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_A 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 0.000 176.601 176.600 0.002 0.000 0.988 1 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 1 K CB 0.000 32.401 32.500 -0.165 0.000 1.064 2 V N 5.041 124.944 119.914 -0.019 0.000 2.311 2 V HA 0.406 4.531 4.120 0.009 0.000 0.275 2 V C -0.302 175.825 176.094 0.055 0.000 1.022 2 V CA -0.583 61.763 62.300 0.077 0.000 0.830 2 V CB 0.149 32.011 31.823 0.064 0.000 1.012 2 V HN 0.549 nan 8.190 nan 0.000 0.452 3 F N 2.545 122.503 119.950 0.014 0.000 2.450 3 F HA 0.262 4.794 4.527 0.008 0.000 0.339 3 F C 1.127 176.884 175.800 -0.072 0.000 1.146 3 F CA -0.084 57.885 58.000 -0.053 0.000 1.267 3 F CB 0.558 39.480 39.000 -0.129 0.000 1.178 3 F HN 0.467 nan 8.300 nan 0.000 0.585 4 E N 1.392 121.642 120.200 0.084 0.000 2.313 4 E HA 0.211 4.566 4.350 0.009 0.000 0.272 4 E C 0.972 177.495 176.600 -0.127 0.000 1.038 4 E CA -0.561 55.841 56.400 0.003 0.000 0.863 4 E CB 1.139 30.836 29.700 -0.005 0.000 1.060 4 E HN 0.501 nan 8.360 nan 0.000 0.402 5 R N 1.666 122.037 120.500 -0.214 0.000 2.136 5 R HA -0.257 4.089 4.340 0.009 0.000 0.242 5 R C 1.631 177.805 176.300 -0.211 0.000 1.131 5 R CA 2.438 58.318 56.100 -0.366 0.000 0.937 5 R CB -0.454 29.783 30.300 -0.106 0.000 0.863 5 R HN 0.695 nan 8.270 nan 0.000 0.435 6 c N 0.226 118.775 118.600 -0.085 0.000 2.432 6 c HA -0.013 4.562 4.570 0.009 0.000 0.280 6 c C 2.467 176.542 174.090 -0.026 0.000 1.353 6 c CA 0.509 56.812 56.329 -0.043 0.000 1.766 6 c CB -0.849 41.651 42.510 -0.016 0.000 1.924 6 c HN 0.645 nan 8.230 nan 0.000 0.509 7 E N 0.849 121.047 120.200 -0.003 0.000 2.051 7 E HA -0.232 4.123 4.350 0.009 0.000 0.192 7 E C 2.067 178.727 176.600 0.101 0.000 0.991 7 E CA 1.116 57.559 56.400 0.072 0.000 0.799 7 E CB -0.155 29.619 29.700 0.123 0.000 0.748 7 E HN 0.529 nan 8.360 nan 0.000 0.449 8 L N 0.901 122.131 121.223 0.012 0.000 2.027 8 L HA -0.040 4.306 4.340 0.009 0.000 0.206 8 L C 2.318 179.081 176.870 -0.177 0.000 1.074 8 L CA 2.161 56.851 54.840 -0.252 0.000 0.745 8 L CB -0.767 40.962 42.059 -0.550 0.000 0.898 8 L HN 0.159 nan 8.230 nan 0.000 0.433 9 A N -0.240 122.507 122.820 -0.123 0.000 1.917 9 A HA -0.262 4.064 4.320 0.009 0.000 0.219 9 A C 2.435 180.000 177.584 -0.030 0.000 1.182 9 A CA 2.053 54.059 52.037 -0.052 0.000 0.633 9 A CB -0.617 18.372 19.000 -0.019 0.000 0.819 9 A HN 0.533 nan 8.150 nan 0.000 0.448 10 R N -1.189 119.299 120.500 -0.021 0.000 2.081 10 R HA -0.090 4.256 4.340 0.009 0.000 0.235 10 R C 2.349 178.641 176.300 -0.013 0.000 1.131 10 R CA 1.820 57.916 56.100 -0.006 0.000 0.960 10 R CB -0.791 29.513 30.300 0.007 0.000 0.856 10 R HN 0.563 nan 8.270 nan 0.000 0.436 11 T N 1.867 116.410 114.554 -0.019 0.000 2.674 11 T HA -0.101 4.255 4.350 0.009 0.000 0.265 11 T C 1.934 176.594 174.700 -0.066 0.000 1.039 11 T CA 1.166 63.251 62.100 -0.026 0.000 1.150 11 T CB -0.223 68.636 68.868 -0.015 0.000 0.864 11 T HN 0.128 nan 8.240 nan 0.000 0.427 12 L N 0.680 121.843 121.223 -0.100 0.000 2.079 12 L HA -0.119 4.226 4.340 0.009 0.000 0.210 12 L C 2.715 179.527 176.870 -0.096 0.000 1.081 12 L CA 1.405 56.169 54.840 -0.125 0.000 0.752 12 L CB -0.559 41.426 42.059 -0.124 0.000 0.896 12 L HN 0.241 nan 8.230 nan 0.000 0.433 13 K N 0.697 121.068 120.400 -0.048 0.000 2.002 13 K HA -0.246 4.080 4.320 0.009 0.000 0.209 13 K C 2.351 178.936 176.600 -0.024 0.000 1.048 13 K CA 1.563 57.838 56.287 -0.020 0.000 0.930 13 K CB -0.065 32.435 32.500 0.001 0.000 0.714 13 K HN 0.084 nan 8.250 nan 0.000 0.438 14 R N 0.615 121.100 120.500 -0.025 0.000 2.105 14 R HA -0.094 4.251 4.340 0.009 0.000 0.239 14 R C 1.677 177.957 176.300 -0.033 0.000 1.135 14 R CA 1.401 57.489 56.100 -0.020 0.000 0.967 14 R CB -0.169 30.122 30.300 -0.014 0.000 0.861 14 R HN 0.229 nan 8.270 nan 0.000 0.442 15 L N 0.390 121.577 121.223 -0.060 0.000 2.645 15 L HA 0.230 4.575 4.340 0.009 0.000 0.234 15 L C 0.763 177.571 176.870 -0.104 0.000 1.165 15 L CA 0.315 55.104 54.840 -0.085 0.000 0.944 15 L CB 0.253 42.247 42.059 -0.109 0.000 1.149 15 L HN 0.560 nan 8.230 nan 0.000 0.446 16 G N 0.141 108.902 108.800 -0.065 0.000 2.273 16 G HA2 -0.300 3.665 3.960 0.009 0.000 0.280 16 G HA3 -0.300 3.665 3.960 0.009 0.000 0.280 16 G C 0.833 175.714 174.900 -0.032 0.000 1.047 16 G CA 0.235 45.322 45.100 -0.022 0.000 0.869 16 G HN 0.232 nan 8.290 nan 0.000 0.502 17 M N -0.267 119.248 119.600 -0.141 0.000 2.506 17 M HA 0.089 4.575 4.480 0.009 0.000 0.260 17 M C 0.969 