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 1yij_1_P DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA YGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.703 174.700 0.005 0.000 1.109 1 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 1 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 2 D N 2.021 122.427 120.400 0.010 0.000 2.462 2 D HA 0.436 5.076 4.640 -0.000 0.000 0.245 2 D C 0.387 176.708 176.300 0.036 0.000 1.122 2 D CA -0.897 53.114 54.000 0.019 0.000 0.864 2 D CB 0.847 41.654 40.800 0.012 0.000 1.098 2 D HN 0.602 nan 8.370 nan 0.000 0.541 3 L N 2.650 123.912 121.223 0.066 0.000 2.700 3 L HA 0.101 4.441 4.340 -0.000 0.000 0.234 3 L C 1.936 178.903 176.870 0.161 0.000 1.156 3 L CA -0.077 54.844 54.840 0.135 0.000 0.946 3 L CB -0.052 42.149 42.059 0.236 0.000 1.216 3 L HN 0.302 nan 8.230 nan 0.000 0.493 4 S N 0.442 116.187 115.700 0.075 0.000 2.382 4 S HA -0.192 4.277 4.470 -0.000 0.000 0.228 4 S C 2.223 176.858 174.600 0.059 0.000 1.027 4 S CA 0.958 59.184 58.200 0.043 0.000 0.991 4 S CB -0.222 62.986 63.200 0.014 0.000 0.823 4 S HN 0.420 nan 8.310 nan 0.000 0.469 5 A N 1.841 124.699 122.820 0.062 0.000 1.877 5 A HA -0.138 4.181 4.320 -0.000 0.000 0.216 5 A C 2.327 179.965 177.584 0.090 0.000 1.186 5 A CA 1.757 53.828 52.037 0.056 0.000 0.620 5 A CB -0.958 18.066 19.000 0.039 0.000 0.822 5 A HN 0.459 nan 8.150 nan 0.000 0.443 6 Q N 0.137 120.017 119.800 0.132 0.000 2.077 6 Q HA -0.157 4.183 4.340 -0.000 0.000 0.206 6 Q C 2.062 178.272 176.000 0.349 0.000 0.989 6 Q CA 1.726 57.644 55.803 0.192 0.000 0.853 6 Q CB -0.248 28.575 28.738 0.142 0.000 0.907 6 Q HN 0.461 nan 8.270 nan 0.000 0.418 7 K N 0.220 120.819 120.400 0.332 0.000 2.113 7 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 7 K C 2.013 178.644 176.600 0.053 0.000 1.047 7 K CA 1.354 57.677 56.287 0.060 0.000 0.928 7 K CB -0.217 32.189 32.500 -0.156 0.000 0.716 7 K HN 0.227 nan 8.250 nan 0.000 0.446 8 R N 0.731 121.268 120.500 0.062 0.000 2.073 8 R HA -0.001 4.339 4.340 -0.000 0.000 0.229 8 R C 2.424 178.759 176.300 0.059 0.000 1.120 8 R CA 0.677 56.802 56.100 0.041 0.000 0.967 8 R CB -0.110 30.208 30.300 0.030 0.000 0.862 8 R HN 0.073 nan 8.270 nan 0.000 0.436 9 L N 0.425 121.696 121.223 0.080 0.000 2.027 9 L HA -0.098 4.242 4.340 -0.000 0.000 0.206 9 L C 2.768 179.691 176.870 0.088 0.000 1.074 9 L CA 1.297 56.180 54.840 0.071 0.000 0.745 9 L CB -0.634 41.463 42.059 0.062 0.000 0.898 9 L HN 0.307 nan 8.230 nan 0.000 0.433 10 A N 0.292 123.199 122.820 0.146 0.000 1.883 10 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 10 A C 2.548 180.199 177.584 0.111 0.000 1.186 10 A CA 1.940 54.078 52.037 0.168 0.000 0.624 10 A CB -0.845 18.360 19.000 0.342 0.000 0.822 10 A HN 0.412 nan 8.150 nan 0.000 0.444 11 A N -0.399 122.470 122.820 0.082 0.000 1.948 11 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 11 A C 1.831 