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 1lzs_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 0.000 176.558 176.600 -0.070 0.000 0.988 1 K CA 0.000 56.224 56.287 -0.106 0.000 0.838 1 K CB 0.000 32.357 32.500 -0.238 0.000 1.064 2 V N 2.463 122.338 119.914 -0.066 0.000 2.347 2 V HA 0.410 4.529 4.120 -0.001 0.000 0.280 2 V C -0.509 175.594 176.094 0.014 0.000 1.021 2 V CA -0.602 61.723 62.300 0.043 0.000 0.847 2 V CB 0.270 32.126 31.823 0.056 0.000 0.990 2 V HN 0.564 nan 8.190 nan 0.000 0.444 3 F N 2.393 122.372 119.950 0.049 0.000 2.450 3 F HA 0.289 4.815 4.527 -0.002 0.000 0.339 3 F C 1.104 176.928 175.800 0.039 0.000 1.146 3 F CA 0.005 58.002 58.000 -0.006 0.000 1.267 3 F CB 0.581 39.506 39.000 -0.124 0.000 1.178 3 F HN 0.473 nan 8.300 nan 0.000 0.585 4 E N 0.998 121.317 120.200 0.199 0.000 2.318 4 E HA 0.206 4.555 4.350 -0.001 0.000 0.265 4 E C 0.995 177.642 176.600 0.079 0.000 1.069 4 E CA -0.593 55.891 56.400 0.140 0.000 0.893 4 E CB 1.158 30.906 29.700 0.080 0.000 1.076 4 E HN 0.509 nan 8.360 nan 0.000 0.414 5 R N 1.292 121.844 120.500 0.086 0.000 2.122 5 R HA -0.226 4.113 4.340 -0.001 0.000 0.236 5 R C 1.845 178.113 176.300 -0.053 0.000 1.129 5 R CA 2.333 58.436 56.100 0.004 0.000 0.925 5 R CB -0.530 29.848 30.300 0.131 0.000 0.850 5 R HN 0.680 nan 8.270 nan 0.000 0.431 6 c N 0.583 119.188 118.600 0.008 0.000 2.425 6 c HA -0.052 4.518 4.570 -0.001 0.000 0.277 6 c C 2.573 176.661 174.090 -0.003 0.000 1.280 6 c CA 0.802 57.133 56.329 0.003 0.000 1.744 6 c CB -0.900 41.622 42.510 0.019 0.000 1.989 6 c HN 0.660 nan 8.230 nan 0.000 0.491 7 E N 0.584 120.803 120.200 0.031 0.000 2.058 7 E HA -0.262 4.087 4.350 -0.001 0.000 0.194 7 E C 2.048 178.689 176.600 0.067 0.000 0.997 7 E CA 1.327 57.783 56.400 0.094 0.000 0.801 7 E CB -0.207 29.595 29.700 0.169 0.000 0.746 7 E HN 0.546 nan 8.360 nan 0.000 0.450 8 L N 0.771 121.951 121.223 -0.072 0.000 2.056 8 L HA -0.041 4.299 4.340 -0.001 0.000 0.207 8 L C 2.323 179.002 176.870 -0.318 0.000 1.078 8 L CA 2.076 56.634 54.840 -0.470 0.000 0.749 8 L CB -0.648 40.927 42.059 -0.806 0.000 0.901 8 L HN 0.170 nan 8.230 nan 0.000 0.433 9 A N -0.274 122.433 122.820 -0.188 0.000 1.908 9 A HA -0.249 4.071 4.320 -0.001 0.000 0.218 9 A C 2.438 179.980 177.584 -0.070 0.000 1.181 9 A CA 1.999 53.980 52.037 -0.094 0.000 0.627 9 A CB -0.587 18.398 19.000 -0.026 0.000 0.818 9 A HN 0.513 nan 8.150 nan 0.000 0.445 10 R N -1.153 119.315 120.500 -0.053 0.000 2.075 10 R HA -0.074 4.266 4.340 -0.001 0.000 0.232 10 R C 2.315 178.588 176.300 -0.046 0.000 1.126 10 R CA 1.741 57.824 56.100 -0.029 0.000 0.963 10 R CB -0.671 29.627 30.300 -0.004 0.000 0.858 10 R HN 0.556 nan 8.270 nan 0.000 0.435 11 T N 1.714 116.225 114.554 -0.073 0.000 2.674 11 T HA -0.100 4.250 4.350 -0.001 0.000 0.265 11 T C 1.888 176.513 174.700 -0.125 0.000 1.039 11 T CA 1.108 63.156 62.100 -0.087 0.000 1.150 11 T CB -0.197 68.602 68.868 -0.114 0.000 0.864 11 T HN 0.125 nan 8.240 nan 0.000 0.427 12 L N 0.584 121.703 121.223 -0.173 0.000 2.127 12 L HA -0.117 4.222 4.340 -0.001 0.000 0.211 12 L C 2.647 179.443 176.870 -0.122 0.000 1.089 12 L CA 1.300 56.039 54.840 -0.168 0.000 0.757 12 L CB -0.462 41.498 42.059 -0.166 0.000 0.899 12 L HN 0.226 nan 8.230 nan 0.000 0.434 13 K N 0.574 120.929 120.400 -0.075 0.000 2.026 13 K HA -0.231 4.088 4.320 -0.001 0.000 0.208 13 K C 2.321 178.895 176.600 -0.042 0.000 1.048 13 K CA 1.384 57.648 56.287 -0.040 0.000 0.929 13 K CB -0.067 32.424 32.500 -0.016 0.000 0.713 13 K HN 0.032 nan 8.250 nan 0.000 0.439 14 R N 0.429 120.902 120.500 -0.044 0.000 2.105 14 R HA -0.077 4.263 4.340 -0.001 0.000 0.239 14 R C 1.549 177.818 176.300 -0.051 0.000 1.135 14 R CA 1.444 57.522 56.100 -0.036 0.000 0.967 14 R CB -0.161 30.122 30.300 -0.028 0.000 0.861 14 R HN 0.238 nan 8.270 nan 0.000 0.442 15 L N -0.026 121.148 121.223 -0.081 0.000 2.627 15 L HA 0.239 4.578 4.340 -0.001 0.000 0.232 15 L C 0.845 177.632 176.870 -0.138 0.000 1.150 15 L CA 0.360 55.135 54.840 -0.108 0.000 0.917 15 L CB 0.267 42.250 42.059 -0.127 0.000 1.104 15 L HN 0.575 nan 8.230 nan 0.000 0.445 16 G N -0.228 108.511 108.800 -0.102 0.000 2.198 16 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.257 16 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.257 16 G C 0.805 175.645 174.900 -0.099 0.000 1.042 16 G CA 0.206 45.263 45.100 -0.072 0.000 0.791 16 G HN 0.168 nan 8.290 nan 0.000 0.502 17 M N -0.063 119.439 119.600 -0.164 0.000 2.388 17 M HA 0.108 4.587 4.480 -0.001 0.000 0.265 17 M C 0.973 177.310 176.300 0.062 