB 0.436 30.151 29.762 -0.079 0.000 1.860 97 H HN -0.054 nan 8.280 nan 0.000 0.542 98 W N 0.711 122.139 121.300 0.213 0.000 2.570 98 W HA 0.563 5.233 4.660 0.016 0.000 0.337 98 W C -0.716 175.897 176.519 0.157 0.000 1.067 98 W CA -0.730 56.708 57.345 0.154 0.000 1.229 98 W CB 2.187 31.691 29.460 0.073 0.000 1.355 98 W HN 0.322 nan 8.180 nan 0.000 0.555 99 V N 3.920 124.076 119.914 0.404 0.000 2.577 99 V HA 0.373 4.502 4.120 0.015 0.000 0.303 99 V C -0.660 175.532 176.094 0.164 0.000 1.042 99 V CA -1.069 61.427 62.300 0.327 0.000 0.872 99 V CB 0.978 33.010 31.823 0.348 0.000 0.998 99 V HN 0.284 nan 8.190 nan 0.000 0.423 100 F N 2.154 122.220 119.950 0.193 0.000 2.377 100 F HA 0.729 5.265 4.527 0.015 0.000 0.328 100 F C 1.171 177.068 175.800 0.162 0.000 1.094 100 F CA 0.248 58.329 58.000 0.135 0.000 1.093 100 F CB 1.428 40.452 39.000 0.041 0.000 1.214 100 F HN 0.587 nan 8.300 nan 0.000 0.518 101 G N 0.224 109.253 108.800 0.381 0.000 2.535 101 G HA2 0.402 4.371 3.960 0.015 0.000 0.303 101 G HA3 0.402 4.371 3.960 0.015 0.000 0.303 101 G C 0.940 176.070 174.900 0.384 0.000 1.237 101 G CA -0.318 44.951 45.100 0.281 0.000 0.986 101 G HN 0.872 nan 8.290 nan 0.000 0.494 102 G N -1.506 107.451 108.800 0.262 0.000 2.484 102 G HA2 0.441 4.410 3.960 0.015 0.000 0.218 102 G HA3 0.441 4.410 3.960 0.015 0.000 0.218 102 G C 1.004 176.005 174.900 0.168 0.000 1.130 102 G CA 1.048 46.295 45.100 0.245 0.000 0.784 102 G HN 2.021 nan 8.290 nan 0.000 0.543 103 G N -1.877 106.929 108.800 0.010 0.000 2.712 103 G HA2 0.167 4.136 3.960 0.015 0.000 0.686 103 G HA3 0.167 4.136 3.960 0.015 0.000 0.686 103 G C -0.562 174.250 174.900 -0.147 0.000 1.181 103 G CA -0.379 44.459 45.100 -0.437 0.000 0.762 103 G HN 0.624 nan 8.290 nan 0.000 0.641 104 T N 1.704 116.210 114.554 -0.080 0.000 2.807 104 T HA 0.585 4.944 4.350 0.015 0.000 0.279 104 T C 0.034 174.767 174.700 0.054 0.000 0.993 104 T CA -0.597 61.537 62.100 0.056 0.000 0.970 104 T CB 1.791 70.756 68.868 0.161 0.000 0.950 104 T HN 0.704 nan 8.240 nan 0.000 0.441 105 K N 3.138 123.565 120.400 0.046 0.000 2.253 105 K HA 0.498 4.827 4.320 0.015 0.000 0.277 105 K C -1.231 175.427 176.600 0.097 0.000 1.053 105 K CA -1.031 55.285 56.287 0.048 0.000 0.892 105 K CB 0.162 32.675 32.500 0.023 0.000 1.102 105 K HN 0.459 nan 8.250 nan 0.000 0.469 106 L N 4.092 125.406 121.223 0.153 0.000 2.287 106 L HA 0.504 4.854 4.340 0.015 0.000 0.287 106 L C -0.889 176.053 176.870 0.120 0.000 1.022 106 L CA 0.207 55.143 54.840 0.159 0.000 0.814 106 L CB 1.669 43.883 42.059 0.258 0.000 1.217 106 L HN 0.668 nan 8.230 nan 0.000 0.420 107 T N 4.474 119.076 114.554 0.081 0.000 2.794 107 T HA 0.549 4.908 4.350 0.015 0.000 0.280 107 T C -0.600 174.138 174.700 0.064 0.000 0.987 107 T CA -0.395 61.748 62.100 0.071 0.000 0.993 107 T CB 1.407 70.303 68.868 0.046 0.000 0.939 107 T HN 0.309 nan 8.240 nan 0.000 0.449 108 V N 5.435 125.395 119.914 0.076 0.000 2.357 108 V HA 0.380 4.509 4.120 0.015 0.000 0.284 108 V C 0.317 176.447 176.094 0.061 0.000 1.018 108 V CA -0.858 61.477 62.300 0.057 0.000 0.841 108 V CB 0.716 32.574 31.823 0.058 0.000 0.991 108 V HN 0.736 nan 8.190 nan 0.000 0.437 109 L N 3.407 124.656 121.223 0.042 0.000 2.470 109 L HA 0.621 4.970 4.340 0.015 0.000 0.243 109 L C 1.563 178.459 176.870 0.042 0.000 1.227 109 L CA 0.579 55.446 54.840 0.045 0.000 0.824 109 L CB -0.032 42.043 42.059 0.026 0.000 1.175 109 L HN 0.858 nan 8.230 nan 0.000 0.503 110 G N -1.087 107.739 108.800 0.043 0.000 2.143 110 G HA2 -0.192 3.777 3.960 0.015 0.000 0.249 110 G HA3 -0.192 3.777 3.960 0.015 0.000 0.249 110 G C 0.191 175.111 174.900 0.034 0.000 0.981 110 G CA -0.390 44.729 45.100 0.031 0.000 0.665 110 G HN 0.484 nan 8.290 nan 0.000 0.528 111 Q N 0.399 120.242 119.800 0.071 0.000 2.394 111 Q HA 0.358 4.708 4.340 0.015 0.000 0.248 111 Q C -2.065 173.954 176.000 0.032 0.000 0.992 111 Q CA -1.018 54.813 55.803 0.048 0.000 0.888 111 