177.306 176.300 0.061 0.000 1.104 17 M CA 0.316 55.458 55.300 -0.264 0.000 1.112 17 M CB -0.296 31.900 32.600 -0.673 0.000 1.401 17 M HN 0.320 nan 8.290 nan 0.000 0.473 18 D N 1.057 121.512 120.400 0.091 0.000 2.349 18 D HA 0.295 4.940 4.640 0.009 0.000 0.266 18 D C 1.173 177.576 176.300 0.172 0.000 1.293 18 D CA 1.338 55.437 54.000 0.164 0.000 0.926 18 D CB 0.188 41.049 40.800 0.101 0.000 1.090 18 D HN 0.543 nan 8.370 nan 0.000 0.502 19 G N 3.559 112.488 108.800 0.216 0.000 2.176 19 G HA2 -0.329 3.637 3.960 0.009 0.000 0.253 19 G HA3 -0.329 3.637 3.960 0.009 0.000 0.253 19 G C 0.266 175.264 174.900 0.162 0.000 0.979 19 G CA 0.120 45.307 45.100 0.145 0.000 0.641 19 G HN 0.594 nan 8.290 nan 0.000 0.530 20 Y N 2.155 122.560 120.300 0.174 0.000 2.650 20 Y HA 0.350 4.902 4.550 0.004 0.000 0.331 20 Y C 1.592 177.584 175.900 0.154 0.000 1.165 20 Y CA 0.756 58.943 58.100 0.146 0.000 1.473 20 Y CB 0.304 38.833 38.460 0.115 0.000 1.224 20 Y HN 0.350 nan 8.280 nan 0.000 0.533 21 R N 4.126 124.452 120.500 -0.291 0.000 3.758 21 R HA -0.215 4.130 4.340 0.009 0.000 0.299 21 R C 0.902 177.173 176.300 -0.047 0.000 1.182 21 R CA 1.047 57.058 56.100 -0.147 0.000 0.809 21 R CB -1.774 28.546 30.300 0.033 0.000 1.249 21 R HN 1.502 nan 8.270 nan 0.000 0.497 22 G N -0.416 108.365 108.800 -0.031 0.000 2.162 22 G HA2 -0.315 3.650 3.960 0.009 0.000 0.260 22 G HA3 -0.315 3.650 3.960 0.009 0.000 0.260 22 G C 0.282 175.165 174.900 -0.028 0.000 0.976 22 G CA 0.368 45.455 45.100 -0.023 0.000 0.655 22 G HN 0.404 nan 8.290 nan 0.000 0.533 23 I N 2.485 123.047 120.570 -0.015 0.000 2.325 23 I HA 0.367 4.543 4.170 0.009 0.000 0.291 23 I C 1.282 177.382 176.117 -0.028 0.000 1.019 23 I CA -0.173 61.019 61.300 -0.180 0.000 1.302 23 I CB 1.373 39.013 38.000 -0.601 0.000 1.401 23 I HN 0.335 nan 8.210 nan 0.000 0.485 24 S N 5.682 121.353 115.700 -0.050 0.000 2.579 24 S HA 0.057 4.533 4.470 0.009 0.000 0.275 24 S C 0.925 175.616 174.600 0.152 0.000 1.345 24 S CA -0.672 57.566 58.200 0.064 0.000 1.031 24 S CB 1.190 64.421 63.200 0.051 0.000 0.892 24 S HN 0.620 nan 8.310 nan 0.000 0.529 25 L N 2.546 123.903 121.223 0.223 0.000 2.079 25 L HA 0.019 4.365 4.340 0.009 0.000 0.210 25 L C 2.590 179.600 176.870 0.233 0.000 1.081 25 L CA 2.331 57.340 54.840 0.283 0.000 0.752 25 L CB -1.563 40.601 42.059 0.174 0.000 0.896 25 L HN 0.963 nan 8.230 nan 0.000 0.433 26 A N -0.585 122.339 122.820 0.173 0.000 1.908 26 A HA -0.241 4.084 4.320 0.009 0.000 0.218 26 A C 2.170 179.858 177.584 0.173 0.000 1.181 26 A CA 1.922 54.076 52.037 0.195 0.000 0.627 26 A CB -0.765 18.345 19.000 0.182 0.000 0.818 26 A HN 0.611 nan 8.150 nan 0.000 0.445 27 N N -1.038 117.717 118.700 0.092 0.000 2.084 27 N HA -0.178 4.568 4.740 0.009 0.000 0.190 27 N C 1.645 177.137 175.510 -0.030 0.000 1.030 27 N CA 1.463 54.540 53.050 0.046 0.000 0.849 27 N CB -0.442 37.991 38.487 -0.091 0.000 1.012 27 N HN 0.767 nan 8.380 nan 0.000 0.423 28 W N 1.215 122.499 121.300 -0.027 0.000 2.338 28 W HA -0.046 4.618 4.660 0.006 0.000 0.304 28 W C 2.438 178.958 176.519 0.002 0.000 1.212 28 W CA 0.333 57.623 57.345 -0.091 0.000 1.264 28 W CB -0.119 29.283 29.460 -0.097 0.000 1.142 28 W HN 0.035 nan 8.180 nan 0.000 0.512 29 M N -1.029 118.733 119.600 0.270 0.000 2.132 29 M HA -0.180 4.305 4.480 0.009 0.000 0.263 29 M C 2.223 178.556 176.300 0.055 0.000 1.065 29 M CA 1.188 56.617 55.300 0.215 0.000 1.122 29 M CB -1.940 30.805 32.600 0.241 0.000 1.365 29 M HN 0.193 nan 8.290 nan 0.000 0.411 30 c N 0.958 119.459 118.600 -0.166 0.000 2.413 30 c HA -0.178 4.398 4.570 0.009 0.000 0.276 30 c C 2.881 176.921 174.090 -0.083 0.000 1.236 30 c CA 0.997 56.980 56.329 -0.577 0.000 1.735 30 c CB -1.274 40.993 42.510 -0.404 0.000 2.031 30 c HN 0.576 nan 8.230 nan 0.000 0.474 31 L N 1.236 122.524 121.223 0.108 0.000 1.989 31 L HA -0.092 4.253 4.340 0.009 0.000 0.211 31 L C 2.752 179.690 176.870 0.113 0.000 1.071 31 L CA 2.236 57.174 54.840 0.164 0.000 0.749 31 L CB -0.600 41.461 42.059 0.003 0.000 0.890 31 L HN 0.414 nan 8.230 nan 0.000 0.431 32 A N -0.442 122.447 122.820 0.115 0.000 1.902 32 A HA -0.230 4.096 4.320 0.009 0.000 0.217 32 A C 2.403 179.913 177.584 -0.123 0.000 1.181 32 A CA 1.788 53.857 52.037 0.053 0.000 0.623 32 A CB -0.615 18.441 19.000 0.093 0.000 0.818 32 A HN 0.418 nan 8.150 nan 0.000 0.443 33 K N -0.858 119.366 120.400 -0.293 0.000 2.032 33 K HA -0.196 4.130 4.320 0.009 0.000 0.209 33 K C 1.799 178.024 176.600 -0.625 0.000 1.048 33 K CA 1.833 57.605 56.287 -0.857 0.000 0.927 33 K CB -0.371 31.632 32.500 -0.829 0.000 0.712 33 K HN 0.705 nan 8.250 nan 0.000 0.441 34 W N 1.429 122.615 121.300 -0.191 0.000 2.518 34 W HA -0.007 4.658 4.660 0.008 0.000 0.273 34 W C 2.275 178.776 176.519 -0.030 0.000 1.247 34 W CA -0.042 57.247 57.345 -0.093 0.000 1.288 34 W CB 0.135 29.551 29.460 -0.074 0.000 1.107 34 W HN 0.114 nan 8.180 nan 0.000 0.586 35 E N -0.182 120.130 120.200 0.188 0.000 2.046 35 E HA -0.129 4.227 4.350 0.009 0.000 0.190 35 E C 1.952 178.609 176.600 0.096 0.000 0.982 35 E CA 1.876 58.390 56.400 0.189 0.000 0.800 35 E CB -0.478 29.373 29.700 0.251 0.000 0.756 35 E HN 0.316 nan 8.360 nan 0.000 0.449 36 S N -2.249 113.452 115.700 0.000 0.000 2.787 36 S HA 0.318 4.794 4.470 0.009 0.000 0.255 36 S C 1.192 175.730 174.600 -0.103 0.000 1.051 36 S CA 0.486 58.670 58.200 -0.026 0.000 1.124 36 S CB 0.954 64.148 63.200 -0.010 0.000 1.104 36 S HN 0.243 nan 8.310 nan 0.000 0.623 37 G N 1.461 110.109 108.800 -0.253 0.000 2.246 37 G HA2 -0.298 3.668 3.960 0.009 0.000 0.273 37 G HA3 -0.298 3.668 3.960 0.009 0.000 0.273 37 G C 0.192 174.947 174.900 -0.242 0.000 1.055 37 G CA 0.029 44.898 45.100 -0.385 0.000 0.851 37 G HN 0.942 nan 8.290 nan 0.000 0.500 38 Y N -3.016 117.241 120.300 -0.073 0.000 3.589 38 Y HA -0.198 4.360 4.550 0.012 0.000 0.218 38 Y C 0.830 176.752 175.900 0.038 0.000 1.234 38 Y CA 0.453 58.521 58.100 -0.054 0.000 1.576 38 Y CB -2.199 36.263 38.460 0.004 0.000 1.487 38 Y HN 0.654 nan 8.280 nan 0.000 0.616 39 N N 0.697 119.464 118.700 0.111 0.000 2.444 39 N HA 0.250 4.995 4.740 0.009 0.000 0.262 39 N C 1.034 176.594 175.510 0.084 0.000 0.974 39 N CA 0.357 53.470 53.050 0.104 0.000 0.933 39 N CB 1.243 39.761 38.487 0.053 0.000 1.137 39 N HN 0.263 nan 8.380 nan 0.000 0.498 40 T N 0.994 115.623 114.554 0.125 0.000 3.035 40 T HA 0.037 4.393 4.350 0.009 0.000 0.268 40 T C 1.162 175.918 174.700 0.093 0.000 1.109 40 T CA 0.780 62.943 62.100 0.105 0.000 1.119 40 T CB 0.090 69.051 68.868 0.155 0.000 0.900 40 T HN 0.307 nan 8.240 nan 0.000 0.503 41 R N 1.248 121.795 120.500 0.078 0.000 2.300 41 R HA 0.481 4.827 4.340 0.009 0.000 0.199 41 R C 1.095 177.435 176.300 0.066 0.000 0.920 41 R CA 0.286 56.430 56.100 0.073 0.000 1.046 41 R CB -0.621 29.711 30.300 0.053 0.000 0.984 41 R HN 0.548 nan 8.270 nan 0.000 0.493 42 A N 1.975 124.830 122.820 0.059 0.000 2.546 42 A HA 0.207 4.532 4.320 0.009 0.000 0.243 42 A C 0.426 178.028 177.584 0.029 0.000 1.063 42 A CA 0.515 52.577 52.037 0.041 0.000 0.757 42 A CB -0.010 19.015 19.000 0.042 0.000 0.991 42 A HN 0.312 nan 8.150 nan 0.000 0.503 43 T N -0.158 114.390 114.554 -0.010 0.000 2.916 43 T HA 0.606 4.961 4.350 0.009 0.000 0.305 43 T C -0.949 173.718 174.700 -0.055 0.000 1.119 43 T CA -0.885 61.155 62.100 -0.100 0.000 1.008 43 T CB 1.573 70.341 68.868 -0.167 0.000 1.129 43 T HN 0.727 nan 8.240 nan 0.000 0.480 44 N N 1.022 119.674 118.700 -0.079 0.000 2.480 44 N HA 0.378 5.124 4.740 0.009 0.000 0.289 44 N C -1.888 173.631 175.510 0.015 0.000 1.073 44 N CA -0.700 52.346 53.050 -0.008 0.000 0.885 44 N CB 1.238 39.732 38.487 0.011 0.000 1.421 44 N HN 0.759 nan 8.380 nan 0.000 0.503 45 Y N 3.261 123.521 120.300 -0.066 0.000 2.316 45 Y HA 0.461 5.016 4.550 0.009 0.000 0.331 45 Y C -0.582 175.306 175.900 -0.020 0.000 1.083 45 Y CA -0.759 57.310 58.100 -0.052 0.000 1.206 45 Y CB 0.759 39.196 38.460 -0.038 0.000 1.195 45 Y HN 0.484 nan 8.280 nan 0.000 0.497 46 N N 5.973 124.256 118.700 -0.696 0.000 2.801 46 N HA 0.239 4.984 4.740 0.009 0.000 0.235 46 N C 0.560 175.470 175.510 -1.001 0.000 1.069 46 N CA 0.336 53.037 53.050 -0.581 0.000 0.946 46 N CB 1.513 39.849 38.487 -0.253 0.000 1.212 46 N HN 0.870 nan 8.380 nan 0.000 0.509 47 A N 1.432 123.662 122.820 -0.983 0.000 2.024 47 A HA -0.070 4.255 4.320 0.009 0.000 0.220 47 A C 1.502 178.940 177.584 -0.243 0.000 1.164 47 A CA 1.438 53.109 52.037 -0.610 0.000 0.643 47 A CB -0.213 18.707 19.000 -0.134 0.000 0.806 47 A HN 0.505 nan 8.150 nan 0.000 0.451 48 G N -0.525 108.149 108.800 -0.210 0.000 3.860 48 G HA2 0.425 4.391 3.960 0.009 0.000 0.269 48 G HA3 0.425 4.391 3.960 0.009 0.000 0.269 48 G C 0.131 174.976 174.900 -0.093 0.000 1.112 48 G CA 0.758 45.797 45.100 -0.101 0.000 1.674 48 G HN 0.555 nan 8.290 nan 0.000 0.628 49 D N -0.314 120.033 120.400 -0.087 0.000 4.267 49 D HA -0.152 4.494 4.640 0.009 0.000 0.255 49 D C 0.874 177.166 176.300 -0.014 0.000 0.411 49 D CA -0.195 53.775 54.000 -0.050 0.000 0.675 49 D CB -1.051 39.721 40.800 -0.046 