0.000 1.088 17 M CA 0.394 55.543 55.300 -0.251 0.000 1.134 17 M CB -0.502 31.745 32.600 -0.588 0.000 1.384 17 M HN 0.287 nan 8.290 nan 0.000 0.447 18 D N 1.131 121.585 120.400 0.090 0.000 2.349 18 D HA 0.288 4.927 4.640 -0.001 0.000 0.266 18 D C 1.142 177.539 176.300 0.161 0.000 1.293 18 D CA 1.289 55.380 54.000 0.152 0.000 0.926 18 D CB 0.048 40.901 40.800 0.088 0.000 1.090 18 D HN 0.568 nan 8.370 nan 0.000 0.502 19 G N 3.641 112.560 108.800 0.198 0.000 2.157 19 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.248 19 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.248 19 G C 0.237 175.222 174.900 0.142 0.000 0.979 19 G CA 0.138 45.313 45.100 0.125 0.000 0.650 19 G HN 0.598 nan 8.290 nan 0.000 0.529 20 Y N 2.733 123.126 120.300 0.155 0.000 2.677 20 Y HA 0.360 4.910 4.550 -0.001 0.000 0.335 20 Y C 1.540 177.517 175.900 0.127 0.000 1.162 20 Y CA 0.444 58.620 58.100 0.126 0.000 1.483 20 Y CB 0.267 38.790 38.460 0.105 0.000 1.209 20 Y HN 0.359 nan 8.280 nan 0.000 0.528 21 R N 4.017 124.189 120.500 -0.546 0.000 3.641 21 R HA -0.217 4.123 4.340 -0.001 0.000 0.286 21 R C 0.998 177.188 176.300 -0.185 0.000 1.153 21 R CA 0.960 56.821 56.100 -0.399 0.000 0.775 21 R CB -2.286 27.773 30.300 -0.402 0.000 1.215 21 R HN 1.433 nan 8.270 nan 0.000 0.474 22 G N -0.324 108.405 108.800 -0.118 0.000 2.162 22 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.260 22 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.260 22 G C 0.247 175.089 174.900 -0.097 0.000 0.976 22 G CA 0.360 45.410 45.100 -0.084 0.000 0.655 22 G HN 0.422 nan 8.290 nan 0.000 0.533 23 I N 2.583 123.097 120.570 -0.094 0.000 2.304 23 I HA 0.378 4.547 4.170 -0.001 0.000 0.291 23 I C 1.224 177.290 176.117 -0.086 0.000 1.018 23 I CA -0.195 60.946 61.300 -0.265 0.000 1.260 23 I CB 1.384 38.981 38.000 -0.671 0.000 1.390 23 I HN 0.328 nan 8.210 nan 0.000 0.475 24 S N 5.628 121.279 115.700 -0.080 0.000 2.584 24 S HA 0.064 4.533 4.470 -0.001 0.000 0.270 24 S C 1.013 175.695 174.600 0.137 0.000 1.346 24 S CA -0.654 57.575 58.200 0.049 0.000 1.018 24 S CB 1.133 64.358 63.200 0.041 0.000 0.899 24 S HN 0.632 nan 8.310 nan 0.000 0.542 25 L N 2.410 123.759 121.223 0.210 0.000 2.042 25 L HA -0.014 4.325 4.340 -0.001 0.000 0.210 25 L C 2.599 179.584 176.870 0.191 0.000 1.076 25 L CA 2.455 57.447 54.840 0.253 0.000 0.749 25 L CB -1.470 40.676 42.059 0.146 0.000 0.893 25 L HN 0.954 nan 8.230 nan 0.000 0.432 26 A N -0.588 122.313 122.820 0.134 0.000 1.940 26 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 26 A C 2.155 179.773 177.584 0.056 0.000 1.176 26 A CA 1.904 54.019 52.037 0.129 0.000 0.631 26 A CB -0.790 18.299 19.000 0.147 0.000 0.814 26 A HN 0.644 nan 8.150 nan 0.000 0.446 27 N N -1.045 117.672 118.700 0.027 0.000 2.120 27 N HA -0.179 4.560 4.740 -0.001 0.000 0.188 27 N C 1.641 177.093 175.510 -0.098 0.000 1.024 27 N CA 1.517 54.558 53.050 -0.015 0.000 0.852 27 N CB -0.395 38.035 38.487 -0.094 0.000 1.003 27 N HN 0.777 nan 8.380 nan 0.000 0.424 28 W N 1.206 122.466 121.300 -0.067 0.000 2.402 28 W HA 0.022 4.681 4.660 -0.001 0.000 0.286 28 W C 2.442 178.945 176.519 -0.026 0.000 1.221 28 W CA 0.137 57.425 57.345 -0.095 0.000 1.257 28 W CB -0.104 29.300 29.460 -0.092 0.000 1.120 28 W HN 0.013 nan 8.180 nan 0.000 0.551 29 M N -0.851 118.845 119.600 0.161 0.000 2.086 29 M HA -0.207 4.272 4.480 -0.001 0.000 0.261 29 M C 2.250 178.485 176.300 -0.108 0.000 1.067 29 M CA 1.305 56.649 55.300 0.073 0.000 1.116 29 M CB -1.920 30.740 32.600 0.101 0.000 1.348 29 M HN 0.176 nan 8.290 nan 0.000 0.407 30 c N 0.843 119.142 118.600 -0.501 0.000 2.413 30 c HA -0.182 4.388 4.570 -0.001 0.000 0.276 30 c C 2.841 176.930 174.090 -0.002 0.000 1.236 30 c CA 1.058 57.005 56.329 -0.636 0.000 1.735 30 c CB -1.294 40.928 42.510 -0.480 0.000 2.031 30 c HN 0.537 nan 8.230 nan 0.000 0.474 31 L N 2.089 123.361 121.223 0.082 0.000 2.012 31 L HA 0.018 4.358 4.340 -0.001 0.000 0.210 31 L C 2.630 179.604 176.870 0.174 0.000 1.073 31 L CA 2.732 57.650 54.840 0.129 0.000 0.748 31 L CB -1.182 40.842 42.059 -0.058 0.000 0.891 31 L HN 0.368 nan 8.230 nan 0.000 0.431 32 A N -0.545 122.400 122.820 0.209 0.000 1.902 32 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 32 A C 2.338 180.008 177.584 0.142 0.000 1.181 32 A CA 1.972 54.120 52.037 0.185 0.000 0.623 32 A CB -0.636 18.461 19.000 0.162 0.000 0.818 32 A HN 0.494 nan 8.150 nan 0.000 0.443 33 K N -0.811 119.646 120.400 0.095 0.000 2.002 33 K HA -0.174 4.146 4.320 -0.001 0.000 0.209 33 K C 1.540 177.974 176.600 -0.277 0.000 1.048 33 K CA 