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 1qy6_1_A DATA FIRST_RESID 1 DATA SEQUENCE VILPNNDRHQ ITDTTNGHYA PVTYIQVEAP TGTFIASGVV VGKDTLLTNK DATA SEQUENCE HVVDATHGDP HALKAFPSAI NQDNYPNGGF TAEQITKYSG EGDLAIVKFS DATA SEQUENCE PNEQNKHIGE VVKPATMSNN AETQTNQNIT VTGYPGDKPV ATMWESKGKI DATA SEQUENCE TYLKGEAMQY DLSTTGGNSG SPVFNEKNEV IGIHWGGVPN EFNGAVFINE DATA SEQUENCE NVRNFLKQNI EDINFA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.077 176.094 -0.028 0.000 1.182 1 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 1 V CB 0.000 31.779 31.823 -0.074 0.000 1.184 2 I N 5.041 125.591 120.570 -0.034 0.000 2.496 2 I HA 0.355 4.524 4.170 -0.002 0.000 0.285 2 I C -0.109 175.994 176.117 -0.023 0.000 1.080 2 I CA 0.278 61.559 61.300 -0.032 0.000 1.404 2 I CB 0.880 38.855 38.000 -0.040 0.000 1.403 2 I HN 0.357 nan 8.210 nan 0.000 0.539 3 L N 8.827 130.043 121.223 -0.010 0.000 2.256 3 L HA 0.517 4.855 4.340 -0.002 0.000 0.261 3 L C -1.459 175.414 176.870 0.004 0.000 1.022 3 L CA -1.989 52.852 54.840 0.002 0.000 0.828 3 L CB 0.651 42.724 42.059 0.023 0.000 1.374 3 L HN 0.190 nan 8.230 nan 0.000 0.436 4 P HA -0.136 nan 4.420 nan 0.000 0.216 4 P C -0.079 177.228 177.300 0.011 0.000 1.150 4 P CA 1.127 64.233 63.100 0.010 0.000 0.843 4 P CB 0.117 31.827 31.700 0.016 0.000 0.787 5 N N 0.449 119.161 118.700 0.021 0.000 2.439 5 N HA 0.016 4.755 4.740 -0.002 0.000 0.243 5 N C -0.884 174.634 175.510 0.014 0.000 1.088 5 N CA -0.078 52.986 53.050 0.023 0.000 0.940 5 N CB -1.117 37.392 38.487 0.037 0.000 1.180 5 N HN -0.038 nan 8.380 nan 0.000 0.505 6 N N 2.856 121.556 118.700 0.001 0.000 2.776 6 N HA 0.100 4.839 4.740 -0.002 0.000 0.245 6 N C -1.739 173.762 175.510 -0.016 0.000 1.121 6 N CA -0.453 52.588 53.050 -0.016 0.000 0.852 6 N CB 0.363 38.831 38.487 -0.032 0.000 1.142 6 N HN 0.358 nan 8.380 nan 0.000 0.514 7 D N 3.085 123.485 120.400 -0.000 0.000 2.408 7 D HA 0.287 4.926 4.640 -0.002 0.000 0.261 7 D C -0.937 175.382 176.300 0.031 0.000 1.190 7 D CA -0.207 53.798 54.000 0.009 0.000 0.910 7 D CB 0.465 41.289 40.800 0.041 0.000 1.097 7 D HN 0.462 nan 8.370 nan 0.000 0.522 8 R N 2.193 122.689 120.500 -0.007 0.000 2.686 8 R HA 0.513 4.851 4.340 -0.002 0.000 0.286 8 R C -0.415 175.934 176.300 0.081 0.000 0.969 8 R CA -0.833 55.328 56.100 0.102 0.000 0.898 8 R CB 2.378 32.749 30.300 0.119 0.000 1.183 8 R HN 0.361 nan 8.270 nan 0.000 0.456 9 H N 1.324 120.547 119.070 0.255 0.000 2.637 9 H HA 0.168 4.723 4.556 -0.002 0.000 0.363 9 H C -0.883 174.280 175.328 -0.275 0.000 1.131 9 H CA -0.684 55.395 56.048 0.052 0.000 1.183 9 H CB 2.644 32.383 29.762 -0.038 0.000 1.637 9 H HN 0.408 nan 8.280 nan 0.000 0.531 10 Q N 2.718 122.100 119.800 -0.695 0.000 2.261 10 Q HA 0.237 4.576 4.340 -0.002 0.000 0.252 10 Q C -0.691 174.908 176.000 -0.667 0.000 0.915 10 Q CA -0.729 54.318 55.803 -1.260 0.000 0.915 10 Q CB 0.654 28.444 28.738 -1.580 0.000 1.204 10 Q HN 0.424 nan 8.270 nan 0.000 0.421 11 I N 4.498 124.677 120.570 -0.652 0.000 2.307 11 I HA 0.076 4.245 4.170 -0.002 0.000 0.289 11 I C 1.287 177.139 176.117 -0.442 0.000 1.021 11 I CA -0.015 60.945 61.300 -0.568 0.000 1.224 11 I CB 0.681 38.240 38.000 -0.735 0.000 1.376 11 I HN 0.818 nan 8.210 nan 0.000 0.470 12 T N 0.323 114.670 114.554 -0.345 0.000 3.031 12 T HA 0.028 4.377 4.350 -0.002 0.000 0.254 12 T C 0.707 175.297 174.700 -0.184 0.000 1.060 12 T CA 0.205 62.160 62.100 -0.240 0.000 1.135 12 T CB 0.155 68.907 68.868 -0.194 0.000 0.896 12 T HN 0.386 nan 8.240 nan 0.000 0.472 13 D N 2.934 123.216 120.400 -0.196 0.000 2.524 13 D HA 0.200 4.839 4.640 -0.002 0.000 0.222 13 D C 1.434 177.647 176.300 -0.145 0.000 1.142 13 D CA -0.050 53.871 54.000 -0.132 0.000 0.973 13 D CB 0.804 41.543 40.800 -0.101 0.000 1.025 13 D HN 0.404 nan 8.370 nan 0.000 0.519 14 T N -1.239 113.249 114.554 -0.111 0.000 3.007 14 T HA -0.139 4.210 4.350 -0.002 0.000 0.270 14 T C 1.433 176.152 174.700 0.032 0.000 1.107 14 T CA 1.195 63.257 62.100 -0.064 0.000 1.118 14 T CB -0.291 68.578 68.868 0.001 0.000 0.889 14 T HN 0.280 nan 8.240 nan 0.000 0.506 15 T N -1.039 113.531 114.554 0.027 0.000 3.163 15 T HA 0.261 4.610 4.350 -0.002 0.000 0.252 15 T C 0.292 175.016 174.700 0.040 0.000 1.056 15 T CA -0.702 61.425 62.100 0.045 0.000 0.947 15 T CB -0.444 68.448 68.868 0.041 0.000 1.016 15 T HN 0.373 nan 8.240 nan 0.000 0.554 16 N N 0.857 119.587 118.700 0.049 0.000 2.430 16 N HA 0.546 5.285 4.740 -0.002 0.000 0.292 16 N C 0.940 176.492 175.510 0.070 0.000 1.051 16 N CA 0.964 54.044 53.050 0.051 0.000 0.917 16 N CB 1.038 39.548 38.487 0.039 0.000 1.164 16 N HN 0.371 nan 8.380 nan 0.000 0.484 17 G N 2.471 111.280 108.800 0.014 0.000 2.566 17 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.280 17 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.280 17 G C 0.629 175.456 174.900 -0.121 0.000 1.225 17 G CA 0.638 45.715 45.100 -0.039 0.000 0.966 17 G HN 1.020 nan 8.290 nan 0.000 0.560 18 H N 0.336 119.183 119.070 -0.372 0.000 2.556 18 H HA 0.117 4.671 4.556 -0.002 0.000 0.268 18 H C 1.977 177.051 175.328 -0.423 0.000 0.996 18 H CA 1.606 57.392 56.048 -0.437 0.000 1.157 18 H CB -0.332 29.026 29.762 -0.673 0.000 1.355 18 H HN 0.666 nan 8.280 nan 0.000 0.597 19 Y N 1.260 121.237 120.300 -0.538 0.000 2.395 19 Y HA 0.091 4.639 4.550 -0.002 0.000 0.293 19 Y C 2.968 178.813 175.900 -0.091 0.000 1.123 19 Y CA 0.650 58.537 58.100 -0.355 0.000 1.227 19 Y CB -0.078 38.175 38.460 -0.345 0.000 1.012 19 Y HN 0.341 nan 8.280 nan 0.000 0.552 20 A N 1.560 124.424 122.820 0.073 0.000 1.915 20 A HA -0.229 4.090 4.320 -0.002 0.000 0.220 20 A C -0.113 177.535 177.584 0.106 0.000 1.198 20 A CA 2.130 54.220 52.037 0.087 0.000 0.647 20 A CB -1.916 17.116 19.000 0.054 0.000 0.825 20 A HN 0.304 nan 8.150 nan 0.000 0.456 21 P HA 0.092 nan 4.420 nan 0.000 0.237 21 P C -0.003 177.395 177.300 0.163 0.000 1.178 21 P CA 0.396 63.560 63.100 0.107 0.000 0.766 21 P CB -0.248 31.510 31.700 0.097 0.000 0.876 22 V N 1.182 121.233 119.914 0.229 0.000 2.529 22 V HA 0.082 4.201 4.120 -0.002 0.000 0.292 22 V C 0.703 177.008 176.094 0.351 0.000 1.028 22 V CA 0.897 63.377 62.300 0.299 0.000 1.074 22 V CB 0.226 32.240 31.823 0.319 0.000 0.958 22 V HN 0.096 nan 8.190 nan 0.000 0.481 23 T N 4.825 119.593 114.554 0.356 0.000 2.863 23 T HA 0.439 4.787 4.350 -0.002 0.000 0.285 23 T C -0.969 173.886 174.700 0.258 0.000 1.009 23 T CA -0.342 61.930 62.100 0.287 0.000 0.989 23 T CB 1.351 70.284 68.868 0.108 0.000 1.004 23 T HN 0.517 nan 8.240 nan 0.000 0.455 24 Y N 3.255 123.430 120.300 -0.209 0.000 2.313 24 Y HA 0.671 5.220 4.550 -0.002 0.000 0.332 24 Y C -0.920 174.944 175.900 -0.059 0.000 1.071 24 Y CA -1.403 56.380 58.100 -0.527 0.000 1.169 24 Y CB 0.350 38.229 38.460 -0.969 0.000 1.192 24 Y HN 0.533 nan 8.280 nan 0.000 0.487 25 I N 6.139 126.405 120.570 -0.507 0.000 2.509 25 I HA 0.354 4.523 4.170 -0.002 0.000 0.293 25 I C -0.876 174.940 176.117 -0.502 0.000 1.020 25 I CA -0.897 60.192 61.300 -0.351 0.000 1.088 25 I CB 2.103 40.070 38.000 -0.055 0.000 1.267 25 I HN 0.533 nan 8.210 nan 0.000 0.430 26 Q N 4.591 124.248 119.800 -0.238 0.000 2.290 26 Q HA 0.464 4.803 4.340 -0.002 0.000 0.269 26 Q C -1.602 174.436 176.000 0.063 0.000 1.016 26 Q CA -0.557 55.188 55.803 -0.096 0.000 0.754 26 Q CB 2.695 31.429 28.738 -0.007 0.000 1.247 26 Q HN 0.447 nan 8.270 nan 0.000 0.451 27 V N 4.234 124.229 119.914 0.134 0.000 2.304 27 V HA 0.182 4.301 4.120 -0.002 0.000 0.269 27 V C -0.397 175.785 176.094 0.146 0.000 1.036 27 V CA -0.440 61.947 62.300 0.145 