0.000 1.609 49 D HN 0.264 nan 8.370 nan 0.000 0.108 50 R N 0.381 120.879 120.500 -0.004 0.000 3.770 50 R HA -0.160 4.185 4.340 0.009 0.000 0.305 50 R C -0.422 176.020 176.300 0.237 0.000 1.184 50 R CA 1.187 57.433 56.100 0.243 0.000 0.823 50 R CB -2.155 28.250 30.300 0.176 0.000 1.285 50 R HN 0.618 nan 8.270 nan 0.000 0.499 51 S N -1.921 113.843 115.700 0.106 0.000 2.681 51 S HA 0.803 5.278 4.470 0.009 0.000 0.299 51 S C -0.101 174.593 174.600 0.156 0.000 1.113 51 S CA -0.391 57.878 58.200 0.115 0.000 1.013 51 S CB 2.630 65.857 63.200 0.046 0.000 1.076 51 S HN 0.109 nan 8.310 nan 0.000 0.534 52 T N 1.637 116.291 114.554 0.167 0.000 2.916 52 T HA 0.470 4.826 4.350 0.009 0.000 0.298 52 T C -1.843 172.846 174.700 -0.019 0.000 1.031 52 T CA -0.758 61.355 62.100 0.022 0.000 0.993 52 T CB 1.429 70.200 68.868 -0.162 0.000 1.045 52 T HN 0.644 nan 8.240 nan 0.000 0.454 53 D N 1.952 122.279 120.400 -0.121 0.000 2.232 53 D HA 0.395 5.040 4.640 0.009 0.000 0.242 53 D C -0.872 175.361 176.300 -0.112 0.000 1.093 53 D CA -0.033 53.986 54.000 0.032 0.000 0.845 53 D CB 1.179 42.028 40.800 0.081 0.000 1.124 53 D HN 0.414 nan 8.370 nan 0.000 0.467 54 Y N 0.345 120.739 120.300 0.156 0.000 2.446 54 Y HA 0.496 5.051 4.550 0.008 0.000 0.345 54 Y C 1.188 177.171 175.900 0.138 0.000 0.984 54 Y CA -0.339 57.842 58.100 0.134 0.000 1.058 54 Y CB 2.122 40.657 38.460 0.124 0.000 1.220 54 Y HN 0.644 nan 8.280 nan 0.000 0.455 55 G N 1.899 110.848 108.800 0.248 0.000 2.698 55 G HA2 -0.317 3.649 3.960 0.009 0.000 0.233 55 G HA3 -0.317 3.649 3.960 0.009 0.000 0.233 55 G C 0.752 175.702 174.900 0.083 0.000 1.352 55 G CA 0.029 45.225 45.100 0.160 0.000 0.879 55 G HN 0.895 nan 8.290 nan 0.000 0.567 56 I N -0.996 119.546 120.570 -0.048 0.000 2.315 56 I HA -0.091 4.084 4.170 0.009 0.000 0.251 56 I C 2.036 177.973 176.117 -0.300 0.000 1.125 56 I CA 2.102 63.245 61.300 -0.261 0.000 1.392 56 I CB -0.145 37.535 38.000 -0.533 0.000 1.065 56 I HN 0.388 nan 8.210 nan 0.000 0.424 57 F N 0.415 120.448 119.950 0.139 0.000 2.695 57 F HA 0.219 4.750 4.527 0.006 0.000 0.303 57 F C 0.755 176.798 175.800 0.405 0.000 1.091 57 F CA -0.428 57.707 58.000 0.226 0.000 1.300 57 F CB -0.177 38.956 39.000 0.222 0.000 1.071 57 F HN -0.016 nan 8.300 nan 0.000 0.578 58 Q N 1.242 121.281 119.800 0.399 0.000 2.443 58 Q HA -0.199 4.146 4.340 0.009 0.000 0.337 58 Q C -0.273 175.939 176.000 0.354 0.000 1.401 58 Q CA 0.514 56.517 55.803 0.333 0.000 0.943 58 Q CB -1.605 27.312 28.738 0.297 0.000 1.177 58 Q HN 0.282 nan 8.270 nan 0.000 0.394 59 I N 1.190 121.985 120.570 0.375 0.000 2.471 59 I HA 0.060 4.236 4.170 0.009 0.000 0.286 59 I C 1.291 177.640 176.117 0.387 0.000 1.079 59 I CA 0.134 61.621 61.300 0.311 0.000 1.398 59 I CB 0.537 38.700 38.000 0.271 0.000 1.403 59 I HN 0.214 nan 8.210 nan 0.000 0.530 60 N N 3.947 122.895 118.700 0.414 0.000 2.488 60 N HA -0.003 4.742 4.740 0.009 0.000 0.274 60 N C 1.106 176.832 175.510 0.360 0.000 1.111 60 N CA -0.031 53.245 53.050 0.377 0.000 0.974 60 N CB 1.218 39.899 38.487 0.323 0.000 1.089 60 N HN 0.650 nan 8.380 nan 0.000 0.465 61 S N 3.625 119.508 115.700 0.306 0.000 2.447 61 S HA -0.134 4.342 4.470 0.009 0.000 0.233 61 S C 1.784 176.380 174.600 -0.006 0.000 1.006 61 S CA 0.489 58.806 58.200 0.194 0.000 0.957 61 S CB -0.038 63.327 63.200 0.276 0.000 0.773 61 S HN 0.689 nan 8.310 nan 0.000 0.507 62 R N -0.121 120.326 120.500 -0.090 0.000 2.105 62 R HA -0.070 4.275 4.340 0.009 0.000 0.239 62 R C 1.205 177.020 176.300 -0.808 0.000 1.135 62 R CA 1.837 57.675 56.100 -0.437 0.000 0.967 62 R CB -0.233 29.768 30.300 -0.498 0.000 0.861 62 R HN 0.618 nan 8.270 nan 0.000 0.442 63 Y N -3.732 116.355 120.300 -0.356 0.000 2.526 63 Y HA 0.146 4.701 4.550 0.009 0.000 0.265 63 Y C 1.022 176.465 175.900 -0.762 0.000 1.092 63 Y CA -0.179 57.486 58.100 -0.724 0.000 1.277 63 Y CB 0.184 37.785 38.460 -1.432 0.000 1.228 63 Y HN 0.041 nan 8.280 nan 0.000 0.507 64 W N -0.721 120.630 121.300 0.084 0.000 2.915 64 W HA 0.318 4.985 4.660 0.012 0.000 0.276 64 W C 0.342 176.837 176.519 -0.040 0.000 1.215 64 W CA -0.152 57.200 57.345 0.012 0.000 1.514 64 W CB 0.462 29.942 29.460 0.033 0.000 1.017 64 W HN -0.037 nan 8.180 nan 0.000 0.598 65 c N -0.737 117.945 118.600 0.136 0.000 3.171 65 c HA 0.634 5.210 4.570 0.009 0.000 0.308 65 c C -0.599 173.472 174.090 -0.031 0.000 1.334 65 c CA -1.328 55.019 56.329 0.030 0.000 1.473 65 c CB 1.032 43.539 42.510 -0.004 0.000 1.866 65 c HN 0.128 nan 8.230 nan 0.000 0.465 66 N N 1.039 