1.900 57.977 56.287 -0.350 0.000 0.930 33 K CB -0.643 31.713 32.500 -0.240 0.000 0.714 33 K HN 0.601 nan 8.250 nan 0.000 0.438 34 W N 1.179 122.464 121.300 -0.024 0.000 2.519 34 W HA 0.032 4.691 4.660 -0.002 0.000 0.266 34 W C 1.970 178.515 176.519 0.044 0.000 1.253 34 W CA 0.408 57.759 57.345 0.011 0.000 1.274 34 W CB 0.270 29.746 29.460 0.025 0.000 1.114 34 W HN 0.147 nan 8.180 nan 0.000 0.596 35 E N -0.651 119.694 120.200 0.243 0.000 2.086 35 E HA -0.071 4.278 4.350 -0.001 0.000 0.190 35 E C 1.964 178.647 176.600 0.139 0.000 0.975 35 E CA 1.708 58.242 56.400 0.224 0.000 0.813 35 E CB -0.391 29.469 29.700 0.267 0.000 0.768 35 E HN 0.302 nan 8.360 nan 0.000 0.457 36 S N -2.235 113.507 115.700 0.070 0.000 2.728 36 S HA 0.322 4.791 4.470 -0.001 0.000 0.257 36 S C 1.345 175.926 174.600 -0.032 0.000 1.060 36 S CA 0.459 58.680 58.200 0.035 0.000 1.126 36 S CB 1.057 64.288 63.200 0.052 0.000 1.099 36 S HN 0.237 nan 8.310 nan 0.000 0.617 37 G N 1.382 110.095 108.800 -0.145 0.000 2.198 37 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.260 37 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.260 37 G C 0.292 175.085 174.900 -0.179 0.000 1.025 37 G CA 0.147 45.074 45.100 -0.290 0.000 0.769 37 G HN 0.884 nan 8.290 nan 0.000 0.507 38 Y N -2.869 117.423 120.300 -0.013 0.000 4.490 38 Y HA -0.193 4.356 4.550 -0.001 0.000 0.233 38 Y C 0.882 176.836 175.900 0.090 0.000 1.101 38 Y CA 0.269 58.381 58.100 0.019 0.000 2.010 38 Y CB -2.305 36.199 38.460 0.072 0.000 1.622 38 Y HN 0.682 nan 8.280 nan 0.000 0.675 39 N N 1.346 120.143 118.700 0.161 0.000 2.406 39 N HA 0.204 4.943 4.740 -0.001 0.000 0.251 39 N C 1.135 176.710 175.510 0.108 0.000 1.069 39 N CA 0.663 53.783 53.050 0.117 0.000 0.947 39 N CB 1.047 39.571 38.487 0.061 0.000 1.111 39 N HN 0.303 nan 8.380 nan 0.000 0.497 40 T N 1.196 115.825 114.554 0.126 0.000 2.962 40 T HA -0.086 4.263 4.350 -0.001 0.000 0.270 40 T C 1.405 176.161 174.700 0.095 0.000 1.088 40 T CA 1.003 63.168 62.100 0.109 0.000 1.127 40 T CB 0.014 68.957 68.868 0.124 0.000 0.883 40 T HN 0.476 nan 8.240 nan 0.000 0.493 41 R N 0.900 121.448 120.500 0.081 0.000 2.466 41 R HA 0.574 4.914 4.340 -0.001 0.000 0.279 41 R C 0.439 176.791 176.300 0.087 0.000 0.976 41 R CA -0.218 55.934 56.100 0.087 0.000 1.081 41 R CB -0.059 30.277 30.300 0.061 0.000 1.215 41 R HN 0.483 nan 8.270 nan 0.000 0.546 42 A N 0.734 123.603 122.820 0.083 0.000 2.462 42 A HA 0.265 4.584 4.320 -0.001 0.000 0.243 42 A C 0.173 177.795 177.584 0.063 0.000 1.076 42 A CA 0.197 52.274 52.037 0.066 0.000 0.773 42 A CB 0.371 19.409 19.000 0.063 0.000 1.010 42 A HN 0.341 nan 8.150 nan 0.000 0.493 43 T N -0.228 114.340 114.554 0.023 0.000 2.909 43 T HA 0.625 4.974 4.350 -0.001 0.000 0.299 43 T C -0.854 173.826 174.700 -0.033 0.000 1.073 43 T CA -0.873 61.192 62.100 -0.058 0.000 0.999 43 T CB 1.524 70.330 68.868 -0.105 0.000 1.098 43 T HN 0.765 nan 8.240 nan 0.000 0.477 44 N N 0.467 119.132 118.700 -0.058 0.000 2.249 44 N HA 0.504 5.244 4.740 -0.001 0.000 0.296 44 N C -2.024 173.511 175.510 0.043 0.000 1.051 44 N CA -0.765 52.295 53.050 0.017 0.000 0.815 44 N CB 1.700 40.209 38.487 0.038 0.000 1.487 44 N HN 0.779 nan 8.380 nan 0.000 0.475 45 Y N 2.449 122.721 120.300 -0.047 0.000 2.342 45 Y HA 0.517 5.065 4.550 -0.002 0.000 0.334 45 Y C -0.889 175.005 175.900 -0.010 0.000 1.067 45 Y CA -0.812 57.264 58.100 -0.039 0.000 1.128 45 Y CB 1.101 39.545 38.460 -0.026 0.000 1.200 45 Y HN 0.515 nan 8.280 nan 0.000 0.464 46 N N 5.164 123.477 118.700 -0.644 0.000 2.558 46 N HA 0.289 5.028 4.740 -0.001 0.000 0.242 46 N C 0.215 175.271 175.510 -0.755 0.000 0.979 46 N CA 0.167 52.927 53.050 -0.482 0.000 0.931 46 N CB 1.871 40.215 38.487 -0.239 0.000 1.122 46 N HN 0.871 nan 8.380 nan 0.000 0.508 47 A N 2.204 124.725 122.820 -0.499 0.000 2.019 47 A HA -0.054 4.266 4.320 -0.001 0.000 0.219 47 A C 2.059 179.550 177.584 -0.154 0.000 1.164 47 A CA 1.834 53.715 52.037 -0.260 0.000 0.644 47 A CB -0.636 18.369 19.000 0.008 0.000 0.805 47 A HN 0.645 nan 8.150 nan 0.000 0.449 48 G N 0.819 109.540 108.800 -0.132 0.000 2.491 48 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.218 48 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.218 48 G C 0.961 175.813 174.900 -0.080 0.000 1.180 48 G CA 1.503 46.556 45.100 -0.077 0.000 0.774 48 G HN 0.716 nan 8.290 nan 0.000 0.562 49 D N -1.984 118.346 120.400 -0.116 0.000 2.513 49 D HA 0.121 4.760 4.640 -0.001 0.000 0.222 49 D C 1.017 177.249 176.300 -0.113 0.000 1.210 49 D CA -0.567 53.375 54.000 -0.095 0.000 0.825 49 D