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 1op9_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.581 176.600 -0.032 0.000 0.988 1 K CA 0.000 56.237 56.287 -0.084 0.000 0.838 1 K CB 0.000 32.365 32.500 -0.225 0.000 1.064 2 V N 2.752 122.643 119.914 -0.038 0.000 2.328 2 V HA 0.406 4.525 4.120 -0.002 0.000 0.278 2 V C -0.660 175.463 176.094 0.048 0.000 1.021 2 V CA -0.533 61.804 62.300 0.063 0.000 0.838 2 V CB 0.121 31.978 31.823 0.056 0.000 0.999 2 V HN 0.568 nan 8.190 nan 0.000 0.447 3 F N 2.687 122.646 119.950 0.016 0.000 2.410 3 F HA 0.292 4.819 4.527 -0.001 0.000 0.334 3 F C 0.944 176.709 175.800 -0.057 0.000 1.134 3 F CA -0.024 57.946 58.000 -0.049 0.000 1.227 3 F CB 0.574 39.497 39.000 -0.127 0.000 1.194 3 F HN 0.442 nan 8.300 nan 0.000 0.571 4 E N 2.945 123.203 120.200 0.097 0.000 2.349 4 E HA 0.090 4.439 4.350 -0.002 0.000 0.265 4 E C 1.203 177.742 176.600 -0.102 0.000 1.064 4 E CA -0.364 56.051 56.400 0.025 0.000 0.886 4 E CB 0.929 30.636 29.700 0.011 0.000 1.036 4 E HN 0.734 nan 8.360 nan 0.000 0.413 5 R N 2.802 123.204 120.500 -0.164 0.000 2.115 5 R HA -0.220 4.119 4.340 -0.002 0.000 0.239 5 R C 2.027 178.207 176.300 -0.200 0.000 1.133 5 R CA 2.661 58.572 56.100 -0.314 0.000 0.935 5 R CB -0.640 29.621 30.300 -0.065 0.000 0.853 5 R HN 0.675 nan 8.270 nan 0.000 0.433 6 c N 0.522 119.074 118.600 -0.080 0.000 2.435 6 c HA -0.013 4.556 4.570 -0.002 0.000 0.279 6 c C 2.561 176.632 174.090 -0.032 0.000 1.321 6 c CA 0.646 56.949 56.329 -0.044 0.000 1.752 6 c CB -0.793 41.707 42.510 -0.016 0.000 1.959 6 c HN 0.657 nan 8.230 nan 0.000 0.500 7 E N 0.663 120.858 120.200 -0.007 0.000 2.058 7 E HA -0.255 4.094 4.350 -0.002 0.000 0.194 7 E C 2.052 178.697 176.600 0.075 0.000 0.997 7 E CA 1.274 57.710 56.400 0.059 0.000 0.801 7 E CB -0.198 29.564 29.700 0.102 0.000 0.746 7 E HN 0.517 nan 8.360 nan 0.000 0.450 8 L N 0.892 122.100 121.223 -0.025 0.000 2.056 8 L HA -0.067 4.272 4.340 -0.002 0.000 0.207 8 L C 2.330 179.066 176.870 -0.223 0.000 1.078 8 L CA 2.163 56.821 54.840 -0.305 0.000 0.749 8 L CB -0.770 40.928 42.059 -0.601 0.000 0.901 8 L HN 0.170 nan 8.230 nan 0.000 0.433 9 A N -0.298 122.433 122.820 -0.147 0.000 1.883 9 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 9 A C 2.430 179.988 177.584 -0.042 0.000 1.186 9 A CA 1.996 53.994 52.037 -0.065 0.000 0.624 9 A CB -0.606 18.383 19.000 -0.018 0.000 0.822 9 A HN 0.512 nan 8.150 nan 0.000 0.444 10 R N -1.111 119.371 120.500 -0.030 0.000 2.096 10 R HA -0.082 4.257 4.340 -0.002 0.000 0.235 10 R C 2.224 178.512 176.300 -0.020 0.000 1.127 10 R CA 1.733 57.825 56.100 -0.012 0.000 0.968 10 R CB -0.625 29.676 30.300 0.002 0.000 0.861 10 R HN 0.565 nan 8.270 nan 0.000 0.440 11 T N 1.539 116.073 114.554 -0.032 0.000 2.770 11 T HA -0.033 4.316 4.350 -0.002 0.000 0.263 11 T C 1.885 176.534 174.700 -0.085 0.000 1.039 11 T CA 0.873 62.951 62.100 -0.037 0.000 1.142 11 T CB -0.091 68.766 68.868 -0.018 0.000 0.868 11 T HN 0.125 nan 8.240 nan 0.000 0.435 12 L N 0.747 121.895 121.223 -0.126 0.000 2.131 12 L HA -0.081 4.258 4.340 -0.002 0.000 0.210 12 L C 2.687 179.495 176.870 -0.104 0.000 1.092 12 L CA 1.292 56.050 54.840 -0.137 0.000 0.759 12 L CB -0.487 41.497 42.059 -0.125 0.000 0.903 12 L HN 0.231 nan 8.230 nan 0.000 0.435 13 K N 0.512 120.880 120.400 -0.054 0.000 2.057 13 K HA -0.200 4.119 4.320 -0.002 0.000 0.206 13 K C 2.365 178.948 176.600 -0.028 0.000 1.050 13 K CA 1.055 57.327 56.287 -0.024 0.000 0.935 13 K CB -0.011 32.490 32.500 0.001 0.000 0.715 13 K HN 0.110 nan 8.250 nan 0.000 0.439 14 R N 0.733 121.214 120.500 -0.031 0.000 2.115 14 R HA -0.060 4.279 4.340 -0.002 0.000 0.230 14 R C 1.431 177.707 176.300 -0.041 0.000 1.111 14 R CA 0.980 57.065 56.100 -0.025 0.000 0.976 14 R CB -0.072 30.219 30.300 -0.016 0.000 0.870 14 R HN 0.230 nan 8.270 nan 0.000 0.445 15 L N 0.368 121.549 121.223 -0.070 0.000 2.645 15 L HA 0.227 4.566 4.340 -0.002 0.000 0.234 15 L C 0.840 177.632 176.870 -0.129 0.000 1.165 15 L CA 0.399 55.180 54.840 -0.100 0.000 0.944 15 L CB 0.414 42.398 42.059 -0.125 0.000 1.149 15 L HN 0.478 nan 8.230 nan 0.000 0.446 16 G N -0.329 108.420 108.800 -0.086 0.000 2.176 16 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.252 16 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.252 16 G C 0.873 175.731 174.900 -0.069 0.000 1.024 16 G CA 0.303 45.373 45.100 -0.049 0.000 0.755 16 G HN 0.241 nan 8.290 nan 0.000 0.507 17 M N -0.171 119.329 119.600 -0.166 0.000 2.447 17 M HA 0.078 4.557 4.480 -0.002 0.000 0.264 17 M C 0.990 177.338 176.300 0.079 