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 2vnl_1_A DATA FIRST_RESID 5 DATA SEQUENCE TANVVVSNPR PIFTESRSFK AVANGKIYIG QIDTDPVNPA NQIPVYIENE DATA SEQUENCE DGSHVQITQP LIINAAGKIV YNGQLVKIVT VQGHSMAIYD ANGSQVDYIA DATA SEQUENCE NVLKWDPDQY SIEADKKFKQ IEDKIEEILS KIYHIENEIA RIKKLIG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.689 174.700 -0.018 0.000 1.109 5 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 5 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 6 A N 0.038 122.847 122.820 -0.017 0.000 2.275 6 A HA 0.381 4.701 4.320 0.001 0.000 0.212 6 A C 0.699 178.274 177.584 -0.014 0.000 1.201 6 A CA -0.248 51.777 52.037 -0.020 0.000 0.843 6 A CB -1.278 17.710 19.000 -0.020 0.000 0.873 6 A HN 0.762 nan 8.150 nan 0.000 0.492 7 N N -0.004 118.690 118.700 -0.010 0.000 2.353 7 N HA 0.277 5.017 4.740 0.001 0.000 0.248 7 N C -0.241 175.268 175.510 -0.002 0.000 1.240 7 N CA 0.930 53.978 53.050 -0.004 0.000 0.862 7 N CB 0.788 39.274 38.487 -0.003 0.000 1.086 7 N HN 0.323 nan 8.380 nan 0.000 0.453 8 V N -1.051 118.864 119.914 0.003 0.000 3.078 8 V HA 0.584 4.704 4.120 0.001 0.000 0.311 8 V C 0.176 176.277 176.094 0.012 0.000 1.138 8 V CA -1.299 61.007 62.300 0.009 0.000 1.007 8 V CB 1.207 33.037 31.823 0.012 0.000 1.045 8 V HN 0.431 nan 8.190 nan 0.000 0.432 9 V N 0.588 120.513 119.914 0.017 0.000 2.694 9 V HA 0.343 4.464 4.120 0.001 0.000 0.306 9 V C 0.655 176.759 176.094 0.016 0.000 1.054 9 V CA -0.228 62.082 62.300 0.017 0.000 1.161 9 V CB 0.384 32.219 31.823 0.020 0.000 0.916 9 V HN 0.873 nan 8.190 nan 0.000 0.490 10 V N 5.008 124.930 119.914 0.013 0.000 2.529 10 V HA 0.341 4.461 4.120 0.001 0.000 0.292 10 V C 0.685 176.787 176.094 0.013 0.000 1.028 10 V CA 1.152 63.459 62.300 0.012 0.000 1.074 10 V CB 0.664 32.493 31.823 0.010 0.000 0.958 10 V HN 1.227 nan 8.190 nan 0.000 0.481 11 S N 3.756 119.464 115.700 0.013 0.000 2.806 11 S HA 0.554 5.024 4.470 0.001 0.000 0.306 11 S C -0.723 173.882 174.600 0.010 0.000 1.167 11 S CA -0.800 57.407 58.200 0.012 0.000 0.847 11 S CB 1.760 64.969 63.200 0.016 0.000 1.216 11 S HN 0.741 nan 8.310 nan 0.000 0.532 12 N N 1.481 120.184 118.700 0.006 0.000 2.696 12 N HA 0.464 5.204 4.740 0.001 0.000 0.246 12 N C -1.679 173.830 175.510 -0.001 0.000 1.057 12 N CA -1.797 51.254 53.050 0.003 0.000 0.867 12 N CB 1.369 39.856 38.487 -0.000 0.000 1.141 12 N HN 0.375 nan 8.380 nan 0.000 0.517 13 P HA -0.046 nan 4.420 nan 0.000 0.225 13 P C 0.140 177.441 177.300 0.002 0.000 1.156 13 P CA 0.327 63.431 63.100 0.006 0.000 0.787 13 P CB 0.521 32.230 31.700 0.015 0.000 0.802 14 R N 2.227 122.729 120.500 0.003 0.000 2.370 14 R HA 0.199 4.540 4.340 0.001 0.000 0.309 14 R C -1.970 174.316 176.300 -0.022 0.000 1.059 14 R CA -1.343 54.763 56.100 0.009 0.000 0.981 14 R CB 0.164 30.476 30.300 0.020 0.000 0.972 14 R HN 0.070 nan 8.270 nan 0.000 0.437 15 P HA 0.116 nan 4.420 nan 0.000 0.274 15 P C -0.494 176.673 177.300 -0.221 0.000 1.231 15 P CA -0.174 62.811 63.100 -0.191 0.000 0.790 15 P CB 0.765 32.306 31.700 -0.265 0.000 0.951 16 I N -1.936 118.419 120.570 -0.358 0.000 2.740 16 I HA 0.613 4.784 4.170 0.001 0.000 0.303 16 I C -1.138 174.665 176.117 -0.523 0.000 1.044 16 I CA -1.291 59.855 61.300 -0.257 0.000 1.064 16 I CB 1.803 39.738 38.000 -0.108 0.000 1.249 16 I HN 0.002 nan 8.210 nan 0.000 0.433 17 F N 2.634 122.562 119.950 -0.037 0.000 2.460 17 F HA 0.566 5.093 4.527 0.001 0.000 0.341 17 F C 0.419 176.187 175.800 -0.053 0.000 1.130 17 F CA -0.432 57.543 58.000 -0.042 0.000 0.962 17 F CB 2.160 41.139 39.000 -0.036 0.000 1.171 17 F HN 0.663 nan 8.300 nan 0.000 0.436 18 T N -0.473 114.110 114.554 0.048 0.000 2.930 18 T HA 0.530 4.881 4.350 0.001 0.000 0.290 18 T C -0.256 174.459 174.700 0.025 0.000 1.052 18 T CA -1.044 61.055 62.100 -0.003 0.000 1.017 18 T CB 1.864 70.698 68.868 -0.058 0.000 1.137 18 T HN 0.316 nan 8.240 nan 0.000 0.511 19 E N 0.820 121.025 120.200 0.008 0.000 2.391 19 E HA 0.274 4.625 4.350 0.001 0.000 0.255 19 E C 0.526 177.150 176.600 0.040 0.000 1.187 19 E CA -0.273 56.141 56.400 0.023 0.000 0.941 19 E CB 1.005 30.715 29.700 0.016 0.000 1.010 19 E HN 0.730 nan 8.360 nan 0.000 0.458 20 S N 0.196 115.917 115.700 0.035 0.000 2.502 20 S HA 0.090 4.560 4.470 0.001 0.000 0.215 20 S C 1.325 175.953 174.600 0.046 0.000 1.009 20 S CA 0.029 58.252 58.200 0.040 0.000 0.908 20 S CB 0.344 63.559 63.200 0.025 0.000 0.801 20 S HN 0.305 nan 8.310 nan 0.000 0.505 21 R N 1.038 121.565 120.500 0.045 0.000 2.373 21 R HA 0.253 4.593 4.340 0.001 0.000 0.221 21 R C 0.164 176.499 176.300 0.058 0.000 0.893 21 R CA 0.248 56.375 56.100 0.046 0.000 1.049 21 R CB 0.649 30.970 30.300 0.035 0.000 1.119 21 R HN 0.339 nan 8.270 nan 0.000 0.535 22 S N -0.891 114.852 115.700 0.071 0.000 2.607 22 S HA 0.354 4.825 4.470 0.001 0.000 0.273 22 S C -1.085 173.603 174.600 0.147 0.000 1.148 22 S CA -0.894 57.365 58.200 0.100 0.000 0.833 22 S CB 1.378 64.621 63.200 0.072 0.000 1.130 22 S HN 0.107 nan 8.310 nan 0.000 0.470 23 F N 2.124 122.081 119.950 0.011 0.000 2.515 23 F HA 0.601 5.129 4.527 0.001 0.000 