179.440 177.584 0.042 0.000 1.177 11 A CA 2.397 54.462 52.037 0.047 0.000 0.636 11 A CB -0.668 18.345 19.000 0.022 0.000 0.815 11 A HN 0.630 nan 8.150 nan 0.000 0.449 12 D N -1.484 118.941 120.400 0.043 0.000 2.162 12 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 12 D C 1.785 178.106 176.300 0.035 0.000 0.964 12 D CA 1.113 55.133 54.000 0.034 0.000 0.847 12 D CB -0.027 40.791 40.800 0.029 0.000 0.988 12 D HN 0.094 nan 8.370 nan 0.000 0.480 13 V N 0.198 120.138 119.914 0.044 0.000 2.307 13 V HA -0.108 4.012 4.120 -0.000 0.000 0.245 13 V C 2.128 178.247 176.094 0.042 0.000 1.045 13 V CA 1.404 63.728 62.300 0.040 0.000 1.024 13 V CB -0.318 31.532 31.823 0.044 0.000 0.651 13 V HN 0.302 nan 8.190 nan 0.000 0.449 14 L N -0.094 121.161 121.223 0.054 0.000 2.478 14 L HA 0.076 4.416 4.340 -0.000 0.000 0.223 14 L C 1.041 177.935 176.870 0.040 0.000 1.140 14 L CA 1.085 55.957 54.840 0.053 0.000 0.842 14 L CB -0.342 41.760 42.059 0.072 0.000 0.953 14 L HN 0.457 nan 8.230 nan 0.000 0.452 15 D N 1.008 121.430 120.400 0.035 0.000 2.828 15 D HA -0.165 4.475 4.640 -0.000 0.000 0.241 15 D C -1.042 175.273 176.300 0.025 0.000 1.142 15 D CA 0.280 54.296 54.000 0.026 0.000 0.755 15 D CB -0.574 40.239 40.800 0.022 0.000 1.014 15 D HN -0.008 nan 8.370 nan 0.000 0.420 16 V N 0.037 119.967 119.914 0.026 0.000 3.120 16 V HA 0.654 4.774 4.120 -0.000 0.000 0.303 16 V C 1.151 177.255 176.094 0.017 0.000 1.238 16 V CA -0.619 61.694 62.300 0.023 0.000 1.008 16 V CB 2.049 33.890 31.823 0.030 0.000 1.064 16 V HN 0.377 nan 8.190 nan 0.000 0.434 17 G N 1.241 110.047 108.800 0.010 0.000 2.321 17 G HA2 0.129 4.089 3.960 -0.000 0.000 0.237 17 G HA3 0.129 4.089 3.960 -0.000 0.000 0.237 17 G C 0.672 175.570 174.900 -0.004 0.000 1.282 17 G CA 0.016 45.118 45.100 0.003 0.000 0.886 17 G HN 0.891 nan 8.290 nan 0.000 0.528 18 K N 1.640 122.033 120.400 -0.013 0.000 2.113 18 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 18 K C 1.971 178.538 176.600 -0.054 0.000 1.047 18 K CA 1.443 57.709 56.287 -0.036 0.000 0.928 18 K CB -0.010 32.466 32.500 -0.039 0.000 0.716 18 K HN 0.469 nan 8.250 nan 0.000 0.446 19 N N 0.763 119.442 118.700 -0.035 0.000 2.520 19 N HA -0.100 4.640 4.740 -0.000 0.000 0.185 19 N C 1.259 176.759 175.510 -0.016 0.000 1.068 19 N CA 0.788 53.819 53.050 -0.033 0.000 0.911 19 N CB 0.118 38.593 38.487 -0.019 0.000 0.961 19 N HN 0.251 nan 8.380 nan 0.000 0.446 20 R N 0.472 120.969 120.500 -0.006 0.000 2.290 20 R HA 0.085 4.425 4.340 -0.000 0.000 0.197 20 R C 0.637 176.964 176.300 0.046 0.000 0.913 20 R CA -0.105 56.007 56.100 0.020 0.000 1.040 20 R CB 0.503 30.815 30.300 0.019 0.000 0.992 20 R HN 0.014 nan 8.270 nan 0.000 0.500 21 V N -0.942 118.978 119.914 0.011 0.000 2.715 21 V HA 0.206 4.326 4.120 -0.000 0.000 0.299 21 V C -0.819 175.308 176.094 0.054 0.000 1.054 21 V CA -0.653 61.671 62.300 0.040 0.000 1.077 21 V CB 0.886 32.691 