0.000 1.095 17 M CA 0.482 55.619 55.300 -0.271 0.000 1.125 17 M CB -0.284 31.936 32.600 -0.633 0.000 1.389 17 M HN 0.280 nan 8.290 nan 0.000 0.459 18 D N 1.053 121.518 120.400 0.108 0.000 2.349 18 D HA 0.250 4.889 4.640 -0.002 0.000 0.266 18 D C 1.091 177.507 176.300 0.192 0.000 1.293 18 D CA 1.324 55.433 54.000 0.182 0.000 0.926 18 D CB 0.108 40.975 40.800 0.112 0.000 1.090 18 D HN 0.546 nan 8.370 nan 0.000 0.502 19 G N 3.635 112.578 108.800 0.239 0.000 2.159 19 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.256 19 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.256 19 G C 0.250 175.259 174.900 0.181 0.000 0.977 19 G CA 0.142 45.340 45.100 0.163 0.000 0.652 19 G HN 0.603 nan 8.290 nan 0.000 0.531 20 Y N 1.135 121.558 120.300 0.206 0.000 2.713 20 Y HA 0.337 4.886 4.550 -0.002 0.000 0.341 20 Y C 1.384 177.393 175.900 0.181 0.000 1.167 20 Y CA 0.693 58.899 58.100 0.175 0.000 1.503 20 Y CB 0.314 38.867 38.460 0.155 0.000 1.199 20 Y HN 0.427 nan 8.280 nan 0.000 0.525 21 R N 4.175 124.449 120.500 -0.376 0.000 3.770 21 R HA -0.198 4.141 4.340 -0.002 0.000 0.305 21 R C 0.796 177.043 176.300 -0.089 0.000 1.184 21 R CA 1.069 57.024 56.100 -0.242 0.000 0.823 21 R CB -1.751 28.469 30.300 -0.133 0.000 1.285 21 R HN 1.500 nan 8.270 nan 0.000 0.499 22 G N -1.448 107.322 108.800 -0.050 0.000 2.179 22 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.260 22 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.260 22 G C 0.285 175.167 174.900 -0.030 0.000 0.977 22 G CA 0.220 45.301 45.100 -0.031 0.000 0.641 22 G HN 0.425 nan 8.290 nan 0.000 0.533 23 I N 2.679 123.238 120.570 -0.018 0.000 2.312 23 I HA 0.378 4.547 4.170 -0.002 0.000 0.291 23 I C 1.235 177.356 176.117 0.006 0.000 1.031 23 I CA -0.163 61.046 61.300 -0.151 0.000 1.293 23 I CB 1.367 39.065 38.000 -0.505 0.000 1.403 23 I HN 0.330 nan 8.210 nan 0.000 0.484 24 S N 5.663 121.357 115.700 -0.010 0.000 2.584 24 S HA 0.075 4.544 4.470 -0.002 0.000 0.270 24 S C 0.976 175.695 174.600 0.198 0.000 1.346 24 S CA -0.698 57.562 58.200 0.100 0.000 1.018 24 S CB 1.202 64.451 63.200 0.082 0.000 0.899 24 S HN 0.625 nan 8.310 nan 0.000 0.542 25 L N 2.261 123.639 121.223 0.259 0.000 2.079 25 L HA -0.006 4.333 4.340 -0.002 0.000 0.210 25 L C 2.559 179.576 176.870 0.244 0.000 1.081 25 L CA 2.410 57.429 54.840 0.299 0.000 0.752 25 L CB -1.534 40.634 42.059 0.181 0.000 0.896 25 L HN 0.950 nan 8.230 nan 0.000 0.433 26 A N -0.692 122.238 122.820 0.183 0.000 1.933 26 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 26 A C 2.155 179.815 177.584 0.127 0.000 1.175 26 A CA 1.795 53.944 52.037 0.187 0.000 0.628 26 A CB -0.728 18.389 19.000 0.194 0.000 0.814 26 A HN 0.617 nan 8.150 nan 0.000 0.444 27 N N -1.084 117.673 118.700 0.094 0.000 2.142 27 N HA -0.158 4.581 4.740 -0.002 0.000 0.186 27 N C 1.607 177.127 175.510 0.017 0.000 1.023 27 N CA 1.309 54.408 53.050 0.083 0.000 0.852 27 N CB -0.386 38.116 38.487 0.025 0.000 0.998 27 N HN 0.762 nan 8.380 nan 0.000 0.424 28 W N 1.127 122.443 121.300 0.026 0.000 2.363 28 W HA -0.005 4.654 4.660 -0.002 0.000 0.296 28 W C 2.404 178.955 176.519 0.053 0.000 1.212 28 W CA 0.221 57.552 57.345 -0.023 0.000 1.260 28 W CB -0.130 29.306 29.460 -0.040 0.000 1.131 28 W HN 0.014 nan 8.180 nan 0.000 0.530 29 M N -0.896 118.861 119.600 0.262 0.000 2.099 29 M HA -0.196 4.283 4.480 -0.002 0.000 0.262 29 M C 2.225 178.534 176.300 0.015 0.000 1.067 29 M CA 1.250 56.661 55.300 0.186 0.000 1.124 29 M CB -1.911 30.811 32.600 0.204 0.000 1.353 29 M HN 0.187 nan 8.290 nan 0.000 0.410 30 c N 0.685 119.096 118.600 -0.315 0.000 2.413 30 c HA -0.171 4.398 4.570 -0.002 0.000 0.276 30 c C 2.831 176.920 174.090 -0.001 0.000 1.248 30 c CA 0.931 56.919 56.329 -0.568 0.000 1.742 30 c CB -1.279 40.906 42.510 -0.542 0.000 2.017 30 c HN 0.530 nan 8.230 nan 0.000 0.481 31 L N 2.072 123.379 121.223 0.140 0.000 1.989 31 L HA -0.001 4.338 4.340 -0.002 0.000 0.211 31 L C 2.659 179.588 176.870 0.098 0.000 1.071 31 L CA 2.762 57.694 54.840 0.153 0.000 0.749 31 L CB -1.033 41.009 42.059 -0.027 0.000 0.890 31 L HN 0.355 nan 8.230 nan 0.000 0.431 32 A N -0.530 122.382 122.820 0.152 0.000 1.902 32 A HA -0.270 4.049 4.320 -0.002 0.000 0.217 32 A C 2.327 179.838 177.584 -0.122 0.000 1.181 32 A CA 2.051 54.109 52.037 0.035 0.000 0.623 32 A CB -0.689 18.357 19.000 0.078 0.000 0.818 32 A HN 0.496 nan 8.150 nan 0.000 0.443 33 K N -0.700 119.568 120.400 -0.220 0.000 2.009 33 K HA -0.187 4.132 4.320 -0.002 0.000 0.210 33 K C 1.539 177.791 176.600 -0.581 0.000 1.049 33 K CA 2.101 57.953 56.287 -0.724 0.000 0.929 33 K CB -0.678 31.478 32.500 -0.573 0.000 0.714 33 K HN 0.632 nan 8.250 nan 0.000 0.440 34 W N 0.969 122.186 121.300 -0.138 0.000 2.658 34 W HA 0.096 4.755 4.660 -0.002 0.000 0.263 34 W C 2.066 178.558 176.519 -0.045 0.000 1.274 34 W CA 0.129 57.428 57.345 -0.077 0.000 1.343 34 W CB 0.226 29.656 29.460 -0.049 0.000 1.106 34 W HN 0.106 nan 8.180 nan 0.000 0.615 35 E N -0.096 120.176 120.200 0.121 0.000 2.033 35 E HA -0.120 4.229 4.350 -0.002 0.000 0.189 35 E C 2.097 178.722 176.600 0.041 0.000 0.979 35 E CA 1.954 58.415 56.400 0.101 0.000 0.802 35 E CB -0.582 29.159 29.700 0.069 0.000 0.763 35 E HN 0.307 nan 8.360 nan 0.000 0.449 36 S N -2.339 113.334 115.700 -0.044 0.000 2.628 36 S HA 0.325 4.794 4.470 -0.002 0.000 0.246 36 S C 1.275 175.807 174.600 -0.113 0.000 1.062 36 S CA 0.523 58.691 58.200 -0.052 0.000 1.028 36 S CB 1.230 64.403 63.200 -0.046 0.000 0.985 36 S HN 0.268 nan 8.310 nan 0.000 0.551 37 G N 1.233 109.879 108.800 -0.256 0.000 2.204 37 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.244 37 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.244 37 G C 0.118 174.855 174.900 -0.271 0.000 1.062 37 G CA -0.202 44.666 45.100 -0.386 0.000 0.798 37 G HN 0.798 nan 8.290 nan 0.000 0.496 38 Y N -2.780 117.469 120.300 -0.084 0.000 3.589 38 Y HA -0.190 4.359 4.550 -0.002 0.000 0.218 38 Y C 0.763 176.680 175.900 0.029 0.000 1.234 38 Y CA 0.507 58.572 58.100 -0.058 0.000 1.576 38 Y CB -2.167 36.297 38.460 0.008 0.000 1.487 38 Y HN 0.668 nan 8.280 nan 0.000 0.616 39 N N 0.572 119.327 118.700 0.092 0.000 2.446 39 N HA 0.265 5.004 4.740 -0.002 0.000 0.265 39 N C 0.981 176.533 175.510 0.069 0.000 0.975 39 N CA 0.315 53.418 53.050 0.087 0.000 0.928 39 N CB 1.202 39.711 38.487 0.038 0.000 1.160 39 N HN 0.241 nan 8.380 nan 0.000 0.495 40 T N 0.833 115.453 114.554 0.109 0.000 3.051 40 T HA 0.011 4.360 4.350 -0.002 0.000 0.269 40 T C 1.100 175.849 174.700 0.082 0.000 1.127 40 T CA 0.961 63.115 62.100 0.091 0.000 1.107 40 T CB 0.029 68.973 68.868 0.127 0.000 0.898 40 T HN 0.461 nan 8.240 nan 0.000 0.517 41 R N 0.790 121.332 120.500 0.070 0.000 2.393 41 R HA 0.523 4.862 4.340 -0.002 0.000 0.244 41 R C 0.817 177.160 176.300 0.072 0.000 0.920 41 R CA -0.018 56.127 56.100 0.075 0.000 1.076 41 R CB 0.261 30.593 30.300 0.053 0.000 1.119 41 R HN 0.430 nan 8.270 nan 0.000 0.524 42 A N 1.865 124.722 122.820 0.061 0.000 2.531 42 A HA 0.183 4.502 4.320 -0.002 0.000 0.236 42 A C 0.498 178.107 177.584 0.041 0.000 1.062 42 A CA 0.478 52.542 52.037 0.044 0.000 0.760 42 A CB 0.165 19.186 19.000 0.035 0.000 0.995 42 A HN 0.281 nan 8.150 nan 0.000 0.501 43 T N -0.326 114.230 114.554 0.004 0.000 2.909 43 T HA 0.627 4.976 4.350 -0.002 0.000 0.299 43 T C -0.930 173.741 174.700 -0.048 0.000 1.073 43 T CA -0.873 61.180 62.100 -0.077 0.000 0.999 43 T CB 1.591 70.390 68.868 -0.115 0.000 1.098 43 T HN 0.743 nan 8.240 nan 0.000 0.477 44 N N 0.662 119.316 118.700 -0.076 0.000 2.500 44 N HA 0.391 5.130 4.740 -0.002 0.000 0.291 44 N C -2.037 173.489 175.510 0.026 0.000 1.092 44 N CA -0.670 52.382 53.050 0.003 0.000 0.890 44 N CB 1.391 39.893 38.487 0.025 0.000 1.466 44 N HN 0.773 nan 8.380 nan 0.000 0.507 45 Y N 3.127 123.396 120.300 -0.052 0.000 2.313 45 Y HA 0.476 5.025 4.550 -0.001 0.000 0.332 45 Y C -0.615 175.282 175.900 -0.004 0.000 1.071 45 Y CA -0.503 57.575 58.100 -0.035 0.000 1.169 45 Y CB 0.803 39.249 38.460 -0.023 0.000 1.192 45 Y HN 0.480 nan 8.280 nan 0.000 0.487 46 N N 5.687 124.002 118.700 -0.641 0.000 2.558 46 N HA 0.261 5.000 4.740 -0.002 0.000 0.242 46 N C 0.338 175.410 175.510 -0.731 0.000 0.979 46 N CA 0.231 52.996 53.050 -0.474 0.000 0.931 46 N CB 1.801 40.144 38.487 -0.239 0.000 1.122 46 N HN 0.885 nan 8.380 nan 0.000 0.508 47 A N 2.301 124.824 122.820 -0.496 0.000 1.978 47 A HA -0.096 4.223 4.320 -0.002 0.000 0.220 47 A C 2.073 179.572 177.584 -0.143 0.000 1.170 47 A CA 1.988 53.874 52.037 -0.252 0.000 0.636 47 A CB -0.692 18.322 19.000 0.023 0.000 0.810 47 A HN 0.636 nan 8.150 nan 0.000 0.448 48 G N 0.653 109.380 108.800 -0.121 0.000 2.491 48 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.218 48 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.218 48 G C 0.986 175.848 174.900 -0.063 0.000 1.180 48 G CA 1.500 46.559 45.100 -0.067 0.000 0.774 48 G HN 0.721 nan 8.290 nan 0.000 0.562 49 D N -1.897 118.448 120.400 -0.092 0.000 2.469 49 D HA 0.102 4.741 4.640 -0.002 0.000 0.215 49 D C 1.019 177.284 176.300 -0.060 0.000 1.154 49 D CA -0.560 53.406 54.000 -0.056 0.000 0.832 49 D CB -0.216 40.561 40.800 -0.038 0.000 1.008 49 D HN 0.325 nan 8.370 nan 0.000 0.506 50 R N -0.095 120.321 120.500 -0.140 0.000 3.651 50 R HA -0.145 4.194 4.340 -0.002 0.000 0.292 50 R C -0.236 176.043 176.300 -0.034 0.000 1.161 50 R CA 0.928 56.965 56.100 -0.104 0.000 0.787 50 R CB -2.833 27.526 30.300 0.098 0.000 1.249 50 R HN 0.513 nan 8.270 nan 0.000 0.476 51 S N -1.049 114.578 115.700 -0.121 0.000 2.713 51 S HA 0.695 5.164 4.470 -0.002 0.000 0.283 51 S C 0.205 174.796 174.600 -0.014 0.000 1.161 51 S CA -0.549 57.654 58.200 0.005 0.000 0.999 51 S CB 2.594 65.808 63.200 0.025 0.000 1.039 51 S HN 0.116 nan 8.310 nan 0.000 0.548 52 T N 1.498 116.108 114.554 0.094 0.000 2.893 52 T HA 0.465 4.814 4.350 -0.002 0.000 0.293 52 T C -1.630 173.018 174.700 -0.086 0.000 1.027 52 T CA -0.740 61.340 62.100 -0.033 0.000 0.988 52 T CB 1.350 70.133 68.868 -0.142 0.000 1.043 52 T HN 0.641 nan 8.240 nan 0.000 0.461 53 D N 1.782 122.099 120.400 -0.138 0.000 2.198 53 D HA 0.384 5.024 4.640 -0.002 0.000 0.245 53 D C -0.891 175.337 176.300 -0.121 0.000 1.079 53 D CA -0.028 53.982 54.000 0.016 0.000 0.854 53 D CB 1.329 42.189 40.800 0.100 0.000 1.148 53 D HN 0.427 nan 8.370 nan 0.000 0.456 54 Y N 0.142 120.547 120.300 0.175 0.000 2.446 54 Y HA 0.482 5.031 4.550 -0.002 0.000 0.345 54 Y C 1.130 177.114 175.900 0.140 0.000 0.984 54 Y CA -0.282 57.904 58.100 0.144 0.000 1.058 54 Y CB 2.209 40.750 38.460 0.135 0.000 1.220 54 Y HN 0.662 nan 8.280 nan 0.000 0.455 55 G N 1.905 110.858 108.800 0.255 0.000 2.693 55 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.226 55 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.226 55 G C 0.668 175.608 174.900 0.066 0.000 1.354 55 G CA 0.024 45.218 45.100 0.156 0.000 0.873 55 G HN 0.887 nan 8.290 nan 0.000 0.562 56 I N -1.007 119.529 120.570 -0.057 0.000 2.335 56 I HA -0.005 4.164 4.170 -0.002 0.000 0.251 56 I C 1.910 177.805 176.117 -0.370 0.000 1.129 56 I CA 1.800 62.940 61.300 -0.267 0.000 1.402 56 I CB -0.135 37.592 38.000 -0.455 0.000 1.069 56 I HN 0.371 nan 8.210 nan 0.000 0.424 57 F N 0.590 120.563 119.950 0.037 0.000 2.678 57 F HA 0.242 4.768 4.527 -0.001 0.000 0.305 57 F C 0.633 176.533 175.800 0.167 0.000 1.090 57 F CA -0.502 57.489 58.000 -0.015 0.000 1.272 57 F CB -0.128 38.854 39.000 -0.030 0.000 1.060 57 F HN -0.023 nan 8.300 nan 0.000 0.576 58 Q N 1.382 121.373 119.800 0.319 0.000 2.447 58 Q HA -0.191 4.148 4.340 -0.002 0.000 0.348 58 Q C -0.389 175.880 176.000 0.448 0.000 1.421 58 Q CA 0.515 56.518 55.803 0.333 0.000 0.978 58 Q CB -1.523 27.384 28.738 0.281 0.000 1.191 58 Q HN 0.243 nan 8.270 nan 0.000 0.371 59 I N 0.951 121.781 120.570 0.433 0.000 2.496 59 I HA 0.109 4.278 4.170 -0.002 0.000 0.285 59 I C 1.297 177.669 176.117 0.426 0.000 1.080 59 I CA 0.000 61.537 61.300 0.395 0.000 1.404 59 I CB 0.563 38.769 38.000 0.343 0.000 1.403 59 I HN 0.226 nan 8.210 nan 0.000 0.539 60 N N 3.607 122.573 118.700 0.445 0.000 2.514 60 N HA 0.020 4.759 4.740 -0.002 0.000 0.277 60 N C 0.964 176.726 175.510 0.419 0.000 1.126 60 N CA -0.049 53.246 53.050 0.408 0.000 0.978 60 N CB 1.255 39.955 38.487 0.354 0.000 1.106 60 N HN 0.643 nan 8.380 nan 0.000 0.461 61 S N 3.106 119.016 115.700 0.349 0.000 2.561 61 S HA -0.044 4.425 4.470 -0.002 0.000 0.225 61 S C 1.665 176.351 174.600 0.144 0.000 0.977 61 S CA 0.163 58.528 58.200 0.275 0.000 0.926 61 S CB 0.132 63.542 63.200 0.350 0.000 0.769 61 S HN 0.675 nan 8.310 nan 0.000 0.533 62 R N -0.151 120.418 120.500 0.115 0.000 2.052 62 R HA 0.042 4.381 4.340 -0.002 0.000 0.226 62 R C 2.069 178.336 176.300 -0.054 0.000 1.145 62 R CA 1.180 57.299 56.100 0.032 0.000 0.952 62 R CB -0.428 29.892 30.300 0.033 0.000 0.847 62 R HN 0.487 nan 8.270 nan 0.000 0.431 63 Y N -1.125 118.996 120.300 -0.299 0.000 2.479 63 Y HA 0.034 4.582 4.550 -0.003 0.000 0.283 63 Y C 1.068 176.561 175.900 -0.678 0.000 1.109 63 Y CA 0.855 58.564 58.100 -0.650 0.000 1.239 63 Y CB 0.299 38.071 38.460 -1.147 0.000 1.108 63 Y HN 0.116 nan 8.280 nan 0.000 0.548 64 W N -1.045 120.360 121.300 0.176 0.000 2.728 64 W HA 0.186 4.846 4.660 -0.000 0.000 0.270 64 W C 0.732 177.289 176.519 0.064 0.000 1.150 64 W CA 0.456 57.881 57.345 0.134 0.000 1.518 64 W CB -0.469 29.084 29.460 0.155 0.000 1.069 64 W HN -0.033 nan 8.180 nan 0.000 0.590 65 c N 0.060 118.820 118.600 0.266 0.000 2.719 65 c HA 0.677 5.246 4.570 -0.002 0.000 0.327 65 c C -0.311 173.796 174.090 0.028 0.000 1.238 65 c CA -1.258 55.139 56.329 0.114 0.000 1.727 65 c CB 0.875 43.433 42.510 0.081 0.000 2.256 65 c HN 0.228 nan 8.230 nan 0.000 0.489 66 N N 0.887 119.560 