CB -0.275 40.476 40.800 -0.081 0.000 1.037 49 D HN 0.339 nan 8.370 nan 0.000 0.506 50 R N -0.133 120.255 120.500 -0.186 0.000 3.863 50 R HA -0.165 4.174 4.340 -0.001 0.000 0.313 50 R C -0.014 176.234 176.300 -0.086 0.000 1.202 50 R CA 1.006 57.016 56.100 -0.150 0.000 0.852 50 R CB -2.704 27.634 30.300 0.065 0.000 1.292 50 R HN 0.514 nan 8.270 nan 0.000 0.519 51 S N -0.805 114.791 115.700 -0.173 0.000 2.652 51 S HA 0.606 5.076 4.470 -0.001 0.000 0.270 51 S C 0.277 174.839 174.600 -0.064 0.000 1.243 51 S CA -0.449 57.717 58.200 -0.057 0.000 0.999 51 S CB 2.356 65.526 63.200 -0.050 0.000 0.973 51 S HN 0.123 nan 8.310 nan 0.000 0.544 52 T N 1.590 116.171 114.554 0.045 0.000 2.893 52 T HA 0.467 4.816 4.350 -0.001 0.000 0.293 52 T C -1.621 172.991 174.700 -0.147 0.000 1.027 52 T CA -0.765 61.287 62.100 -0.080 0.000 0.988 52 T CB 1.343 70.103 68.868 -0.180 0.000 1.043 52 T HN 0.652 nan 8.240 nan 0.000 0.461 53 D N 1.800 122.076 120.400 -0.207 0.000 2.193 53 D HA 0.394 5.034 4.640 -0.001 0.000 0.244 53 D C -0.920 175.262 176.300 -0.196 0.000 1.064 53 D CA -0.060 53.913 54.000 -0.043 0.000 0.845 53 D CB 1.260 42.101 40.800 0.067 0.000 1.148 53 D HN 0.415 nan 8.370 nan 0.000 0.464 54 Y N 0.244 120.648 120.300 0.173 0.000 2.462 54 Y HA 0.489 5.039 4.550 -0.001 0.000 0.346 54 Y C 1.119 177.114 175.900 0.157 0.000 0.976 54 Y CA -0.226 57.964 58.100 0.150 0.000 1.044 54 Y CB 2.225 40.769 38.460 0.140 0.000 1.230 54 Y HN 0.670 nan 8.280 nan 0.000 0.455 55 G N 1.953 110.917 108.800 0.273 0.000 2.693 55 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.226 55 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.226 55 G C 0.699 175.666 174.900 0.112 0.000 1.354 55 G CA 0.040 45.249 45.100 0.183 0.000 0.873 55 G HN 0.884 nan 8.290 nan 0.000 0.562 56 I N -0.972 119.591 120.570 -0.011 0.000 2.335 56 I HA -0.001 4.168 4.170 -0.001 0.000 0.251 56 I C 1.970 177.932 176.117 -0.258 0.000 1.129 56 I CA 1.858 63.037 61.300 -0.203 0.000 1.402 56 I CB -0.135 37.619 38.000 -0.410 0.000 1.069 56 I HN 0.370 nan 8.210 nan 0.000 0.424 57 F N 0.719 120.767 119.950 0.163 0.000 2.695 57 F HA 0.228 4.754 4.527 -0.002 0.000 0.303 57 F C 0.665 176.708 175.800 0.405 0.000 1.091 57 F CA -0.477 57.662 58.000 0.231 0.000 1.300 57 F CB -0.183 38.960 39.000 0.238 0.000 1.071 57 F HN -0.006 nan 8.300 nan 0.000 0.578 58 Q N 1.009 121.067 119.800 0.429 0.000 2.443 58 Q HA -0.213 4.126 4.340 -0.001 0.000 0.337 58 Q C -0.289 175.946 176.000 0.392 0.000 1.401 58 Q CA 0.615 56.636 55.803 0.363 0.000 0.943 58 Q CB -1.870 27.063 28.738 0.324 0.000 1.177 58 Q HN 0.464 nan 8.270 nan 0.000 0.394 59 I N 1.232 122.038 120.570 0.392 0.000 2.416 59 I HA 0.091 4.260 4.170 -0.001 0.000 0.288 59 I C 1.220 177.569 176.117 0.387 0.000 1.051 59 I CA -0.090 61.403 61.300 0.323 0.000 1.375 59 I CB 0.675 38.836 38.000 0.269 0.000 1.407 59 I HN 0.164 nan 8.210 nan 0.000 0.516 60 N N 4.109 123.059 118.700 0.416 0.000 2.488 60 N HA 0.003 4.742 4.740 -0.001 0.000 0.274 60 N C 1.022 176.762 175.510 0.384 0.000 1.111 60 N CA -0.052 53.228 53.050 0.384 0.000 0.974 60 N CB 1.282 39.960 38.487 0.317 0.000 1.089 60 N HN 0.713 nan 8.380 nan 0.000 0.465 61 S N 3.481 119.366 115.700 0.309 0.000 2.515 61 S HA -0.092 4.377 4.470 -0.001 0.000 0.231 61 S C 1.706 176.323 174.600 0.029 0.000 0.987 61 S CA 0.376 58.713 58.200 0.227 0.000 0.936 61 S CB -0.004 63.386 63.200 0.318 0.000 0.766 61 S HN 0.698 nan 8.310 nan 0.000 0.528 62 R N -0.410 120.045 120.500 -0.075 0.000 2.148 62 R HA 0.016 4.355 4.340 -0.001 0.000 0.227 62 R C 0.949 176.847 176.300 -0.669 0.000 1.103 62 R CA 1.427 57.297 56.100 -0.385 0.000 0.983 62 R CB -0.092 29.892 30.300 -0.527 0.000 0.874 62 R HN 0.597 nan 8.270 nan 0.000 0.451 63 Y N -3.727 116.378 120.300 -0.326 0.000 2.494 63 Y HA 0.156 4.706 4.550 0.000 0.000 0.271 63 Y C 0.803 176.256 175.900 -0.745 0.000 1.113 63 Y CA -0.438 57.246 58.100 -0.694 0.000 1.240 63 Y CB 0.295 37.991 38.460 -1.273 0.000 1.268 63 Y HN 0.021 nan 8.280 nan 0.000 0.510 64 W N -0.436 120.938 121.300 0.124 0.000 2.993 64 W HA 0.355 5.016 4.660 0.001 0.000 0.290 64 W C 0.318 176.844 176.519 0.012 0.000 1.203 64 W CA -0.201 57.172 57.345 0.046 0.000 1.582 64 W CB 0.662 30.153 29.460 0.051 0.000 1.033 64 W HN -0.005 nan 8.180 nan 0.000 0.594 65 c N -0.807 117.910 118.600 0.195 0.000 3.173 65 c HA 0.620 5.189 4.570 -0.001 0.000 0.310 65 c C -0.718 173.391 174.090 0.032 0.000 1.306 65 c CA -1.361 55.023 56.329 0.093 0.000 1.426 65 c CB 1.007 43.557 42.510 0.067 0.000 1.800 65 c HN 0.137 nan 8.230 nan 