31.823 -0.030 0.000 0.972 21 V HN 0.278 nan 8.190 nan 0.000 0.484 22 W N 6.286 127.582 121.300 -0.006 0.000 2.656 22 W HA 0.735 5.395 4.660 0.000 0.000 0.327 22 W C -1.705 174.994 176.519 0.300 0.000 1.041 22 W CA -1.226 56.142 57.345 0.038 0.000 1.229 22 W CB 1.868 31.358 29.460 0.049 0.000 1.397 22 W HN 0.532 nan 8.180 nan 0.000 0.479 23 F N 5.840 125.394 119.950 -0.659 0.000 2.426 23 F HA 0.205 4.732 4.527 -0.000 0.000 0.348 23 F C 0.638 175.652 175.800 -1.310 0.000 1.124 23 F CA -1.805 55.771 58.000 -0.708 0.000 1.008 23 F CB 0.883 39.660 39.000 -0.372 0.000 1.139 23 F HN 0.343 nan 8.300 nan 0.000 0.452 24 N N 5.879 123.900 118.700 -1.132 0.000 2.417 24 N HA -0.006 4.734 4.740 -0.000 0.000 0.272 24 N C -1.772 173.493 175.510 -0.409 0.000 1.304 24 N CA -0.835 51.647 53.050 -0.947 0.000 0.906 24 N CB 1.145 39.451 38.487 -0.301 0.000 1.135 24 N HN 0.212 nan 8.380 nan 0.000 0.483 25 P HA -0.146 nan 4.420 nan 0.000 0.218 25 P C 0.299 177.554 177.300 -0.074 0.000 1.146 25 P CA 1.402 64.425 63.100 -0.128 0.000 0.820 25 P CB 0.274 31.946 31.700 -0.046 0.000 0.778 26 E N -1.135 119.032 120.200 -0.054 0.000 2.435 26 E HA 0.013 4.363 4.350 -0.000 0.000 0.195 26 E C 0.965 177.537 176.600 -0.046 0.000 1.029 26 E CA 0.326 56.709 56.400 -0.028 0.000 0.865 26 E CB -0.009 29.695 29.700 0.007 0.000 0.833 26 E HN 0.297 nan 8.360 nan 0.000 0.510 27 R N 0.659 121.109 120.500 -0.084 0.000 2.748 27 R HA 0.178 4.518 4.340 -0.000 0.000 0.395 27 R C 0.981 177.206 176.300 -0.125 0.000 1.128 27 R CA -0.068 55.976 56.100 -0.094 0.000 1.042 27 R CB 0.387 30.629 30.300 -0.097 0.000 1.392 27 R HN 0.139 nan 8.270 nan 0.000 0.582 28 Q N 0.176 119.916 119.800 -0.101 0.000 2.050 28 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 28 Q C 2.117 178.066 176.000 -0.086 0.000 0.980 28 Q CA 1.778 57.526 55.803 -0.092 0.000 0.840 28 Q CB -0.076 28.631 28.738 -0.052 0.000 0.898 28 Q HN 0.501 nan 8.270 nan 0.000 0.424 29 G N 1.566 110.327 108.800 -0.065 0.000 2.476 29 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 29 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 29 G C 1.022 175.881 174.900 -0.068 0.000 1.164 29 G CA 1.246 46.314 45.100 -0.055 0.000 0.768 29 G HN 0.262 nan 8.290 nan 0.000 0.560 30 D N 0.611 120.963 120.400 -0.080 0.000 2.097 30 D HA -0.080 4.560 4.640 -0.000 0.000 0.195 30 D C 2.595 178.823 176.300 -0.121 0.000 0.989 30 D CA 0.717 54.665 54.000 -0.087 0.000 0.827 30 D CB -0.133 40.617 40.800 -0.084 0.000 0.966 30 D HN 0.368 nan 8.370 nan 0.000 0.456 31 I N 1.454 121.918 120.570 -0.177 0.000 2.361 31 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 31 I C 2.594 178.603 176.117 -0.179 0.000 1.133 31 I CA 0.716 61.857 61.300 -0.265 0.000 1.413 31 I CB -0.215 37.507 38.000 -0.465 0.000 1.073 31 I HN -0.092 nan 8.210 nan 0.000 0.424 32 A N 0.601 123.351 122.820 -0.117 0.000 1.908 32 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 