118.700 -0.044 0.000 2.425 66 N HA 0.377 5.116 4.740 -0.002 0.000 0.268 66 N C 0.130 175.595 175.510 -0.077 0.000 0.991 66 N CA -0.130 52.886 53.050 -0.057 0.000 0.931 66 N CB 0.972 39.406 38.487 -0.088 0.000 1.130 66 N HN 0.855 nan 8.380 nan 0.000 0.493 67 D N 2.239 122.623 120.400 -0.026 0.000 2.433 67 D HA 0.178 4.817 4.640 -0.002 0.000 0.211 67 D C 1.082 177.393 176.300 0.019 0.000 1.114 67 D CA 0.336 54.324 54.000 -0.020 0.000 0.837 67 D CB -0.355 40.499 40.800 0.090 0.000 0.984 67 D HN 0.674 nan 8.370 nan 0.000 0.505 68 G N 1.786 110.594 108.800 0.012 0.000 2.168 68 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.263 68 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.263 68 G C 0.651 175.570 174.900 0.033 0.000 0.977 68 G CA 0.749 45.856 45.100 0.012 0.000 0.659 68 G HN 0.630 nan 8.290 nan 0.000 0.533 69 K N -0.879 119.557 120.400 0.061 0.000 2.609 69 K HA 0.323 4.642 4.320 -0.002 0.000 0.195 69 K C -0.248 176.408 176.600 0.093 0.000 1.144 69 K CA -0.085 56.246 56.287 0.074 0.000 1.084 69 K CB 0.600 33.151 32.500 0.086 0.000 0.877 69 K HN 0.156 nan 8.250 nan 0.000 0.540 70 T N 3.955 118.558 114.554 0.081 0.000 2.779 70 T HA 0.375 4.724 4.350 -0.002 0.000 0.280 70 T C -2.665 172.060 174.700 0.041 0.000 0.987 70 T CA -1.531 60.617 62.100 0.078 0.000 0.966 70 T CB 1.751 70.675 68.868 0.093 0.000 0.933 70 T HN 0.073 nan 8.240 nan 0.000 0.442 71 P HA 0.299 nan 4.420 nan 0.000 0.271 71 P C 0.876 178.177 177.300 0.001 0.000 1.218 71 P CA 0.145 63.255 63.100 0.016 0.000 0.780 71 P CB 0.299 32.010 31.700 0.018 0.000 0.901 72 G N 0.892 109.685 108.800 -0.012 0.000 2.273 72 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.280 72 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.280 72 G C 0.393 175.261 174.900 -0.053 0.000 1.047 72 G CA 0.020 45.103 45.100 -0.029 0.000 0.869 72 G HN 0.873 nan 8.290 nan 0.000 0.502 73 A N -0.868 121.920 122.820 -0.053 0.000 2.450 73 A HA 0.689 5.008 4.320 -0.002 0.000 0.255 73 A C 1.309 178.807 177.584 -0.143 0.000 1.096 73 A CA 0.488 52.477 52.037 -0.079 0.000 0.778 73 A CB 1.019 19.993 19.000 -0.043 0.000 1.031 73 A HN 0.978 nan 8.150 nan 0.000 0.494 74 V N 2.200 121.966 119.914 -0.247 0.000 2.922 74 V HA 0.018 4.137 4.120 -0.002 0.000 0.242 74 V C 1.071 176.988 176.094 -0.295 0.000 1.094 74 V CA 0.895 62.966 62.300 -0.382 0.000 1.106 74 V CB -1.066 30.242 31.823 -0.859 0.000 0.799 74 V HN 1.064 nan 8.190 nan 0.000 0.474 75 N N 0.294 118.855 118.700 -0.232 0.000 2.714 75 N HA -0.245 4.494 4.740 -0.002 0.000 0.253 75 N C 0.756 176.226 175.510 -0.066 0.000 1.024 75 N CA 0.804 53.794 53.050 -0.101 0.000 0.726 75 N CB -0.927 37.514 38.487 -0.076 0.000 0.908 75 N HN 0.522 nan 8.380 nan 0.000 0.542 76 A N -0.554 122.181 122.820 -0.143 0.000 1.972 76 A HA -0.133 4.186 4.320 -0.002 0.000 0.219 76 A C 2.440 180.146 177.584 0.203 0.000 1.169 76 A CA 1.555 53.582 52.037 -0.017 0.000 0.635 76 A CB -0.554 18.418 19.000 -0.048 0.000 0.810 76 A HN 0.695 nan 8.150 nan 0.000 0.446 77 c N -2.401 116.367 118.600 0.280 0.000 2.500 77 c HA 0.144 4.713 4.570 -0.002 0.000 0.273 77 c C 1.154 175.372 174.090 0.212 0.000 1.428 77 c CA 0.606 57.083 56.329 0.247 0.000 1.766 77 c CB -1.720 40.937 42.510 0.245 0.000 1.817 77 c HN 0.826 nan 8.230 nan 0.000 0.543 78 H N -0.737 118.368 119.070 0.058 0.000 2.748 78 H HA -0.154 4.401 4.556 -0.002 0.000 0.322 78 H C -0.664 174.679 175.328 0.026 0.000 1.208 78 H CA 0.579 56.642 56.048 0.026 0.000 1.151 78 H CB -1.505 28.268 29.762 0.018 0.000 1.505 78 H HN 0.487 nan 8.280 nan 0.000 0.429 79 L N 0.714 121.904 121.223 -0.056 0.000 2.434 79 L HA 0.448 4.787 4.340 -0.002 0.000 0.260 79 L C 0.108 176.925 176.870 -0.090 0.000 0.983 79 L CA -0.942 53.867 54.840 -0.051 0.000 0.820 79 L CB 2.271 44.344 42.059 0.024 0.000 1.361 79 L HN 0.126 nan 8.230 nan 0.000 0.410 80 S N -0.298 115.342 115.700 -0.099 0.000 2.565 80 S HA 0.039 4.508 4.470 -0.002 0.000 0.276 80 S C 0.947 175.460 174.600 -0.144 0.000 1.326 80 S CA -0.752 57.378 58.200 -0.117 0.000 1.045 80 S CB 1.162 64.302 63.200 -0.100 0.000 0.918 80 S HN 0.692 nan 8.310 nan 0.000 0.505 81 c N 2.104 120.553 118.600 -0.253 0.000 2.419 81 c HA -0.092 4.477 4.570 -0.002 0.000 0.281 81 c C 2.969 176.807 174.090 -0.421 0.000 1.336 81 c CA 0.980 57.019 56.329 -0.482 0.000 1.770 81 c CB -1.782 40.055 42.510 -1.121 0.000 1.929 81 c HN 1.050 nan 8.230 nan 0.000 0.509 82 S N 1.894 117.436 115.700 -0.264 0.000 2.419 82 S HA -0.110 4.359 4.470 -0.002 0.000 0.233 82 S C 1.897 176.464 174.600 -0.056 0.000 1.016 82 S CA 1.335 