Q CB 0.436 29.296 28.738 0.203 0.000 1.257 111 Q HN 0.384 nan 8.270 nan 0.000 0.462 112 P HA 0.080 nan 4.420 nan 0.000 0.281 112 P C -0.299 177.023 177.300 0.037 0.000 1.286 112 P CA -0.174 62.897 63.100 -0.048 0.000 0.772 112 P CB 0.507 32.141 31.700 -0.110 0.000 0.862 113 K N 2.557 123.037 120.400 0.134 0.000 2.237 113 K HA 0.319 4.648 4.320 0.015 0.000 0.270 113 K C -0.843 175.871 176.600 0.188 0.000 1.015 113 K CA -0.083 56.349 56.287 0.242 0.000 0.949 113 K CB 0.513 33.122 32.500 0.182 0.000 0.976 113 K HN 0.325 nan 8.250 nan 0.000 0.472 114 S N 1.441 117.297 115.700 0.259 0.000 2.575 114 S HA 0.253 4.732 4.470 0.015 0.000 0.278 114 S C -1.295 173.341 174.600 0.059 0.000 1.139 114 S CA -0.624 57.667 58.200 0.153 0.000 0.954 114 S CB 1.701 64.986 63.200 0.141 0.000 1.054 114 S HN 0.615 nan 8.310 nan 0.000 0.483 115 S N 4.354 120.052 115.700 -0.004 0.000 2.562 115 S HA 0.513 4.992 4.470 0.015 0.000 0.275 115 S C -2.273 172.312 174.600 -0.024 0.000 1.281 115 S CA -1.086 57.053 58.200 -0.102 0.000 1.045 115 S CB 0.617 63.822 63.200 0.009 0.000 0.962 115 S HN 0.485 nan 8.310 nan 0.000 0.503 116 P HA 0.165 nan 4.420 nan 0.000 0.272 116 P C -1.019 176.302 177.300 0.035 0.000 1.223 116 P CA -0.345 62.761 63.100 0.009 0.000 0.784 116 P CB 0.478 32.066 31.700 -0.187 0.000 0.923 117 S N 0.719 116.448 115.700 0.049 0.000 2.437 117 S HA 0.428 4.907 4.470 0.015 0.000 0.305 117 S C -0.093 174.496 174.600 -0.018 0.000 1.109 117 S CA -0.609 57.600 58.200 0.016 0.000 1.099 117 S CB 0.844 64.060 63.200 0.027 0.000 1.004 117 S HN 0.186 nan 8.310 nan 0.000 0.475 118 V N 3.285 123.161 119.914 -0.064 0.000 2.555 118 V HA 0.641 4.771 4.120 0.015 0.000 0.302 118 V C -0.106 175.907 176.094 -0.134 0.000 1.038 118 V CA -0.535 61.699 62.300 -0.110 0.000 0.887 118 V CB 2.024 33.756 31.823 -0.152 0.000 0.991 118 V HN 0.903 nan 8.190 nan 0.000 0.434 119 T N 5.402 119.854 114.554 -0.170 0.000 2.881 119 T HA 0.597 4.956 4.350 0.015 0.000 0.290 119 T C -1.090 173.405 174.700 -0.342 0.000 1.000 119 T CA -0.352 61.573 62.100 -0.292 0.000 0.978 119 T CB 1.678 70.319 68.868 -0.378 0.000 0.997 119 T HN 0.433 nan 8.240 nan 0.000 0.443 120 L N 3.727 124.731 121.223 -0.365 0.000 2.313 120 L HA 0.762 5.112 4.340 0.015 0.000 0.283 120 L C -1.805 174.897 176.870 -0.279 0.000 1.013 120 L CA -0.566 54.149 54.840 -0.208 0.000 0.816 120 L CB 0.385 42.396 42.059 -0.080 0.000 1.236 120 L HN 0.531 nan 8.230 nan 0.000 0.419 121 F N 6.328 126.314 119.950 0.060 0.000 2.458 121 F HA 0.666 5.203 4.527 0.017 0.000 0.336 121 F C -1.956 173.843 175.800 -0.001 0.000 1.114 121 F CA -1.906 56.112 58.000 0.031 0.000 0.987 121 F CB 1.364 40.372 39.000 0.013 0.000 1.130 121 F HN 0.419 nan 8.300 nan 0.000 0.458 122 P HA 0.255 nan 4.420 nan 0.000 0.276 122 P C -2.745 174.427 177.300 -0.214 0.000 1.252 122 P CA -1.677 61.392 63.100 -0.052 0.000 0.802 122 P CB 0.265 32.006 31.700 0.068 0.000 1.035 123 P HA 0.069 nan 4.420 nan 0.000 0.271 123 P C 0.118 177.206 177.300 -0.353 0.000 1.218 123 P CA 0.088 62.859 63.100 -0.548 0.000 0.780 123 P CB 0.138 31.255 31.700 -0.972 0.000 0.901 124 S N 0.169 115.734 115.700 -0.224 0.000 2.610 124 S HA 0.187 4.666 4.470 0.015 0.000 0.273 124 S C 1.342 175.872 174.600 -0.117 0.000 1.274 124 S CA 0.048 58.170 58.200 -0.130 0.000 1.023 124 S CB 0.573 63.715 63.200 -0.097 0.000 0.962 124 S HN 0.437 nan 8.310 nan 0.000 0.523 125 S N 1.481 117.150 115.700 -0.053 0.000 2.382 125 S HA -0.153 4.326 4.470 0.015 0.000 0.228 125 S C 1.340 175.922 174.600 -0.030 0.000 1.027 125 S CA 1.179 59.368 58.200 -0.019 0.000 0.991 125 S CB -0.804 62.405 63.200 0.014 0.000 0.823 125 S HN 0.797 nan 8.310 nan 0.000 0.469 126 E N 1.643 121.820 120.200 -0.038 0.000 2.085 126 E HA -0.113 4.246 4.350 0.015 0.000 0.194 126 E C 2.060 178.631 176.600 -0.049 0.000 0.994 126 E CA 1.433 57.811 56.400 -0.037 0.000 0.801 126 E CB -0.329 29.347 29.700 -0.040 0.000 0.743 