32 A C 1.927 179.477 177.584 -0.057 0.000 1.181 32 A CA 2.018 54.015 52.037 -0.067 0.000 0.627 32 A CB -0.558 18.415 19.000 -0.046 0.000 0.818 32 A HN 0.356 nan 8.150 nan 0.000 0.445 33 D N 0.282 120.645 120.400 -0.061 0.000 2.310 33 D HA 0.102 4.742 4.640 -0.000 0.000 0.212 33 D C 0.969 177.239 176.300 -0.050 0.000 0.965 33 D CA 0.952 54.924 54.000 -0.047 0.000 0.879 33 D CB -0.382 40.391 40.800 -0.044 0.000 0.921 33 D HN 0.428 nan 8.370 nan 0.000 0.510 34 A N 0.980 123.758 122.820 -0.071 0.000 2.491 34 A HA 0.133 4.453 4.320 -0.000 0.000 0.261 34 A C 1.037 178.595 177.584 -0.043 0.000 1.101 34 A CA 0.032 52.029 52.037 -0.067 0.000 0.772 34 A CB 0.186 19.122 19.000 -0.106 0.000 1.043 34 A HN -0.002 nan 8.150 nan 0.000 0.501 35 I N 1.557 122.110 120.570 -0.029 0.000 3.570 35 I HA 0.031 4.201 4.170 -0.000 0.000 0.270 35 I C 1.601 177.713 176.117 -0.009 0.000 1.162 35 I CA 1.576 62.866 61.300 -0.016 0.000 1.413 35 I CB -0.843 37.149 38.000 -0.013 0.000 1.437 35 I HN 0.719 nan 8.210 nan 0.000 0.457 36 T N -1.249 113.299 114.554 -0.010 0.000 2.902 36 T HA 0.329 4.679 4.350 -0.000 0.000 0.280 36 T C 1.171 175.869 174.700 -0.003 0.000 0.992 36 T CA -0.433 61.664 62.100 -0.005 0.000 1.015 36 T CB 1.797 70.662 68.868 -0.005 0.000 1.044 36 T HN 0.040 nan 8.240 nan 0.000 0.520 37 R N 0.130 120.632 120.500 0.003 0.000 2.105 37 R HA -0.102 4.238 4.340 -0.000 0.000 0.239 37 R C 2.343 178.645 176.300 0.003 0.000 1.135 37 R CA 1.566 57.671 56.100 0.008 0.000 0.967 37 R CB -0.331 29.976 30.300 0.012 0.000 0.861 37 R HN 0.773 nan 8.270 nan 0.000 0.442 38 E N 0.897 121.097 120.200 0.000 0.000 2.077 38 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 38 E C 1.272 177.866 176.600 -0.009 0.000 0.989 38 E CA 1.602 58.001 56.400 -0.002 0.000 0.800 38 E CB -0.109 29.589 29.700 -0.003 0.000 0.746 38 E HN 0.202 nan 8.360 nan 0.000 0.452 39 D N -0.544 119.847 120.400 -0.015 0.000 2.149 39 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 39 D C 1.969 178.247 176.300 -0.036 0.000 0.990 39 D CA 1.025 55.008 54.000 -0.027 0.000 0.839 39 D CB -0.190 40.590 40.800 -0.034 0.000 0.948 39 D HN 0.128 nan 8.370 nan 0.000 0.460 40 V N 1.372 121.269 119.914 -0.028 0.000 2.244 40 V HA -0.230 3.890 4.120 -0.000 0.000 0.244 40 V C 2.496 178.583 176.094 -0.010 0.000 1.042 40 V CA 1.550 63.833 62.300 -0.029 0.000 1.006 40 V CB -0.396 31.427 31.823 0.000 0.000 0.641 40 V HN 0.136 nan 8.190 nan 0.000 0.446 41 R N -0.067 120.435 120.500 0.003 0.000 2.133 41 R HA -0.271 4.069 4.340 -0.000 0.000 0.247 41 R C 2.320 178.624 176.300 0.006 0.000 1.151 41 R CA 2.028 58.134 56.100 0.011 0.000 0.971 41 R CB -0.450 29.857 30.300 0.011 0.000 0.866 41 R HN 0.652 nan 8.270 nan 0.000 0.447 42 E N 1.043 121.240 120.200 -0.005 0.000 2.077 42 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 42 E C 1.965 178.558 176.600 -0.011 0.000 0.989 42 E