59.464 58.200 -0.120 0.000 0.974 82 S CB -0.471 62.688 63.200 -0.068 0.000 0.786 82 S HN 0.639 nan 8.310 nan 0.000 0.492 83 A N 1.580 124.366 122.820 -0.055 0.000 2.067 83 A HA 0.277 4.596 4.320 -0.002 0.000 0.219 83 A C 1.953 179.545 177.584 0.014 0.000 1.158 83 A CA 0.865 52.893 52.037 -0.014 0.000 0.661 83 A CB -0.644 18.349 19.000 -0.012 0.000 0.801 83 A HN 0.615 nan 8.150 nan 0.000 0.452 84 L N -0.939 120.293 121.223 0.016 0.000 2.653 84 L HA 0.260 4.599 4.340 -0.002 0.000 0.232 84 L C 0.534 177.467 176.870 0.106 0.000 1.169 84 L CA 0.020 54.905 54.840 0.075 0.000 0.951 84 L CB -0.096 42.033 42.059 0.117 0.000 1.181 84 L HN 0.264 nan 8.230 nan 0.000 0.460 85 L N -0.448 120.825 121.223 0.082 0.000 3.168 85 L HA 0.263 4.602 4.340 -0.002 0.000 0.277 85 L C -0.004 176.908 176.870 0.069 0.000 1.245 85 L CA -0.110 54.792 54.840 0.103 0.000 1.035 85 L CB 0.347 42.482 42.059 0.126 0.000 1.399 85 L HN 0.225 nan 8.230 nan 0.000 0.580 86 Q N -0.281 119.554 119.800 0.059 0.000 2.248 86 Q HA 0.204 4.543 4.340 -0.002 0.000 0.263 86 Q C 0.148 176.182 176.000 0.057 0.000 1.007 86 Q CA -0.457 55.373 55.803 0.045 0.000 0.877 86 Q CB 1.862 30.620 28.738 0.035 0.000 1.315 86 Q HN -0.035 nan 8.270 nan 0.000 0.454 87 D N 0.423 120.842 120.400 0.032 0.000 2.144 87 D HA -0.129 4.510 4.640 -0.002 0.000 0.199 87 D C 0.373 176.717 176.300 0.073 0.000 0.984 87 D CA 1.075 55.085 54.000 0.017 0.000 0.834 87 D CB 0.160 40.934 40.800 -0.042 0.000 0.955 87 D HN 0.351 nan 8.370 nan 0.000 0.465 88 N N 1.098 119.834 118.700 0.059 0.000 2.420 88 N HA 0.011 4.750 4.740 -0.002 0.000 0.262 88 N C 0.634 176.194 175.510 0.083 0.000 1.144 88 N CA -0.059 53.035 53.050 0.073 0.000 0.952 88 N CB 0.606 39.116 38.487 0.038 0.000 1.081 88 N HN 0.162 nan 8.380 nan 0.000 0.480 89 I N 1.191 121.821 120.570 0.101 0.000 3.855 89 I HA 0.259 4.428 4.170 -0.002 0.000 0.327 89 I C 1.431 177.564 176.117 0.026 0.000 1.359 89 I CA -0.434 60.900 61.300 0.057 0.000 1.142 89 I CB 0.096 38.099 38.000 0.005 0.000 1.041 89 I HN 0.306 nan 8.210 nan 0.000 0.403 90 A N 1.933 124.763 122.820 0.017 0.000 1.883 90 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 90 A C 1.922 179.502 177.584 -0.007 0.000 1.186 90 A CA 2.277 54.308 52.037 -0.009 0.000 0.624 90 A CB -0.579 18.417 19.000 -0.007 0.000 0.822 90 A HN 0.482 nan 8.150 nan 0.000 0.444 91 D N -0.094 120.316 120.400 0.015 0.000 2.117 91 D HA -0.049 4.590 4.640 -0.002 0.000 0.197 91 D C 2.245 178.570 176.300 0.042 0.000 0.987 91 D CA 1.530 55.545 54.000 0.024 0.000 0.829 91 D CB -0.462 40.357 40.800 0.031 0.000 0.961 91 D HN 0.433 nan 8.370 nan 0.000 0.460 92 A N 0.602 123.466 122.820 0.074 0.000 1.902 92 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 92 A C 2.547 180.222 177.584 0.151 0.000 1.181 92 A CA 1.115 53.244 52.037 0.154 0.000 0.623 92 A CB -0.744 18.362 19.000 0.177 0.000 0.818 92 A HN 0.139 nan 8.150 nan 0.000 0.443 93 V N -0.157 119.797 119.914 0.066 0.000 2.343 93 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 93 V C 3.057 178.995 176.094 -0.260 0.000 1.051 93 V CA 1.995 64.222 62.300 -0.122 0.000 1.036 93 V CB -1.132 30.596 31.823 -0.159 0.000 0.654 93 V HN 0.620 nan 8.190 nan 0.000 0.451 94 A N -1.379 121.348 122.820 -0.155 0.000 1.933 94 A HA -0.278 4.041 4.320 -0.002 0.000 0.218 94 A C 2.389 179.907 177.584 -0.110 0.000 1.175 94 A CA 2.015 53.960 52.037 -0.153 0.000 0.628 94 A CB -1.127 17.830 19.000 -0.072 0.000 0.814 94 A HN 0.607 nan 8.150 nan 0.000 0.444 95 c N -0.794 117.780 118.600 -0.044 0.000 2.440 95 c HA 0.192 4.761 4.570 -0.002 0.000 0.278 95 c C 3.138 177.175 174.090 -0.088 0.000 1.295 95 c CA 0.939 57.267 56.329 -0.002 0.000 1.738 95 c CB -1.292 41.265 42.510 0.079 0.000 1.987 95 c HN 0.662 nan 8.230 nan 0.000 0.492 96 A N 0.236 122.976 122.820 -0.134 0.000 1.933 96 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 96 A C 2.221 179.735 177.584 -0.116 0.000 1.175 96 A CA 1.690 53.632 52.037 -0.158 0.000 0.628 96 A CB -0.529 18.051 19.000 -0.699 0.000 0.814 96 A HN 0.748 nan 8.150 nan 0.000 0.444 97 K N -0.941 119.296 120.400 -0.272 0.000 2.097 97 K HA -0.147 4.172 4.320 -0.002 0.000 0.205 97 K C 2.314 178.917 176.600 0.004 0.000 1.050 97 K CA 1.440 57.597 56.287 -0.218 0.000 0.938 97 K CB -0.118 32.016 32.500 -0.611 0.000 0.718 97 K HN 0.336 nan 8.250 nan 0.000 0.442 98 R N 1.274 121.752 120.500 -0.036 0.000 2.096 98 R HA -0.090 4.249 4.340 -0.002 0.000 0.235 98 R C 1.851 178.110 176.300 -0.069 0.000 1.127 98 R CA 1.248 57.374 56.100 0.044 0.000 0.968 98 R CB -0.676 29.697 