0.353 23 F C -0.045 175.761 175.800 0.011 0.000 1.213 23 F CA -0.030 57.975 58.000 0.009 0.000 1.194 23 F CB -0.725 38.279 39.000 0.007 0.000 1.488 23 F HN 0.604 nan 8.300 nan 0.000 0.619 24 K N 3.461 123.701 120.400 -0.266 0.000 2.551 24 K HA 0.689 5.009 4.320 0.001 0.000 0.269 24 K C -0.959 175.513 176.600 -0.214 0.000 0.949 24 K CA -1.191 54.950 56.287 -0.244 0.000 0.849 24 K CB 1.866 34.313 32.500 -0.088 0.000 1.411 24 K HN 0.393 nan 8.250 nan 0.000 0.432 25 A N 0.881 123.596 122.820 -0.175 0.000 2.425 25 A HA 0.213 4.534 4.320 0.001 0.000 0.242 25 A C 0.266 177.830 177.584 -0.033 0.000 1.077 25 A CA -0.318 51.664 52.037 -0.091 0.000 0.781 25 A CB 0.205 19.166 19.000 -0.065 0.000 1.020 25 A HN 0.407 nan 8.150 nan 0.000 0.494 26 V N 2.387 122.309 119.914 0.014 0.000 1.973 26 V HA 0.269 4.389 4.120 0.001 0.000 0.255 26 V C 1.113 177.216 176.094 0.014 0.000 1.605 26 V CA 0.277 62.593 62.300 0.026 0.000 1.542 26 V CB -1.452 30.404 31.823 0.055 0.000 1.504 26 V HN 0.911 nan 8.190 nan 0.000 0.505 27 A N 2.842 125.662 122.820 0.001 0.000 2.492 27 A HA 0.336 4.657 4.320 0.001 0.000 0.254 27 A C 1.266 178.848 177.584 -0.003 0.000 1.091 27 A CA 0.225 52.260 52.037 -0.004 0.000 0.768 27 A CB -0.422 18.571 19.000 -0.011 0.000 1.028 27 A HN 0.912 nan 8.150 nan 0.000 0.498 28 N N 0.341 119.035 118.700 -0.010 0.000 2.725 28 N HA -0.150 4.590 4.740 0.001 0.000 0.249 28 N C 0.451 175.955 175.510 -0.011 0.000 1.103 28 N CA 1.442 54.483 53.050 -0.015 0.000 0.707 28 N CB -1.321 37.159 38.487 -0.011 0.000 1.043 28 N HN 1.207 nan 8.380 nan 0.000 0.553 29 G N -0.265 108.528 108.800 -0.012 0.000 2.621 29 G HA2 0.513 4.474 3.960 0.001 0.000 0.271 29 G HA3 0.513 4.474 3.960 0.001 0.000 0.271 29 G C -0.412 174.458 174.900 -0.050 0.000 1.236 29 G CA -0.407 44.690 45.100 -0.005 0.000 0.958 29 G HN 0.307 nan 8.290 nan 0.000 0.512 30 K N -0.605 119.777 120.400 -0.030 0.000 2.427 30 K HA 0.490 4.811 4.320 0.001 0.000 0.252 30 K C -1.084 175.424 176.600 -0.153 0.000 0.931 30 K CA -0.492 55.713 56.287 -0.138 0.000 0.793 30 K CB 2.625 35.052 32.500 -0.122 0.000 1.211 30 K HN 0.307 nan 8.250 nan 0.000 0.426 31 I N 2.974 123.344 120.570 -0.334 0.000 2.436 31 I HA 0.349 4.520 4.170 0.001 0.000 0.289 31 I C -1.069 174.826 176.117 -0.370 0.000 1.010 31 I CA -0.962 60.182 61.300 -0.259 0.000 1.098 31 I CB 0.975 38.770 38.000 -0.342 0.000 1.266 31 I HN 0.455 nan 8.210 nan 0.000 0.434 32 Y N 5.936 126.268 120.300 0.052 0.000 2.387 32 Y HA 0.597 5.147 4.550 0.001 0.000 0.336 32 Y C -0.065 175.873 175.900 0.062 0.000 1.067 32 Y CA -0.968 57.164 58.100 0.053 0.000 1.114 32 Y CB 1.697 40.214 38.460 0.094 0.000 1.208 32 Y HN 0.230 nan 8.280 nan 0.000 0.458 33 I N 2.410 123.084 120.570 0.172 0.000 2.478 33 I HA 0.580 4.751 4.170 0.001 0.000 0.287 33 I C 0.177 176.367 176.117 0.122 0.000 1.042 33 I CA -0.421 60.952 61.300 0.121 0.000 1.067 33 I CB 1.257 39.243 38.000 -0.024 0.000 1.233 33 I HN 0.781 nan 8.210 nan 0.000 0.431 34 G N 5.111 114.009 108.800 0.164 0.000 2.949 34 G HA2 0.481 4.442 3.960 0.001 0.000 0.285 34 G HA3 0.481 4.442 3.960 0.001 0.000 0.285 34 G C -0.853 174.133 174.900 0.143 0.000 1.395 34 G CA -0.407 44.775 45.100 0.138 0.000 0.901 34 G HN 0.383 nan 8.290 nan 0.000 0.519 35 Q N -0.279 119.588 119.800 0.112 0.000 2.432 35 Q HA 0.147 4.488 4.340 0.001 0.000 0.264 35 Q C 0.509 176.574 176.000 0.109 0.000 1.035 35 Q CA 0.058 55.921 55.803 0.101 0.000 0.908 35 Q CB 1.538 30.321 28.738 0.076 0.000 1.280 35 Q HN 0.416 nan 8.270 nan 0.000 0.455 36 I N 2.778 123.403 120.570 0.091 0.000 2.826 36 I HA -0.233 3.937 4.170 0.001 0.000 0.295 36 I C 0.345 176.517 176.117 0.092 0.000 1.213 36 I CA 0.833 62.177 61.300 0.074 0.000 1.436 36 I CB 0.138 38.170 38.000 0.053 0.000 1.348 36 I HN 0.652 nan 8.210 nan 0.000 0.570 37 D N 2.603 123.074 120.400 0.118 0.000 3.041 37 D HA -0.154 4.486 4.640 0.001 0.000 0.220 37 D C 0.264 176.668 176.300 0.174 0.000 1.157 37 D CA 1.293 55.389 54.000 0.161 0.000 0.876 37 D CB -1.282 39.581 40.800 0.106 0.000 1.107 37 D HN 0.762 nan 8.370 nan 0.000 0.422 38 T N -2.868 111.802 114.554 0.193 0.000 2.940 38 T HA 0.436 4.786 4.350 0.001 0.000 0.288 38 T C -0.375 174.443 174.700 0.197 0.000 1.045 38 T CA -0.893 61.295 62.100 0.147 0.000 1.018 38 T CB 2.902 71.831 68.868 0.100 0.000 1.151 38 T HN -0.139 nan 8.240 nan 0.000 0.529 39 D N 2.123 122.569 120.400 0.078 0.000 2.374 39 D HA 0.271 4.911 4.640 0.001 0.000 0.240 39 D C -1.281 175.061 176.300 0.069 0.000 1.229 39 D CA -2.475 51.546 54.000 0.035 0.000 0.895 39 D CB 1.208 41.975 40.800 -0.053 0.000 1.046 39 D HN 0.266 nan 8.370 nan 0.000 0.498 40 P HA -0.075 nan 4.420 nan 0.000 0.242 40 P C 1.322 178.631 177.300 0.015 0.000 1.197 40 P CA 0.133 63.315 63.100 0.137 0.000 0.765 40 P CB 0.481 32.329 31.700 0.246 0.000 0.936 41 V N -0.120 119.692 119.914 -0.170 0.000 2.548 41 V HA -0.097 4.024 4.120 0.001 0.000 0.249 41 V C 1.379 177.309 176.094 -0.274 0.000 1.055 41 V CA 0.943 62.921 62.300 -0.536 0.000 1.065 41 V CB -1.379 30.076 31.823 -0.612 0.000 0.681 41 V HN 0.219 nan 8.190 