CA 0.896 57.292 56.400 -0.008 0.000 0.800 42 E CB 0.025 29.716 29.700 -0.014 0.000 0.746 42 E HN 0.292 nan 8.360 nan 0.000 0.452 43 L N 0.101 121.307 121.223 -0.027 0.000 2.291 43 L HA -0.110 4.230 4.340 -0.000 0.000 0.214 43 L C 2.295 179.162 176.870 -0.005 0.000 1.120 43 L CA 0.188 55.004 54.840 -0.040 0.000 0.799 43 L CB 0.027 42.026 42.059 -0.101 0.000 0.925 43 L HN 0.104 nan 8.230 nan 0.000 0.446 44 V N -0.461 119.461 119.914 0.013 0.000 2.323 44 V HA -0.245 3.875 4.120 -0.000 0.000 0.244 44 V C 1.975 178.096 176.094 0.045 0.000 1.041 44 V CA 1.722 64.051 62.300 0.048 0.000 1.025 44 V CB -0.404 31.451 31.823 0.052 0.000 0.656 44 V HN 0.410 nan 8.190 nan 0.000 0.451 45 D N 0.044 120.461 120.400 0.028 0.000 2.221 45 D HA -0.168 4.472 4.640 -0.000 0.000 0.204 45 D C 2.035 178.351 176.300 0.026 0.000 0.982 45 D CA 1.098 55.112 54.000 0.024 0.000 0.857 45 D CB -0.125 40.684 40.800 0.015 0.000 0.934 45 D HN 0.568 nan 8.370 nan 0.000 0.475 46 E N -0.561 119.654 120.200 0.025 0.000 2.481 46 E HA 0.145 4.495 4.350 -0.000 0.000 0.195 46 E C 1.287 177.918 176.600 0.051 0.000 1.047 46 E CA 0.368 56.784 56.400 0.028 0.000 0.867 46 E CB 0.301 30.009 29.700 0.014 0.000 0.858 46 E HN 0.275 nan 8.360 nan 0.000 0.513 47 G N 0.817 109.659 108.800 0.071 0.000 2.159 47 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.256 47 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.256 47 G C 1.027 176.047 174.900 0.200 0.000 0.977 47 G CA 0.399 45.569 45.100 0.117 0.000 0.652 47 G HN 0.420 nan 8.290 nan 0.000 0.531 48 A N -0.749 122.149 122.820 0.130 0.000 2.014 48 A HA 0.540 4.860 4.320 -0.000 0.000 0.218 48 A C 1.144 178.799 177.584 0.118 0.000 1.163 48 A CA 1.284 53.379 52.037 0.096 0.000 0.652 48 A CB 0.050 19.030 19.000 -0.032 0.000 0.808 48 A HN 0.797 nan 8.150 nan 0.000 0.449 49 I N -0.142 120.521 120.570 0.155 0.000 2.406 49 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 49 I C -0.587 175.727 176.117 0.328 0.000 0.999 49 I CA -0.346 61.104 61.300 0.251 0.000 1.124 49 I CB 1.782 39.856 38.000 0.123 0.000 1.289 49 I HN 0.310 nan 8.210 nan 0.000 0.441 50 Q N 3.795 123.869 119.800 0.457 0.000 2.553 50 Q HA 0.802 5.142 4.340 -0.000 0.000 0.293 50 Q C -1.284 174.865 176.000 0.248 0.000 1.038 50 Q CA -1.041 54.941 55.803 0.297 0.000 0.777 50 Q CB 2.781 31.652 28.738 0.221 0.000 1.487 50 Q HN 0.723 nan 8.270 nan 0.000 0.426 51 A N 1.171 124.069 122.820 0.129 0.000 2.318 51 A HA 0.611 4.931 4.320 -0.000 0.000 0.324 51 A C -0.958 176.647 177.584 0.036 0.000 1.170 51 A CA -0.530 51.561 52.037 0.089 0.000 0.810 51 A CB 0.929 19.966 19.000 0.063 0.000 1.198 51 A HN 0.521 nan 8.150 nan 0.000 0.484 52 K N 1.284 121.702 120.400 0.031 0.000 2.168 52 K HA 0.266 4.585 4.320 -0.000 0.000 0.258 52 K C -0.454 176.139 176.600 -0.011 0.000 1.010 52 K CA -0.104 56.175 56.287 -0.013 0.000 0.929 52 K CB 0.448 32.947 32.500 -0.002 0.000 0.998 