126 E HN 0.777 nan 8.360 nan 0.000 0.453 127 E N 0.243 120.399 120.200 -0.073 0.000 2.106 127 E HA -0.131 4.228 4.350 0.015 0.000 0.192 127 E C 1.928 178.480 176.600 -0.080 0.000 0.984 127 E CA 0.529 56.877 56.400 -0.086 0.000 0.806 127 E CB -0.031 29.597 29.700 -0.119 0.000 0.750 127 E HN 0.229 nan 8.360 nan 0.000 0.458 128 L N 0.885 122.058 121.223 -0.084 0.000 2.127 128 L HA -0.184 4.165 4.340 0.015 0.000 0.211 128 L C 2.461 179.324 176.870 -0.012 0.000 1.089 128 L CA 1.095 55.907 54.840 -0.046 0.000 0.757 128 L CB -0.404 41.644 42.059 -0.017 0.000 0.899 128 L HN 0.206 nan 8.230 nan 0.000 0.434 129 E N -0.172 120.020 120.200 -0.013 0.000 2.130 129 E HA -0.249 4.111 4.350 0.015 0.000 0.196 129 E C 2.027 178.622 176.600 -0.009 0.000 0.998 129 E CA 1.938 58.335 56.400 -0.005 0.000 0.806 129 E CB -0.044 29.651 29.700 -0.008 0.000 0.738 129 E HN 0.573 nan 8.360 nan 0.000 0.459 130 T N -2.164 112.378 114.554 -0.020 0.000 3.160 130 T HA -0.056 4.303 4.350 0.015 0.000 0.257 130 T C 0.347 175.037 174.700 -0.017 0.000 1.147 130 T CA 0.838 62.925 62.100 -0.022 0.000 1.064 130 T CB -0.413 68.435 68.868 -0.033 0.000 0.949 130 T HN 0.290 nan 8.240 nan 0.000 0.526 131 N N 0.084 118.778 118.700 -0.009 0.000 2.776 131 N HA -0.117 4.632 4.740 0.015 0.000 0.250 131 N C -0.965 174.543 175.510 -0.004 0.000 1.112 131 N CA 0.438 53.490 53.050 0.003 0.000 0.733 131 N CB -0.511 37.980 38.487 0.007 0.000 1.097 131 N HN 0.305 nan 8.380 nan 0.000 0.558 132 K N 0.237 120.622 120.400 -0.027 0.000 2.443 132 K HA 0.873 5.202 4.320 0.015 0.000 0.251 132 K C -0.966 175.580 176.600 -0.090 0.000 0.972 132 K CA -0.589 55.672 56.287 -0.045 0.000 0.833 132 K CB 2.226 34.694 32.500 -0.053 0.000 1.317 132 K HN 0.109 nan 8.250 nan 0.000 0.441 133 A N 1.162 123.910 122.820 -0.119 0.000 2.414 133 A HA 0.588 4.917 4.320 0.015 0.000 0.286 133 A C -1.046 176.398 177.584 -0.232 0.000 1.073 133 A CA -0.556 51.332 52.037 -0.248 0.000 0.727 133 A CB 0.878 19.701 19.000 -0.296 0.000 1.215 133 A HN 0.463 nan 8.150 nan 0.000 0.430 134 T N 3.945 118.357 114.554 -0.236 0.000 2.792 134 T HA 0.534 4.893 4.350 0.015 0.000 0.280 134 T C -0.304 174.299 174.700 -0.163 0.000 0.990 134 T CA -0.465 61.545 62.100 -0.151 0.000 0.960 134 T CB 0.823 69.660 68.868 -0.051 0.000 0.939 134 T HN 0.460 nan 8.240 nan 0.000 0.439 135 L N 3.657 124.778 121.223 -0.169 0.000 2.289 135 L HA 0.587 4.936 4.340 0.015 0.000 0.285 135 L C -0.298 176.651 176.870 0.131 0.000 1.049 135 L CA -0.752 54.045 54.840 -0.072 0.000 0.804 135 L CB 1.519 43.495 42.059 -0.137 0.000 1.195 135 L HN 0.420 nan 8.230 nan 0.000 0.428 136 V N 2.407 122.467 119.914 0.244 0.000 2.448 136 V HA 0.286 4.415 4.120 0.015 0.000 0.295 136 V C -0.198 176.047 176.094 0.252 0.000 1.025 136 V CA -0.613 61.814 62.300 0.211 0.000 0.859 136 V CB 2.159 34.110 31.823 0.213 0.000 0.988 136 V HN 0.900 nan 8.190 nan 0.000 0.431 137 c N 5.730 124.416 118.600 0.144 0.000 2.291 137 c HA 0.704 5.283 4.570 0.015 0.000 0.322 137 c C 0.763 174.813 174.090 -0.066 0.000 1.205 137 c CA -0.262 56.056 56.329 -0.017 0.000 1.495 137 c CB -0.189 42.188 42.510 -0.222 0.000 2.127 137 c HN 1.035 nan 8.230 nan 0.000 0.452 138 T N 4.016 118.554 114.554 -0.027 0.000 2.837 138 T HA 0.744 5.103 4.350 0.015 0.000 0.285 138 T C -0.653 174.039 174.700 -0.014 0.000 0.984 138 T CA -0.463 61.645 62.100 0.013 0.000 1.049 138 T CB 0.815 69.750 68.868 0.112 0.000 0.947 138 T HN 0.545 nan 8.240 nan 0.000 0.472 139 I N 3.377 123.966 120.570 0.032 0.000 2.439 139 I HA 0.470 4.649 4.170 0.015 0.000 0.285 139 I C 0.442 176.702 176.117 0.237 0.000 1.021 139 I CA -0.662 60.675 61.300 0.060 0.000 1.091 139 I CB 2.113 40.077 38.000 -0.060 0.000 1.242 139 I HN 0.984 nan 8.210 nan 0.000 0.439 140 T N -0.353 114.334 114.554 0.221 0.000 2.888 140 T HA 0.409 4.768 4.350 0.015 0.000 0.288 140 T C -0.133 174.707 174.700 0.233 0.000 1.063 140 T CA -0.694 61.538 62.100 0.219 