nan 0.000 0.462 42 N N 1.041 119.661 118.700 -0.133 0.000 2.438 42 N HA 0.045 4.785 4.740 0.001 0.000 0.267 42 N C -1.695 173.797 175.510 -0.030 0.000 1.222 42 N CA -1.641 51.365 53.050 -0.073 0.000 0.930 42 N CB 1.520 39.980 38.487 -0.045 0.000 1.083 42 N HN 0.065 nan 8.380 nan 0.000 0.476 43 P HA -0.119 nan 4.420 nan 0.000 0.217 43 P C 0.673 177.978 177.300 0.009 0.000 1.148 43 P CA 1.237 64.341 63.100 0.006 0.000 0.828 43 P CB 0.134 31.835 31.700 0.003 0.000 0.783 44 A N -0.582 122.239 122.820 0.001 0.000 2.070 44 A HA -0.178 4.143 4.320 0.001 0.000 0.220 44 A C 1.935 179.529 177.584 0.016 0.000 1.159 44 A CA 1.558 53.599 52.037 0.006 0.000 0.656 44 A CB -1.004 17.997 19.000 0.001 0.000 0.800 44 A HN 0.160 nan 8.150 nan 0.000 0.453 45 N N -0.206 118.508 118.700 0.022 0.000 2.299 45 N HA 0.037 4.778 4.740 0.001 0.000 0.187 45 N C 0.162 175.704 175.510 0.053 0.000 1.099 45 N CA 0.155 53.228 53.050 0.040 0.000 0.867 45 N CB 0.060 38.575 38.487 0.047 0.000 0.974 45 N HN 0.643 nan 8.380 nan 0.000 0.477 46 Q N 0.786 120.614 119.800 0.047 0.000 2.373 46 Q HA 0.301 4.642 4.340 0.001 0.000 0.255 46 Q C 0.363 176.378 176.000 0.026 0.000 0.980 46 Q CA 0.101 55.934 55.803 0.050 0.000 0.882 46 Q CB 1.462 30.232 28.738 0.052 0.000 1.249 46 Q HN 0.322 nan 8.270 nan 0.000 0.438 47 I N -1.795 118.784 120.570 0.014 0.000 2.797 47 I HA 0.625 4.796 4.170 0.001 0.000 0.307 47 I C -2.537 173.539 176.117 -0.068 0.000 1.033 47 I CA -3.275 58.020 61.300 -0.008 0.000 1.071 47 I CB 1.600 39.611 38.000 0.018 0.000 1.255 47 I HN 0.318 nan 8.210 nan 0.000 0.445 48 P HA 0.090 nan 4.420 nan 0.000 0.262 48 P C -0.665 176.427 177.300 -0.348 0.000 1.182 48 P CA -0.038 62.900 63.100 -0.271 0.000 0.761 48 P CB 0.622 32.191 31.700 -0.218 0.000 0.795 49 V N 2.008 121.636 119.914 -0.478 0.000 2.769 49 V HA 0.665 4.785 4.120 0.001 0.000 0.312 49 V C -1.242 174.524 176.094 -0.548 0.000 1.061 49 V CA -0.901 61.179 62.300 -0.368 0.000 0.931 49 V CB 1.686 33.382 31.823 -0.212 0.000 1.010 49 V HN 0.337 nan 8.190 nan 0.000 0.433 50 Y N 2.460 122.720 120.300 -0.066 0.000 2.457 50 Y HA 0.653 5.203 4.550 0.001 0.000 0.343 50 Y C 0.098 175.976 175.900 -0.037 0.000 0.994 50 Y CA -0.914 57.163 58.100 -0.040 0.000 1.031 50 Y CB 2.017 40.492 38.460 0.026 0.000 1.246 50 Y HN 0.618 nan 8.280 nan 0.000 0.449 51 I N 2.667 123.275 120.570 0.065 0.000 2.471 51 I HA 0.077 4.248 4.170 0.001 0.000 0.286 51 I C 0.259 176.410 176.117 0.058 0.000 1.079 51 I CA 0.112 61.415 61.300 0.006 0.000 1.398 51 I CB 0.686 38.623 38.000 -0.105 0.000 1.403 51 I HN 0.612 nan 8.210 nan 0.000 0.530 52 E N 6.983 127.195 120.200 0.020 0.000 2.081 52 E HA 0.230 4.580 4.350 0.001 0.000 0.281 52 E C -0.599 175.921 176.600 -0.133 0.000 0.986 52 E CA -0.491 55.830 56.400 -0.133 0.000 0.796 52 E CB 0.642 30.293 29.700 -0.083 0.000 1.085 52 E HN 0.582 nan 8.360 nan 0.000 0.398 53 N N 2.569 121.165 118.700 -0.173 0.000 2.381 53 N HA -0.019 4.722 4.740 0.001 0.000 0.254 53 N C 0.747 176.201 175.510 -0.094 0.000 1.264 53 N CA -0.268 52.720 53.050 -0.103 0.000 0.942 53 N CB 0.692 39.126 38.487 -0.088 0.000 1.190 53 N HN 0.515 nan 8.380 nan 0.000 0.495 54 E N 0.236 120.403 120.200 -0.055 0.000 2.085 54 E HA -0.246 4.104 4.350 0.001 0.000 0.194 54 E C 0.782 177.352 176.600 -0.050 0.000 0.994 54 E CA 1.449 57.824 56.400 -0.042 0.000 0.801 54 E CB -0.127 29.559 29.700 -0.023 0.000 0.743 54 E HN 0.656 nan 8.360 nan 0.000 0.453 55 D N -0.803 119.564 120.400 -0.055 0.000 2.371 55 D HA -0.035 4.605 4.640 0.001 0.000 0.221 55 D C 1.300 177.555 176.300 -0.075 0.000 0.986 55 D CA 0.980 54.949 54.000 -0.052 0.000 0.899 55 D CB 0.207 40.983 40.800 -0.041 0.000 0.902 55 D HN 0.286 nan 8.370 nan 0.000 0.530 56 G N -0.310 108.417 108.800 -0.123 0.000 2.195 56 G HA2 -0.253 3.707 3.960 0.001 0.000 0.224 56 G HA3 -0.253 3.707 3.960 0.001 0.000 0.224 56 G C 0.400 175.120 174.900 -0.301 0.000 0.990 56 G CA 0.281 45.275 45.100 -0.178 0.000 0.639 56 G HN 0.814 nan 8.290 nan 0.000 0.514 57 S N -0.201 115.361 115.700 -0.231 0.000 2.600 57 S HA 0.647 5.118 4.470 0.001 0.000 0.265 57 S C -0.199 174.178 174.600 -0.372 0.000 1.325 57 S CA -0.056 58.024 58.200 -0.200 0.000 1.002 57 S CB 1.165 64.316 63.200 -0.081 0.000 0.921 57 S HN 0.509 nan 8.310 nan 0.000 0.554 58 H N -1.073 117.966 119.070 -0.051 0.000 2.538 58 H HA 0.659 5.215 4.556 0.001 0.000 0.353 58 H C -1.120 174.225 175.328 0.029 0.000 1.109 58 H CA -0.747 55.274 56.048 -0.045 0.000 1.192 58 H CB 1.772 31.415 29.762 -0.198 0.000 1.555 58 H HN 0.469 nan 8.280 nan 0.000 0.518 59 V N 3.189 123.212 119.914 0.181 0.000 2.443 59 V HA 0.168 4.289 4.120 0.001 0.000 0.293 59 V C -0.139 176.039 176.094 0.140 0.000 1.021 59 V CA -0.866 61.510 62.300 0.127 0.000 0.848 59 V CB 1.559 33.385 31.823 0.005 0.000 0.998 59 V HN 0.743 nan 8.190 nan 0.000 0.424 60 Q N 4.529 124.422 119.800 0.154 0.000 2.337 60 Q HA 0.506 4.847 4.340 0.001 0.000 0.270 60 Q C -0.520 175.377 176.000 -0.172 0.000 1.002 60 Q CA -0.028 55.699 55.803 -0.127 0.000 0.888 60 Q CB 0.926 29.552 28.738 -0.188 0.000 