0.000 0.840 27 V CB 1.133 33.058 31.823 0.170 0.000 1.036 27 V HN 0.745 nan 8.190 nan 0.000 0.466 28 E N 4.081 124.353 120.200 0.120 0.000 1.856 28 E HA 0.489 4.838 4.350 -0.002 0.000 0.263 28 E C 0.382 177.047 176.600 0.108 0.000 1.137 28 E CA -0.137 56.332 56.400 0.116 0.000 1.007 28 E CB 0.810 30.576 29.700 0.109 0.000 1.117 28 E HN 0.790 nan 8.360 nan 0.000 0.438 29 A N 3.782 126.674 122.820 0.120 0.000 2.286 29 A HA 0.323 4.642 4.320 -0.002 0.000 0.286 29 A C -1.251 176.392 177.584 0.097 0.000 1.097 29 A CA -1.229 50.882 52.037 0.122 0.000 0.821 29 A CB 0.225 19.323 19.000 0.164 0.000 1.076 29 A HN 0.359 nan 8.150 nan 0.000 0.490 30 P HA -0.099 nan 4.420 nan 0.000 0.226 30 P C 1.070 178.402 177.300 0.053 0.000 1.153 30 P CA 1.775 64.908 63.100 0.055 0.000 0.777 30 P CB -0.109 31.611 31.700 0.034 0.000 0.794 31 T N -4.274 110.319 114.554 0.064 0.000 3.081 31 T HA 0.433 4.782 4.350 -0.002 0.000 0.255 31 T C 0.947 175.696 174.700 0.081 0.000 1.113 31 T CA 0.407 62.544 62.100 0.063 0.000 1.082 31 T CB -0.161 68.746 68.868 0.064 0.000 0.939 31 T HN 0.287 nan 8.240 nan 0.000 0.506 32 G N -0.129 108.730 108.800 0.097 0.000 2.352 32 G HA2 0.379 4.337 3.960 -0.002 0.000 0.302 32 G HA3 0.379 4.337 3.960 -0.002 0.000 0.302 32 G C -1.301 173.679 174.900 0.134 0.000 1.370 32 G CA -0.803 44.361 45.100 0.107 0.000 0.918 32 G HN 0.164 nan 8.290 nan 0.000 0.610 33 T N 0.896 115.530 114.554 0.133 0.000 2.749 33 T HA 0.530 4.879 4.350 -0.002 0.000 0.287 33 T C -0.813 173.999 174.700 0.187 0.000 0.970 33 T CA -0.053 62.137 62.100 0.150 0.000 0.980 33 T CB 1.105 70.042 68.868 0.116 0.000 0.924 33 T HN 0.556 nan 8.240 nan 0.000 0.456 34 F N 5.658 125.643 119.950 0.058 0.000 2.410 34 F HA 0.608 5.134 4.527 -0.001 0.000 0.349 34 F C -0.077 175.750 175.800 0.046 0.000 1.117 34 F CA -1.533 56.503 58.000 0.059 0.000 1.104 34 F CB 0.433 39.463 39.000 0.050 0.000 1.122 34 F HN 0.512 nan 8.300 nan 0.000 0.483 35 I N 3.694 123.990 120.570 -0.457 0.000 2.460 35 I HA 0.960 5.129 4.170 -0.002 0.000 0.298 35 I C -0.712 175.190 176.117 -0.357 0.000 0.989 35 I CA -0.501 60.637 61.300 -0.270 0.000 1.173 35 I CB 1.540 39.518 38.000 -0.036 0.000 1.338 35 I HN 0.722 nan 8.210 nan 0.000 0.456 36 A N 3.879 126.626 122.820 -0.122 0.000 2.594 36 A HA 0.888 5.206 4.320 -0.002 0.000 0.307 36 A C -0.878 176.781 177.584 0.125 0.000 1.203 36 A CA -0.576 51.478 52.037 0.029 0.000 0.644 36 A CB 1.309 20.390 19.000 0.135 0.000 1.349 36 A HN 0.751 nan 8.150 nan 0.000 0.510 37 S N -2.058 113.760 115.700 0.197 0.000 2.740 37 S HA 0.970 5.439 4.470 -0.002 0.000 0.300 37 S C -0.048 174.675 174.600 0.205 0.000 1.147 37 S CA -0.107 58.255 58.200 0.270 0.000 0.871 37 S CB 1.891 65.306 63.200 0.358 0.000 1.173 37 S HN 2.204 nan 8.310 nan 0.000 0.510 38 G N -0.693 108.237 108.800 0.218 0.000 2.342 38 G HA2 0.517 4.476 3.960 -0.002 0.000 0.297 38 G HA3 0.517 4.476 3.960 -0.002 0.000 0.297 38 G C -2.267 172.726 174.900 0.154 0.000 1.313 38 G CA -0.245 44.952 45.100 0.162 0.000 0.830 38 G HN 0.952 nan 8.290 nan 0.000 0.506 39 V N -0.188 119.791 119.914 0.109 0.000 2.733 39 V HA 0.629 4.748 4.120 -0.002 0.000 0.306 39 V C -0.577 175.550 176.094 0.056 0.000 1.084 39 V CA -0.653 61.701 62.300 0.090 0.000 0.905 39 V CB 1.805 33.662 31.823 0.056 0.000 1.010 39 V HN 0.910 nan 8.190 nan 0.000 0.424 40 V N 7.223 127.158 119.914 0.035 0.000 2.508 40 V HA 0.208 4.327 4.120 -0.002 0.000 0.281 40 V C 0.950 177.044 176.094 -0.000 0.000 1.041 40 V CA 0.790 63.087 62.300 -0.005 0.000 1.016 40 V CB 1.247 33.035 31.823 -0.059 0.000 0.984 40 V HN 1.027 nan 8.190 nan 0.000 0.478 41 V N 1.676 121.586 119.914 -0.006 0.000 3.330 41 V HA 0.787 4.906 4.120 -0.002 0.000 0.309 41 V C 0.480 176.558 176.094 -0.028 0.000 1.481 41 V CA 0.600 62.884 62.300 -0.026 0.000 1.068 41 V CB 0.150 31.948 31.823 -0.042 0.000 0.935 41 V HN 0.927 nan 8.190 nan 0.000 0.453 42 G N -0.205 108.584 108.800 -0.019 0.000 2.600 42 G HA2 0.351 4.310 3.960 -0.002 0.000 0.293 42 G HA3 0.351 4.310 3.960 -0.002 0.000 0.293 42 G C -0.049 174.834 174.900 -0.028 0.000 1.408 42 G CA 0.031 45.119 45.100 -0.021 0.000 0.782 42 G HN 0.027 nan 8.290 nan 0.000 0.482 43 K N -0.920 119.457 120.400 -0.039 0.000 2.113 43 K HA -0.099 4.220 4.320 -0.002 0.000 0.208 43 K C 0.481 177.077 176.600 -0.007 0.000 1.047 43 K CA 2.111 58.362 56.287 -0.059 0.000 0.928 43 K CB 0.059 32.479 32.500 -0.133 0.000 0.716 43 K HN 0.402 nan 8.250 nan 0.000 0.446 44 D N 0.042 120.462 120.400 0.032 0.000 2.527 44 D HA 0.037 4.676 4.640 -0.002 0.000 0.224 44 D C -0.447 175.945 176.300 0.154 0.000 1.217 44 D CA 0.152 54.226 54.000 0.124 0.000 0.819 44 D CB 1.188 42.088 40.800 0.167 0.000 1.061 44 D HN 0.295 nan 8.370 nan 0.000 0.515 45 T N -0.747 113.864 114.554 0.095 0.000 2.912 45 T HA 0.640 4.989 4.350 -0.002 0.000 0.288 45 T C -0.485 174.286 174.700 0.119 0.000 1.030 45 T CA -0.819 61.353 62.100 0.119 0.000 1.020 45 T CB 2.871 71.772 68.868 0.054 0.000 1.056 45 T HN -0.082 nan 8.240 nan 0.000 0.480 46 L N 2.109 123.439 121.223 0.178 0.000 2.424 46 L HA 0.669 5.008 4.340 -0.002 0.000 0.258 46 L C -1.925 175.022 176.870 0.128 0.000 0.995 46 L CA -1.280 53.657 54.840 0.162 0.000 0.821 46 L CB 1.831 44.068 42.059 0.295 0.000 1.383 46 L HN 0.857 nan 8.230 nan 0.000 0.410 47 L N 2.962 124.243 121.223 0.097 0.000 2.334 47 L HA 0.775 5.114 4.340 -0.002 0.000 0.276 47 L C 0.121 177.046 176.870 0.092 0.000 1.014 47 L CA -0.203 54.688 54.840 0.085 0.000 0.815 47 L CB 1.997 44.093 42.059 0.061 0.000 1.268 47 L HN 0.843 nan 8.230 nan 0.000 0.428 48 T N 0.111 114.715 114.554 0.083 0.000 2.637 48 T HA 0.359 4.707 4.350 -0.002 0.000 0.303 48 T C -1.274 173.454 174.700 0.046 0.000 1.288 48 T CA -0.660 61.485 62.100 0.076 0.000 1.040 48 T CB 1.455 70.369 68.868 0.077 0.000 1.644 48 T HN 0.533 nan 8.240 nan 0.000 0.480 49 N N 0.985 119.676 118.700 -0.014 0.000 2.476 49 N HA 0.406 5.145 4.740 -0.002 0.000 0.275 49 N C 0.777 176.228 175.510 -0.098 0.000 1.190 49 N CA -0.471 52.538 53.050 -0.069 0.000 0.977 49 N CB 1.016 39.348 38.487 -0.259 0.000 1.200 49 N HN 0.512 nan 8.380 nan 0.000 0.515 50 K N 0.081 120.458 120.400 -0.039 0.000 2.103 50 K HA -0.112 4.207 4.320 -0.002 0.000 0.204 50 K C 1.723 178.299 176.600 -0.039 0.000 1.052 50 K CA 0.941 57.215 56.287 -0.022 0.000 0.945 50 K CB -0.172 32.334 32.500 0.011 0.000 0.722 50 K HN 0.599 nan 8.250 nan 0.000 0.443 51 H N -0.114 118.949 119.070 -0.012 0.000 2.491 51 H HA -0.033 4.522 4.556 -0.002 0.000 0.290 51 H C 1.977 177.229 175.328 -0.126 0.000 1.050 51 H CA 1.154 57.167 56.048 -0.059 0.000 1.309 51 H CB -0.389 29.370 29.762 -0.005 0.000 1.392 51 H HN 0.086 nan 8.280 nan 0.000 0.554 52 V N 1.030 120.761 119.914 -0.305 0.000 2.488 52 V HA -0.115 4.004 4.120 -0.002 0.000 0.246 52 V C 2.359 178.353 176.094 -0.168 0.000 1.046 52 V CA 1.068 63.279 62.300 -0.148 0.000 1.053 52 V CB -0.629 31.213 31.823 0.031 0.000 0.679 52 V HN 0.266 nan 8.190 nan 0.000 0.458 53 V N 0.866 120.701 119.914 -0.132 0.000 2.515 53 V HA -0.147 3.972 4.120 -0.002 0.000 0.250 53 V C 2.316 178.313 176.094 -0.162 0.000 1.058 53 V CA 2.298 64.528 62.300 -0.117 0.000 1.064 53 V CB -0.735 31.041 31.823 -0.079 0.000 0.675 53 V HN 0.605 nan 8.190 nan 0.000 0.461 54 D N 0.447 120.737 120.400 -0.184 0.000 2.310 54 D HA -0.053 4.586 4.640 -0.002 0.000 0.212 54 D C 2.101 178.160 176.300 -0.400 0.000 0.965 54 D CA 1.250 55.114 54.000 -0.226 0.000 0.879 54 D CB -0.033 40.668 40.800 -0.166 0.000 0.921 54 D HN 0.467 nan 8.370 nan 0.000 0.510 