0.000 1.010 140 T CB 1.697 70.628 68.868 0.105 0.000 1.214 140 T HN 0.608 nan 8.240 nan 0.000 0.533 141 D N 0.568 121.030 120.400 0.103 0.000 2.701 141 D HA -0.140 4.509 4.640 0.015 0.000 0.235 141 D C -0.329 176.037 176.300 0.110 0.000 1.155 141 D CA 0.964 54.999 54.000 0.059 0.000 0.649 141 D CB -1.412 39.419 40.800 0.052 0.000 1.050 141 D HN 0.611 nan 8.370 nan 0.000 0.425 142 F N -1.004 118.957 119.950 0.019 0.000 2.483 142 F HA 0.738 5.270 4.527 0.007 0.000 0.329 142 F C -0.646 175.252 175.800 0.162 0.000 1.064 142 F CA -1.378 56.566 58.000 -0.093 0.000 0.986 142 F CB 1.335 40.111 39.000 -0.373 0.000 1.218 142 F HN -0.097 nan 8.300 nan 0.000 0.484 143 Y N 2.570 122.991 120.300 0.203 0.000 2.424 143 Y HA 0.418 4.973 4.550 0.008 0.000 0.323 143 Y C -2.924 173.205 175.900 0.382 0.000 1.174 143 Y CA -2.321 55.934 58.100 0.258 0.000 1.060 143 Y CB 2.157 40.707 38.460 0.150 0.000 1.314 143 Y HN 0.555 nan 8.280 nan 0.000 0.439 144 P HA 0.157 nan 4.420 nan 0.000 0.273 144 P C 0.237 177.278 177.300 -0.433 0.000 1.250 144 P CA 0.019 62.599 63.100 -0.867 0.000 0.793 144 P CB 0.869 32.264 31.700 -0.508 0.000 1.011 145 G N -0.539 107.643 108.800 -1.029 0.000 3.353 145 G HA2 0.333 4.302 3.960 0.015 0.000 0.247 145 G HA3 0.333 4.302 3.960 0.015 0.000 0.247 145 G C -0.372 174.320 174.900 -0.346 0.000 1.025 145 G CA 0.027 44.363 45.100 -1.274 0.000 1.863 145 G HN 0.459 nan 8.290 nan 0.000 0.635 146 V N 0.473 120.407 119.914 0.032 0.000 2.653 146 V HA 0.614 4.744 4.120 0.015 0.000 0.298 146 V C -0.610 175.498 176.094 0.024 0.000 1.097 146 V CA -0.618 61.687 62.300 0.009 0.000 0.908 146 V CB 1.796 33.567 31.823 -0.087 0.000 1.024 146 V HN 0.474 nan 8.190 nan 0.000 0.435 147 V N 3.288 123.172 119.914 -0.051 0.000 3.113 147 V HA 0.894 5.023 4.120 0.015 0.000 0.316 147 V C -0.186 175.850 176.094 -0.097 0.000 1.125 147 V CA -0.593 61.618 62.300 -0.148 0.000 1.026 147 V CB 2.123 33.697 31.823 -0.415 0.000 1.080 147 V HN 0.825 nan 8.190 nan 0.000 0.444 148 T N 1.619 116.114 114.554 -0.098 0.000 2.949 148 T HA 0.552 4.911 4.350 0.015 0.000 0.300 148 T C -0.840 173.799 174.700 -0.101 0.000 0.988 148 T CA -0.233 61.825 62.100 -0.071 0.000 0.993 148 T CB 1.223 70.062 68.868 -0.049 0.000 0.984 148 T HN 1.319 nan 8.240 nan 0.000 0.442 149 V N 2.794 122.648 119.914 -0.100 0.000 2.459 149 V HA 0.720 4.849 4.120 0.015 0.000 0.295 149 V C -1.184 174.838 176.094 -0.120 0.000 1.029 149 V CA -0.494 61.702 62.300 -0.172 0.000 0.874 149 V CB 1.678 33.361 31.823 -0.233 0.000 0.985 149 V HN 0.804 nan 8.190 nan 0.000 0.438 150 D N 4.800 125.093 120.400 -0.177 0.000 2.481 150 D HA 0.425 5.074 4.640 0.015 0.000 0.244 150 D C -1.461 174.762 176.300 -0.128 0.000 1.057 150 D CA 0.086 54.050 54.000 -0.061 0.000 0.848 150 D CB 2.162 42.944 40.800 -0.030 0.000 1.388 150 D HN 0.689 nan 8.370 nan 0.000 0.475 151 W N 0.987 122.290 121.300 0.004 0.000 2.736 151 W HA 0.397 5.069 4.660 0.020 0.000 0.335 151 W C 0.047 176.574 176.519 0.013 0.000 1.059 151 W CA -0.701 56.657 57.345 0.022 0.000 1.226 151 W CB 1.894 31.381 29.460 0.045 0.000 1.416 151 W HN -0.075 nan 8.180 nan 0.000 0.505 152 K N 1.828 122.399 120.400 0.286 0.000 2.443 152 K HA 0.601 4.930 4.320 0.015 0.000 0.252 152 K C -1.383 175.270 176.600 0.087 0.000 0.933 152 K CA -0.829 55.536 56.287 0.130 0.000 0.792 152 K CB 2.329 34.859 32.500 0.051 0.000 1.185 152 K HN 0.167 nan 8.250 nan 0.000 0.425 153 V N 3.410 123.302 119.914 -0.038 0.000 2.347 153 V HA 0.140 4.269 4.120 0.015 0.000 0.280 153 V C -0.341 175.574 176.094 -0.300 0.000 1.021 153 V CA -0.580 61.570 62.300 -0.251 0.000 0.847 153 V CB 1.255 32.874 31.823 -0.339 0.000 0.990 153 V HN 0.870 nan 8.190 nan 0.000 0.444 154 D N 4.599 124.807 120.400 -0.321 0.000 2.689 154 D HA -0.188 4.461 4.640 0.015 0.000 0.237 154 D C 1.366 177.599 176.300 -0.112 0.000 1.148 154 D CA 1.798 55.681 54.000 -0.196 0.000 0.656 154 D CB -1.077 39.631 40.800 -0.155 