1.222 60 Q HN 0.830 nan 8.270 nan 0.000 0.400 61 I N -0.438 119.982 120.570 -0.250 0.000 3.108 61 I HA 0.603 4.773 4.170 0.001 0.000 0.312 61 I C -0.028 176.002 176.117 -0.144 0.000 1.095 61 I CA -1.119 60.055 61.300 -0.210 0.000 1.000 61 I CB 1.977 39.754 38.000 -0.373 0.000 1.229 61 I HN 0.558 nan 8.210 nan 0.000 0.454 62 T N 0.327 114.850 114.554 -0.051 0.000 2.868 62 T HA 0.359 4.710 4.350 0.001 0.000 0.292 62 T C -0.140 174.530 174.700 -0.051 0.000 1.028 62 T CA -0.555 61.522 62.100 -0.038 0.000 1.059 62 T CB 1.129 70.000 68.868 0.005 0.000 0.991 62 T HN 0.725 nan 8.240 nan 0.000 0.531 63 Q N 1.290 121.057 119.800 -0.054 0.000 2.215 63 Q HA 0.464 4.804 4.340 0.001 0.000 0.256 63 Q C -2.113 173.837 176.000 -0.083 0.000 0.972 63 Q CA -2.075 53.676 55.803 -0.088 0.000 0.889 63 Q CB 1.040 29.751 28.738 -0.046 0.000 1.281 63 Q HN 0.611 nan 8.270 nan 0.000 0.456 64 P HA 0.176 nan 4.420 nan 0.000 0.276 64 P C -0.694 176.444 177.300 -0.270 0.000 1.252 64 P CA -0.309 62.510 63.100 -0.468 0.000 0.802 64 P CB 0.732 31.924 31.700 -0.847 0.000 1.035 65 L N 1.069 122.125 121.223 -0.278 0.000 2.439 65 L HA 0.252 4.592 4.340 0.001 0.000 0.269 65 L C 0.573 177.327 176.870 -0.194 0.000 1.179 65 L CA -0.471 54.257 54.840 -0.187 0.000 0.828 65 L CB -0.024 41.916 42.059 -0.199 0.000 1.106 65 L HN 0.197 nan 8.230 nan 0.000 0.467 66 I N 3.475 123.975 120.570 -0.116 0.000 2.404 66 I HA 0.399 4.570 4.170 0.001 0.000 0.293 66 I C 0.074 176.136 176.117 -0.093 0.000 0.992 66 I CA -0.442 60.797 61.300 -0.101 0.000 1.149 66 I CB 1.671 39.634 38.000 -0.063 0.000 1.315 66 I HN 0.431 nan 8.210 nan 0.000 0.446 67 I N 6.322 126.834 120.570 -0.097 0.000 2.336 67 I HA 0.220 4.391 4.170 0.001 0.000 0.292 67 I C 0.548 176.652 176.117 -0.022 0.000 0.991 67 I CA -0.633 60.630 61.300 -0.061 0.000 1.227 67 I CB 1.120 39.076 38.000 -0.075 0.000 1.366 67 I HN 0.605 nan 8.210 nan 0.000 0.466 68 N N 5.602 124.303 118.700 0.001 0.000 2.366 68 N HA 0.210 4.951 4.740 0.001 0.000 0.277 68 N C 0.953 176.464 175.510 0.002 0.000 1.275 68 N CA -0.119 52.931 53.050 -0.001 0.000 0.964 68 N CB 0.550 39.039 38.487 0.004 0.000 1.167 68 N HN 0.606 nan 8.380 nan 0.000 0.568 69 A N -0.886 121.932 122.820 -0.005 0.000 2.070 69 A HA 0.089 4.409 4.320 0.001 0.000 0.220 69 A C 1.966 179.542 177.584 -0.014 0.000 1.159 69 A CA 1.804 53.835 52.037 -0.010 0.000 0.656 69 A CB -1.207 17.785 19.000 -0.012 0.000 0.800 69 A HN 0.862 nan 8.150 nan 0.000 0.453 70 A N -1.886 120.932 122.820 -0.004 0.000 2.218 70 A HA 0.419 4.740 4.320 0.001 0.000 0.209 70 A C 1.750 179.337 177.584 0.004 0.000 1.168 70 A CA 1.139 53.172 52.037 -0.007 0.000 0.804 70 A CB -0.767 18.234 19.000 0.003 0.000 0.834 70 A HN 1.831 nan 8.150 nan 0.000 0.482 71 G N -0.636 108.182 108.800 0.030 0.000 2.136 71 G HA2 -0.238 3.722 3.960 0.001 0.000 0.242 71 G HA3 -0.238 3.722 3.960 0.001 0.000 0.242 71 G C 0.037 175.041 174.900 0.173 0.000 0.989 71 G CA 0.558 45.710 45.100 0.087 0.000 0.682 71 G HN 0.589 nan 8.290 nan 0.000 0.522 72 K N -0.435 120.038 120.400 0.122 0.000 2.208 72 K HA 0.682 5.002 4.320 0.001 0.000 0.247 72 K C 0.507 177.174 176.600 0.111 0.000 0.953 72 K CA -1.066 55.309 56.287 0.146 0.000 0.837 72 K CB 1.767 34.316 32.500 0.082 0.000 1.131 72 K HN 0.177 nan 8.250 nan 0.000 0.431 73 I N 2.773 123.417 120.570 0.123 0.000 2.496 73 I HA 0.053 4.223 4.170 0.001 0.000 0.285 73 I C 0.098 176.245 176.117 0.050 0.000 1.080 73 I CA -0.404 60.923 61.300 0.045 0.000 1.404 73 I CB 0.538 38.557 38.000 0.031 0.000 1.403 73 I HN 0.274 nan 8.210 nan 0.000 0.539 74 V N 4.134 124.071 119.914 0.039 0.000 2.914 74 V HA 0.594 4.714 4.120 0.001 0.000 0.314 74 V C -1.353 174.812 176.094 0.118 0.000 1.084 74 V CA -0.956 61.379 62.300 0.060 0.000 0.963 74 V CB 1.963 33.799 31.823 0.022 0.000 1.025 74 V HN 0.615 nan 8.190 nan 0.000 0.432 75 Y N 2.141 122.427 120.300 -0.022 0.000 2.396 75 Y HA 0.491 5.041 4.550 0.001 0.000 0.332 75 Y C 0.360 176.250 175.900 -0.018 0.000 1.034 75 Y CA -0.567 57.519 58.100 -0.025 0.000 1.057 75 Y CB 1.724 40.171 38.460 -0.022 0.000 1.220 75 Y HN 0.899 nan 8.280 nan 0.000 0.440 76 N N 3.999 122.427 118.700 -0.452 0.000 2.716 76 N HA -0.203 4.538 4.740 0.001 0.000 0.250 76 N C 0.852 176.304 175.510 -0.096 0.000 1.033 76 N CA 1.921 54.805 53.050 -0.276 0.000 0.727 76 N CB -1.131 37.223 38.487 -0.223 0.000 0.950 76 N HN 1.447 nan 8.380 nan 0.000 0.541 77 G N -1.984 106.771 108.800 -0.075 0.000 2.159 77 G HA2 -0.311 3.650 3.960 0.001 0.000 0.256 77 G HA3 -0.311 3.650 3.960 0.001 0.000 0.256 77 G C -0.267 174.630 174.900 -0.004 0.000 0.977 77 G CA 0.604 45.682 45.100 -0.036 0.000 0.652 77 G HN 0.485 nan 8.290 nan 0.000 0.531 78 Q N -0.485 119.327 119.800 0.020 0.000 2.394 78 Q HA 0.587 4.927 4.340 0.001 0.000 0.273 78 Q C 0.517 176.548 176.000 0.051 0.000 1.089 78 Q CA -0.901 54.923 55.803 0.036 0.000 0.812 78 Q CB 1.926 30.691 28.738 0.045 0.000 1.353 78 Q HN 0.330 nan 8.270 nan 0.000 0.438 79 L N 1.767 123.015 121.223 0.041 0.000 2.525 79 L HA 0.186 4.527 4.340 0.001 0.000 0.278 79 L C 0.389 177.290 