55 A N 0.595 123.143 122.820 -0.454 0.000 2.172 55 A HA -0.100 4.218 4.320 -0.002 0.000 0.216 55 A C 2.222 179.555 177.584 -0.418 0.000 1.154 55 A CA 1.683 53.382 52.037 -0.564 0.000 0.701 55 A CB -0.616 17.937 19.000 -0.745 0.000 0.789 55 A HN 0.325 nan 8.150 nan 0.000 0.465 56 T N -4.978 109.410 114.554 -0.277 0.000 3.067 56 T HA -0.027 4.322 4.350 -0.002 0.000 0.261 56 T C 0.717 175.398 174.700 -0.033 0.000 1.110 56 T CA 0.809 62.843 62.100 -0.112 0.000 1.113 56 T CB -0.508 68.311 68.868 -0.081 0.000 0.917 56 T HN 0.617 nan 8.240 nan 0.000 0.499 57 H N 0.793 119.828 119.070 -0.058 0.000 2.839 57 H HA -0.177 4.377 4.556 -0.002 0.000 0.298 57 H C 1.523 176.826 175.328 -0.041 0.000 1.224 57 H CA 0.945 56.966 56.048 -0.045 0.000 1.144 57 H CB -1.850 27.894 29.762 -0.031 0.000 1.372 57 H HN 0.868 nan 8.280 nan 0.000 0.408 58 G N -0.037 108.766 108.800 0.005 0.000 2.195 58 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.246 58 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.246 58 G C -0.054 174.826 174.900 -0.034 0.000 0.984 58 G CA 0.412 45.504 45.100 -0.013 0.000 0.633 58 G HN 0.609 nan 8.290 nan 0.000 0.525 59 D N 0.898 121.285 120.400 -0.022 0.000 2.454 59 D HA 0.523 5.161 4.640 -0.002 0.000 0.225 59 D C -0.247 175.994 176.300 -0.099 0.000 1.081 59 D CA -1.995 51.975 54.000 -0.049 0.000 0.864 59 D CB 1.568 42.379 40.800 0.018 0.000 1.040 59 D HN 0.116 nan 8.370 nan 0.000 0.517 60 P HA -0.149 nan 4.420 nan 0.000 0.221 60 P C 0.804 177.991 177.300 -0.188 0.000 1.150 60 P CA 0.801 63.757 63.100 -0.240 0.000 0.800 60 P CB 0.202 31.710 31.700 -0.320 0.000 0.787 61 H N 0.125 119.180 119.070 -0.026 0.000 2.561 61 H HA 0.135 4.689 4.556 -0.002 0.000 0.278 61 H C 1.840 177.173 175.328 0.008 0.000 1.014 61 H CA 0.995 57.038 56.048 -0.008 0.000 1.211 61 H CB -0.589 29.174 29.762 0.001 0.000 1.365 61 H HN 0.181 nan 8.280 nan 0.000 0.594 62 A N 0.559 123.434 122.820 0.092 0.000 2.169 62 A HA 0.104 4.423 4.320 -0.002 0.000 0.212 62 A C 1.158 178.782 177.584 0.067 0.000 1.153 62 A CA -0.141 51.945 52.037 0.080 0.000 0.756 62 A CB -0.060 18.980 19.000 0.067 0.000 0.813 62 A HN 0.272 nan 8.150 nan 0.000 0.471 63 L N 1.282 122.530 121.223 0.042 0.000 2.257 63 L HA 0.355 4.693 4.340 -0.002 0.000 0.290 63 L C -0.968 175.955 176.870 0.089 0.000 1.044 63 L CA -0.658 54.210 54.840 0.048 0.000 0.810 63 L CB 0.814 42.871 42.059 -0.003 0.000 1.193 63 L HN 0.001 nan 8.230 nan 0.000 0.425 64 K N 4.531 124.968 120.400 0.062 0.000 2.207 64 K HA 0.761 5.079 4.320 -0.002 0.000 0.255 64 K C -0.983 175.500 176.600 -0.195 0.000 0.941 64 K CA -0.570 55.680 56.287 -0.063 0.000 0.825 64 K CB 2.143 34.578 32.500 -0.107 0.000 1.119 64 K HN 0.586 nan 8.250 nan 0.000 0.430 65 A N 2.472 125.043 122.820 -0.415 0.000 2.371 65 A HA 0.786 5.105 4.320 -0.002 0.000 0.311 65 A C -1.404 175.749 177.584 -0.717 0.000 1.068 65 A CA -0.723 51.055 52.037 -0.431 0.000 0.744 65 A CB 0.452 19.228 19.000 -0.373 0.000 1.239 65 A HN 0.529 nan 8.150 nan 0.000 0.435 66 F N 3.423 123.286 119.950 -0.146 0.000 2.552 66 F HA 0.369 4.895 4.527 -0.002 0.000 0.369 66 F C -2.258 173.536 175.800 -0.010 0.000 1.112 66 F CA -2.377 55.546 58.000 -0.129 0.000 1.129 66 F CB 1.737 40.478 39.000 -0.432 0.000 1.360 66 F HN 0.300 nan 8.300 nan 0.000 0.473 67 P HA 0.075 nan 4.420 nan 0.000 0.271 67 P C 0.183 177.616 177.300 0.221 0.000 1.216 67 P CA 0.263 63.452 63.100 0.147 0.000 0.771 67 P CB 1.388 33.113 31.700 0.043 0.000 0.864 68 S N -0.819 115.035 115.700 0.257 0.000 3.476 68 S HA -0.190 4.279 4.470 -0.002 0.000 0.309 68 S C 0.716 175.487 174.600 0.285 0.000 1.222 68 S CA 0.829 59.179 58.200 0.249 0.000 0.922 68 S CB -2.414 60.887 63.200 0.168 0.000 1.023 68 S HN 0.983 nan 8.310 nan 0.000 0.591 69 A N 0.319 123.359 122.820 0.367 0.000 2.546 69 A HA 0.490 4.809 4.320 -0.002 0.000 0.243 69 A C 1.242 179.006 177.584 0.300 0.000 1.063 69 A CA 0.474 52.734 52.037 0.372 0.000 0.757 69 A CB -0.027 19.136 19.000 0.271 0.000 0.991 69 A HN 0.510 nan 8.150 nan 0.000 0.503 70 I N 0.825 121.485 120.570 0.151 0.000 2.927 70 I HA 0.104 4.273 4.170 -0.002 0.000 0.268 70 I C 0.684 176.803 176.117 0.003 0.000 1.153 70 I CA 0.902 62.229 61.300 0.046 0.000 1.459 70 I CB -0.120 37.871 38.000 -0.015 0.000 1.149 70 I HN 0.952 nan 8.210 nan 0.000 0.443 71 N N -0.906 117.762 118.700 -0.053 0.000 3.261 71 N HA 0.060 4.799 4.740 -0.002 0.000 0.248 71 N C -0.861 174.523 175.510 -0.209 0.000 1.498 71 N CA -0.856 52.138 53.050 -0.093 0.000 0.884 71 N CB 0.483 38.921 38.487 -0.082 0.000 1.428 71 N HN -0.033 nan 8.380 nan 0.000 0.517 72 Q N -0.207 119.482 119.800 -0.184 0.000 2.269 72 Q HA 0.041 4.380 4.340 -0.002 0.000 0.300 72 Q C -0.708 175.074 176.000 -0.362 0.000 1.070 72 Q CA 1.028 56.697 55.803 -0.223 0.000 0.957 72 Q CB -0.166 28.500 28.738 -0.120 0.000 1.131 72 Q HN 0.568 nan 8.270 nan 0.000 0.377 73 D N 2.666 122.699 120.400 -0.612 0.000 2.945 73 D HA -0.246 4.393 4.640 -0.002 0.000 0.225 73 D C -0.915 174.957 176.300 -0.714 0.000 1.158 73 D CA 1.484 55.083 54.000 -0.668 0.000 0.805 73 D CB -1.415 39.220 40.800 -0.275 0.000 1.098 73 D HN 0.764 nan 8.370 nan 0.000 0.426 74 N N 0.188 118.325 118.700 -0.939 0.000 2.727 74 N HA 0.215 4.954 4.740 -0.002 0.000 0.252 74 N C -1.288 173.986 175.510 -0.393 0.000 1.283 74 N CA -0.346 52.411 53.050 -0.488 0.000 0.782 74 N CB 0.502 38.834 38.487 -0.259 0.000 1.199 74 N HN -0.025 nan 8.380 nan 0.000 0.520 75 Y N 2.254 122.562 120.300 0.014 0.000 2.587 75 Y HA 0.359 4.908 4.550 -0.002 0.000 0.328 75 Y C -1.338 174.614 175.900 0.087 0.000 0.980 75 Y CA -1.864 56.285 58.100 0.081 0.000 1.272 75 Y CB 1.244 39.803 38.460 0.164 0.000 1.094 75 Y HN 0.445 nan 8.280 nan 0.000 0.503 76 P HA -0.170 nan 4.420 nan 0.000 0.221 76 P C 0.115 177.503 177.300 0.148 0.000 1.145 76 P CA 1.468 64.649 63.100 0.134 0.000 0.795 76 P CB 0.512 32.273 31.700 0.103 0.000 0.775 77 N N -0.856 117.965 118.700 0.200 0.000 2.200 77 N HA 0.174 4.912 4.740 -0.002 0.000 0.224 77 N C 1.151 176.770 175.510 0.182 0.000 1.179 77 N CA 0.792 53.959 53.050 0.195 0.000 0.877 77 N CB 1.250 39.874 38.487 0.227 0.000 1.072 77 N HN 0.166 nan 8.380 nan 0.000 0.519 78 G N 0.311 109.233 108.800 0.203 0.000 2.598 78 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.244 78 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.244 78 G C -0.091 174.856 174.900 0.079 0.000 1.302 78 G CA -0.357 44.826 45.100 0.138 0.000 0.903 78 G HN 0.491 nan 8.290 nan 0.000 0.575 79 G N -1.956 106.717 108.800 -0.213 0.000 2.569 79 G HA2 0.852 4.811 3.960 -0.002 0.000 0.300 79 G HA3 0.852 4.811 3.960 -0.002 0.000 0.300 79 G C -1.402 173.063 174.900 -0.725 0.000 1.269 79 G CA -0.696 44.080 45.100 -0.540 0.000 0.959 79 G HN 0.848 nan 8.290 nan 0.000 0.478 80 F N -0.724 118.941 119.950 -0.474 0.000 2.576 80 F HA 0.592 5.118 4.527 -0.002 0.000 0.313 80 F C 0.372 176.143 175.800 -0.048 0.000 1.078 80 F CA -0.712 57.140 58.000 -0.246 0.000 0.921 80 F CB 2.776 41.562 39.000 -0.356 0.000 1.232 80 F HN 0.295 nan 8.300 nan 0.000 0.459 81 T N 1.736 116.469 114.554 0.299 0.000 2.824 81 T HA 0.693 5.041 4.350 -0.002 0.000 0.280 81 T C -0.066 174.844 174.700 0.350 0.000 0.995 81 T CA -0.583 61.687 62.100 0.284 0.000 1.009 81 T CB 1.465 70.424 68.868 0.151 0.000 0.955 81 T HN 0.754 nan 8.240 nan 0.000 0.452 82 A N 2.006 124.870 122.820 0.073 0.000 2.386 82 A HA 0.453 4.772 4.320 -0.002 0.000 0.248 82 A C 1.047 178.530 177.584 -0.168 0.000 1.082 82 A CA -0.334 51.472 52.037 -0.385 0.000 0.789 82 A CB 0.174 