0.000 1.050 154 D HN 1.328 nan 8.370 nan 0.000 0.426 155 G N -1.498 107.250 108.800 -0.086 0.000 2.284 155 G HA2 -0.347 3.622 3.960 0.015 0.000 0.261 155 G HA3 -0.347 3.622 3.960 0.015 0.000 0.261 155 G C 0.544 175.420 174.900 -0.040 0.000 0.997 155 G CA 0.747 45.817 45.100 -0.050 0.000 0.621 155 G HN 0.623 nan 8.290 nan 0.000 0.534 156 T N 4.145 118.666 114.554 -0.055 0.000 2.780 156 T HA 0.541 4.900 4.350 0.015 0.000 0.294 156 T C -2.072 172.615 174.700 -0.021 0.000 0.949 156 T CA -0.766 61.310 62.100 -0.040 0.000 1.074 156 T CB 2.282 71.116 68.868 -0.056 0.000 0.910 156 T HN 0.284 nan 8.240 nan 0.000 0.501 157 P HA 0.146 nan 4.420 nan 0.000 0.268 157 P C -0.436 176.886 177.300 0.037 0.000 1.204 157 P CA -0.306 62.814 63.100 0.033 0.000 0.768 157 P CB 0.540 32.257 31.700 0.027 0.000 0.842 158 V N 3.446 123.406 119.914 0.077 0.000 2.607 158 V HA 0.159 4.288 4.120 0.015 0.000 0.289 158 V C 1.611 177.745 176.094 0.067 0.000 1.053 158 V CA 0.297 62.635 62.300 0.063 0.000 0.996 158 V CB 0.701 32.575 31.823 0.085 0.000 0.995 158 V HN 0.600 nan 8.190 nan 0.000 0.476 159 T N 1.238 115.817 114.554 0.042 0.000 3.056 159 T HA 0.074 4.433 4.350 0.015 0.000 0.241 159 T C 0.560 175.283 174.700 0.038 0.000 1.006 159 T CA 0.271 62.395 62.100 0.041 0.000 1.115 159 T CB 0.195 69.081 68.868 0.028 0.000 0.939 159 T HN 0.793 nan 8.240 nan 0.000 0.462 160 Q N 0.250 120.064 119.800 0.024 0.000 2.378 160 Q HA 0.548 4.897 4.340 0.015 0.000 0.276 160 Q C 0.707 176.703 176.000 -0.008 0.000 1.083 160 Q CA -0.075 55.737 55.803 0.015 0.000 0.856 160 Q CB 1.058 29.804 28.738 0.013 0.000 1.383 160 Q HN 0.361 nan 8.270 nan 0.000 0.458 161 G N 0.651 109.442 108.800 -0.015 0.000 2.176 161 G HA2 -0.214 3.755 3.960 0.015 0.000 0.253 161 G HA3 -0.214 3.755 3.960 0.015 0.000 0.253 161 G C 0.230 175.083 174.900 -0.079 0.000 0.979 161 G CA 0.473 45.546 45.100 -0.046 0.000 0.641 161 G HN 0.859 nan 8.290 nan 0.000 0.530 162 M N -0.337 119.234 119.600 -0.049 0.000 2.423 162 M HA 0.948 5.437 4.480 0.015 0.000 0.335 162 M C -0.740 175.612 176.300 0.087 0.000 1.177 162 M CA -0.816 54.469 55.300 -0.025 0.000 1.038 162 M CB 1.757 34.370 32.600 0.023 0.000 1.641 162 M HN 0.003 nan 8.290 nan 0.000 0.455 163 E N 1.177 121.473 120.200 0.161 0.000 2.275 163 E HA 0.634 4.993 4.350 0.015 0.000 0.270 163 E C -1.689 175.075 176.600 0.273 0.000 0.882 163 E CA -0.150 56.365 56.400 0.193 0.000 0.758 163 E CB 2.115 31.915 29.700 0.166 0.000 1.195 163 E HN 0.826 nan 8.360 nan 0.000 0.419 164 T N 2.377 117.056 114.554 0.209 0.000 2.841 164 T HA 0.506 4.865 4.350 0.015 0.000 0.283 164 T C -0.247 174.555 174.700 0.168 0.000 1.000 164 T CA -0.814 61.398 62.100 0.186 0.000 0.977 164 T CB 1.274 70.223 68.868 0.136 0.000 0.979 164 T HN 0.575 nan 8.240 nan 0.000 0.446 165 T N 1.034 115.692 114.554 0.174 0.000 2.816 165 T HA 0.464 4.824 4.350 0.015 0.000 0.282 165 T C 0.075 174.858 174.700 0.138 0.000 0.993 165 T CA -0.789 61.409 62.100 0.164 0.000 0.994 165 T CB 0.696 69.674 68.868 0.183 0.000 1.025 165 T HN 0.349 nan 8.240 nan 0.000 0.529 166 Q N 1.641 121.518 119.800 0.128 0.000 2.267 166 Q HA 0.417 4.766 4.340 0.015 0.000 0.255 166 Q C -2.438 173.653 176.000 0.151 0.000 0.923 166 Q CA -1.880 53.994 55.803 0.118 0.000 0.925 166 Q CB 0.644 29.441 28.738 0.099 0.000 1.195 166 Q HN 0.494 nan 8.270 nan 0.000 0.417 167 P HA 0.024 nan 4.420 nan 0.000 0.265 167 P C -1.193 176.261 177.300 0.256 0.000 1.187 167 P CA 0.301 63.557 63.100 0.260 0.000 0.766 167 P CB 0.791 32.628 31.700 0.229 0.000 0.820 168 S N 1.360 117.187 115.700 0.212 0.000 2.568 168 S HA 0.497 4.976 4.470 0.015 0.000 0.293 168 S C -0.468 174.077 174.600 -0.091 0.000 1.089 168 S CA -0.882 57.369 58.200 0.085 0.000 0.945 168 S CB 1.519 64.741 63.200 0.037 0.000 1.077 168 S HN 0.193 nan 8.310 nan 0.000 0.485 169 K N 1.549 121.792 120.400 -0.262 0.000 2.249 169 K HA 0.311 4.640 4.320 0.015 0.000 0.280 169 K C -0.178 176.255 176.600 -0.279 0.000 1.033 169 K CA 0.067 56.048 56.287 -0.510 0.000 0.946 169 K CB 0.400 32.632 32.500 -0.448 0.000 1.005 169 K HN 0.550 nan 8.250 nan 0.000 0.469 170 Q N 0.558 120.196 119.800 -0.271 0.000 2.180 170 Q HA 0.181 4.530 4.340 0.015 0.000 0.241 170 Q C 1.089 177.007 176.000 -0.138 0.000 0.970 170 Q CA -0.234 55.479 55.803 -0.151 0.000 0.919 170 Q CB 1.313 29.981 28.738 -0.115 0.000 1.222 170 Q HN 0.828 nan 8.270 nan 0.000 0.482 171 S N 0.677 116.322 115.700 -0.091 0.000 2.402 171 S HA -0.234 4.245 4.470 0.015 0.000 0.233 171 S C 1.155 175.705 174.600 -0.082 0.000 1.030 171 S CA 1.861 60.015 58.200 -0.077 0.000 1.003 171 S CB -0.501 62.668 63.200 -0.051 0.000 0.813 171 S HN 0.803 nan 8.310 nan 0.000 0.477 172 N N 1.391 120.041 118.700 -0.084 0.000 2.434 172 N HA 0.045 4.794 4.740 0.015 0.000 0.196 172 N C 0.402 175.849 175.510 -0.104 0.000 1.183 172 N CA 0.697 53.699 53.050 -0.080 0.000 0.849 172 N CB -1.017 37.432 38.487 -0.062 0.000 0.992 172 N HN 0.530 nan 8.380 nan 0.000 0.460 173 N N -1.313 117.305 118.700 -0.137 0.000 2.936 173 N HA -0.224 4.525 4.740 0.015 0.000 0.236 173 N C -1.051 174.369 175.510 -0.151 0.000 0.930 173 N CA 1.321 54.275 53.050 -0.160 0.000 0.966 173 N CB -0.911 37.498 38.487 -0.129 0.000 1.090 173 N HN 0.518 nan 8.380 nan 0.000 0.592 174 K N -0.701 119.616 120.400 -0.138 0.000 2.109 174 K HA 0.406 4.735 4.320 0.015 0.000 0.243 174 K C -0.371 176.038 176.600 -0.319 0.000 1.006 174 K CA -0.482 55.770 56.287 -0.058 0.000 0.917 174 K CB 0.530 33.012 32.500 -0.030 0.000 1.081 174 K HN 0.039 nan 8.250 nan 0.000 0.468 175 Y N 0.484 120.518 120.300 -0.443 0.000 2.519 175 Y HA 0.442 4.999 4.550 0.011 0.000 0.324 175 Y C 0.260 175.738 175.900 -0.704 0.000 1.214 175 Y CA -0.892 56.807 58.100 -0.667 0.000 1.260 175 Y CB 1.309 39.144 38.460 -1.041 0.000 1.311 175 Y HN 0.440 nan 8.280 nan 0.000 0.505 176 M N 0.868 120.376 119.600 -0.153 0.000 2.575 176 M HA 1.001 5.490 4.480 0.015 0.000 0.284 176 M C -1.513 174.967 176.300 0.300 0.000 1.253 176 M CA -0.870 54.510 55.300 0.134 0.000 0.861 176 M CB 2.892 35.540 32.600 0.081 0.000 1.733 176 M HN 0.597 nan 8.290 nan 0.000 0.462 177 A N 0.694 123.719 122.820 0.342 0.000 2.586 177 A HA 0.880 5.210 4.320 0.015 0.000 0.290 177 A C -1.560 176.106 177.584 0.137 0.000 1.086 177 A CA -0.644 51.541 52.037 0.248 0.000 0.665 177 A CB 1.794 20.965 19.000 0.285 0.000 1.279 177 A HN 0.859 nan 8.150 nan 0.000 0.423 178 S N -0.534 115.214 115.700 0.079 0.000 2.541 178 S HA 0.790 5.269 4.470 0.015 0.000 0.280 178 S C -0.991 173.547 174.600 -0.103 0.000 1.112 178 S CA -0.148 58.021 58.200 -0.053 0.000 0.925 178 S CB 1.618 64.801 63.200 -0.028 0.000 1.067 178 S HN 1.445 nan 8.310 nan 0.000 0.479 179 S N 2.331 117.928 115.700 -0.170 0.000 2.521 179 S HA 0.772 5.251 4.470 0.015 0.000 0.295 179 S C -2.039 172.560 174.600 -0.001 0.000 1.098 179 S CA -0.382 57.856 58.200 0.064 0.000 0.999 179 S CB 0.563 63.907 63.200 0.240 0.000 1.034 179 S HN 0.600 nan 8.310 nan 0.000 0.483 180 Y N 2.794 123.272 120.300 0.297 0.000 2.376 180 Y HA 0.616 5.177 4.550 0.017 0.000 0.340 180 Y C -0.448 175.329 175.900 -0.206 0.000 0.965 180 Y CA -0.874 57.280 58.100 0.090 0.000 1.078 180 Y CB 1.621 40.096 38.460 0.026 0.000 1.193 180 Y HN 0.509 nan 8.280 nan 0.000 0.452 181 L N 3.708 124.678 121.223 -0.422 0.000 2.294 181 L HA 0.603 4.952 4.340 0.015 0.000 0.283 181 L C -0.571 176.105 176.870 -0.323 0.000 1.015 181 L CA -0.126 54.290 54.840 -0.706 0.000 0.831 181 L CB 1.113 42.307 42.059 -1.443 0.000 1.217 181 L HN 0.605 nan 8.230 nan 0.000 0.420 182 T N 6.382 120.822 114.554 -0.190 0.000 2.749 182 T HA 0.608 4.967 4.350 0.015 0.000 0.287 182 T C 0.024 174.675 174.700 -0.082 0.000 0.970 182 T CA -0.270 61.759 62.100 -0.118 0.000 0.980 182 T CB 0.595 69.416 68.868 -0.079 0.000 0.924 182 T HN 0.425 nan 8.240 nan 0.000 0.456 183 L N 2.060 123.250 121.223 -0.056 0.000 