119.708 118.700 -0.052 0.000 2.422 66 N HA 0.425 5.171 4.740 0.009 0.000 0.266 66 N C 0.095 175.559 175.510 -0.076 0.000 1.007 66 N CA -0.060 52.959 53.050 -0.051 0.000 0.941 66 N CB 1.045 39.514 38.487 -0.030 0.000 1.115 66 N HN 0.884 nan 8.380 nan 0.000 0.492 67 D N 2.178 122.549 120.400 -0.048 0.000 2.469 67 D HA 0.174 4.819 4.640 0.009 0.000 0.213 67 D C 1.101 177.406 176.300 0.008 0.000 1.135 67 D CA 0.303 54.285 54.000 -0.030 0.000 0.834 67 D CB -0.430 40.393 40.800 0.038 0.000 1.009 67 D HN 0.683 nan 8.370 nan 0.000 0.507 68 G N 1.619 110.418 108.800 -0.002 0.000 2.196 68 G HA2 -0.405 3.561 3.960 0.009 0.000 0.268 68 G HA3 -0.405 3.561 3.960 0.009 0.000 0.268 68 G C 0.756 175.662 174.900 0.009 0.000 0.975 68 G CA 1.101 46.202 45.100 0.001 0.000 0.648 68 G HN 0.579 nan 8.290 nan 0.000 0.538 69 K N -0.450 119.965 120.400 0.025 0.000 2.564 69 K HA 0.436 4.761 4.320 0.009 0.000 0.201 69 K C 0.070 176.695 176.600 0.041 0.000 1.086 69 K CA 0.201 56.505 56.287 0.029 0.000 1.062 69 K CB 0.365 32.881 32.500 0.027 0.000 0.849 69 K HN 0.149 nan 8.250 nan 0.000 0.529 70 T N 3.618 118.192 114.554 0.033 0.000 2.770 70 T HA 0.361 4.717 4.350 0.009 0.000 0.297 70 T C -2.683 172.005 174.700 -0.019 0.000 0.997 70 T CA -1.769 60.345 62.100 0.024 0.000 0.949 70 T CB 1.144 70.025 68.868 0.020 0.000 0.941 70 T HN -0.052 nan 8.240 nan 0.000 0.457 71 P HA 0.273 nan 4.420 nan 0.000 0.267 71 P C 1.051 178.313 177.300 -0.064 0.000 1.205 71 P CA 0.394 63.476 63.100 -0.029 0.000 0.765 71 P CB 0.337 32.029 31.700 -0.013 0.000 0.828 72 G N 1.975 110.733 108.800 -0.070 0.000 2.203 72 G HA2 -0.165 3.801 3.960 0.009 0.000 0.263 72 G HA3 -0.165 3.801 3.960 0.009 0.000 0.263 72 G C 0.499 175.306 174.900 -0.156 0.000 1.012 72 G CA 0.102 45.145 45.100 -0.094 0.000 0.749 72 G HN 0.859 nan 8.290 nan 0.000 0.512 73 A N -1.162 121.560 122.820 -0.165 0.000 2.313 73 A HA 0.868 5.193 4.320 0.009 0.000 0.261 73 A C 0.884 178.343 177.584 -0.208 0.000 1.090 73 A CA 0.405 52.294 52.037 -0.246 0.000 0.807 73 A CB 0.984 19.876 19.000 -0.181 0.000 1.055 73 A HN 1.909 nan 8.150 nan 0.000 0.492 74 V N -1.396 118.362 119.914 -0.260 0.000 3.181 74 V HA 0.816 4.941 4.120 0.009 0.000 0.314 74 V C -0.435 175.554 176.094 -0.174 0.000 1.173 74 V CA -0.753 61.437 62.300 -0.185 0.000 1.052 74 V CB 2.089 33.817 31.823 -0.160 0.000 1.123 74 V HN 0.873 nan 8.190 nan 0.000 0.454 75 N N 0.077 118.691 118.700 -0.142 0.000 2.726 75 N HA 0.518 5.264 4.740 0.009 0.000 0.253 75 N C 0.393 175.732 175.510 -0.286 0.000 1.530 75 N CA 0.257 53.223 53.050 -0.139 0.000 0.772 75 N CB 1.005 39.446 38.487 -0.078 0.000 1.220 75 N HN 1.043 nan 8.380 nan 0.000 0.508 76 A N 0.024 122.718 122.820 -0.210 0.000 2.067 76 A HA -0.036 4.290 4.320 0.009 0.000 0.219 76 A C 1.842 179.294 177.584 -0.220 0.000 1.158 76 A CA 0.951 52.874 52.037 -0.189 0.000 0.661 76 A CB -0.364 18.631 19.000 -0.008 0.000 0.801 76 A HN 0.628 nan 8.150 nan 0.000 0.452 77 c N -1.369 117.190 118.600 -0.068 0.000 2.594 77 c HA 0.180 4.755 4.570 0.009 0.000 0.265 77 c C 0.435 174.497 174.090 -0.046 0.000 1.351 77 c CA 0.038 56.368 56.329 0.001 0.000 1.744 77 c CB -1.266 41.309 42.510 0.107 0.000 1.890 77 c HN 0.760 nan 8.230 nan 0.000 0.551 78 H N -0.566 118.558 119.070 0.090 0.000 2.819 78 H HA -0.137 4.424 4.556 0.008 0.000 0.315 78 H C -0.359 174.992 175.328 0.038 0.000 1.242 78 H CA 0.886 56.965 56.048 0.051 0.000 1.157 78 H CB -1.967 27.820 29.762 0.042 0.000 1.451 78 H HN 0.458 nan 8.280 nan 0.000 0.430 79 L N -0.130 121.130 121.223 0.062 0.000 2.393 79 L HA 0.397 4.743 4.340 0.009 0.000 0.260 79 L C 0.630 177.499 176.870 -0.002 0.000 1.002 79 L CA -0.746 54.118 54.840 0.040 0.000 0.818 79 L CB 2.310 44.390 42.059 0.034 0.000 1.369 79 L HN 0.135 nan 8.230 nan 0.000 0.412 80 S N -0.294 115.397 115.700 -0.015 0.000 2.564 80 S HA 0.064 4.539 4.470 0.009 0.000 0.278 80 S C 1.117 175.644 174.600 -0.120 0.000 1.333 80 S CA -0.664 57.503 58.200 -0.056 0.000 1.048 80 S CB 0.898 64.073 63.200 -0.042 0.000 0.900 80 S HN 0.722 nan 8.310 nan 0.000 0.505 81 c N 3.275 121.729 118.600 -0.244 0.000 2.419 81 c HA -0.059 4.517 4.570 0.009 0.000 0.281 81 c C 3.034 176.887 174.090 -0.395 0.000 1.336 81 c CA 1.043 57.061 56.329 -0.518 0.000 1.770 81 c CB -2.003 39.796 42.510 -1.185 0.000 1.929 81 c HN 1.037 nan 8.230 nan 0.000 0.509 82 S N 2.061 117.628 115.700 -0.222 0.000 2.400 82 S HA -0.163 4.312 4.470 0.009 0.000 0.232 82 S C 1.887 176.472 174.600 -0.024 0.000 1.025 82 S CA 