30.300 0.121 0.000 0.861 98 R HN -0.048 nan 8.270 nan 0.000 0.440 99 V N 0.615 120.281 119.914 -0.414 0.000 2.287 99 V HA -0.241 3.878 4.120 -0.002 0.000 0.248 99 V C 2.258 178.159 176.094 -0.322 0.000 1.053 99 V CA 1.899 63.675 62.300 -0.874 0.000 1.027 99 V CB -0.634 30.501 31.823 -1.145 0.000 0.646 99 V HN 0.462 nan 8.190 nan 0.000 0.447 100 V N -1.086 118.787 119.914 -0.068 0.000 3.305 100 V HA -0.072 4.047 4.120 -0.002 0.000 0.269 100 V C 2.309 178.443 176.094 0.067 0.000 1.157 100 V CA 1.739 64.061 62.300 0.036 0.000 1.157 100 V CB -1.040 30.893 31.823 0.183 0.000 0.772 100 V HN 0.450 nan 8.190 nan 0.000 0.498 101 R N 0.681 121.241 120.500 0.100 0.000 2.096 101 R HA -0.087 4.252 4.340 -0.002 0.000 0.235 101 R C 0.586 176.928 176.300 0.070 0.000 1.127 101 R CA 1.455 57.619 56.100 0.107 0.000 0.968 101 R CB -0.270 30.114 30.300 0.141 0.000 0.861 101 R HN 0.576 nan 8.270 nan 0.000 0.440 102 D N -0.167 120.278 120.400 0.075 0.000 2.378 102 D HA -0.004 4.635 4.640 -0.002 0.000 0.238 102 D C -1.566 174.737 176.300 0.005 0.000 1.180 102 D CA -1.401 52.632 54.000 0.055 0.000 0.895 102 D CB 0.593 41.447 40.800 0.091 0.000 1.192 102 D HN -0.008 nan 8.370 nan 0.000 0.438 103 P HA -0.191 nan 4.420 nan 0.000 0.216 103 P C 1.221 178.500 177.300 -0.035 0.000 1.150 103 P CA 1.268 64.357 63.100 -0.018 0.000 0.843 103 P CB 0.231 31.922 31.700 -0.015 0.000 0.787 104 Q N -0.762 119.011 119.800 -0.046 0.000 2.170 104 Q HA -0.025 4.314 4.340 -0.002 0.000 0.203 104 Q C 1.224 177.168 176.000 -0.093 0.000 0.976 104 Q CA 1.239 57.005 55.803 -0.062 0.000 0.858 104 Q CB -0.552 28.143 28.738 -0.072 0.000 0.907 104 Q HN 0.169 nan 8.270 nan 0.000 0.433 105 G N 0.572 109.310 108.800 -0.103 0.000 2.528 105 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.262 105 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.262 105 G C 0.410 175.190 174.900 -0.201 0.000 1.200 105 G CA 0.049 45.066 45.100 -0.139 0.000 0.951 105 G HN 0.482 nan 8.290 nan 0.000 0.566 106 I N 1.405 121.764 120.570 -0.352 0.000 3.176 106 I HA 0.071 4.240 4.170 -0.002 0.000 0.275 106 I C 2.566 178.451 176.117 -0.387 0.000 1.298 106 I CA 0.963 61.981 61.300 -0.469 0.000 1.445 106 I CB -0.200 37.116 38.000 -1.140 0.000 1.075 106 I HN 0.476 nan 8.210 nan 0.000 0.482 107 R N 0.431 120.779 120.500 -0.253 0.000 2.316 107 R HA -0.005 4.334 4.340 -0.002 0.000 0.202 107 R C 2.242 178.567 176.300 0.041 0.000 1.029 107 R CA 0.814 56.934 56.100 0.034 0.000 1.018 107 R CB -0.271 30.068 30.300 0.065 0.000 0.888 107 R HN 0.385 nan 8.270 nan 0.000 0.471 108 A N 0.819 123.580 122.820 -0.098 0.000 1.978 108 A HA -0.135 4.184 4.320 -0.002 0.000 0.220 108 A C 0.375 177.854 177.584 -0.174 0.000 1.170 108 A CA 0.647 52.551 52.037 -0.223 0.000 0.636 108 A CB -0.220 18.475 19.000 -0.509 0.000 0.810 108 A HN 0.297 nan 8.150 nan 0.000 0.448 109 W N -0.070 121.241 121.300 0.018 0.000 2.387 109 W HA 0.325 4.985 4.660 0.000 0.000 0.310 109 W C 1.207 177.812 176.519 0.142 0.000 1.181 109 W CA -0.496 56.902 57.345 0.089 0.000 1.333 109 W CB 1.029 30.555 29.460 0.110 0.000 1.286 109 W HN 0.076 nan 8.180 nan 0.000 0.455 110 V N 5.070 125.148 119.914 0.273 0.000 2.407 110 V HA -0.298 3.821 4.120 -0.002 0.000 0.248 110 V C 2.030 178.232 176.094 0.180 0.000 1.055 110 V CA 2.889 65.300 62.300 0.186 0.000 1.049 110 V CB -0.363 31.528 31.823 0.113 0.000 0.662 110 V HN 0.626 nan 8.190 nan 0.000 0.455 111 A N -1.256 121.697 122.820 0.222 0.000 1.972 111 A HA -0.256 4.063 4.320 -0.002 0.000 0.219 111 A C 1.933 179.581 177.584 0.106 0.000 1.169 111 A CA 1.788 53.911 52.037 0.143 0.000 0.635 111 A CB -1.051 18.070 19.000 0.201 0.000 0.810 111 A HN 0.870 nan 8.150 nan 0.000 0.446 112 W N 0.761 122.101 121.300 0.066 0.000 2.388 112 W HA -0.128 4.531 4.660 -0.002 0.000 0.294 112 W C 2.283 178.778 176.519 -0.041 0.000 1.212 112 W CA 1.709 59.054 57.345 0.001 0.000 1.271 112 W CB -0.017 29.465 29.460 0.036 0.000 1.126 112 W HN 0.223 nan 8.180 nan 0.000 0.535 113 R N -0.243 120.347 120.500 0.151 0.000 2.092 113 R HA -0.103 4.236 4.340 -0.002 0.000 0.231 113 R C 1.587 177.763 176.300 -0.206 0.000 1.119 113 R CA 1.421 57.505 56.100 -0.026 0.000 0.970 113 R CB -0.631 29.741 30.300 0.120 0.000 0.864 113 R HN 0.195 nan 8.270 nan 0.000 0.440 114 N N -0.040 118.554 118.700 -0.176 0.000 2.446 114 N HA -0.012 4.727 4.740 -0.002 0.000 0.179 114 N C 1.297 176.576 175.510 -0.384 0.000 1.054 114 N CA 0.724 53.636 53.050 -0.229 0.000 0.905 114 N CB 0.295 38.683 38.487 -0.164 0.000 0.973 114 N HN 0.118 nan 8.380 nan 0.000 0.448 115 R