2.260 183 L HA 0.677 5.026 4.340 0.015 0.000 0.265 183 L C 0.954 177.841 176.870 0.029 0.000 1.015 183 L CA -1.311 53.544 54.840 0.026 0.000 0.826 183 L CB 1.647 43.775 42.059 0.115 0.000 1.373 183 L HN 0.611 nan 8.230 nan 0.000 0.450 184 T N -2.643 111.954 114.554 0.071 0.000 2.918 184 T HA 0.425 4.784 4.350 0.015 0.000 0.283 184 T C 0.994 175.755 174.700 0.103 0.000 1.001 184 T CA -0.109 62.026 62.100 0.059 0.000 1.041 184 T CB 1.669 70.570 68.868 0.055 0.000 1.028 184 T HN 0.641 nan 8.240 nan 0.000 0.511 185 A N 1.231 124.102 122.820 0.085 0.000 1.948 185 A HA -0.146 4.183 4.320 0.015 0.000 0.220 185 A C 2.456 180.157 177.584 0.195 0.000 1.177 185 A CA 1.986 54.111 52.037 0.146 0.000 0.636 185 A CB -0.920 18.139 19.000 0.098 0.000 0.815 185 A HN 0.885 nan 8.150 nan 0.000 0.449 186 R N -0.233 120.339 120.500 0.120 0.000 2.080 186 R HA -0.089 4.260 4.340 0.015 0.000 0.236 186 R C 2.342 178.690 176.300 0.080 0.000 1.137 186 R CA 1.947 58.095 56.100 0.080 0.000 0.943 186 R CB -0.753 29.576 30.300 0.049 0.000 0.846 186 R HN 0.441 nan 8.270 nan 0.000 0.431 187 A N 0.509 123.405 122.820 0.127 0.000 1.908 187 A HA -0.229 4.100 4.320 0.015 0.000 0.218 187 A C 2.184 179.931 177.584 0.272 0.000 1.181 187 A CA 1.533 53.675 52.037 0.175 0.000 0.627 187 A CB -1.373 17.776 19.000 0.249 0.000 0.818 187 A HN 0.758 nan 8.150 nan 0.000 0.445 188 W N 0.892 122.273 121.300 0.134 0.000 2.318 188 W HA -0.233 4.436 4.660 0.014 0.000 0.313 188 W C 1.501 178.114 176.519 0.157 0.000 1.221 188 W CA 2.090 59.523 57.345 0.147 0.000 1.266 188 W CB -0.241 29.224 29.460 0.008 0.000 1.150 188 W HN 0.508 nan 8.180 nan 0.000 0.496 189 E N -0.286 119.860 120.200 -0.090 0.000 2.358 189 E HA -0.172 4.187 4.350 0.015 0.000 0.195 189 E C 2.257 178.725 176.600 -0.219 0.000 1.010 189 E CA 0.565 56.829 56.400 -0.228 0.000 0.856 189 E CB -0.220 29.439 29.700 -0.069 0.000 0.795 189 E HN 0.227 nan 8.360 nan 0.000 0.504 190 R N 0.303 120.653 120.500 -0.249 0.000 2.200 190 R HA 0.004 4.353 4.340 0.015 0.000 0.208 190 R C -0.112 175.845 176.300 -0.572 0.000 1.033 190 R CA 0.503 56.362 56.100 -0.402 0.000 1.000 190 R CB 0.225 30.264 30.300 -0.435 0.000 0.906 190 R HN 0.216 nan 8.270 nan 0.000 0.462 191 H N -1.778 117.242 119.070 -0.084 0.000 2.676 191 H HA 0.347 4.913 4.556 0.016 0.000 0.352 191 H C 0.122 175.308 175.328 -0.237 0.000 1.193 191 H CA -0.794 55.150 56.048 -0.173 0.000 1.243 191 H CB 2.268 31.863 29.762 -0.279 0.000 1.751 191 H HN -0.160 nan 8.280 nan 0.000 0.567 192 S N -0.383 115.223 115.700 -0.156 0.000 2.807 192 S HA 0.065 4.544 4.470 0.015 0.000 0.247 192 S C 0.213 174.724 174.600 -0.149 0.000 1.078 192 S CA 0.185 58.299 58.200 -0.143 0.000 0.867 192 S CB 0.392 63.536 63.200 -0.093 0.000 0.797 192 S HN 0.680 nan 8.310 nan 0.000 0.515 193 S N 0.929 116.468 115.700 -0.267 0.000 2.472 193 S HA 0.753 5.232 4.470 0.015 0.000 0.303 193 S C -1.411 172.973 174.600 -0.358 0.000 1.099 193 S CA -0.512 57.598 58.200 -0.150 0.000 1.077 193 S CB 0.887 64.048 63.200 -0.064 0.000 1.031 193 S HN 0.277 nan 8.310 nan 0.000 0.487 194 Y N 0.810 121.186 120.300 0.127 0.000 2.391 194 Y HA 0.691 5.250 4.550 0.014 0.000 0.341 194 Y C 0.285 176.295 175.900 0.183 0.000 0.965 194 Y CA -0.647 57.576 58.100 0.205 0.000 1.067 194 Y CB 2.425 41.074 38.460 0.315 0.000 1.199 194 Y HN 0.791 nan 8.280 nan 0.000 0.450 195 S N 2.169 118.057 115.700 0.313 0.000 2.547 195 S HA 0.534 5.013 4.470 0.015 0.000 0.281 195 S C -1.535 173.075 174.600 0.017 0.000 1.118 195 S CA -0.540 57.739 58.200 0.132 0.000 0.947 195 S CB 0.936 64.163 63.200 0.045 0.000 1.053 195 S HN 0.839 nan 8.310 nan 0.000 0.482 196 c N 6.191 124.643 118.600 -0.247 0.000 2.281 196 c HA 0.648 5.227 4.570 0.015 0.000 0.323 196 c C -0.440 173.388 174.090 -0.438 0.000 1.270 196 c CA -0.330 55.574 56.329 -0.710 0.000 1.559 196 c CB 0.234 42.156 42.510 -0.979 0.000 2.239 196 c HN 0.865 nan 8.230 nan 0.000 0.488 197 