1.499 59.654 58.200 -0.076 0.000 0.993 82 S CB -0.499 62.680 63.200 -0.035 0.000 0.808 82 S HN 0.648 nan 8.310 nan 0.000 0.478 83 A N 1.174 123.976 122.820 -0.029 0.000 2.121 83 A HA 0.295 4.621 4.320 0.009 0.000 0.218 83 A C 2.026 179.630 177.584 0.033 0.000 1.154 83 A CA 0.875 52.917 52.037 0.007 0.000 0.679 83 A CB -0.610 18.395 19.000 0.008 0.000 0.795 83 A HN 0.613 nan 8.150 nan 0.000 0.458 84 L N -0.947 120.296 121.223 0.034 0.000 2.611 84 L HA 0.218 4.563 4.340 0.009 0.000 0.229 84 L C 0.665 177.612 176.870 0.129 0.000 1.137 84 L CA 0.066 54.964 54.840 0.097 0.000 0.901 84 L CB 0.057 42.193 42.059 0.129 0.000 1.098 84 L HN 0.303 nan 8.230 nan 0.000 0.456 85 L N -0.452 120.836 121.223 0.109 0.000 3.017 85 L HA 0.232 4.577 4.340 0.009 0.000 0.255 85 L C 0.072 176.993 176.870 0.085 0.000 1.247 85 L CA -0.178 54.735 54.840 0.121 0.000 1.038 85 L CB 0.136 42.284 42.059 0.147 0.000 1.380 85 L HN 0.189 nan 8.230 nan 0.000 0.548 86 Q N -0.092 119.754 119.800 0.077 0.000 2.205 86 Q HA 0.179 4.524 4.340 0.009 0.000 0.249 86 Q C 0.228 176.275 176.000 0.077 0.000 0.948 86 Q CA -0.374 55.466 55.803 0.063 0.000 0.895 86 Q CB 1.751 30.520 28.738 0.051 0.000 1.249 86 Q HN -0.001 nan 8.270 nan 0.000 0.458 87 D N 0.175 120.607 120.400 0.053 0.000 2.144 87 D HA -0.108 4.538 4.640 0.009 0.000 0.200 87 D C 0.335 176.698 176.300 0.105 0.000 0.978 87 D CA 0.906 54.934 54.000 0.048 0.000 0.833 87 D CB 0.186 40.972 40.800 -0.022 0.000 0.961 87 D HN 0.368 nan 8.370 nan 0.000 0.470 88 N N 1.184 119.931 118.700 0.078 0.000 2.442 88 N HA 0.027 4.773 4.740 0.009 0.000 0.265 88 N C 0.736 176.305 175.510 0.097 0.000 1.138 88 N CA -0.079 53.023 53.050 0.087 0.000 0.956 88 N CB 0.890 39.407 38.487 0.050 0.000 1.067 88 N HN 0.115 nan 8.380 nan 0.000 0.474 89 I N 1.436 122.072 120.570 0.110 0.000 3.861 89 I HA 0.249 4.425 4.170 0.009 0.000 0.329 89 I C 1.526 177.672 176.117 0.047 0.000 1.321 89 I CA -0.347 60.995 61.300 0.070 0.000 1.126 89 I CB 0.168 38.170 38.000 0.004 0.000 1.018 89 I HN 0.332 nan 8.210 nan 0.000 0.407 90 A N 1.777 124.616 122.820 0.032 0.000 1.908 90 A HA -0.215 4.111 4.320 0.009 0.000 0.218 90 A C 1.936 179.521 177.584 0.002 0.000 1.181 90 A CA 2.261 54.300 52.037 0.004 0.000 0.627 90 A CB -0.583 18.419 19.000 0.005 0.000 0.818 90 A HN 0.511 nan 8.150 nan 0.000 0.445 91 D N -0.082 120.332 120.400 0.024 0.000 2.117 91 D HA -0.037 4.609 4.640 0.009 0.000 0.198 91 D C 2.267 178.590 176.300 0.038 0.000 0.982 91 D CA 1.498 55.514 54.000 0.026 0.000 0.828 91 D CB -0.472 40.349 40.800 0.036 0.000 0.967 91 D HN 0.430 nan 8.370 nan 0.000 0.464 92 A N 0.730 123.602 122.820 0.087 0.000 1.933 92 A HA -0.130 4.196 4.320 0.009 0.000 0.218 92 A C 2.549 180.204 177.584 0.118 0.000 1.175 92 A CA 1.129 53.277 52.037 0.184 0.000 0.628 92 A CB -0.703 18.453 19.000 0.260 0.000 0.814 92 A HN 0.140 nan 8.150 nan 0.000 0.444 93 V N -0.233 119.703 119.914 0.037 0.000 2.307 93 V HA -0.227 3.899 4.120 0.009 0.000 0.245 93 V C 3.058 178.967 176.094 -0.308 0.000 1.045 93 V CA 1.890 64.064 62.300 -0.210 0.000 1.024 93 V CB -1.157 30.559 31.823 -0.179 0.000 0.651 93 V HN 0.612 nan 8.190 nan 0.000 0.449 94 A N -1.273 121.442 122.820 -0.176 0.000 1.933 94 A HA -0.291 4.034 4.320 0.009 0.000 0.218 94 A C 2.397 179.881 177.584 -0.167 0.000 1.175 94 A CA 2.120 54.058 52.037 -0.166 0.000 0.628 94 A CB -1.104 17.851 19.000 -0.074 0.000 0.814 94 A HN 0.614 nan 8.150 nan 0.000 0.444 95 c N -0.951 117.574 118.600 -0.126 0.000 2.466 95 c HA 0.209 4.784 4.570 0.009 0.000 0.278 95 c C 3.167 177.112 174.090 -0.241 0.000 1.288 95 c CA 0.974 57.229 56.329 -0.123 0.000 1.722 95 c CB -1.269 41.224 42.510 -0.029 0.000 2.017 95 c HN 0.678 nan 8.230 nan 0.000 0.488 96 A N 0.442 123.086 122.820 -0.294 0.000 1.940 96 A HA -0.197 4.129 4.320 0.009 0.000 0.219 96 A C 2.172 179.584 177.584 -0.286 0.000 1.176 96 A CA 1.911 53.758 52.037 -0.316 0.000 0.631 96 A CB -0.567 17.896 19.000 -0.895 0.000 0.814 96 A HN 0.764 nan 8.150 nan 0.000 0.446 97 K N -0.941 119.181 120.400 -0.464 0.000 2.097 97 K HA -0.160 4.165 4.320 0.009 0.000 0.206 97 K C 2.310 178.831 176.600 -0.132 0.000 1.049 97 K CA 1.498 57.493 56.287 -0.487 0.000 0.933 97 K CB -0.122 31.882 32.500 -0.826 0.000 0.717 97 K HN 0.367 nan 8.250 nan 0.000 0.442 98 R N 1.304 121.711 120.500 -0.155 0.000 2.066 98 R HA -0.085 4.260 4.340 0.009 0.000 0.232 98 R C 1.888 178.057 176.300 -0.218 0.000 1.131 98 R CA 1.374 57.425 56.100 -0.082 0.000 0.955 98 R CB -0.811 29.474 