176.870 0.051 0.000 1.218 79 L CA -0.109 54.759 54.840 0.046 0.000 0.878 79 L CB -0.018 42.062 42.059 0.036 0.000 1.127 79 L HN 0.390 nan 8.230 nan 0.000 0.492 80 V N 0.589 120.536 119.914 0.056 0.000 3.007 80 V HA 0.481 4.602 4.120 0.001 0.000 0.311 80 V C -0.570 175.547 176.094 0.040 0.000 1.120 80 V CA -1.194 61.133 62.300 0.045 0.000 0.980 80 V CB 1.925 33.776 31.823 0.047 0.000 1.033 80 V HN 0.705 nan 8.190 nan 0.000 0.429 81 K N 3.306 123.722 120.400 0.028 0.000 2.267 81 K HA 0.535 4.856 4.320 0.001 0.000 0.282 81 K C -1.065 175.556 176.600 0.035 0.000 1.078 81 K CA -0.641 55.667 56.287 0.035 0.000 0.903 81 K CB 0.724 33.239 32.500 0.025 0.000 1.111 81 K HN 0.685 nan 8.250 nan 0.000 0.475 82 I N 5.777 126.372 120.570 0.041 0.000 2.359 82 I HA 0.232 4.403 4.170 0.001 0.000 0.294 82 I C 0.214 176.363 176.117 0.053 0.000 0.987 82 I CA -0.808 60.512 61.300 0.033 0.000 1.225 82 I CB 1.099 39.096 38.000 -0.004 0.000 1.366 82 I HN 0.393 nan 8.210 nan 0.000 0.466 83 V N 2.763 122.730 119.914 0.089 0.000 3.001 83 V HA 0.958 5.078 4.120 0.001 0.000 0.314 83 V C -0.421 175.729 176.094 0.094 0.000 1.099 83 V CA -0.215 62.139 62.300 0.091 0.000 0.989 83 V CB 2.113 34.013 31.823 0.128 0.000 1.040 83 V HN 0.889 nan 8.190 nan 0.000 0.434 84 T N 0.824 115.395 114.554 0.027 0.000 2.653 84 T HA 0.499 4.849 4.350 0.001 0.000 0.306 84 T C -1.238 173.469 174.700 0.012 0.000 1.426 84 T CA -0.056 62.042 62.100 -0.002 0.000 1.008 84 T CB 1.603 70.347 68.868 -0.207 0.000 1.692 84 T HN 0.888 nan 8.240 nan 0.000 0.483 85 V N 3.019 122.951 119.914 0.030 0.000 2.614 85 V HA 0.205 4.325 4.120 0.001 0.000 0.291 85 V C 1.850 178.057 176.094 0.188 0.000 1.049 85 V CA 0.253 62.604 62.300 0.085 0.000 1.038 85 V CB 1.339 33.213 31.823 0.086 0.000 0.980 85 V HN 0.925 nan 8.190 nan 0.000 0.481 86 Q N 2.968 122.861 119.800 0.156 0.000 2.096 86 Q HA -0.157 4.184 4.340 0.001 0.000 0.208 86 Q C 1.313 177.431 176.000 0.197 0.000 0.993 86 Q CA 1.642 57.551 55.803 0.177 0.000 0.862 86 Q CB -0.133 28.664 28.738 0.098 0.000 0.915 86 Q HN 0.966 nan 8.270 nan 0.000 0.416 87 G N 1.036 109.923 108.800 0.144 0.000 2.394 87 G HA2 0.231 4.192 3.960 0.001 0.000 0.298 87 G HA3 0.231 4.192 3.960 0.001 0.000 0.298 87 G C -0.811 174.181 174.900 0.153 0.000 1.087 87 G CA -0.213 44.936 45.100 0.082 0.000 1.035 87 G HN 0.403 nan 8.290 nan 0.000 0.420 88 H N -0.215 118.874 119.070 0.033 0.000 3.064 88 H HA 0.559 5.115 4.556 0.001 0.000 0.352 88 H C -0.518 174.816 175.328 0.010 0.000 1.260 88 H CA -0.672 55.394 56.048 0.030 0.000 1.160 88 H CB 0.922 30.703 29.762 0.032 0.000 1.879 88 H HN 0.472 nan 8.280 nan 0.000 0.544 89 S N 2.385 118.132 115.700 0.078 0.000 2.632 89 S HA 0.562 5.032 4.470 0.001 0.000 0.271 89 S C 0.233 174.894 174.600 0.101 0.000 1.260 89 S CA -0.831 57.365 58.200 -0.006 0.000 1.010 89 S CB 1.501 64.758 63.200 0.095 0.000 0.965 89 S HN 0.737 nan 8.310 nan 0.000 0.534 90 M N 1.574 121.154 119.600 -0.033 0.000 2.371 90 M HA 0.653 5.133 4.480 0.001 0.000 0.287 90 M C -1.859 174.484 176.300 0.072 0.000 1.149 90 M CA -0.542 54.806 55.300 0.079 0.000 0.929 90 M CB 2.002 34.642 32.600 0.066 0.000 1.683 90 M HN 0.990 nan 8.290 nan 0.000 0.470 91 A N 5.276 128.236 122.820 0.232 0.000 2.371 91 A HA 0.871 5.191 4.320 0.001 0.000 0.311 91 A C -1.520 176.203 177.584 0.232 0.000 1.068 91 A CA -0.654 51.550 52.037 0.278 0.000 0.744 91 A CB 1.175 20.462 19.000 0.477 0.000 1.239 91 A HN 0.857 nan 8.150 nan 0.000 0.435 92 I N 1.783 122.354 120.570 0.002 0.000 2.465 92 I HA 0.468 4.638 4.170 0.001 0.000 0.291 92 I C -1.397 174.597 176.117 -0.206 0.000 1.014 92 I CA -0.454 60.842 61.300 -0.007 0.000 1.093 92 I CB 1.758 39.748 38.000 -0.015 0.000 1.267 92 I HN 0.645 nan 8.210 nan 0.000 0.431 93 Y N 3.163 123.514 120.300 0.086 0.000 2.462 93 Y HA 0.354 4.904 4.550 0.001 0.000 0.346 93 Y C -0.011 175.914 175.900 0.041 0.000 0.976 93 Y CA -1.107 57.042 58.100 0.082 0.000 1.044 93 Y CB 1.391 39.931 38.460 0.134 0.000 1.230 93 Y HN 0.598 nan 8.280 nan 0.000 0.455 94 D N 0.539 121.036 120.400 0.161 0.000 2.451 94 D HA 0.338 4.978 4.640 0.001 0.000 0.259 94 D C 0.950 177.308 176.300 0.097 0.000 1.201 94 D CA -0.272 53.785 54.000 0.095 0.000 1.028 94 D CB 0.694 41.529 40.800 0.059 0.000 1.095 94 D HN 0.547 nan 8.370 nan 0.000 0.539 95 A N -0.160 122.693 122.820 0.056 0.000 2.067 95 A HA -0.158 4.162 4.320 0.001 0.000 0.219 95 A C 1.598 179.208 177.584 0.044 0.000 1.158 95 A CA 0.841 52.902 52.037 0.041 0.000 0.661 95 A CB -0.738 18.275 19.000 0.021 0.000 0.801 95 A HN 0.532 nan 8.150 nan 0.000 0.452 96 N N -0.542 118.189 118.700 0.051 0.000 2.515 96 N HA 0.065 4.806 4.740 0.001 0.000 0.185 96 N C 1.245 176.796 175.510 0.067 0.000 1.109 96 N CA 1.113 54.193 53.050 0.050 0.000 0.903 96 N CB 0.049 38.563 38.487 0.045 0.000 0.969 96 N HN 0.655 nan 8.380 nan 0.000 0.450 97 G N -0.307 108.555 108.800 0.104 0.000 2.159 97 G HA2 -0.270 3.691 3.960 0.001 0.000 0.256 97 G HA3 -0.270 3.691 3.960 0.001 0.000 0.256 97 G C -0.046 174.996 174.900 0.237 0.000 0.977 97 G CA 0.253 45.438 45.100 