Q N 5.450 125.006 119.800 -0.407 0.000 2.341 197 Q HA 0.551 4.900 4.340 0.015 0.000 0.268 197 Q C -1.607 174.231 176.000 -0.271 0.000 1.013 197 Q CA -0.212 55.430 55.803 -0.268 0.000 0.798 197 Q CB 1.843 30.476 28.738 -0.175 0.000 1.253 197 Q HN 0.704 nan 8.270 nan 0.000 0.457 198 V N 3.568 123.332 119.914 -0.249 0.000 2.384 198 V HA 0.445 4.574 4.120 0.015 0.000 0.287 198 V C -0.134 175.871 176.094 -0.149 0.000 1.020 198 V CA -0.658 61.512 62.300 -0.217 0.000 0.850 198 V CB 1.548 33.221 31.823 -0.249 0.000 0.987 198 V HN 0.806 nan 8.190 nan 0.000 0.436 199 T N 3.133 117.633 114.554 -0.090 0.000 2.756 199 T HA 0.422 4.781 4.350 0.015 0.000 0.290 199 T C -0.488 174.253 174.700 0.069 0.000 0.985 199 T CA -0.343 61.757 62.100 -0.001 0.000 0.955 199 T CB 0.435 69.287 68.868 -0.027 0.000 0.930 199 T HN 0.766 nan 8.240 nan 0.000 0.451 200 H N 3.157 122.297 119.070 0.118 0.000 2.727 200 H HA 0.146 4.704 4.556 0.004 0.000 0.330 200 H C -0.429 174.872 175.328 -0.046 0.000 0.986 200 H CA -0.404 55.641 56.048 -0.005 0.000 1.251 200 H CB 0.857 30.581 29.762 -0.064 0.000 1.493 200 H HN 0.651 nan 8.280 nan 0.000 0.515 201 E N 3.929 123.864 120.200 -0.442 0.000 2.202 201 E HA -0.239 4.120 4.350 0.015 0.000 0.169 201 E C 1.149 177.667 176.600 -0.138 0.000 1.536 201 E CA 1.224 57.425 56.400 -0.332 0.000 0.664 201 E CB -1.668 27.773 29.700 -0.431 0.000 1.064 201 E HN 1.140 nan 8.360 nan 0.000 0.327 202 G N 0.653 109.419 108.800 -0.057 0.000 2.507 202 G HA2 -0.415 3.554 3.960 0.015 0.000 0.240 202 G HA3 -0.415 3.554 3.960 0.015 0.000 0.240 202 G C 0.276 175.226 174.900 0.083 0.000 1.119 202 G CA 0.932 46.034 45.100 0.002 0.000 0.664 202 G HN 0.918 nan 8.290 nan 0.000 0.516 203 H N 1.423 120.480 119.070 -0.021 0.000 2.505 203 H HA 0.773 5.342 4.556 0.022 0.000 0.355 203 H C -0.560 174.757 175.328 -0.018 0.000 1.179 203 H CA 0.344 56.388 56.048 -0.007 0.000 1.343 203 H CB 0.902 30.676 29.762 0.020 0.000 1.501 203 H HN 0.098 nan 8.280 nan 0.000 0.569 204 T N 2.658 117.084 114.554 -0.213 0.000 2.841 204 T HA 0.459 4.818 4.350 0.015 0.000 0.283 204 T C -0.867 173.530 174.700 -0.504 0.000 1.000 204 T CA -0.663 61.253 62.100 -0.306 0.000 0.977 204 T CB 1.035 69.814 68.868 -0.150 0.000 0.979 204 T HN 0.490 nan 8.240 nan 0.000 0.446 205 V N 4.208 123.850 119.914 -0.453 0.000 2.409 205 V HA 0.506 4.635 4.120 0.015 0.000 0.290 205 V C -0.197 175.753 176.094 -0.241 0.000 1.017 205 V CA -0.932 61.158 62.300 -0.349 0.000 0.841 205 V CB 1.303 32.943 31.823 -0.306 0.000 1.003 205 V HN 0.968 nan 8.190 nan 0.000 0.426 206 E N 4.621 124.706 120.200 -0.191 0.000 2.244 206 E HA 0.810 5.169 4.350 0.015 0.000 0.266 206 E C -1.257 175.257 176.600 -0.142 0.000 0.914 206 E CA -1.133 55.164 56.400 -0.172 0.000 0.794 206 E CB 2.646 32.264 29.700 -0.137 0.000 1.210 206 E HN 0.326 nan 8.360 nan 0.000 0.414 207 K N 1.207 121.523 120.400 -0.141 0.000 2.464 207 K HA 0.543 4.873 4.320 0.015 0.000 0.253 207 K C -1.254 175.313 176.600 -0.056 0.000 0.933 207 K CA -0.919 55.306 56.287 -0.104 0.000 0.801 207 K CB 2.308 34.731 32.500 -0.128 0.000 1.271 207 K HN 0.702 nan 8.250 nan 0.000 0.430 208 S N 1.017 116.711 115.700 -0.009 0.000 2.661 208 S HA 0.754 5.234 4.470 0.015 0.000 0.285 208 S C -1.081 173.575 174.600 0.093 0.000 1.138 208 S CA -0.859 57.376 58.200 0.057 0.000 0.855 208 S CB 1.694 64.920 63.200 0.044 0.000 1.136 208 S HN 0.554 nan 8.310 nan 0.000 0.484 209 L N -1.602 119.724 121.223 0.172 0.000 2.630 209 L HA 0.991 5.340 4.340 0.015 0.000 0.258 209 L C -0.746 176.267 176.870 0.238 0.000 1.072 209 L CA -0.294 54.667 54.840 0.202 0.000 0.885 209 L CB 1.356 43.560 42.059 0.240 0.000 1.502 209 L HN 0.567 nan 8.230 nan 0.000 0.406 210 S N 0.000 115.827 115.700 0.212 0.000 2.498 210 S HA 0.000 4.479 4.470 0.015 0.000 0.327 210 S CA 0.000 58.295 58.200 0.158 0.000 1.107 210 S CB 0.000 63.246 63.200 0.077 0.000 0.593 210 S HN 0.000 nan 8.310 nan 0.000 0.517