18.839 19.000 -0.557 0.000 1.025 82 A HN 1.052 nan 8.150 nan 0.000 0.490 83 E N -0.363 119.703 120.200 -0.224 0.000 2.500 83 E HA 0.197 4.546 4.350 -0.002 0.000 0.217 83 E C 0.298 176.791 176.600 -0.179 0.000 0.848 83 E CA -0.057 56.261 56.400 -0.136 0.000 1.217 83 E CB 0.256 29.957 29.700 0.002 0.000 1.217 83 E HN 0.646 nan 8.360 nan 0.000 0.573 84 Q N 0.831 120.513 119.800 -0.197 0.000 2.340 84 Q HA 0.510 4.848 4.340 -0.002 0.000 0.276 84 Q C -1.839 174.066 176.000 -0.157 0.000 1.048 84 Q CA -0.658 55.055 55.803 -0.149 0.000 0.832 84 Q CB 2.136 30.820 28.738 -0.090 0.000 1.373 84 Q HN 0.223 nan 8.270 nan 0.000 0.409 85 I N 1.980 122.481 120.570 -0.115 0.000 2.509 85 I HA 0.476 4.645 4.170 -0.002 0.000 0.293 85 I C -0.808 175.292 176.117 -0.028 0.000 1.020 85 I CA -0.670 60.580 61.300 -0.085 0.000 1.088 85 I CB 2.530 40.475 38.000 -0.092 0.000 1.267 85 I HN 0.514 nan 8.210 nan 0.000 0.430 86 T N 5.153 119.717 114.554 0.018 0.000 2.890 86 T HA 0.357 4.706 4.350 -0.002 0.000 0.295 86 T C -0.523 174.274 174.700 0.162 0.000 0.993 86 T CA -0.853 61.297 62.100 0.084 0.000 0.979 86 T CB 1.239 70.161 68.868 0.090 0.000 0.967 86 T HN 0.398 nan 8.240 nan 0.000 0.441 87 K N 1.962 122.445 120.400 0.138 0.000 2.118 87 K HA 0.338 4.657 4.320 -0.002 0.000 0.267 87 K C -0.349 176.343 176.600 0.155 0.000 0.991 87 K CA -0.806 55.556 56.287 0.124 0.000 0.916 87 K CB 1.495 34.017 32.500 0.037 0.000 1.041 87 K HN 0.651 nan 8.250 nan 0.000 0.455 88 Y N 1.503 121.709 120.300 -0.158 0.000 2.610 88 Y HA -0.156 4.393 4.550 -0.001 0.000 0.332 88 Y C 1.347 177.031 175.900 -0.360 0.000 1.201 88 Y CA 0.174 57.893 58.100 -0.636 0.000 1.465 88 Y CB 0.751 38.845 38.460 -0.611 0.000 1.283 88 Y HN 0.804 nan 8.280 nan 0.000 0.563 89 S N 2.820 118.051 115.700 -0.781 0.000 2.489 89 S HA 0.122 4.591 4.470 -0.002 0.000 0.228 89 S C 0.944 175.071 174.600 -0.788 0.000 0.995 89 S CA 0.133 57.990 58.200 -0.570 0.000 0.934 89 S CB -0.250 62.778 63.200 -0.286 0.000 0.771 89 S HN 0.845 nan 8.310 nan 0.000 0.522 90 G N 0.891 108.705 108.800 -1.644 0.000 2.510 90 G HA2 0.371 4.329 3.960 -0.002 0.000 0.280 90 G HA3 0.371 4.329 3.960 -0.002 0.000 0.280 90 G C 0.478 175.080 174.900 -0.498 0.000 1.386 90 G CA -0.449 44.049 45.100 -1.003 0.000 1.047 90 G HN 0.143 nan 8.290 nan 0.000 0.527 91 E N 0.022 120.111 120.200 -0.184 0.000 2.208 91 E HA -0.016 4.332 4.350 -0.002 0.000 0.193 91 E C 1.804 178.399 176.600 -0.008 0.000 0.988 91 E CA 0.453 56.801 56.400 -0.086 0.000 0.828 91 E CB -0.589 29.078 29.700 -0.055 0.000 0.763 91 E HN 0.434 nan 8.360 nan 0.000 0.478 92 G N 2.277 111.173 108.800 0.159 0.000 2.224 92 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.239 92 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.239 92 G C -0.129 174.839 174.900 0.115 0.000 1.240 92 G CA -0.171 45.028 45.100 0.165 0.000 0.896 92 G HN -0.065 nan 8.290 nan 0.000 0.496 93 D N 1.691 122.098 120.400 0.011 0.000 2.600 93 D HA 0.130 4.769 4.640 -0.002 0.000 0.226 93 D C -0.077 176.272 176.300 0.082 0.000 1.119 93 D CA -0.111 53.906 54.000 0.028 0.000 1.051 93 D CB -0.234 40.563 40.800 -0.005 0.000 1.106 93 D HN 0.113 nan 8.370 nan 0.000 0.491 94 L N 1.597 122.867 121.223 0.078 0.000 2.422 94 L HA 0.803 5.142 4.340 -0.002 0.000 0.264 94 L C -1.749 175.167 176.870 0.077 0.000 0.984 94 L CA -0.581 54.293 54.840 0.057 0.000 0.819 94 L CB 1.619 43.657 42.059 -0.034 0.000 1.330 94 L HN 0.212 nan 8.230 nan 0.000 0.410 95 A N 4.860 127.729 122.820 0.083 0.000 2.572 95 A HA 0.769 5.088 4.320 -0.002 0.000 0.295 95 A C -1.408 176.246 177.584 0.117 0.000 1.072 95 A CA -0.559 51.542 52.037 0.106 0.000 0.691 95 A CB 1.600 20.629 19.000 0.048 0.000 1.291 95 A HN 0.604 nan 8.150 nan 0.000 0.404 96 I N 1.325 121.977 120.570 0.136 0.000 2.377 96 I HA 0.510 4.679 4.170 -0.002 0.000 0.293 96 I C -0.799 175.329 176.117 0.018 0.000 0.987 96 I CA -0.938 60.417 61.300 0.093 0.000 1.185 96 I CB 1.860 39.916 38.000 0.094 0.000 1.341 96 I HN 0.297 nan 8.210 nan 0.000 0.455 97 V N 6.170 126.079 119.914 -0.009 0.000 2.487 97 V HA 0.366 4.485 4.120 -0.002 0.000 0.298 97 V C -0.151 175.832 176.094 -0.184 0.000 1.028 97 V CA -0.809 61.400 62.300 -0.152 0.000 0.860 97 V CB 1.789 33.485 31.823 -0.211 0.000 0.991 97 V HN 0.638 nan 8.190 nan 0.000 0.427 98 K N 3.720 123.966 120.400 -0.257 0.000 2.182 98 K HA 0.684 5.003 4.320 -0.002 0.000 0.262 98 K C -1.586 174.840 176.600 -0.291 0.000 0.957 98 K CA -0.432 55.773 56.287 -0.136 0.000 0.842 98 K CB 1.102 33.567 32.500 -0.058 0.000 1.099 98 K HN 0.453 nan 8.250 nan 0.000 0.438 99 F N 1.047 121.003 119.950 0.011 0.000 2.507 99 F HA 0.304 4.830 4.527 -0.001 0.000 0.327 99 F C 0.620 176.461 175.800 0.068 0.000 1.068 99 F CA -0.623 57.398 58.000 0.035 0.000 0.965 99 F CB 1.920 40.927 39.000 0.011 0.000 1.192 99 F HN 0.511 nan 8.300 nan 0.000 0.476 100 S N 2.143 118.007 115.700 0.273 0.000 2.646 100 S HA 0.619 5.088 4.470 -0.002 0.000 0.276 100 S C -2.686 172.017 174.600 0.172 0.000 1.222 100 S CA -1.374 56.930 58.200 0.173 0.000 1.014 100 S CB 1.079 64.355 63.200 0.126 0.000 0.991 100 S HN 0.355 nan 8.310 nan 0.000 0.533 101 P HA 0.145 nan 4.420 nan 0.000 0.271 101 P C -0.514 176.797 177.300 0.018 0.000 1.233 101 P CA -0.346 62.709 63.100 -0.074 0.000 0.789 101 P CB 0.197 31.706 31.700 -0.318 0.000 0.951 102 N N -0.906 117.777 118.700 -0.029 0.000 2.476 102 N HA 0.110 4.849 4.740 -0.002 0.000 0.287 102 N C 1.394 176.827 175.510 -0.128 0.000 1.262 102 N CA 0.113 53.041 53.050 -0.203 0.000 0.980 102 N CB -1.227 36.934 38.487 -0.543 0.000 1.163 102 N HN 0.425 nan 8.380 nan 0.000 0.592 103 E N -1.032 119.084 120.200 -0.140 0.000 2.171 103 E HA -0.229 4.120 4.350 -0.002 0.000 0.197 103 E C 1.424 177.989 176.600 -0.059 0.000 0.997 103 E CA 1.747 58.097 56.400 -0.083 0.000 0.810 103 E CB -0.958 28.696 29.700 -0.077 0.000 0.738 103 E HN 0.704 nan 8.360 nan 0.000 0.467 104 Q N -0.109 119.652 119.800 -0.064 0.000 2.280 104 Q HA 0.175 4.513 4.340 -0.002 0.000 0.202 104 Q C 0.045 176.036 176.000 -0.015 0.000 0.903 104 Q CA 0.374 56.159 55.803 -0.030 0.000 0.948 104 Q CB 0.399 29.125 28.738 -0.020 0.000 1.058 104 Q HN 0.581 nan 8.270 nan 0.000 0.493 105 N N -0.148 118.533 118.700 -0.030 0.000 2.741 105 N HA -0.165 4.574 4.740 -0.002 0.000 0.250 105 N C -0.829 174.668 175.510 -0.023 0.000 1.115 105 N CA 0.816 53.848 53.050 -0.029 0.000 0.724 105 N CB -0.525 37.962 38.487 -0.001 0.000 1.090 105 N HN 0.183 nan 8.380 nan 0.000 0.558 106 K N 0.802 121.205 120.400 0.004 0.000 2.098 106 K HA 0.352 4.671 4.320 -0.002 0.000 0.258 106 K C 0.300 176.950 176.600 0.083 0.000 0.973 106 K CA -0.321 56.017 56.287 0.085 0.000 0.898 106 K CB 1.129 33.715 32.500 0.144 0.000 1.057 106 K HN 0.165 nan 8.250 nan 0.000 0.447 107 H N 1.939 121.104 119.070 0.158 0.000 2.472 107 H HA 0.168 4.723 4.556 -0.002 0.000 0.335 107 H C 1.284 176.536 175.328 -0.128 0.000 1.136 107 H CA -0.240 55.851 56.048 0.072 0.000 1.264 107 H CB 1.946 31.717 29.762 0.016 0.000 1.486 107 H HN 0.580 nan 8.280 nan 0.000 0.517 108 I N 1.835 122.137 120.570 -0.447 0.000 2.335 108 I HA -0.157 4.012 4.170 -0.002 0.000 0.251 108 I C 1.853 177.736 176.117 -0.390 0.000 1.129 108 I CA 1.558 62.262 61.300 -0.994 0.000 1.402 108 I CB -0.086 37.149 38.000 -1.276 0.000 1.069 108 I HN 0.691 nan 8.210 nan 0.000 0.424 109 G N -0.453 108.246 108.800 -0.168 0.000 3.088 109 G HA2 0.010 3.968 3.960 -0.002 0.000 0.212 109 G HA3 0.010 3.968 3.960 -0.002 0.000 0.212 109 G C 1.139 176.022 174.900 -0.029 0.000 1.173 109 G CA -0.033 45.016 45.100 -0.085 0.000 0.779 109 G HN 0.466 nan 8.290 nan 0.000 0.540 110 E N -0.356 119.849 120.200 0.009 0.000 2.330 110 E HA 0.009 4.358 4.350 -0.002 0.000 0.200 110 E C 2.502 179.131 176.600 0.049 0.000 0.922 110 E CA 0.442 56.868 56.400 0.044 0.000 0.935 110 E CB 0.381 30.142 29.700 0.102 0.000 0.917 110 E HN 0.340 nan 8.360 nan 0.000 0.491 111 V N -1.020 118.928 119.914 0.056 0.000 3.041 111 V HA 0.079 4.198 4.120 -0.002 0.000 0.260 111 V C 0.893 177.018 176.094 0.052 0.000 1.105 111 V CA 0.203 62.552 62.300 0.082 0.000 1.125 111 V CB 0.038 31.957 31.823 0.160 0.000 0.730 111 V HN -0.122 nan 8.190 nan 0.000 0.479 112 V N 0.065 119.988 119.914 0.015 0.000 3.007 112 V HA 0.400 4.519 4.120 -0.002 0.000 0.311 112 V C -0.417 175.678 176.094 0.002 0.000 1.120 112 V CA -1.154 61.154 62.300 0.014 0.000 0.980 112 V CB 2.353 34.179 31.823 0.005 0.000 1.033 112 V HN 0.378 nan 8.190 nan 0.000 0.429 113 K N 4.117 124.524 120.400 0.011 0.000 2.285 113 K HA 0.410 4.729 4.320 -0.002 0.000 0.286 113 K C -2.496 174.107 176.600 0.006 0.000 1.072 113 K CA -1.531 54.760 56.287 0.006 0.000 0.913 113 K CB 1.213 33.718 32.500 0.009 0.000 1.067 113 K HN 0.340 nan 8.250 nan 0.000 0.479 114 P HA -0.098 nan 4.420 nan 0.000 0.266 114 P C -1.031 176.274 177.300 0.009 0.000 1.193 114 P CA 0.026 63.123 63.100 -0.006 0.000 0.770 114 P CB 0.684 32.371 31.700 -0.021 0.000 0.836 115 A N 2.605 125.440 122.820 0.024 0.000 2.366 115 A HA 0.373 4.692 4.320 -0.002 0.000 0.249 115 A C 0.222 177.798 177.584 -0.013 0.000 1.084 115 A CA 0.201 52.270 52.037 0.054 0.000 0.794 115 A CB -0.231 18.836 19.000 0.112 0.000 1.034 115 A HN 0.495 nan 8.150 nan 0.000 0.491 116 T N 3.556 118.108 114.554 -0.004 0.000 2.799 116 T HA 0.470 4.819 4.350 -0.002 0.000 0.286 116 T C 0.023 174.644 174.700 -0.131 0.000 0.973 116 T CA -0.286 61.774 62.100 -0.067 0.000 1.035 116 T CB 0.496 69.347 68.868 -0.029 0.000 0.932 116 T HN 0.501 nan 8.240 nan 0.000 0.469 117 M N 2.389 121.802 119.600 -0.311 0.000 2.264 117 M HA 0.385 4.864 4.480 -0.002 0.000 0.352 117 M C 0.615 176.763 176.300 -0.253 0.000 1.173 117 M CA -0.611 54.407 55.300 -0.470 0.000 1.075 117 M CB 1.190 33.047 32.600 -1.240 0.000 1.621 117 M HN 0.553 nan 8.290 nan 0.000 0.457 118 S N 1.346 116.994 115.700 -0.088 0.000 2.610 118 S HA 0.274 4.743 4.470 -0.002 0.000 0.273 118 S C 0.957 175.665 174.600 0.180 0.000 1.274 118 S CA -0.452 57.779 58.200 0.051 0.000 1.023 118 S CB 0.550 63.780 63.200 0.049 0.000 0.962 118 S HN 0.655 nan 8.310 nan 0.000 0.523 119 N N 2.386 121.185 118.700 0.166 0.000 2.463 119 N HA 0.046 4.784 4.740 -0.002 0.000 0.181 119 N C -0.063 175.482 175.510 0.059 0.000 1.078 119 N CA 0.193 53.327 53.050 0.140 0.000 0.902 119 N CB -0.503 38.038 38.487 0.089 0.000 0.970 119 N HN 0.661 nan 8.380 nan 0.000 0.451 120 N N -0.264 118.477 118.700 0.067 0.000 2.708 120 N HA -0.216 4.522 4.740 -0.002 0.000 0.251 120 N C 0.682 176.262 175.510 0.117 0.000 1.123 120 N CA 0.753 53.857 53.050 0.089 0.000 0.739 120 N CB -1.139 37.316 38.487 -0.054 0.000 1.113 120 N HN 0.334 nan 8.380 nan 0.000 0.561 121 A N 0.030 122.899 122.820 0.081 0.000 2.014 121 A HA -0.075 4.244 4.320 -0.002 0.000 0.218 121 A C 1.675 179.304 177.584 0.075 0.000 1.163 121 A CA 1.304 53.383 52.037 0.069 0.000 0.652 121 A CB 0.059 19.086 19.000 0.045 0.000 0.808 121 A HN 0.498 nan 8.150 nan 0.000 0.449 122 E N -0.609 119.639 120.200 0.080 0.000 2.526 122 E HA 0.086 4.435 4.350 -0.002 0.000 0.208 122 E C -0.523 176.125 176.600 0.081 0.000 0.997 122 E CA -0.221 56.219 56.400 0.067 0.000 0.961 122 E CB 0.505 30.235 29.700 0.050 0.000 1.030 122 E HN 0.335 nan 8.360 nan 0.000 0.483 123 T N 2.768 117.398 114.554 0.127 0.000 2.888 123 T HA 0.101 4.450 4.350 -0.002 0.000 0.301 123 T C 0.010 174.753 174.700 0.072 0.000 1.001 123 T CA 0.208 62.391 62.100 0.138 0.000 1.147 123 T CB 0.479 69.517 68.868 0.283 0.000 0.931 123 T HN 0.174 nan 8.240 nan 0.000 0.541 124 Q N 0.780 120.595 119.800 0.025 0.000 2.590 124 Q HA 0.503 4.842 4.340 -0.002 0.000 0.295 124 Q C -1.062 174.921 176.000 -0.028 0.000 0.973 124 Q CA -1.200 54.593 55.803 -0.017 0.000 0.768 124 Q CB 0.800 29.537 28.738 -0.002 0.000 1.479 124 Q HN 0.363 nan 8.270 nan 0.000 0.419 125 T N 2.341 116.867 114.554 -0.045 0.000 2.940 125 T HA 0.071 4.420 4.350 -0.002 0.000 0.309 125 T C 0.455 175.155 174.700 -0.000 0.000 1.056 125 T CA 0.717 62.800 62.100 -0.028 0.000 1.137 125 T CB -0.170 68.675 68.868 -0.038 0.000 0.976 125 T HN 0.791 nan 8.240 nan 0.000 0.547 126 N N 0.329 119.039 118.700 0.017 0.000 2.984 126 N HA -0.142 4.596 4.740 -0.002 0.000 0.227 126 N C -0.166 175.360 175.510 0.027 0.000 0.903 126 N CA 0.804 53.869 53.050 0.024 0.000 0.995 126 N CB -0.737 37.760 38.487 0.017 0.000 1.065 126 N HN 0.709 nan 8.380 nan 0.000 0.585 127 Q N 0.722 120.539 119.800 0.028 0.000 2.299 127 Q HA 0.293 4.631 4.340 -0.002 0.000 0.246 127 Q C 0.066 176.087 176.000 0.034 0.000 0.935 127 Q CA -0.368 55.453 55.803 0.030 0.000 0.887 127 Q CB 0.732 29.490 28.738 0.033 0.000 1.223 127 Q HN 0.121 nan 8.270 nan 0.000 0.439 128 N N 2.343 121.060 118.700 0.028 0.000 2.520 128 N HA 0.330 5.069 4.740 -0.002 0.000 0.273 128 N C -0.342 175.182 175.510 0.024 0.000 1.155 128 N CA 0.165 53.230 53.050 0.025 0.000 0.967 128 N CB 0.676 39.176 38.487 0.020 0.000 1.092 128 N HN 0.493 nan 8.380 nan 0.000 0.457 129 I N -2.387 118.192 120.570 0.015 0.000 3.264 129 I HA 0.680 4.849 4.170 -0.002 0.000 0.315 129 I C -0.366 175.750 176.117 -0.002 0.000 1.154 129 I CA -0.988 60.318 61.300 0.009 0.000 0.962 129 I CB 2.361 40.350 38.000 -0.018 0.000 1.265 129 I HN 0.342 nan 8.210 nan 0.000 0.463 130 T N -0.372 114.199 114.554 0.029 0.000 2.909 130 T HA 0.739 5.088 4.350 -0.002 0.000 0.299 130 T C -1.042 173.686 174.700 0.047 0.000 1.073 130 T CA -0.736 61.397 62.100 0.056 0.000 0.999 130 T CB 1.835 70.793 68.868 0.150 0.000 1.098 130 T HN 0.518 nan 8.240 nan 0.000 0.477 131 V N 2.631 122.537 119.914 -0.013 0.000 2.407 131 V HA 0.578 4.696 4.120 -0.002 0.000 0.291 131 V C -0.224 175.907 176.094 0.063 0.000 1.018 131 V CA -0.517 61.754 62.300 -0.048 0.000 0.842 131 V CB 1.649 33.326 31.823 -0.243 0.000 0.996 131 V HN 1.169 nan 8.190 nan 0.000 0.426 132 T N 3.900 118.558 114.554 0.173 0.000 2.792 132 T HA 0.848 5.197 4.350 -0.002 0.000 0.280 132 T C 0.380 175.168 174.700 0.146 0.000 0.990 132 T CA -0.007 62.215 62.100 0.204 0.000 0.960 132 T CB 1.757 70.850 68.868 0.375 0.000 0.939 132 T HN 1.031 nan 8.240 nan 0.000 0.439 133 G N 1.377 110.207 108.800 0.050 0.000 2.529 133 G HA2 0.450 4.409 3.960 -0.002 0.000 0.238 133 G HA3 0.450 4.409 3.960 -0.002 0.000 0.238 133 G C -2.152 172.655 174.900 -0.154 0.000 1.207 133 G CA -0.674 44.451 45.100 0.041 0.000 0.928 133 G HN 0.506 nan 8.290 nan 0.000 0.495 134 Y N 2.409 122.834 120.300 0.209 0.000 2.842 134 Y HA 0.432 4.981 4.550 -0.002 0.000 0.334 134 Y C -2.029 173.953 175.900 0.137 0.000 1.019 134 Y CA -2.085 56.145 58.100 0.216 0.000 1.258 134 Y CB 1.654 40.289 38.460 0.292 0.000 1.106 134 Y HN 0.175 nan 8.280 nan 0.000 0.545 135 P HA 0.051 nan 4.420 nan 0.000 0.271 135 P C 0.843 178.138 177.300 -0.008 0.000 1.216 135 P CA 0.225 63.326 63.100 0.001 0.000 0.771 135 P CB 1.632 33.235 31.700 -0.163 0.000 0.864 136 G N 2.613 111.412 108.800 -0.002 0.000 2.848 136 G HA2 -0.146 3.812 3.960 -0.002 0.000 0.208 136 G HA3 -0.146 3.812 3.960 -0.002 0.000 0.208 136 G C 0.732 175.602 174.900 -0.051 0.000 1.152 136 G CA 0.105 45.201 45.100 -0.006 0.000 0.789 136 G HN 0.576 