30.300 -0.025 0.000 0.851 98 R HN -0.050 nan 8.270 nan 0.000 0.432 99 V N 0.937 120.507 119.914 -0.573 0.000 2.252 99 V HA -0.281 3.844 4.120 0.009 0.000 0.249 99 V C 2.327 178.231 176.094 -0.317 0.000 1.056 99 V CA 2.074 63.785 62.300 -0.981 0.000 1.022 99 V CB -0.745 30.326 31.823 -1.253 0.000 0.641 99 V HN 0.449 nan 8.190 nan 0.000 0.445 100 V N -1.363 118.557 119.914 0.010 0.000 3.026 100 V HA -0.147 3.978 4.120 0.009 0.000 0.265 100 V C 2.127 178.287 176.094 0.109 0.000 1.121 100 V CA 1.646 64.047 62.300 0.168 0.000 1.142 100 V CB -1.120 30.908 31.823 0.342 0.000 0.730 100 V HN 0.439 nan 8.190 nan 0.000 0.503 101 R N 0.050 120.607 120.500 0.095 0.000 2.310 101 R HA 0.151 4.496 4.340 0.009 0.000 0.202 101 R C 0.370 176.720 176.300 0.082 0.000 0.933 101 R CA -0.010 56.149 56.100 0.099 0.000 1.054 101 R CB -0.055 30.322 30.300 0.127 0.000 0.985 101 R HN 0.513 nan 8.270 nan 0.000 0.489 102 D N 0.079 120.531 120.400 0.087 0.000 2.371 102 D HA 0.045 4.690 4.640 0.009 0.000 0.242 102 D C -1.427 174.900 176.300 0.045 0.000 1.218 102 D CA -1.775 52.287 54.000 0.103 0.000 0.945 102 D CB 0.719 41.636 40.800 0.196 0.000 1.137 102 D HN -0.224 nan 8.370 nan 0.000 0.464 103 P HA -0.192 nan 4.420 nan 0.000 0.215 103 P C 1.131 178.430 177.300 -0.001 0.000 1.157 103 P CA 1.385 64.490 63.100 0.008 0.000 0.874 103 P CB 0.175 31.874 31.700 -0.001 0.000 0.790 104 Q N -0.797 118.998 119.800 -0.008 0.000 2.234 104 Q HA -0.077 4.268 4.340 0.009 0.000 0.206 104 Q C 1.276 177.263 176.000 -0.021 0.000 0.980 104 Q CA 1.212 57.006 55.803 -0.015 0.000 0.869 104 Q CB -0.663 28.056 28.738 -0.031 0.000 0.912 104 Q HN 0.200 nan 8.270 nan 0.000 0.436 105 G N 0.600 109.390 108.800 -0.018 0.000 2.574 105 G HA2 -0.392 3.573 3.960 0.009 0.000 0.286 105 G HA3 -0.392 3.573 3.960 0.009 0.000 0.286 105 G C 0.477 175.360 174.900 -0.029 0.000 1.212 105 G CA 0.140 45.224 45.100 -0.026 0.000 0.979 105 G HN 0.468 nan 8.290 nan 0.000 0.557 106 I N 1.631 122.112 120.570 -0.147 0.000 2.916 106 I HA -0.017 4.158 4.170 0.009 0.000 0.267 106 I C 2.710 178.767 176.117 -0.101 0.000 1.263 106 I CA 1.293 62.442 61.300 -0.252 0.000 1.471 106 I CB -0.196 37.235 38.000 -0.948 0.000 1.089 106 I HN 0.474 nan 8.210 nan 0.000 0.468 107 R N 0.407 120.892 120.500 -0.025 0.000 2.285 107 R HA -0.073 4.273 4.340 0.009 0.000 0.213 107 R C 2.203 178.564 176.300 0.102 0.000 1.068 107 R CA 0.855 57.029 56.100 0.124 0.000 1.004 107 R CB -0.336 30.024 30.300 0.100 0.000 0.873 107 R HN 0.397 nan 8.270 nan 0.000 0.467 108 A N 0.757 123.572 122.820 -0.009 0.000 2.019 108 A HA -0.125 4.200 4.320 0.009 0.000 0.219 108 A C 0.459 177.930 177.584 -0.189 0.000 1.164 108 A CA 0.583 52.502 52.037 -0.197 0.000 0.644 108 A CB -0.157 18.536 19.000 -0.512 0.000 0.805 108 A HN 0.301 nan 8.150 nan 0.000 0.449 109 W N 0.330 121.673 121.300 0.072 0.000 2.311 109 W HA 0.374 5.041 4.660 0.012 0.000 0.317 109 W C 0.661 177.296 176.519 0.193 0.000 1.065 109 W CA -0.841 56.587 57.345 0.139 0.000 1.364 109 W CB 0.925 30.471 29.460 0.143 0.000 1.233 109 W HN -0.009 nan 8.180 nan 0.000 0.409 110 V N 3.831 123.925 119.914 0.300 0.000 2.332 110 V HA -0.339 3.787 4.120 0.009 0.000 0.248 110 V C 2.318 178.529 176.094 0.196 0.000 1.055 110 V CA 2.705 65.130 62.300 0.208 0.000 1.038 110 V CB -0.959 30.942 31.823 0.131 0.000 0.651 110 V HN 0.685 nan 8.190 nan 0.000 0.450 111 A N -1.175 121.790 122.820 0.241 0.000 1.933 111 A HA -0.281 4.044 4.320 0.009 0.000 0.218 111 A C 1.936 179.591 177.584 0.118 0.000 1.175 111 A CA 1.885 54.024 52.037 0.169 0.000 0.628 111 A CB -0.876 18.277 19.000 0.256 0.000 0.814 111 A HN 0.748 nan 8.150 nan 0.000 0.444 112 W N 0.919 122.275 121.300 0.094 0.000 2.354 112 W HA -0.204 4.461 4.660 0.008 0.000 0.315 112 W C 2.392 178.893 176.519 -0.029 0.000 1.206 112 W CA 2.134 59.489 57.345 0.016 0.000 1.290 112 W CB -0.162 29.311 29.460 0.022 0.000 1.152 112 W HN 0.238 nan 8.180 nan 0.000 0.489 113 R N -0.138 120.454 120.500 0.154 0.000 2.091 113 R HA -0.190 4.156 4.340 0.009 0.000 0.238 113 R C 1.787 177.932 176.300 -0.258 0.000 1.136 113 R CA 1.671 57.729 56.100 -0.070 0.000 0.959 113 R CB -0.874 29.502 30.300 0.128 0.000 0.856 113 R HN 0.290 nan 8.270 nan 0.000 0.437 114 N N 0.030 118.607 118.700 -0.204 0.000 2.290 114 N HA -0.037 4.708 4.740 0.009 0.000 0.179 114 N C 1.500 176.776 175.510 -0.390 0.000 1.016 114 N CA 0.951 53.855 53.050 -0.243 0.000 0.871 114 N CB 0.126 38.513 38.487 -0.166 0.000 0.987 114 N HN 0.162 nan 8.380 nan 0.000 