0.000 0.470 66 N N 1.030 119.730 118.700 -0.001 0.000 2.422 66 N HA 0.451 5.190 4.740 -0.001 0.000 0.266 66 N C 0.273 175.761 175.510 -0.037 0.000 1.007 66 N CA -0.024 53.021 53.050 -0.008 0.000 0.941 66 N CB 0.996 39.484 38.487 0.003 0.000 1.115 66 N HN 0.840 nan 8.380 nan 0.000 0.492 67 D N 2.127 122.524 120.400 -0.005 0.000 2.433 67 D HA 0.166 4.806 4.640 -0.001 0.000 0.211 67 D C 1.007 177.329 176.300 0.038 0.000 1.114 67 D CA 0.163 54.168 54.000 0.009 0.000 0.837 67 D CB -0.442 40.425 40.800 0.112 0.000 0.984 67 D HN 0.642 nan 8.370 nan 0.000 0.505 68 G N 1.977 110.793 108.800 0.027 0.000 2.225 68 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.267 68 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.267 68 G C 0.608 175.530 174.900 0.036 0.000 1.024 68 G CA 0.920 46.035 45.100 0.024 0.000 0.784 68 G HN 0.661 nan 8.290 nan 0.000 0.507 69 K N -1.764 118.669 120.400 0.055 0.000 2.603 69 K HA 0.237 4.557 4.320 -0.001 0.000 0.195 69 K C -0.104 176.540 176.600 0.074 0.000 1.213 69 K CA -0.020 56.306 56.287 0.066 0.000 1.084 69 K CB 0.445 32.994 32.500 0.082 0.000 0.981 69 K HN 0.149 nan 8.250 nan 0.000 0.577 70 T N 4.496 119.082 114.554 0.053 0.000 2.756 70 T HA 0.349 4.699 4.350 -0.001 0.000 0.290 70 T C -2.639 172.052 174.700 -0.014 0.000 0.985 70 T CA -1.488 60.629 62.100 0.028 0.000 0.955 70 T CB 1.532 70.410 68.868 0.018 0.000 0.930 70 T HN 0.081 nan 8.240 nan 0.000 0.451 71 P HA 0.212 nan 4.420 nan 0.000 0.268 71 P C 0.885 178.143 177.300 -0.070 0.000 1.205 71 P CA 0.112 63.193 63.100 -0.032 0.000 0.771 71 P CB 0.299 31.987 31.700 -0.019 0.000 0.858 72 G N 1.526 110.284 108.800 -0.071 0.000 2.390 72 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.299 72 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.299 72 G C 0.383 175.187 174.900 -0.161 0.000 1.002 72 G CA 0.223 45.265 45.100 -0.097 0.000 0.979 72 G HN 0.894 nan 8.290 nan 0.000 0.513 73 A N -1.274 121.454 122.820 -0.152 0.000 2.269 73 A HA 0.977 5.296 4.320 -0.001 0.000 0.319 73 A C 0.639 178.114 177.584 -0.182 0.000 1.110 73 A CA 0.048 51.952 52.037 -0.222 0.000 0.847 73 A CB 1.712 20.617 19.000 -0.159 0.000 1.161 73 A HN 1.838 nan 8.150 nan 0.000 0.497 74 V N -1.247 118.527 119.914 -0.232 0.000 3.204 74 V HA 0.801 4.920 4.120 -0.001 0.000 0.316 74 V C -0.415 175.608 176.094 -0.117 0.000 1.160 74 V CA -0.801 61.410 62.300 -0.149 0.000 1.044 74 V CB 1.974 33.712 31.823 -0.142 0.000 1.136 74 V HN 0.856 nan 8.190 nan 0.000 0.455 75 N N -0.161 118.497 118.700 -0.070 0.000 2.726 75 N HA 0.527 5.266 4.740 -0.001 0.000 0.253 75 N C 0.368 175.831 175.510 -0.078 0.000 1.530 75 N CA 0.241 53.273 53.050 -0.029 0.000 0.772 75 N CB 1.031 39.531 38.487 0.021 0.000 1.220 75 N HN 1.026 nan 8.380 nan 0.000 0.508 76 A N 0.269 123.035 122.820 -0.089 0.000 2.015 76 A HA -0.052 4.268 4.320 -0.001 0.000 0.219 76 A C 1.746 179.189 177.584 -0.235 0.000 1.163 76 A CA 1.071 53.040 52.037 -0.112 0.000 0.646 76 A CB -0.388 18.611 19.000 -0.001 0.000 0.806 76 A HN 0.654 nan 8.150 nan 0.000 0.448 77 c N -1.309 117.266 118.600 -0.042 0.000 2.618 77 c HA 0.182 4.752 4.570 -0.001 0.000 0.264 77 c C 0.378 174.415 174.090 -0.089 0.000 1.334 77 c CA -0.063 56.225 56.329 -0.067 0.000 1.731 77 c CB -1.371 41.190 42.510 0.086 0.000 1.852 77 c HN 0.759 nan 8.230 nan 0.000 0.566 78 H N -0.484 118.640 119.070 0.092 0.000 2.756 78 H HA -0.134 4.420 4.556 -0.002 0.000 0.315 78 H C -0.283 175.069 175.328 0.041 0.000 1.210 78 H CA 0.914 56.995 56.048 0.053 0.000 1.150 78 H CB -1.967 27.822 29.762 0.044 0.000 1.463 78 H HN 0.473 nan 8.280 nan 0.000 0.427 79 L N -0.256 121.035 121.223 0.113 0.000 2.415 79 L HA 0.398 4.737 4.340 -0.001 0.000 0.256 79 L C 0.560 177.446 176.870 0.026 0.000 1.010 79 L CA -0.811 54.069 54.840 0.066 0.000 0.826 79 L CB 2.369 44.461 42.059 0.055 0.000 1.405 79 L HN 0.185 nan 8.230 nan 0.000 0.410 80 S N -0.367 115.334 115.700 0.001 0.000 2.565 80 S HA 0.073 4.542 4.470 -0.001 0.000 0.276 80 S C 1.071 175.608 174.600 -0.104 0.000 1.326 80 S CA -0.661 57.514 58.200 -0.041 0.000 1.045 80 S CB 1.005 64.184 63.200 -0.035 0.000 0.918 80 S HN 0.707 nan 8.310 nan 0.000 0.505 81 c N 3.467 121.935 118.600 -0.220 0.000 2.419 81 c HA -0.051 4.518 4.570 -0.001 0.000 0.283 81 c C 2.933 176.778 174.090 -0.409 0.000 1.373 81 c CA 0.972 57.017 56.329 -0.473 0.000 1.781 81 c CB -2.088 39.748 42.510 -1.124 0.000 1.886 81 c HN 1.017 nan 8.230 nan 0.000 0.520 82 S N 1.942 117.501 115.700 -0.235 0.000 2.419 82 S HA -0.121 4.349 4.470 -0.001 0.000 0.233 82 S C 1.943 