N -1.266 118.921 120.500 -0.522 0.000 2.507 115 R HA 0.319 4.658 4.340 -0.002 0.000 0.230 115 R C 1.043 176.966 176.300 -0.628 0.000 0.897 115 R CA 0.177 55.819 56.100 -0.763 0.000 1.006 115 R CB 0.108 29.553 30.300 -1.424 0.000 1.341 115 R HN 0.183 nan 8.270 nan 0.000 0.604 116 c N 0.241 118.409 118.600 -0.720 0.000 2.937 116 c HA 0.201 4.770 4.570 -0.002 0.000 0.426 116 c C 1.255 174.778 174.090 -0.945 0.000 1.321 116 c CA -0.396 55.469 56.329 -0.772 0.000 2.082 116 c CB 0.122 42.039 42.510 -0.988 0.000 2.834 116 c HN 0.365 nan 8.230 nan 0.000 0.593 117 Q N 2.446 121.444 119.800 -1.336 0.000 2.274 117 Q HA 0.032 4.371 4.340 -0.002 0.000 0.280 117 Q C -0.176 175.557 176.000 -0.444 0.000 1.047 117 Q CA 0.751 55.947 55.803 -1.010 0.000 0.907 117 Q CB 0.103 28.351 28.738 -0.817 0.000 1.171 117 Q HN 0.527 nan 8.270 nan 0.000 0.381 118 N N 1.959 120.504 118.700 -0.257 0.000 2.727 118 N HA -0.233 4.506 4.740 -0.002 0.000 0.249 118 N C -1.235 174.193 175.510 -0.136 0.000 1.048 118 N CA 1.243 54.209 53.050 -0.141 0.000 0.714 118 N CB -0.756 37.666 38.487 -0.109 0.000 0.959 118 N HN 0.609 nan 8.380 nan 0.000 0.544 119 R N 0.842 121.255 120.500 -0.144 0.000 2.621 119 R HA 0.295 4.634 4.340 -0.002 0.000 0.292 119 R C -1.097 175.194 176.300 -0.014 0.000 0.969 119 R CA -0.748 55.297 56.100 -0.091 0.000 0.887 119 R CB 0.990 31.209 30.300 -0.136 0.000 1.180 119 R HN 0.007 nan 8.270 nan 0.000 0.450 120 D N 3.252 123.664 120.400 0.020 0.000 2.412 120 D HA 0.002 4.641 4.640 -0.002 0.000 0.257 120 D C 0.471 176.847 176.300 0.126 0.000 1.217 120 D CA 0.153 54.186 54.000 0.055 0.000 0.897 120 D CB 1.023 41.847 40.800 0.040 0.000 1.132 120 D HN 0.347 nan 8.370 nan 0.000 0.493 121 V N 1.936 121.949 119.914 0.164 0.000 3.214 121 V HA 0.327 4.446 4.120 -0.002 0.000 0.330 121 V C 1.729 178.008 176.094 0.308 0.000 1.403 121 V CA -0.396 62.106 62.300 0.336 0.000 1.143 121 V CB -0.005 31.988 31.823 0.284 0.000 1.098 121 V HN 0.217 nan 8.190 nan 0.000 0.463 122 R N 2.314 122.908 120.500 0.157 0.000 2.127 122 R HA -0.149 4.190 4.340 -0.002 0.000 0.238 122 R C 2.375 178.715 176.300 0.067 0.000 1.134 122 R CA 2.182 58.345 56.100 0.105 0.000 0.975 122 R CB -0.719 29.617 30.300 0.060 0.000 0.865 122 R HN 0.904 nan 8.270 nan 0.000 0.447 123 Q N -1.233 118.559 119.800 -0.014 0.000 2.226 123 Q HA -0.193 4.146 4.340 -0.002 0.000 0.204 123 Q C 1.057 176.949 176.000 -0.179 0.000 0.975 123 Q CA 1.576 57.293 55.803 -0.144 0.000 0.866 123 Q CB -0.477 28.093 28.738 -0.279 0.000 0.915 123 Q HN 0.401 nan 8.270 nan 0.000 0.440 124 Y N 1.059 121.411 120.300 0.086 0.000 2.421 124 Y HA -0.064 4.485 4.550 -0.001 0.000 0.292 124 Y C 2.064 178.003 175.900 0.065 0.000 1.136 124 Y CA 1.103 59.262 58.100 0.099 0.000 1.255 124 Y CB 0.409 38.953 38.460 0.140 0.000 0.991 124 Y HN 0.239 nan 8.280 nan 0.000 0.552 125 V N -3.508 116.505 119.914 0.166 0.000 3.432 125 V HA 0.147 4.266 4.120 -0.002 0.000 0.298 125 V C 0.595 176.724 176.094 0.059 0.000 1.464 125 V CA -0.472 61.892 62.300 0.106 0.000 1.046 125 V CB -0.181 31.710 31.823 0.114 0.000 0.887 125 V HN 0.094 nan 8.190 nan 0.000 0.441 126 Q N 2.386 122.211 119.800 0.041 0.000 2.269 126 Q HA 0.174 4.513 4.340 -0.002 0.000 0.300 126 Q C 1.369 177.377 176.000 0.014 0.000 1.070 126 Q CA 1.726 57.542 55.803 0.021 0.000 0.957 126 Q CB 0.486 29.224 28.738 0.001 0.000 1.131 126 Q HN 1.255 nan 8.270 nan 0.000 0.377 127 G N 3.424 112.232 108.800 0.014 0.000 2.175 127 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.265 127 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.265 127 G C 0.813 175.719 174.900 0.009 0.000 0.979 127 G CA 0.449 45.554 45.100 0.009 0.000 0.663 127 G HN 0.732 nan 8.290 nan 0.000 0.533 128 c N 0.341 118.949 118.600 0.013 0.000 2.500 128 c HA 0.490 5.059 4.570 -0.002 0.000 0.273 128 c C 2.283 176.380 174.090 0.012 0.000 1.428 128 c CA 0.628 56.963 56.329 0.011 0.000 1.766 128 c CB -1.071 41.447 42.510 0.012 0.000 1.817 128 c HN 2.097 nan 8.230 nan 0.000 0.543 129 G N 1.140 109.949 108.800 0.015 0.000 2.289 129 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.280 129 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.280 129 G C -0.147 174.764 174.900 0.017 0.000 1.089 129 G CA 0.486 45.594 45.100 0.015 0.000 0.939 129 G HN 1.018 nan 8.290 nan 0.000 0.499 130 V N 0.000 119.928 119.914 0.024 0.000 2.409 130 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 130 V CA 0.000 62.317 62.300 0.028 0.000 1.235 130 V CB 0.000 31.842 31.823 0.032 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556