nan 8.290 nan 0.000 0.531 137 D N -0.536 119.798 120.400 -0.110 0.000 2.349 137 D HA 0.095 4.734 4.640 -0.002 0.000 0.214 137 D C 0.679 176.869 176.300 -0.183 0.000 1.063 137 D CA 0.112 54.033 54.000 -0.131 0.000 0.847 137 D CB 0.429 41.143 40.800 -0.144 0.000 0.933 137 D HN -0.013 nan 8.370 nan 0.000 0.513 138 K N 0.769 121.043 120.400 -0.211 0.000 2.280 138 K HA 0.507 4.826 4.320 -0.002 0.000 0.234 138 K C -2.548 174.035 176.600 -0.030 0.000 1.028 138 K CA -2.115 54.040 56.287 -0.220 0.000 0.882 138 K CB 0.182 32.371 32.500 -0.519 0.000 1.194 138 K HN -0.116 nan 8.250 nan 0.000 0.458 139 P HA 0.005 nan 4.420 nan 0.000 0.265 139 P C -0.467 176.874 177.300 0.067 0.000 1.187 139 P CA -0.214 62.927 63.100 0.068 0.000 0.766 139 P CB 0.319 32.079 31.700 0.099 0.000 0.820 140 V N 2.830 122.756 119.914 0.020 0.000 2.681 140 V HA 0.031 4.150 4.120 -0.002 0.000 0.306 140 V C 1.245 177.285 176.094 -0.090 0.000 1.077 140 V CA 1.489 63.778 62.300 -0.019 0.000 1.224 140 V CB -0.978 30.830 31.823 -0.025 0.000 0.879 140 V HN 0.958 nan 8.190 nan 0.000 0.494 141 A N 3.323 126.001 122.820 -0.236 0.000 2.832 141 A HA -0.160 4.159 4.320 -0.002 0.000 0.280 141 A C 0.641 178.284 177.584 0.098 0.000 1.464 141 A CA 1.041 52.810 52.037 -0.447 0.000 0.804 141 A CB -2.328 16.269 19.000 -0.672 0.000 1.020 141 A HN 1.542 nan 8.150 nan 0.000 0.563 142 T N -2.268 112.449 114.554 0.273 0.000 2.824 142 T HA 0.667 5.015 4.350 -0.002 0.000 0.280 142 T C 0.013 174.814 174.700 0.168 0.000 0.995 142 T CA -0.253 61.990 62.100 0.239 0.000 1.009 142 T CB 1.652 70.692 68.868 0.287 0.000 0.955 142 T HN 0.813 nan 8.240 nan 0.000 0.452 143 M N 3.438 122.906 119.600 -0.221 0.000 2.180 143 M HA 0.480 4.958 4.480 -0.002 0.000 0.358 143 M C -1.923 174.123 176.300 -0.425 0.000 1.233 143 M CA -0.508 54.468 55.300 -0.540 0.000 1.114 143 M CB 0.449 32.732 32.600 -0.528 0.000 1.594 143 M HN 0.757 nan 8.290 nan 0.000 0.467 144 W N 3.291 124.422 121.300 -0.282 0.000 2.915 144 W HA 0.419 5.077 4.660 -0.002 0.000 0.337 144 W C -0.733 175.737 176.519 -0.083 0.000 1.102 144 W CA -0.512 56.746 57.345 -0.145 0.000 1.224 144 W CB 1.136 30.533 29.460 -0.105 0.000 1.416 144 W HN 0.501 nan 8.180 nan 0.000 0.503 145 E N 1.712 122.014 120.200 0.170 0.000 2.156 145 E HA 0.462 4.810 4.350 -0.002 0.000 0.279 145 E C -0.839 175.873 176.600 0.186 0.000 0.965 145 E CA -0.271 56.234 56.400 0.176 0.000 0.789 145 E CB 1.376 31.180 29.700 0.173 0.000 1.098 145 E HN 0.239 nan 8.360 nan 0.000 0.397 146 S N 3.888 119.662 115.700 0.123 0.000 2.437 146 S HA 0.398 4.867 4.470 -0.002 0.000 0.305 146 S C -0.966 173.663 174.600 0.048 0.000 1.109 146 S CA -0.766 57.477 58.200 0.073 0.000 1.099 146 S CB 0.554 63.755 63.200 0.003 0.000 1.004 146 S HN 0.417 nan 8.310 nan 0.000 0.475 147 K N 2.442 122.879 120.400 0.062 0.000 2.182 147 K HA 0.782 5.101 4.320 -0.002 0.000 0.262 147 K C 0.316 176.931 176.600 0.025 0.000 0.957 147 K CA -0.595 55.721 56.287 0.048 0.000 0.842 147 K CB 1.822 34.372 32.500 0.083 0.000 1.099 147 K HN 0.721 nan 8.250 nan 0.000 0.438 148 G N 1.390 110.195 108.800 0.010 0.000 2.494 148 G HA2 0.360 4.318 3.960 -0.002 0.000 0.308 148 G HA3 0.360 4.318 3.960 -0.002 0.000 0.308 148 G C -1.594 173.325 174.900 0.030 0.000 1.263 148 G CA -0.736 44.379 45.100 0.025 0.000 0.840 148 G HN 0.379 nan 8.290 nan 0.000 0.479 149 K N -0.533 119.906 120.400 0.064 0.000 2.395 149 K HA 0.588 4.907 4.320 -0.002 0.000 0.247 149 K C -0.676 176.000 176.600 0.127 0.000 0.973 149 K CA -0.809 55.522 56.287 0.073 0.000 0.828 149 K CB 2.833 35.370 32.500 0.062 0.000 1.272 149 K HN 0.352 nan 8.250 nan 0.000 0.439 150 I N 1.824 122.461 120.570 0.112 0.000 2.496 150 I HA -0.008 4.161 4.170 -0.002 0.000 0.285 150 I C 1.291 177.465 176.117 0.095 0.000 1.080 150 I CA 0.317 61.700 61.300 0.139 0.000 1.404 150 I CB 1.042 39.089 38.000 0.079 0.000 1.403 150 I HN 0.840 nan 8.210 nan 0.000 0.539 151 T N 2.308 116.925 114.554 0.105 0.000 3.003 151 T HA 0.161 4.510 4.350 -0.002 0.000 0.261 151 T C -0.231 174.534 174.700 0.109 0.000 1.003 151 T CA -0.183 61.965 62.100 0.080 0.000 0.917 151 T CB 0.071 68.983 68.868 0.072 0.000 1.084 151 T HN 0.507 nan 8.240 nan 0.000 0.522 152 Y N 0.222 120.463 120.300 -0.099 0.000 2.424 152 Y HA 0.587 5.136 4.550 -0.002 0.000 0.323 152 Y C -2.526 173.272 175.900 -0.171 0.000 1.174 152 Y CA -1.411 56.606 58.100 -0.139 0.000 1.060 152 Y CB 1.386 39.730 38.460 -0.194 0.000 1.314 152 Y HN 0.126 nan 8.280 nan 0.000 0.439 153 L N 6.560 127.445 121.223 -0.563 0.000 2.476 153 L HA 0.574 4.912 4.340 -0.002 0.000 0.269 153 L C -1.429 175.075 176.870 -0.610 0.000 0.965 153 L CA -0.676 53.843 54.840 -0.534 0.000 0.845 153 L CB 2.212 43.990 42.059 -0.468 0.000 1.259 153 L HN 0.659 nan 8.230 nan 0.000 0.403 154 K N 2.803 122.936 120.400 -0.444 0.000 2.589 154 K HA 0.604 4.923 4.320 -0.002 0.000 0.253 154 K C 0.230 176.810 176.600 -0.035 0.000 0.974 154 K CA 0.306 56.431 56.287 -0.270 0.000 0.835 154 K CB 1.672 33.947 32.500 -0.374 0.000 1.272 154 K HN 0.655 nan 8.250 nan 0.000 0.444 155 G N 3.760 112.578 108.800 0.030 0.000 2.591 155 G HA2 -0.400 3.559 3.960 -0.002 0.000 0.298 155 G HA3 -0.400 3.559 3.960 -0.002 0.000 0.298 155 G C 0.164 175.188 174.900 0.206 0.000 1.195 155 G CA 0.644 45.807 45.100 0.104 0.000 0.989 155 G HN 0.811 nan 8.290 nan 0.000 0.551 156 E N 0.743 121.060 120.200 0.196 0.000 2.437 156 E HA 0.626 4.975 4.350 -0.002 0.000 0.195 156 E C 0.490 177.257 176.600 0.278 0.000 1.029 156 E CA 0.296 56.845 56.400 0.249 0.000 0.948 156 E CB 0.543 30.345 29.700 0.169 0.000 1.082 156 E HN 1.135 nan 8.360 nan 0.000 0.456 157 A N 1.746 124.717 122.820 0.251 0.000 2.365 157 A HA 0.739 5.058 4.320 -0.002 0.000 0.318 157 A C -0.769 176.933 177.584 0.197 0.000 1.091 157 A CA -0.860 51.334 52.037 0.261 0.000 0.763 157 A CB 1.473 20.634 19.000 0.267 0.000 1.248 157 A HN 0.349 nan 8.150 nan 0.000 0.442 158 M N 1.734 121.454 119.600 0.199 0.000 2.433 158 M HA 0.505 4.984 4.480 -0.002 0.000 0.290 158 M C -1.877 174.418 176.300 -0.007 0.000 1.173 158 M CA -0.239 55.111 55.300 0.082 0.000 0.905 158 M CB 2.069 34.707 32.600 0.064 0.000 1.692 158 M HN 0.823 nan 8.290 nan 0.000 0.462 159 Q N 3.208 122.976 119.800 -0.053 0.000 2.423 159 Q HA 0.681 5.020 4.340 -0.002 0.000 0.278 159 Q C -1.979 173.923 176.000 -0.165 0.000 1.097 159 Q CA -0.782 54.839 55.803 -0.302 0.000 0.809 159 Q CB 3.005 31.496 28.738 -0.413 0.000 1.391 159 Q HN 0.757 nan 8.270 nan 0.000 0.428 160 Y N -1.896 118.451 120.300 0.079 0.000 2.655 160 Y HA 0.426 4.975 4.550 -0.002 0.000 0.336 160 Y C -0.205 175.743 175.900 0.080 0.000 1.154 160 Y CA -1.254 56.887 58.100 0.068 0.000 1.055 160 Y CB 0.718 39.215 38.460 0.061 0.000 1.295 160 Y HN 0.599 nan 8.280 nan 0.000 0.465 161 D N 0.417 120.988 120.400 0.285 0.000 2.368 161 D HA 0.133 4.772 4.640 -0.002 0.000 0.218 161 D C -0.087 176.305 176.300 0.153 0.000 1.112 161 D CA -0.050 54.060 54.000 0.182 0.000 0.834 161 D CB -0.254 40.617 40.800 0.118 0.000 0.953 161 D HN 0.518 nan 8.370 nan 0.000 0.505 162 L N -1.813 119.521 121.223 0.185 0.000 2.439 162 L HA 0.631 4.970 4.340 -0.002 0.000 0.259 162 L C 0.185 177.107 176.870 0.086 0.000 1.129 162 L CA -0.815 54.078 54.840 0.089 0.000 0.803 162 L CB 0.851 42.912 42.059 0.003 0.000 1.161 162 L HN -0.296 nan 8.230 nan 0.000 0.462 163 S N -0.302 115.414 115.700 0.028 0.000 2.586 163 S HA 0.787 5.256 4.470 -0.002 0.000 0.274 163 S C 0.030 174.611 174.600 -0.032 0.000 1.281 163 S CA -0.145 58.057 58.200 0.003 0.000 1.035 