0.431 115 R N -0.930 119.256 120.500 -0.524 0.000 2.373 115 R HA 0.313 4.658 4.340 0.009 0.000 0.221 115 R C 1.010 176.942 176.300 -0.613 0.000 0.893 115 R CA 0.126 55.782 56.100 -0.740 0.000 1.049 115 R CB 0.169 29.594 30.300 -1.459 0.000 1.119 115 R HN 0.234 nan 8.270 nan 0.000 0.535 116 c N 0.087 118.282 118.600 -0.676 0.000 2.937 116 c HA 0.183 4.758 4.570 0.009 0.000 0.426 116 c C 1.315 174.925 174.090 -0.800 0.000 1.321 116 c CA -0.403 55.523 56.329 -0.672 0.000 2.082 116 c CB 0.117 42.141 42.510 -0.810 0.000 2.834 116 c HN 0.384 nan 8.230 nan 0.000 0.593 117 Q N 2.049 121.134 119.800 -1.193 0.000 2.349 117 Q HA 0.005 4.351 4.340 0.009 0.000 0.287 117 Q C -0.110 175.650 176.000 -0.400 0.000 1.044 117 Q CA 0.689 55.938 55.803 -0.925 0.000 0.918 117 Q CB 0.248 28.467 28.738 -0.866 0.000 1.242 117 Q HN 0.528 nan 8.270 nan 0.000 0.405 118 N N 1.703 120.273 118.700 -0.216 0.000 2.714 118 N HA -0.203 4.542 4.740 0.009 0.000 0.250 118 N C -1.319 174.131 175.510 -0.099 0.000 1.117 118 N CA 1.303 54.286 53.050 -0.111 0.000 0.719 118 N CB -0.757 37.667 38.487 -0.105 0.000 1.081 118 N HN 0.582 nan 8.380 nan 0.000 0.557 119 R N -0.351 120.088 120.500 -0.102 0.000 2.854 119 R HA 0.347 4.692 4.340 0.009 0.000 0.271 119 R C -0.675 175.626 176.300 0.001 0.000 0.994 119 R CA -0.890 55.177 56.100 -0.056 0.000 0.945 119 R CB 1.250 31.505 30.300 -0.076 0.000 1.194 119 R HN -0.069 nan 8.270 nan 0.000 0.476 120 D N 1.394 121.808 120.400 0.023 0.000 2.317 120 D HA 0.080 4.726 4.640 0.009 0.000 0.252 120 D C 0.557 176.915 176.300 0.097 0.000 1.174 120 D CA -0.251 53.779 54.000 0.048 0.000 0.866 120 D CB 1.543 42.362 40.800 0.031 0.000 1.127 120 D HN 0.349 nan 8.370 nan 0.000 0.467 121 V N 2.739 122.737 119.914 0.141 0.000 3.376 121 V HA 0.134 4.259 4.120 0.009 0.000 0.313 121 V C 1.990 178.233 176.094 0.249 0.000 1.393 121 V CA 0.054 62.519 62.300 0.275 0.000 1.125 121 V CB -0.634 31.367 31.823 0.296 0.000 1.037 121 V HN 0.601 nan 8.190 nan 0.000 0.440 122 R N 2.364 122.941 120.500 0.128 0.000 2.170 122 R HA -0.280 4.065 4.340 0.009 0.000 0.242 122 R C 1.907 178.239 176.300 0.053 0.000 1.145 122 R CA 2.128 58.282 56.100 0.090 0.000 0.984 122 R CB -0.691 29.641 30.300 0.054 0.000 0.869 122 R HN 0.771 nan 8.270 nan 0.000 0.455 123 Q N 0.119 119.902 119.800 -0.028 0.000 2.226 123 Q HA -0.174 4.171 4.340 0.009 0.000 0.204 123 Q C 0.964 176.845 176.000 -0.198 0.000 0.975 123 Q CA 1.517 57.221 55.803 -0.165 0.000 0.866 123 Q CB -0.542 28.000 28.738 -0.328 0.000 0.915 123 Q HN 0.527 nan 8.270 nan 0.000 0.440 124 Y N 0.964 121.324 120.300 0.101 0.000 2.571 124 Y HA 0.006 4.559 4.550 0.007 0.000 0.294 124 Y C 1.952 177.904 175.900 0.085 0.000 1.141 124 Y CA 0.774 58.947 58.100 0.122 0.000 1.308 124 Y CB 0.480 39.042 38.460 0.170 0.000 1.002 124 Y HN 0.245 nan 8.280 nan 0.000 0.551 125 V N -2.582 117.429 119.914 0.161 0.000 3.432 125 V HA 0.200 4.326 4.120 0.009 0.000 0.298 125 V C 0.116 176.243 176.094 0.054 0.000 1.464 125 V CA -0.540 61.822 62.300 0.103 0.000 1.046 125 V CB -0.581 31.307 31.823 0.108 0.000 0.887 125 V HN 0.177 nan 8.190 nan 0.000 0.441 126 Q N 1.444 121.264 119.800 0.033 0.000 2.337 126 Q HA 0.566 4.912 4.340 0.009 0.000 0.270 126 Q C 1.064 177.070 176.000 0.011 0.000 1.002 126 Q CA 0.775 56.587 55.803 0.014 0.000 0.888 126 Q CB 0.278 29.014 28.738 -0.004 0.000 1.222 126 Q HN 1.158 nan 8.270 nan 0.000 0.400 127 G N 1.396 110.202 108.800 0.010 0.000 2.168 127 G HA2 -0.314 3.651 3.960 0.009 0.000 0.257 127 G HA3 -0.314 3.651 3.960 0.009 0.000 0.257 127 G C 0.430 175.335 174.900 0.008 0.000 0.997 127 G CA 0.209 45.314 45.100 0.007 0.000 0.708 127 G HN 0.757 nan 8.290 nan 0.000 0.520 128 c N -0.233 118.375 118.600 0.013 0.000 2.780 128 c HA 0.552 5.128 4.570 0.009 0.000 0.267 128 c C 2.357 176.454 174.090 0.011 0.000 1.266 128 c CA 0.546 56.881 56.329 0.010 0.000 1.709 128 c CB -0.643 41.875 42.510 0.012 0.000 1.975 128 c HN 2.034 nan 8.230 nan 0.000 0.582 129 G N 1.694 110.502 108.800 0.014 0.000 2.225 129 G HA2 -0.192 3.773 3.960 0.009 0.000 0.267 129 G HA3 -0.192 3.773 3.960 0.009 0.000 0.267 129 G C 0.147 175.056 174.900 0.016 0.000 1.024 129 G CA 0.678 45.786 45.100 0.014 0.000 0.784 129 G HN 0.836 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.927 119.914 0.021 0.000 2.409 130 V HA 0.000 4.125 4.120 0.009 0.000 0.244 130 V CA 0.000 62.315 62.300 0.024 0.000 1.235 130 V CB 0.000 31.840 31.823 0.028 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556