176.518 174.600 -0.042 0.000 1.016 82 S CA 1.304 59.442 58.200 -0.103 0.000 0.974 82 S CB -0.493 62.677 63.200 -0.049 0.000 0.786 82 S HN 0.653 nan 8.310 nan 0.000 0.492 83 A N 1.757 124.554 122.820 -0.038 0.000 2.019 83 A HA 0.206 4.525 4.320 -0.001 0.000 0.219 83 A C 2.063 179.662 177.584 0.025 0.000 1.164 83 A CA 1.078 53.115 52.037 0.000 0.000 0.644 83 A CB -0.706 18.298 19.000 0.007 0.000 0.805 83 A HN 0.598 nan 8.150 nan 0.000 0.449 84 L N -0.909 120.328 121.223 0.022 0.000 2.612 84 L HA 0.189 4.528 4.340 -0.001 0.000 0.230 84 L C 0.886 177.827 176.870 0.119 0.000 1.140 84 L CA 0.048 54.940 54.840 0.087 0.000 0.896 84 L CB -0.069 42.065 42.059 0.125 0.000 1.065 84 L HN 0.298 nan 8.230 nan 0.000 0.447 85 L N -0.875 120.403 121.223 0.093 0.000 2.959 85 L HA 0.212 4.552 4.340 -0.001 0.000 0.259 85 L C 0.295 177.209 176.870 0.073 0.000 1.185 85 L CA -0.203 54.703 54.840 0.110 0.000 0.998 85 L CB 0.237 42.375 42.059 0.132 0.000 1.337 85 L HN 0.202 nan 8.230 nan 0.000 0.555 86 Q N 0.132 119.969 119.800 0.061 0.000 2.260 86 Q HA 0.097 4.436 4.340 -0.001 0.000 0.238 86 Q C 0.391 176.420 176.000 0.049 0.000 0.948 86 Q CA -0.137 55.693 55.803 0.044 0.000 0.895 86 Q CB 1.290 30.050 28.738 0.037 0.000 1.218 86 Q HN -0.004 nan 8.270 nan 0.000 0.470 87 D N 0.252 120.665 120.400 0.023 0.000 2.178 87 D HA -0.114 4.526 4.640 -0.001 0.000 0.202 87 D C 0.377 176.703 176.300 0.044 0.000 0.974 87 D CA 0.912 54.909 54.000 -0.004 0.000 0.841 87 D CB 0.206 40.974 40.800 -0.054 0.000 0.953 87 D HN 0.416 nan 8.370 nan 0.000 0.478 88 N N 1.073 119.804 118.700 0.051 0.000 2.472 88 N HA 0.043 4.783 4.740 -0.001 0.000 0.277 88 N C 0.717 176.282 175.510 0.092 0.000 1.081 88 N CA -0.153 52.943 53.050 0.078 0.000 0.973 88 N CB 1.169 39.681 38.487 0.042 0.000 1.105 88 N HN 0.064 nan 8.380 nan 0.000 0.470 89 I N 1.245 121.882 120.570 0.111 0.000 3.855 89 I HA 0.268 4.437 4.170 -0.001 0.000 0.327 89 I C 1.460 177.595 176.117 0.030 0.000 1.359 89 I CA -0.414 60.924 61.300 0.063 0.000 1.142 89 I CB 0.152 38.163 38.000 0.019 0.000 1.041 89 I HN 0.372 nan 8.210 nan 0.000 0.403 90 A N 1.777 124.609 122.820 0.019 0.000 1.908 90 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 90 A C 1.926 179.505 177.584 -0.008 0.000 1.181 90 A CA 2.167 54.199 52.037 -0.008 0.000 0.627 90 A CB -0.524 18.471 19.000 -0.009 0.000 0.818 90 A HN 0.520 nan 8.150 nan 0.000 0.445 91 D N -0.037 120.371 120.400 0.014 0.000 2.144 91 D HA -0.007 4.632 4.640 -0.001 0.000 0.200 91 D C 2.231 178.553 176.300 0.036 0.000 0.978 91 D CA 1.365 55.377 54.000 0.019 0.000 0.833 91 D CB -0.421 40.396 40.800 0.029 0.000 0.961 91 D HN 0.435 nan 8.370 nan 0.000 0.470 92 A N 0.864 123.727 122.820 0.071 0.000 1.933 92 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 92 A C 2.544 180.214 177.584 0.144 0.000 1.175 92 A CA 1.053 53.183 52.037 0.154 0.000 0.628 92 A CB -0.688 18.426 19.000 0.190 0.000 0.814 92 A HN 0.129 nan 8.150 nan 0.000 0.444 93 V N -0.224 119.725 119.914 0.058 0.000 2.295 93 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 93 V C 3.057 179.011 176.094 -0.233 0.000 1.049 93 V CA 1.959 64.193 62.300 -0.110 0.000 1.024 93 V CB -1.178 30.556 31.823 -0.148 0.000 0.648 93 V HN 0.606 nan 8.190 nan 0.000 0.447 94 A N -1.424 121.305 122.820 -0.151 0.000 1.972 94 A HA -0.278 4.042 4.320 -0.001 0.000 0.219 94 A C 2.361 179.861 177.584 -0.140 0.000 1.169 94 A CA 2.024 53.966 52.037 -0.158 0.000 0.635 94 A CB -1.027 17.926 19.000 -0.080 0.000 0.810 94 A HN 0.619 nan 8.150 nan 0.000 0.446 95 c N -1.061 117.484 118.600 -0.091 0.000 2.475 95 c HA 0.273 4.843 4.570 -0.001 0.000 0.279 95 c C 3.134 177.112 174.090 -0.186 0.000 1.322 95 c CA 0.818 57.096 56.329 -0.085 0.000 1.734 95 c CB -1.228 41.283 42.510 0.002 0.000 2.005 95 c HN 0.675 nan 8.230 nan 0.000 0.495 96 A N 0.450 123.142 122.820 -0.213 0.000 1.933 96 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 96 A C 2.225 179.683 177.584 -0.210 0.000 1.175 96 A CA 1.772 53.651 52.037 -0.263 0.000 0.628 96 A CB -0.569 17.948 19.000 -0.804 0.000 0.814 96 A HN 0.744 nan 8.150 nan 0.000 0.444 97 K N -0.987 119.207 120.400 -0.342 0.000 2.057 97 K HA -0.175 4.145 4.320 -0.001 0.000 0.207 97 K C 2.348 178.919 176.600 -0.048 0.000 1.049 97 K CA 1.533 57.641 56.287 -0.298 0.000 0.931 97 K CB -0.137 31.986 32.500 -0.628 0.000 0.714 97 K HN 0.360 nan 8.250 nan 0.000 0.440 98 R N 1.319 121.750 120.500 -0.116 0.000 2.073 98 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 98 R C 1.920 178.099 176.300 -0.202 0.000 1.134 98 R CA 