0.142 0.000 0.652 97 G HN 0.326 nan 8.290 nan 0.000 0.531 98 S N 0.177 115.987 115.700 0.184 0.000 2.548 98 S HA 0.424 4.895 4.470 0.001 0.000 0.277 98 S C 0.405 175.077 174.600 0.120 0.000 1.315 98 S CA -0.279 58.010 58.200 0.148 0.000 1.050 98 S CB 1.548 64.792 63.200 0.074 0.000 0.918 98 S HN 0.534 nan 8.310 nan 0.000 0.497 99 Q N 2.417 122.219 119.800 0.002 0.000 2.297 99 Q HA 0.176 4.516 4.340 0.001 0.000 0.267 99 Q C 0.386 176.270 176.000 -0.194 0.000 1.006 99 Q CA -0.227 55.359 55.803 -0.361 0.000 0.896 99 Q CB 0.552 29.074 28.738 -0.360 0.000 1.186 99 Q HN 0.585 nan 8.270 nan 0.000 0.392 100 V N 3.125 122.908 119.914 -0.218 0.000 2.575 100 V HA 0.075 4.196 4.120 0.001 0.000 0.242 100 V C 0.337 176.388 176.094 -0.072 0.000 1.045 100 V CA 1.108 63.355 62.300 -0.089 0.000 1.065 100 V CB 0.271 32.068 31.823 -0.043 0.000 0.717 100 V HN 0.810 nan 8.190 nan 0.000 0.467 101 D N -2.757 117.579 120.400 -0.107 0.000 2.622 101 D HA 0.319 4.960 4.640 0.001 0.000 0.255 101 D C -2.038 174.264 176.300 0.002 0.000 1.246 101 D CA -0.445 53.528 54.000 -0.044 0.000 0.795 101 D CB 2.302 43.071 40.800 -0.052 0.000 1.369 101 D HN -0.007 nan 8.370 nan 0.000 0.425 102 Y N 2.015 122.271 120.300 -0.074 0.000 2.396 102 Y HA 0.571 5.122 4.550 0.000 0.000 0.332 102 Y C -1.729 174.161 175.900 -0.017 0.000 1.034 102 Y CA -0.800 57.278 58.100 -0.036 0.000 1.057 102 Y CB 0.941 39.394 38.460 -0.012 0.000 1.220 102 Y HN 0.245 nan 8.280 nan 0.000 0.440 103 I N 6.483 126.572 120.570 -0.802 0.000 2.410 103 I HA 0.370 4.540 4.170 0.001 0.000 0.286 103 I C 0.842 176.459 176.117 -0.834 0.000 1.009 103 I CA -0.302 60.619 61.300 -0.632 0.000 1.111 103 I CB 1.067 38.768 38.000 -0.498 0.000 1.262 103 I HN 0.945 nan 8.210 nan 0.000 0.443 104 A N 5.574 128.064 122.820 -0.549 0.000 1.929 104 A HA -0.044 4.276 4.320 0.001 0.000 0.216 104 A C 0.920 178.439 177.584 -0.107 0.000 1.176 104 A CA 1.343 53.224 52.037 -0.259 0.000 0.628 104 A CB -0.110 18.943 19.000 0.088 0.000 0.816 104 A HN 0.692 nan 8.150 nan 0.000 0.444 105 N N -0.844 117.815 118.700 -0.069 0.000 2.629 105 N HA 0.183 4.923 4.740 0.001 0.000 0.277 105 N C 0.448 175.937 175.510 -0.035 0.000 1.188 105 N CA 0.315 53.330 53.050 -0.060 0.000 0.835 105 N CB 1.431 39.921 38.487 0.004 0.000 1.420 105 N HN 0.150 nan 8.380 nan 0.000 0.542 106 V N 2.060 121.836 119.914 -0.231 0.000 2.453 106 V HA -0.186 3.935 4.120 0.001 0.000 0.252 106 V C 1.944 178.030 176.094 -0.013 0.000 1.068 106 V CA 1.384 63.562 62.300 -0.203 0.000 1.070 106 V CB -0.770 30.788 31.823 -0.441 0.000 0.664 106 V HN 0.570 nan 8.190 nan 0.000 0.461 107 L N -0.484 120.719 121.223 -0.034 0.000 2.191 107 L HA -0.072 4.269 4.340 0.001 0.000 0.212 107 L C 2.618 179.525 176.870 0.061 0.000 1.103 107 L CA 1.538 56.392 54.840 0.024 0.000 0.769 107 L CB -0.588 41.479 42.059 0.013 0.000 0.908 107 L HN 0.337 nan 8.230 nan 0.000 0.438 108 K N -1.086 119.370 120.400 0.093 0.000 2.487 108 K HA -0.087 4.233 4.320 0.001 0.000 0.192 108 K C 0.852 177.452 176.600 0.001 0.000 1.027 108 K CA 0.467 56.778 56.287 0.040 0.000 1.054 108 K CB 0.065 32.572 32.500 0.011 0.000 0.824 108 K HN 0.322 nan 8.250 nan 0.000 0.510 109 W N 2.407 123.668 121.300 -0.066 0.000 3.239 109 W HA 0.026 4.687 4.660 0.000 0.000 0.368 109 W C -0.174 176.312 176.519 -0.054 0.000 1.154 109 W CA -0.786 56.524 57.345 -0.058 0.000 1.860 109 W CB 0.080 29.503 29.460 -0.062 0.000 1.094 109 W HN 0.021 nan 8.180 nan 0.000 0.643 110 D N 0.957 121.418 120.400 0.101 0.000 2.434 110 D HA -0.033 4.608 4.640 0.001 0.000 0.252 110 D C -1.087 175.199 176.300 -0.023 0.000 1.185 110 D CA -1.004 53.016 54.000 0.034 0.000 0.886 110 D CB 0.936 41.736 40.800 -0.001 0.000 1.148 110 D HN 0.127 nan 8.370 nan 0.000 0.483 111 P HA 0.036 nan 4.420 nan 0.000 0.230 111 P C -0.450 176.768 177.300 -0.137 0.000 1.168 111 P CA 0.227 63.292 63.100 -0.059 0.000 0.793 111 P CB 0.455 32.145 31.700 -0.017 0.000 0.851 112 D N 1.014 121.315 120.400 -0.166 0.000 2.277 112 D HA 0.186 4.827 4.640 0.001 0.000 0.249 112 D C 0.029 176.037 176.300 -0.485 0.000 1.134 112 D CA 0.238 54.003 54.000 -0.392 0.000 0.863 112 D CB 1.152 41.837 40.800 -0.192 0.000 1.143 112 D HN 0.086 nan 8.370 nan 0.000 0.458 113 Q N 2.680 122.003 119.800 -0.795 0.000 3.064 113 Q HA 0.151 4.491 4.340 0.001 0.000 0.258 113 Q C -0.988 174.775 176.000 -0.394 0.000 0.972 113 Q CA -0.457 55.093 55.803 -0.422 0.000 0.761 113 Q CB 0.219 28.813 28.738 -0.239 0.000 1.281 113 Q HN 0.423 nan 8.270 nan 0.000 0.455 114 Y N -0.813 119.498 120.300 0.018 0.000 2.500 114 Y HA 0.129 4.679 4.550 0.001 0.000 0.246 114 Y C 1.993 177.911 175.900 0.031 0.000 1.146 114 Y CA 0.278 58.388 58.100 0.016 0.000 1.230 114 Y CB 0.549 39.018 38.460 0.014 0.000 1.214 114 Y HN 0.474 nan 8.280 nan 0.000 0.526 115 S N 0.514 116.292 115.700 0.130 0.000 2.343 115 S HA -0.209 4.261 4.470 0.001 0.000 0.219 115 S C 1.970 176.636 174.600 0.110 0.000 1.033 115 S CA 1.409 59.678 58.200 0.115 0.000 1.014 115 S CB -0.752 62.490 63.200 0.071 0.000 0.915 115 S HN 0.479 nan 8.310 nan 0.000 0.435 116 