163 S CB 1.077 64.264 63.200 -0.021 0.000 0.962 163 S HN 1.035 nan 8.310 nan 0.000 0.512 164 T N -1.171 113.361 114.554 -0.035 0.000 2.792 164 T HA 0.802 5.150 4.350 -0.002 0.000 0.303 164 T C -0.691 173.994 174.700 -0.026 0.000 1.310 164 T CA -0.887 61.172 62.100 -0.068 0.000 1.007 164 T CB 1.520 70.295 68.868 -0.155 0.000 1.335 164 T HN 0.664 nan 8.240 nan 0.000 0.504 165 T N -2.122 112.422 114.554 -0.017 0.000 2.812 165 T HA 0.753 5.102 4.350 -0.002 0.000 0.294 165 T C 0.607 175.331 174.700 0.040 0.000 1.159 165 T CA -0.462 61.636 62.100 -0.003 0.000 1.008 165 T CB 1.062 69.899 68.868 -0.051 0.000 1.289 165 T HN 1.324 nan 8.240 nan 0.000 0.514 166 G N -1.117 107.703 108.800 0.033 0.000 2.225 166 G HA2 0.401 4.360 3.960 -0.002 0.000 0.245 166 G HA3 0.401 4.360 3.960 -0.002 0.000 0.245 166 G C 1.131 176.047 174.900 0.026 0.000 1.249 166 G CA 0.249 45.373 45.100 0.041 0.000 0.919 166 G HN 2.010 nan 8.290 nan 0.000 0.486 167 G N 2.197 111.023 108.800 0.042 0.000 2.428 167 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.199 167 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.199 167 G C 1.170 176.165 174.900 0.160 0.000 1.005 167 G CA 0.401 45.539 45.100 0.063 0.000 0.671 167 G HN 0.608 nan 8.290 nan 0.000 0.485 168 N N 1.309 120.110 118.700 0.168 0.000 2.515 168 N HA 0.078 4.816 4.740 -0.002 0.000 0.185 168 N C 0.762 176.475 175.510 0.339 0.000 1.109 168 N CA 0.796 53.964 53.050 0.197 0.000 0.903 168 N CB -0.021 38.498 38.487 0.053 0.000 0.969 168 N HN 0.409 nan 8.380 nan 0.000 0.450 169 S N -0.244 115.667 115.700 0.351 0.000 2.626 169 S HA 0.164 4.632 4.470 -0.002 0.000 0.303 169 S C 1.398 176.163 174.600 0.276 0.000 1.256 169 S CA 0.755 59.179 58.200 0.372 0.000 1.069 169 S CB 0.275 63.708 63.200 0.387 0.000 0.807 169 S HN 0.586 nan 8.310 nan 0.000 0.500 170 G N 3.048 112.009 108.800 0.268 0.000 2.176 170 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.253 170 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.253 170 G C 0.191 175.214 174.900 0.205 0.000 0.979 170 G CA 0.083 45.303 45.100 0.200 0.000 0.641 170 G HN 0.744 nan 8.290 nan 0.000 0.530 171 S N 3.021 118.868 115.700 0.246 0.000 2.549 171 S HA 0.440 4.909 4.470 -0.002 0.000 0.286 171 S C -1.446 173.214 174.600 0.100 0.000 1.314 171 S CA -0.159 58.146 58.200 0.175 0.000 1.062 171 S CB 1.396 64.670 63.200 0.124 0.000 0.865 171 S HN 0.473 nan 8.310 nan 0.000 0.498 172 P HA 0.213 nan 4.420 nan 0.000 0.274 172 P C -1.046 176.070 177.300 -0.306 0.000 1.231 172 P CA -0.411 62.553 63.100 -0.226 0.000 0.790 172 P CB 0.579 31.999 31.700 -0.467 0.000 0.951 173 V N 3.491 123.227 119.914 -0.298 0.000 2.370 173 V HA 0.340 4.459 4.120 -0.002 0.000 0.283 173 V C 0.060 175.981 176.094 -0.289 0.000 1.023 173 V CA -0.278 61.908 62.300 -0.191 0.000 0.857 173 V CB 0.150 31.966 31.823 -0.011 0.000 0.985 173 V HN 0.373 nan 8.190 nan 0.000 0.443 174 F N 3.737 123.686 119.950 -0.003 0.000 2.450 174 F HA 0.478 5.004 4.527 -0.002 0.000 0.332 174 F C 0.930 176.702 175.800 -0.046 0.000 1.093 174 F CA -0.525 57.454 58.000 -0.034 0.000 1.003 174 F CB 1.468 40.422 39.000 -0.077 0.000 1.151 174 F HN 0.620 nan 8.300 nan 0.000 0.474 175 N N 0.128 118.924 118.700 0.160 0.000 2.476 175 N HA 0.378 5.116 4.740 -0.002 0.000 0.287 175 N C 0.776 176.296 175.510 0.016 0.000 1.262 175 N CA -0.069 53.027 53.050 0.077 0.000 0.980 175 N CB 0.482 39.011 38.487 0.070 0.000 1.163 175 N HN 0.621 nan 8.380 nan 0.000 0.592 176 E N 0.016 120.213 120.200 -0.006 0.000 2.204 176 E HA -0.161 4.188 4.350 -0.002 0.000 0.195 176 E C 1.439 177.989 176.600 -0.084 0.000 0.990 176 E CA 1.251 57.623 56.400 -0.046 0.000 0.821 176 E CB -0.744 28.941 29.700 -0.024 0.000 0.750 176 E HN 0.651 nan 8.360 nan 0.000 0.477 177 K N -0.099 120.266 120.400 -0.059 0.000 2.487 177 K HA 0.041 4.360 4.320 -0.002 0.000 0.192 177 K C -0.019 176.504 176.600 -0.127 0.000 1.027 177 K CA 0.323 56.566 56.287 -0.073 0.000 1.054 177 K CB 0.334 32.816 32.500 -0.029 0.000 0.824 177 K HN 0.230 nan 8.250 nan 0.000 0.510 178 N N 1.967 120.558 118.700 -0.183 0.000 2.780 178 N HA -0.151 4.588 4.740 -0.002 0.000 0.248 178 N C -1.166 174.344 175.510 -0.001 0.000 1.102 178 N CA 1.023 53.873 53.050 -0.333 0.000 0.697 178 N CB -1.302 36.788 38.487 -0.661 0.000 1.028 178 N HN 0.479 nan 8.380 nan 0.000 0.554 179 E N -0.328 119.941 120.200 0.114 0.000 2.212 179 E HA 0.515 4.864 4.350 -0.002 0.000 0.270 179 E C 0.014 176.701 176.600 0.145 0.000 0.956 179 E CA -0.918 55.554 56.400 0.120 0.000 0.825 179 E CB 1.926 31.650 29.700 0.040 0.000 1.167 179 E HN -0.093 nan 8.360 nan 0.000 0.400 180 V N 3.714 123.635 119.914 0.012 0.000 2.455 180 V HA 0.049 4.167 4.120 -0.002 0.000 0.273 180 V C 1.021 177.066 176.094 -0.081 0.000 1.045 180 V CA 0.276 62.482 62.300 -0.157 0.000 0.976 180 V CB 0.257 31.941 31.823 -0.231 0.000 0.993 180 V HN 0.655 nan 8.190 nan 0.000 0.475 181 I N 1.828 122.380 120.570 -0.031 0.000 4.070 181 I HA 0.693 4.862 4.170 -0.002 0.000 0.328 181 I C 0.745 176.931 176.117 0.115 0.000 1.298 181 I CA 0.287 61.627 61.300 0.067 0.000 1.173 181 I CB 0.617 38.728 38.000 0.184 0.000 1.051 181 I HN 0.630 nan 8.210 nan 0.000 0.409 182 G N 1.451 110.298 108.800 0.078 0.000 2.495 182 G HA2 0.520 4.479 3.960 -0.002 0.000 0.294 182 G HA3 0.520 4.479 3.960 -0.002 0.000 0.294 182 G C -1.816 173.143 174.900 0.099 0.000 1.397 182 G CA -0.504 44.685 45.100 0.148 0.000 0.790 182 G HN -0.013 nan 8.290 nan 0.000 0.486 183 I N 1.315 121.981 120.570 0.161 0.000 2.439 183 I HA 0.249 4.418 4.170 -0.002 0.000 0.285 183 I C -0.066 176.212 176.117 0.268 0.000 1.021 183 I CA -0.702 60.698 61.300 0.166 0.000 1.091 183 I CB 1.256 39.332 38.000 0.126 0.000 1.242 183 I HN 0.755 nan 8.210 nan 0.000 0.439 184 H N 7.160 126.341 119.070 0.185 0.000 2.928 184 H HA 0.004 4.559 4.556 -0.002 0.000 0.338 184 H C 0.507 175.981 175.328 0.244 0.000 1.047 184 H CA 0.623 56.786 56.048 0.191 0.000 1.435 184 H CB 0.715 30.578 29.762 0.169 0.000 1.428 184 H HN 0.638 nan 8.280 nan 0.000 0.590 185 W N 2.849 123.904 121.300 -0.409 0.000 3.097 185 W HA 0.465 5.124 4.660 -0.001 0.000 0.245 185 W C -0.160 176.206 176.519 -0.256 0.000 1.120 185 W CA 0.258 57.507 57.345 -0.159 0.000 1.468 185 W CB 0.241 29.711 29.460 0.017 0.000 0.851 185 W HN 0.840 nan 8.180 nan 0.000 0.692 186 G N 0.792 108.958 108.800 -1.056 0.000 2.441 186 G HA2 0.378 4.337 3.960 -0.002 0.000 0.222 186 G HA3 0.378 4.337 3.960 -0.002 0.000 0.222 186 G C -0.911 173.411 174.900 -0.963 0.000 1.254 186 G CA 0.031 44.788 45.100 -0.572 0.000 0.959 186 G HN 0.587 nan 8.290 nan 0.000 0.474 187 G N -2.241 106.236 108.800 -0.538 0.000 2.554 187 G HA2 0.654 4.613 3.960 -0.002 0.000 0.306 187 G HA3 0.654 4.613 3.960 -0.002 0.000 0.306 187 G C -2.011 172.635 174.900 -0.423 0.000 1.320 187 G CA 0.351 45.082 45.100 -0.615 0.000 0.800 187 G HN 1.482 nan 8.290 nan 0.000 0.481 188 V N 1.526 121.038 119.914 -0.670 0.000 2.444 188 V HA 0.447 4.566 4.120 -0.002 0.000 0.294 188 V C -2.267 173.641 176.094 -0.310 0.000 1.022 188 V CA -1.439 60.591 62.300 -0.450 0.000 0.850 188 V CB 2.043 33.531 31.823 -0.559 0.000 0.992 188 V HN 0.559 nan 8.190 nan 0.000 0.426 189 P HA -0.006 nan 4.420 nan 0.000 0.257 189 P C 0.528 177.776 177.300 -0.086 0.000 1.162 189 P CA 0.777 63.814 63.100 -0.104 0.000 0.762 189 P CB 0.060 31.720 31.700 -0.066 0.000 0.753 190 N N 1.195 119.856 118.700 -0.065 0.000 2.778 190 N HA -0.208 4.531 4.740 -0.002 0.000 0.249 190 N C 0.494 175.994 175.510 -0.017 0.000 1.069 190 N CA 1.438 54.468 