1.390 57.447 56.100 -0.072 0.000 0.952 98 R CB -0.791 29.487 30.300 -0.036 0.000 0.850 98 R HN -0.049 nan 8.270 nan 0.000 0.433 99 V N 0.881 120.476 119.914 -0.533 0.000 2.252 99 V HA -0.278 3.841 4.120 -0.001 0.000 0.249 99 V C 2.324 178.214 176.094 -0.340 0.000 1.056 99 V CA 2.045 63.776 62.300 -0.948 0.000 1.022 99 V CB -0.825 30.287 31.823 -1.185 0.000 0.641 99 V HN 0.464 nan 8.190 nan 0.000 0.445 100 V N -1.143 118.755 119.914 -0.026 0.000 3.026 100 V HA -0.149 3.970 4.120 -0.001 0.000 0.265 100 V C 2.190 178.322 176.094 0.064 0.000 1.121 100 V CA 1.611 63.976 62.300 0.108 0.000 1.142 100 V CB -1.155 30.837 31.823 0.282 0.000 0.730 100 V HN 0.464 nan 8.190 nan 0.000 0.503 101 R N 0.179 120.716 120.500 0.062 0.000 2.240 101 R HA 0.111 4.450 4.340 -0.001 0.000 0.203 101 R C 0.493 176.825 176.300 0.054 0.000 1.011 101 R CA 0.342 56.481 56.100 0.065 0.000 1.007 101 R CB -0.173 30.182 30.300 0.092 0.000 0.911 101 R HN 0.501 nan 8.270 nan 0.000 0.468 102 D N 0.328 120.768 120.400 0.068 0.000 2.361 102 D HA 0.026 4.665 4.640 -0.001 0.000 0.239 102 D C -1.466 174.851 176.300 0.028 0.000 1.200 102 D CA -1.570 52.481 54.000 0.085 0.000 0.915 102 D CB 0.700 41.617 40.800 0.195 0.000 1.170 102 D HN -0.221 nan 8.370 nan 0.000 0.444 103 P HA -0.204 nan 4.420 nan 0.000 0.216 103 P C 0.988 178.279 177.300 -0.015 0.000 1.157 103 P CA 1.724 64.820 63.100 -0.005 0.000 0.880 103 P CB 0.025 31.719 31.700 -0.010 0.000 0.791 104 Q N -0.627 119.161 119.800 -0.020 0.000 2.488 104 Q HA 0.068 4.407 4.340 -0.001 0.000 0.211 104 Q C 1.314 177.294 176.000 -0.033 0.000 0.967 104 Q CA 0.801 56.588 55.803 -0.027 0.000 0.926 104 Q CB -0.799 27.919 28.738 -0.032 0.000 0.992 104 Q HN 0.127 nan 8.270 nan 0.000 0.506 105 G N 2.114 110.894 108.800 -0.035 0.000 2.634 105 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.309 105 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.309 105 G C 0.503 175.381 174.900 -0.036 0.000 1.265 105 G CA 0.337 45.411 45.100 -0.043 0.000 0.998 105 G HN 0.511 nan 8.290 nan 0.000 0.551 106 I N 1.808 122.327 120.570 -0.084 0.000 3.010 106 I HA -0.052 4.117 4.170 -0.001 0.000 0.271 106 I C 2.738 178.894 176.117 0.064 0.000 1.293 106 I CA 1.227 62.487 61.300 -0.065 0.000 1.452 106 I CB -0.208 37.432 38.000 -0.600 0.000 1.082 106 I HN 0.456 nan 8.210 nan 0.000 0.484 107 R N 0.377 120.892 120.500 0.026 0.000 2.237 107 R HA -0.070 4.269 4.340 -0.001 0.000 0.219 107 R C 2.181 178.509 176.300 0.046 0.000 1.080 107 R CA 0.952 57.095 56.100 0.071 0.000 0.995 107 R CB -0.295 30.026 30.300 0.035 0.000 0.875 107 R HN 0.374 nan 8.270 nan 0.000 0.462 108 A N 0.445 123.233 122.820 -0.054 0.000 2.125 108 A HA -0.109 4.211 4.320 -0.001 0.000 0.219 108 A C 0.315 177.760 177.584 -0.232 0.000 1.156 108 A CA 0.553 52.445 52.037 -0.243 0.000 0.671 108 A CB -0.079 18.591 19.000 -0.550 0.000 0.794 108 A HN 0.314 nan 8.150 nan 0.000 0.459 109 W N -0.522 120.807 121.300 0.049 0.000 2.443 109 W HA 0.368 5.028 4.660 -0.000 0.000 0.303 109 W C 0.797 177.396 176.519 0.134 0.000 0.991 109 W CA -0.939 56.466 57.345 0.100 0.000 1.522 109 W CB 0.962 30.489 29.460 0.111 0.000 1.315 109 W HN -0.014 nan 8.180 nan 0.000 0.419 110 V N 4.050 124.130 119.914 0.277 0.000 2.490 110 V HA -0.285 3.834 4.120 -0.001 0.000 0.250 110 V C 2.102 178.304 176.094 0.179 0.000 1.061 110 V CA 2.889 65.306 62.300 0.194 0.000 1.064 110 V CB -0.227 31.664 31.823 0.114 0.000 0.670 110 V HN 0.532 nan 8.190 nan 0.000 0.461 111 A N -1.057 121.892 122.820 0.216 0.000 2.032 111 A HA -0.301 4.018 4.320 -0.001 0.000 0.221 111 A C 1.890 179.528 177.584 0.089 0.000 1.165 111 A CA 2.101 54.219 52.037 0.135 0.000 0.645 111 A CB -1.014 18.120 19.000 0.224 0.000 0.807 111 A HN 0.882 nan 8.150 nan 0.000 0.453 112 W N 0.465 121.780 121.300 0.025 0.000 2.379 112 W HA -0.155 4.505 4.660 -0.001 0.000 0.307 112 W C 2.432 178.902 176.519 -0.081 0.000 1.200 112 W CA 1.926 59.238 57.345 -0.054 0.000 1.297 112 W CB -0.249 29.173 29.460 -0.064 0.000 1.140 112 W HN 0.310 nan 8.180 nan 0.000 0.507 113 R N 0.331 120.885 120.500 0.090 0.000 2.083 113 R HA -0.221 4.119 4.340 -0.001 0.000 0.237 113 R C 1.815 177.951 176.300 -0.273 0.000 1.137 113 R CA 2.140 58.161 56.100 -0.133 0.000 0.951 113 R CB -0.688 29.639 30.300 0.044 0.000 0.851 113 R HN 0.175 nan 8.270 nan 0.000 0.434 114 N N -0.059 118.517 118.700 -0.206 0.000 2.216 114 N HA -0.087 4.652 4.740 -0.001 0.000 0.183 114 N C 1.351 176.624 175.510 -0.395 0.000 1.017 114 N CA 1.117 54.016 53.050 -0.251 0.000 0.861 114 N CB 0.009 38.382 38.487 -0.191 0.000 0.986 114 N HN 0.198 nan 8.380 nan 0.000 0.428 115 R N -1.159 119.032 120.500 -0.516 0.000 2.344 115 R HA 0.330 4.670 4.340 -0.001 0.000 0.209 115 R C 1.033 177.014 176.300 -0.532 0.000 0.886 115 R CA 0.148 55.819 56.100 -0.716 0.000 1.040 115 R CB -0.008 29.462 30.300 -1.384 0.000 1.114 115 R HN 0.262 nan 8.270 nan 0.000 0.547 116 c N -0.241 118.005 118.600 -0.591 0.000 2.878 116 c HA 0.221 4.790 4.570 -0.001 0.000 0.490 116 c C 1.229 174.841 174.090 -0.797 0.000 1.339 116 c CA -0.437 55.531 56.329 -0.603 0.000 2.353 116 c CB 0.186 42.320 42.510 -0.626 0.000 3.174 116 c HN 0.356 nan 8.230 nan 0.000 0.569 117 Q N 2.278 121.311 119.800 -1.279 0.000 2.286 117 Q HA 0.000 4.340 4.340 -0.001 0.000 0.290 117 Q C -0.210 175.494 176.000 -0.493 0.000 1.049 117 Q CA 0.766 55.893 55.803 -1.127 0.000 0.923 117 Q CB 0.217 28.183 28.738 -1.288 0.000 1.183 117 Q HN 0.563 nan 8.270 nan 0.000 0.383 118 N N 2.023 120.545 118.700 -0.297 0.000 2.741 118 N HA -0.196 4.543 4.740 -0.001 0.000 0.250 118 N C -1.294 174.139 175.510 -0.128 0.000 1.115 118 N CA 1.251 54.207 53.050 -0.156 0.000 0.724 118 N CB -0.822 37.583 38.487 -0.136 0.000 1.090 118 N HN 0.593 nan 8.380 nan 0.000 0.558 119 R N -0.310 120.112 120.500 -0.131 0.000 2.854 119 R HA 0.341 4.681 4.340 -0.001 0.000 0.271 119 R C -0.667 175.624 176.300 -0.015 0.000 0.994 119 R CA -0.892 55.164 56.100 -0.073 0.000 0.945 119 R CB 1.182 31.433 30.300 -0.082 0.000 1.194 119 R HN -0.097 nan 8.270 nan 0.000 0.476 120 D N 1.510 121.919 120.400 0.015 0.000 2.358 120 D HA 0.040 4.680 4.640 -0.001 0.000 0.258 120 D C 0.687 177.052 176.300 0.108 0.000 1.223 120 D CA -0.021 54.008 54.000 0.048 0.000 0.886 120 D CB 1.310 42.133 40.800 0.038 0.000 1.120 120 D HN 0.375 nan 8.370 nan 0.000 0.482 121 V N 2.417 122.416 119.914 0.142 0.000 3.578 121 V HA 0.227 4.347 4.120 -0.001 0.000 0.290 121 V C 2.000 178.273 176.094 0.299 0.000 1.376 121 V CA -0.103 62.368 62.300 0.285 0.000 1.083 121 V CB -0.139 31.805 31.823 0.202 0.000 0.911 121 V HN 0.350 nan 8.190 nan 0.000 0.433 122 R N 2.751 123.351 120.500 0.167 0.000 2.127 122 R HA -0.224 4.116 4.340 -0.001 0.000 0.238 122 R C 2.236 178.607 176.300 0.117 0.000 1.134 122 R CA 2.416 58.593 56.100 0.129 0.000 0.975 122 R CB -0.724 29.623 30.300 0.077 0.000 0.865 122 R HN 0.823 nan 8.270 nan 0.000 0.447 123 Q N -1.596 118.247 119.800 0.071 0.000 2.297 123 Q HA -0.221 4.118 4.340 -0.001 0.000 0.208 123 Q C 1.222 177.182 176.000 -0.068 0.000 0.981 123 Q CA 1.736 57.516 55.803 -0.039 0.000 0.876 123 Q CB -0.548 28.099 28.738 -0.152 0.000 0.921 123 Q HN 0.489 nan 8.270 nan 0.000 0.446 124 Y N 0.839 121.191 120.300 0.087 0.000 2.373 124 Y HA -0.076 4.473 4.550 -0.001 0.000 0.293 124 Y C 2.180 178.126 175.900 0.077 0.000 1.129 124 Y CA 1.159 59.323 58.100 0.107 0.000 1.226 124 Y CB 0.457 39.003 38.460 0.143 0.000 1.000 124 Y HN 0.247 nan 8.280 nan 0.000 0.549 125 V N -3.346 116.685 119.914 0.196 0.000 3.605 125 V HA 0.169 4.288 4.120 -0.001 0.000 0.284 125 V C 0.462 176.600 176.094 0.074 0.000 1.386 125 V CA -0.326 62.047 62.300 0.121 0.000 1.053 125 V CB -0.328 31.564 31.823 0.116 0.000 0.857 125 V HN -0.005 nan 8.190 nan 0.000 0.436 126 Q N 2.206 122.044 119.800 0.063 0.000 2.283 126 Q HA 0.404 4.743 4.340 -0.001 0.000 0.301 126 Q C 1.344 177.362 176.000 0.029 0.000 1.063 126 Q CA 1.769 57.595 55.803 0.039 0.000 0.952 126 Q CB 0.205 28.958 28.738 0.025 0.000 1.166 126 Q HN 1.236 nan 8.270 nan 0.000 0.381 127 G N 2.398 111.213 108.800 0.025 0.000 2.168 127 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.263 127 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.263 127 G C 0.678 175.590 174.900 0.021 0.000 0.977 127 G CA 0.328 45.440 45.100 0.020 0.000 0.659 127 G HN 0.714 nan 8.290 nan 0.000 0.533 128 c N 0.426 119.042 118.600 0.026 0.000 2.696 128 c HA 0.550 5.120 4.570 -0.001 0.000 0.264 128 c C 2.256 176.358 174.090 0.019 0.000 1.288 128 c CA 0.452 56.795 56.329 0.023 0.000 1.717 128 c CB -0.830 41.696 42.510 0.026 0.000 1.893 128 c HN 2.046 nan 8.230 nan 0.000 0.577 129 G N 1.671 110.484 108.800 0.020 0.000 2.273 129 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.280 129 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.280 129 G C -0.001 174.910 174.900 0.018 0.000 1.047 129 G CA 0.653 45.763 45.100 0.018 0.000 0.869 129 G HN 0.905 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 130 V CA 0.000 62.315 62.300 0.024 0.000 1.235 130 V CB 0.000 31.837 31.823 0.024 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556