I N 2.874 123.486 120.570 0.069 0.000 2.394 116 I HA -0.203 3.967 4.170 0.001 0.000 0.251 116 I C 2.860 179.013 176.117 0.061 0.000 1.136 116 I CA 1.786 63.121 61.300 0.059 0.000 1.425 116 I CB -0.365 37.650 38.000 0.025 0.000 1.079 116 I HN 0.586 nan 8.210 nan 0.000 0.425 117 E N 1.390 121.629 120.200 0.066 0.000 2.118 117 E HA -0.262 4.089 4.350 0.001 0.000 0.195 117 E C 2.033 178.641 176.600 0.014 0.000 0.992 117 E CA 1.467 57.898 56.400 0.052 0.000 0.804 117 E CB -0.401 29.354 29.700 0.091 0.000 0.741 117 E HN 0.518 nan 8.360 nan 0.000 0.458 118 A N 1.363 124.203 122.820 0.032 0.000 1.929 118 A HA -0.151 4.170 4.320 0.001 0.000 0.216 118 A C 1.730 179.319 177.584 0.008 0.000 1.176 118 A CA 1.521 53.518 52.037 -0.068 0.000 0.628 118 A CB -0.355 18.680 19.000 0.059 0.000 0.816 118 A HN 0.216 nan 8.150 nan 0.000 0.444 119 D N -0.309 120.213 120.400 0.204 0.000 2.144 119 D HA -0.151 4.490 4.640 0.001 0.000 0.199 119 D C 1.904 178.303 176.300 0.165 0.000 0.984 119 D CA 1.542 55.710 54.000 0.280 0.000 0.834 119 D CB -0.147 40.758 40.800 0.174 0.000 0.955 119 D HN 0.654 nan 8.370 nan 0.000 0.465 120 K N 1.037 121.481 120.400 0.073 0.000 2.057 120 K HA -0.151 4.169 4.320 0.001 0.000 0.207 120 K C 1.765 178.370 176.600 0.008 0.000 1.049 120 K CA 1.211 57.521 56.287 0.038 0.000 0.931 120 K CB 0.106 32.615 32.500 0.015 0.000 0.714 120 K HN -0.051 nan 8.250 nan 0.000 0.440 121 K N -0.424 119.932 120.400 -0.074 0.000 2.097 121 K HA -0.087 4.234 4.320 0.001 0.000 0.205 121 K C 1.946 178.458 176.600 -0.146 0.000 1.050 121 K CA 1.432 57.623 56.287 -0.160 0.000 0.938 121 K CB -0.161 32.167 32.500 -0.287 0.000 0.718 121 K HN 0.077 nan 8.250 nan 0.000 0.442 122 F N 1.872 121.829 119.950 0.013 0.000 2.134 122 F HA -0.160 4.368 4.527 0.001 0.000 0.299 122 F C 2.377 178.183 175.800 0.011 0.000 1.097 122 F CA 1.157 59.164 58.000 0.011 0.000 1.264 122 F CB -0.380 38.628 39.000 0.013 0.000 1.001 122 F HN -0.079 nan 8.300 nan 0.000 0.479 123 K N 0.819 121.338 120.400 0.197 0.000 2.097 123 K HA -0.254 4.066 4.320 0.001 0.000 0.206 123 K C 2.100 178.744 176.600 0.073 0.000 1.049 123 K CA 1.705 58.059 56.287 0.112 0.000 0.933 123 K CB -0.304 32.246 32.500 0.084 0.000 0.717 123 K HN 0.319 nan 8.250 nan 0.000 0.442 124 Q N 1.077 120.908 119.800 0.051 0.000 2.079 124 Q HA -0.050 4.290 4.340 0.001 0.000 0.200 124 Q C 2.043 178.062 176.000 0.031 0.000 0.974 124 Q CA 1.577 57.397 55.803 0.027 0.000 0.840 124 Q CB -0.242 28.498 28.738 0.002 0.000 0.898 124 Q HN 0.433 nan 8.270 nan 0.000 0.430 125 I N 0.683 121.278 120.570 0.042 0.000 2.226 125 I HA -0.223 3.947 4.170 0.001 0.000 0.245 125 I C 2.116 178.265 176.117 0.055 0.000 1.100 125 I CA 1.205 62.533 61.300 0.047 0.000 1.374 125 I CB -0.327 37.714 38.000 0.068 0.000 1.057 125 I HN 0.254 nan 8.210 nan 0.000 0.413 126 E N 0.834 121.077 120.200 0.072 0.000 2.160 126 E HA -0.220 4.130 4.350 0.001 0.000 0.195 126 E C 1.610 178.236 176.600 0.043 0.000 0.991 126 E CA 1.201 57.636 56.400 0.059 0.000 0.810 126 E CB -0.289 29.451 29.700 0.066 0.000 0.742 126 E HN 0.549 nan 8.360 nan 0.000 0.466 127 D N 0.704 121.127 120.400 0.040 0.000 2.123 127 D HA -0.089 4.551 4.640 0.001 0.000 0.200 127 D C 1.811 178.126 176.300 0.026 0.000 0.976 127 D CA 0.827 54.846 54.000 0.032 0.000 0.831 127 D CB -0.153 40.664 40.800 0.028 0.000 0.974 127 D HN 0.182 nan 8.370 nan 0.000 0.469 128 K N 0.439 120.853 120.400 0.023 0.000 2.097 128 K HA -0.024 4.296 4.320 0.001 0.000 0.206 128 K C 2.292 178.900 176.600 0.013 0.000 1.049 128 K CA 0.583 56.880 56.287 0.016 0.000 0.933 128 K CB -0.021 32.487 32.500 0.012 0.000 0.717 128 K HN 0.161 nan 8.250 nan 0.000 0.442 129 I N 1.362 121.942 120.570 0.017 0.000 2.286 129 I HA -0.254 3.917 4.170 0.001 0.000 0.248 129 I C 2.159 178.281 176.117 0.008 0.000 1.115 129 I CA 1.308 62.614 61.300 0.010 0.000 1.392 129 I CB -0.187 37.824 38.000 0.019 0.000 1.065 129 I HN 0.233 nan 8.210 nan 0.000 0.418 130 E N 0.604 120.817 120.200 0.022 0.000 2.051 130 E HA -0.249 4.101 4.350 0.001 0.000 0.192 130 E C 2.065 178.684 176.600 0.030 0.000 0.991 130 E CA 1.243 57.662 56.400 0.032 0.000 0.799 130 E CB -0.038 29.686 29.700 0.040 0.000 0.748 130 E HN 0.486 nan 8.360 nan 0.000 0.449 131 E N 0.533 120.749 120.200 0.027 0.000 2.110 131 E HA -0.161 4.190 4.350 0.001 0.000 0.193 131 E C 2.069 178.678 176.600 0.015 0.000 0.988 131 E CA 0.717 57.136 56.400 0.030 0.000 0.804 131 E CB 0.004 29.719 29.700 0.025 0.000 0.745 131 E HN 0.242 nan 8.360 nan 0.000 0.458 132 I N 0.663 121.229 120.570 -0.006 0.000 2.179 132 I HA -0.291 3.879 4.170 0.001 0.000 0.242 132 I C 2.215 178.283 176.117 -0.082 0.000 1.088 132 I CA 0.969 62.250 61.300 -0.032 0.000 1.357 132 I CB -0.138 37.843 38.000 -0.032 0.000 1.051 132 I HN 0.149 nan 8.210 nan 0.000 0.409 133 L N -0.237 120.925 121.223 -0.102 0.000 2.046 133 L HA -0.245 4.096 4.340 0.001 0.000 0.208 133 L C 2.757 179.474 176.870 -0.255 0.000 1.077 133 L CA 1.472 56.164 54.840 -0.247 0.000 0.747 133 L CB -0.536 41.436 42.059 -0.145 0.000 0.896 133 L HN 0.259 nan 8.230 nan 