53.050 -0.033 0.000 0.831 190 N CB -0.875 37.600 38.487 -0.020 0.000 1.142 190 N HN 0.622 nan 8.380 nan 0.000 0.573 191 E N -1.061 119.111 120.200 -0.048 0.000 2.756 191 E HA 0.281 4.630 4.350 -0.002 0.000 0.192 191 E C 0.275 176.961 176.600 0.144 0.000 1.022 191 E CA 0.601 57.027 56.400 0.043 0.000 1.224 191 E CB 0.567 30.298 29.700 0.052 0.000 1.252 191 E HN 0.283 nan 8.360 nan 0.000 0.494 192 F N -1.114 118.799 119.950 -0.062 0.000 2.926 192 F HA 0.549 5.074 4.527 -0.002 0.000 0.321 192 F C -1.838 173.872 175.800 -0.150 0.000 1.168 192 F CA -1.353 56.590 58.000 -0.096 0.000 0.890 192 F CB 0.980 39.898 39.000 -0.137 0.000 1.357 192 F HN -0.309 nan 8.300 nan 0.000 0.468 193 N N -0.345 118.373 118.700 0.029 0.000 2.240 193 N HA 0.740 5.478 4.740 -0.002 0.000 0.302 193 N C -0.946 174.308 175.510 -0.427 0.000 1.106 193 N CA -0.355 52.571 53.050 -0.206 0.000 0.778 193 N CB 2.290 40.823 38.487 0.076 0.000 1.431 193 N HN 1.141 nan 8.380 nan 0.000 0.479 194 G N -0.792 107.513 108.800 -0.826 0.000 2.725 194 G HA2 0.834 4.792 3.960 -0.002 0.000 0.288 194 G HA3 0.834 4.792 3.960 -0.002 0.000 0.288 194 G C -1.660 172.709 174.900 -0.886 0.000 1.399 194 G CA -0.515 44.086 45.100 -0.832 0.000 0.859 194 G HN 0.653 nan 8.290 nan 0.000 0.479 195 A N -0.967 121.737 122.820 -0.193 0.000 2.593 195 A HA 0.757 5.076 4.320 -0.002 0.000 0.290 195 A C -1.108 176.732 177.584 0.428 0.000 1.126 195 A CA -0.509 51.648 52.037 0.201 0.000 0.695 195 A CB 1.384 20.599 19.000 0.358 0.000 1.290 195 A HN 1.281 nan 8.150 nan 0.000 0.414 196 V N 1.217 121.378 119.914 0.411 0.000 2.455 196 V HA 0.247 4.365 4.120 -0.002 0.000 0.273 196 V C -0.184 176.091 176.094 0.302 0.000 1.045 196 V CA 0.203 62.686 62.300 0.305 0.000 0.976 196 V CB 0.367 32.297 31.823 0.180 0.000 0.993 196 V HN 0.670 nan 8.190 nan 0.000 0.475 197 F N 5.763 125.786 119.950 0.121 0.000 2.420 197 F HA 0.477 5.002 4.527 -0.002 0.000 0.352 197 F C 0.641 176.476 175.800 0.059 0.000 1.108 197 F CA -0.717 57.341 58.000 0.096 0.000 1.162 197 F CB 0.773 39.828 39.000 0.092 0.000 1.118 197 F HN 0.384 nan 8.300 nan 0.000 0.510 198 I N 7.550 127.898 120.570 -0.371 0.000 2.270 198 I HA 0.037 4.206 4.170 -0.002 0.000 0.300 198 I C 0.226 176.022 176.117 -0.534 0.000 1.186 198 I CA -0.038 61.066 61.300 -0.328 0.000 1.431 198 I CB -0.920 37.003 38.000 -0.128 0.000 1.485 198 I HN 0.660 nan 8.210 nan 0.000 0.650 199 N N 3.147 121.586 118.700 -0.436 0.000 2.443 199 N HA 0.099 4.838 4.740 -0.002 0.000 0.294 199 N C 1.062 176.484 175.510 -0.146 0.000 1.289 199 N CA -0.819 52.045 53.050 -0.310 0.000 0.966 199 N CB 0.621 39.053 38.487 -0.092 0.000 1.122 199 N HN 0.396 nan 8.380 nan 0.000 0.569 200 E N 0.019 120.169 120.200 -0.083 0.000 2.085 200 E HA -0.278 4.071 4.350 -0.002 0.000 0.194 200 E C 1.158 177.739 176.600 -0.032 0.000 0.994 200 E CA 1.489 57.849 56.400 -0.066 0.000 0.801 200 E CB -0.102 29.576 29.700 -0.036 0.000 0.743 200 E HN 0.501 nan 8.360 nan 0.000 0.453 201 N N 0.279 118.985 118.700 0.011 0.000 2.058 201 N HA -0.150 4.589 4.740 -0.002 0.000 0.191 201 N C 2.037 177.604 175.510 0.094 0.000 1.037 201 N CA 1.569 54.663 53.050 0.072 0.000 0.848 201 N CB -0.484 38.073 38.487 0.117 0.000 1.021 201 N HN 0.091 nan 8.380 nan 0.000 0.422 202 V N 1.626 121.541 119.914 0.002 0.000 2.407 202 V HA -0.180 3.939 4.120 -0.002 0.000 0.248 202 V C 2.554 178.679 176.094 0.052 0.000 1.055 202 V CA 1.461 63.706 62.300 -0.092 0.000 1.049 202 V CB -0.532 31.151 31.823 -0.234 0.000 0.662 202 V HN 0.295 nan 8.190 nan 0.000 0.455 203 R N 0.517 121.011 120.500 -0.011 0.000 2.081 203 R HA -0.177 4.162 4.340 -0.002 0.000 0.235 203 R C 2.242 178.484 176.300 -0.096 0.000 1.131 203 R CA 1.925 57.971 56.100 -0.090 0.000 0.960 203 R CB -0.278 29.826 30.300 -0.326 0.000 0.856 203 R HN 0.515 nan 8.270 nan 0.000 0.436 204 N N 0.204 118.879 118.700 -0.042 0.000 2.166 204 N HA -0.198 4.541 4.740 -0.002 0.000 0.186 204 N C 1.488 177.038 175.510 0.067 0.000 1.019 204 N CA 1.339 54.382 53.050 -0.013 0.000 0.856 204 N CB -0.431 38.067 38.487 0.018 0.000 0.993 204 N HN 0.243 nan 8.380 nan 0.000 0.426 205 F N 1.741 121.702 119.950 0.019 0.000 2.102 205 F HA -0.071 4.454 4.527 -0.003 0.000 0.298 205 F C 2.054 177.884 175.800 0.049 0.000 1.105 205 F CA 1.113 59.154 58.000 0.069 0.000 1.239 205 F CB -0.292 38.803 39.000 0.159 0.000 0.991 205 F HN -0.080 nan 8.300 nan 0.000 0.474 206 L N 0.354 121.603 121.223 0.044 0.000 2.017 206 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 206 L C 2.464 179.299 176.870 -0.057 0.000 1.073 206 L CA 1.671 56.492 54.840 -0.032 0.000 0.745 206 L CB -0.800 41.384 42.059 0.208 0.000 0.894 206 L HN 0.098 nan 8.230 nan 0.000 0.432 207 K N -0.372 120.019 120.400 -0.015 0.000 2.147 207 K HA -0.209 4.110 4.320 -0.002 0.000 0.205 207 K C 2.154 178.712 176.600 -0.071 0.000 1.049 207 K CA 1.132 57.403 56.287 -0.026 0.000 0.936 207 K CB -0.040 32.414 32.500 -0.076 0.000 0.722 207 K HN 0.162 nan 8.250 nan 0.000 0.446 208 Q N 0.255 119.986 119.800 -0.115 0.000 2.311 208 Q HA 0.029 4.368 4.340 -0.002 0.000 0.203 208 Q C 1.129 177.032 176.000 -0.160 0.000 0.954 208 Q CA 1.009 56.741 55.803 -0.119 0.000 0.885 208 Q CB 0.267 28.943 28.738 -0.103 0.000 0.963 208 Q HN 0.256 nan 8.270 nan 0.000 0.471 209 N N -1.054 117.498 118.700 -0.248 0.000 2.250 209 N HA 0.184 4.923 4.740 -0.002 0.000 0.190 209 N C -0.505 174.920 175.510 -0.141 0.000 1.116 209 N CA 0.267 53.173 53.050 -0.239 0.000 0.881 209 N CB 1.458 39.686 38.487 -0.432 0.000 1.006 209 N HN 0.171 nan 8.380 nan 0.000 0.491 210 I N 2.133 122.643 120.570 -0.100 0.000 2.476 210 I HA 0.065 4.234 4.170 -0.002 0.000 0.281 210 I C 1.337 177.441 176.117 -0.021 0.000 1.040 210 I CA -0.446 60.826 61.300 -0.045 0.000 1.094 210 I CB 1.945 39.932 38.000 -0.021 0.000 1.219 210 I HN -0.055 nan 8.210 nan 0.000 0.450 211 E N 5.060 125.246 120.200 -0.023 0.000 2.110 211 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 211 E C 0.485 177.084 176.600 -0.002 0.000 0.988 211 E CA 1.634 58.025 56.400 -0.015 0.000 0.804 211 E CB 0.012 29.700 29.700 -0.020 0.000 0.745 211 E HN 0.748 nan 8.360 nan 0.000 0.458 212 D N 0.855 121.252 120.400 -0.005 0.000 2.388 212 D HA 0.103 4.742 4.640 -0.002 0.000 0.221 212 D C 0.814 177.119 176.300 0.009 0.000 1.133 212 D CA -0.603 53.396 54.000 -0.001 0.000 0.831 212 D CB -0.612 40.177 40.800 -0.019 0.000 0.962 212 D HN 0.234 nan 8.370 nan 0.000 0.502 213 I N 0.817 121.404 120.570 0.027 0.000 2.692 213 I HA 0.029 4.197 4.170 -0.002 0.000 0.284 213 I C -0.321 175.827 176.117 0.052 0.000 1.159 213 I CA -0.147 61.168 61.300 0.025 0.000 1.423 213 I CB 0.515 38.554 38.000 0.064 0.000 1.380 213 I HN -0.169 nan 8.210 nan 0.000 0.580 214 N N 6.548 125.227 118.700 -0.035 0.000 2.476 214 N HA 0.346 5.085 4.740 -0.002 0.000 0.257 214 N C -1.643 173.801 175.510 -0.111 0.000 0.970 214 N CA -0.286 52.756 53.050 -0.013 0.000 0.938 214 N CB 0.505 38.977 38.487 -0.026 0.000 1.144 214 N HN 0.301 nan 8.380 nan 0.000 0.500 215 F N 2.136 122.081 119.950 -0.009 0.000 2.420 215 F HA 0.620 5.145 4.527 -0.002 0.000 0.342 215 F C 1.173 176.969 175.800 -0.006 0.000 1.113 215 F CA -0.584 57.410 58.000 -0.011 0.000 1.059 215 F CB 1.366 40.356 39.000 -0.018 0.000 1.128 215 F HN 0.504 nan 8.300 nan 0.000 0.475 216 A N 0.000 122.892 122.820 0.120 0.000 2.254 216 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 216 A CA 0.000 52.084 52.037 0.078 0.000 0.836 216 A CB 0.000 19.027 19.000 0.046 0.000 0.831 216 A HN 0.000 nan 8.150 nan 0.000 0.486