0.000 0.432 134 S N -0.082 115.607 115.700 -0.018 0.000 2.370 134 S HA -0.231 4.239 4.470 0.001 0.000 0.226 134 S C 2.008 176.689 174.600 0.135 0.000 1.033 134 S CA 1.491 59.745 58.200 0.091 0.000 1.011 134 S CB -0.047 63.245 63.200 0.153 0.000 0.852 134 S HN 0.331 nan 8.310 nan 0.000 0.457 135 K N 0.335 120.791 120.400 0.093 0.000 2.063 135 K HA -0.034 4.286 4.320 0.001 0.000 0.208 135 K C 2.066 178.691 176.600 0.041 0.000 1.048 135 K CA 1.716 58.065 56.287 0.103 0.000 0.928 135 K CB -0.370 32.151 32.500 0.035 0.000 0.713 135 K HN 0.441 nan 8.250 nan 0.000 0.442 136 I N 0.106 120.617 120.570 -0.098 0.000 2.179 136 I HA -0.300 3.870 4.170 0.001 0.000 0.242 136 I C 2.017 178.062 176.117 -0.120 0.000 1.088 136 I CA 1.346 62.548 61.300 -0.164 0.000 1.357 136 I CB -0.293 37.520 38.000 -0.312 0.000 1.051 136 I HN 0.117 nan 8.210 nan 0.000 0.409 137 Y N 0.162 120.438 120.300 -0.040 0.000 2.224 137 Y HA -0.238 4.313 4.550 0.001 0.000 0.289 137 Y C 2.757 178.587 175.900 -0.117 0.000 1.146 137 Y CA 1.001 59.040 58.100 -0.102 0.000 1.182 137 Y CB -1.139 37.222 38.460 -0.166 0.000 0.983 137 Y HN 0.244 nan 8.280 nan 0.000 0.524 138 H N -0.465 118.685 119.070 0.133 0.000 2.319 138 H HA -0.150 4.406 4.556 0.001 0.000 0.299 138 H C 2.471 177.830 175.328 0.052 0.000 1.092 138 H CA 1.876 57.970 56.048 0.076 0.000 1.302 138 H CB -0.554 29.238 29.762 0.050 0.000 1.373 138 H HN 0.329 nan 8.280 nan 0.000 0.497 139 I N 1.020 121.679 120.570 0.148 0.000 2.163 139 I HA -0.261 3.909 4.170 0.001 0.000 0.243 139 I C 2.416 178.575 176.117 0.070 0.000 1.085 139 I CA 1.272 62.622 61.300 0.083 0.000 1.347 139 I CB -0.254 37.773 38.000 0.046 0.000 1.044 139 I HN 0.280 nan 8.210 nan 0.000 0.408 140 E N 0.751 120.995 120.200 0.074 0.000 2.097 140 E HA -0.249 4.101 4.350 0.001 0.000 0.196 140 E C 1.883 178.521 176.600 0.064 0.000 1.000 140 E CA 1.481 57.925 56.400 0.072 0.000 0.804 140 E CB -0.215 29.551 29.700 0.111 0.000 0.740 140 E HN 0.509 nan 8.360 nan 0.000 0.454 141 N N 0.973 119.717 118.700 0.074 0.000 2.120 141 N HA -0.152 4.589 4.740 0.001 0.000 0.188 141 N C 1.573 177.118 175.510 0.059 0.000 1.024 141 N CA 1.010 54.097 53.050 0.062 0.000 0.852 141 N CB -0.243 38.287 38.487 0.072 0.000 1.003 141 N HN 0.304 nan 8.380 nan 0.000 0.424 142 E N 0.680 120.921 120.200 0.068 0.000 2.085 142 E HA -0.114 4.236 4.350 0.001 0.000 0.194 142 E C 2.005 178.627 176.600 0.036 0.000 0.994 142 E CA 0.740 57.170 56.400 0.050 0.000 0.801 142 E CB -0.176 29.554 29.700 0.049 0.000 0.743 142 E HN 0.358 nan 8.360 nan 0.000 0.453 143 I N 1.242 121.834 120.570 0.036 0.000 2.226 143 I HA -0.285 3.886 4.170 0.001 0.000 0.245 143 I C 2.608 178.739 176.117 0.024 0.000 1.100 143 I CA 0.947 62.264 61.300 0.028 0.000 1.374 143 I CB -0.365 37.651 38.000 0.027 0.000 1.057 143 I HN 0.089 nan 8.210 nan 0.000 0.413 144 A N 0.671 123.507 122.820 0.027 0.000 1.908 144 A HA -0.273 4.048 4.320 0.001 0.000 0.218 144 A C 2.412 180.007 177.584 0.019 0.000 1.181 144 A CA 1.944 53.994 52.037 0.021 0.000 0.627 144 A CB -0.662 18.351 19.000 0.021 0.000 0.818 144 A HN 0.323 nan 8.150 nan 0.000 0.445 145 R N -0.516 119.997 120.500 0.022 0.000 2.073 145 R HA -0.078 4.263 4.340 0.001 0.000 0.234 145 R C 2.021 178.331 176.300 0.016 0.000 1.134 145 R CA 1.746 57.858 56.100 0.019 0.000 0.952 145 R CB -0.434 29.880 30.300 0.023 0.000 0.850 145 R HN 0.574 nan 8.270 nan 0.000 0.433 146 I N 0.860 121.440 120.570 0.017 0.000 2.151 146 I HA -0.351 3.820 4.170 0.001 0.000 0.243 146 I C 2.290 178.414 176.117 0.012 0.000 1.080 146 I CA 1.609 62.917 61.300 0.014 0.000 1.339 146 I CB -0.237 37.771 38.000 0.014 0.000 1.039 146 I HN 0.192 nan 8.210 nan 0.000 0.409 147 K N 0.480 120.887 120.400 0.012 0.000 2.063 147 K HA -0.256 4.065 4.320 0.001 0.000 0.208 147 K C 2.205 178.811 176.600 0.009 0.000 1.048 147 K CA 1.513 57.806 56.287 0.010 0.000 0.928 147 K CB -0.154 32.353 32.500 0.011 0.000 0.713 147 K HN 0.217 nan 8.250 nan 0.000 0.442 148 K N 0.849 121.255 120.400 0.009 0.000 2.002 148 K HA -0.148 4.172 4.320 0.001 0.000 0.209 148 K C 2.101 178.705 176.600 0.007 0.000 1.048 148 K CA 1.076 57.368 56.287 0.008 0.000 0.930 148 K CB -0.083 32.422 32.500 0.009 0.000 0.714 148 K HN -0.052 nan 8.250 nan 0.000 0.438 149 L N 1.254 122.481 121.223 0.008 0.000 1.997 149 L HA -0.239 4.101 4.340 0.001 0.000 0.216 149 L C 2.251 179.125 176.870 0.006 0.000 1.074 149 L CA 1.845 56.689 54.840 0.007 0.000 0.763 149 L CB -0.575 41.489 42.059 0.008 0.000 0.890 149 L HN 0.395 nan 8.230 nan 0.000 0.434 150 I N -3.478 117.096 120.570 0.006 0.000 3.564 150 I HA 0.231 4.402 4.170 0.001 0.000 0.294 150 I C 1.021 177.141 176.117 0.005 0.000 1.289 150 I CA 0.308 61.611 61.300 0.006 0.000 1.325 150 I CB -0.698 37.306 38.000 0.006 0.000 1.039 150 I HN 0.085 nan 8.210 nan 0.000 0.474 151 G N 0.000 108.803 108.800 0.005 0.000 5.446 151 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 151 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 151 G CA 0.000 45.103 45.100 0.005 0.000 0.502 151 G HN 0.000 nan 8.290 nan 0.000 0.925