52 K HN 0.711 nan 8.250 nan 0.000 0.479 53 D N 2.160 122.544 120.400 -0.026 0.000 2.341 53 D HA 0.042 4.682 4.640 -0.000 0.000 0.245 53 D C -0.353 175.941 176.300 -0.011 0.000 1.106 53 D CA -0.043 53.946 54.000 -0.018 0.000 0.905 53 D CB 0.889 41.674 40.800 -0.025 0.000 1.202 53 D HN 0.367 nan 8.370 nan 0.000 0.426 54 K N 0.636 121.032 120.400 -0.006 0.000 2.201 54 K HA 0.296 4.616 4.320 -0.000 0.000 0.278 54 K C 0.145 176.741 176.600 -0.006 0.000 1.027 54 K CA -0.864 55.421 56.287 -0.004 0.000 0.909 54 K CB 2.000 34.500 32.500 -0.001 0.000 1.062 54 K HN 0.169 nan 8.250 nan 0.000 0.465 55 K N 1.454 121.851 120.400 -0.005 0.000 2.276 55 K HA 0.176 4.496 4.320 -0.000 0.000 0.259 55 K C -0.438 176.160 176.600 -0.004 0.000 1.001 55 K CA -0.156 56.128 56.287 -0.005 0.000 0.927 55 K CB 0.597 33.094 32.500 -0.005 0.000 0.969 55 K HN 0.898 nan 8.250 nan 0.000 0.490 56 G N 2.182 110.980 108.800 -0.004 0.000 2.719 56 G HA2 0.204 4.164 3.960 -0.000 0.000 0.298 56 G HA3 0.204 4.164 3.960 -0.000 0.000 0.298 56 G C -1.447 173.452 174.900 -0.003 0.000 1.433 56 G CA -0.818 44.281 45.100 -0.003 0.000 1.034 56 G HN 0.619 nan 8.290 nan 0.000 0.517 57 N N 0.819 119.518 118.700 -0.002 0.000 2.483 57 N HA 0.226 4.966 4.740 -0.000 0.000 0.264 57 N C 0.518 176.027 175.510 -0.001 0.000 1.197 57 N CA 0.154 53.203 53.050 -0.001 0.000 0.927 57 N CB 1.045 39.532 38.487 0.000 0.000 1.065 57 N HN 0.340 nan 8.380 nan 0.000 0.461 58 S N 2.053 117.752 115.700 -0.002 0.000 2.516 58 S HA 0.095 4.565 4.470 -0.000 0.000 0.282 58 S C 1.211 175.810 174.600 -0.001 0.000 1.286 58 S CA -0.217 57.982 58.200 -0.002 0.000 1.066 58 S CB 0.646 63.845 63.200 -0.003 0.000 0.884 58 S HN 0.399 nan 8.310 nan 0.000 0.491 59 R N 2.121 122.620 120.500 -0.001 0.000 2.466 59 R HA 0.124 4.464 4.340 -0.000 0.000 0.279 59 R C 1.992 178.292 176.300 -0.001 0.000 0.976 59 R CA -0.019 56.081 56.100 -0.000 0.000 1.081 59 R CB 0.000 30.300 30.300 0.000 0.000 1.215 59 R HN 0.777 nan 8.270 nan 0.000 0.546 60 G N 1.316 110.115 108.800 -0.002 0.000 2.453 60 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.215 60 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.215 60 G C 1.371 176.270 174.900 -0.002 0.000 1.201 60 G CA 0.251 45.349 45.100 -0.003 0.000 0.784 60 G HN 0.228 nan 8.290 nan 0.000 0.545 61 R N 0.563 121.063 120.500 -0.000 0.000 2.170 61 R HA -0.051 4.289 4.340 -0.000 0.000 0.242 61 R C 2.895 179.197 176.300 0.004 0.000 1.145 61 R CA 1.059 57.160 56.100 0.002 0.000 0.984 61 R CB -0.280 30.021 30.300 0.003 0.000 0.869 61 R HN 0.387 nan 8.270 nan 0.000 0.455 62 A N 1.083 123.905 122.820 0.004 0.000 1.854 62 A HA -0.136 4.184 4.320 -0.000 0.000 0.214 62 A C 2.051 179.638 177.584 0.005 0.000 1.192 62 A CA 1.002 53.042 52.037 0.006 0.000 0.611 62 A CB -0.312 18.691 19.000 0.005 0.000 0.832 62 A HN 0.184 nan 8.150 nan 0.000 0.442 63 R N -0.032 120.469 120.500 0.002 0.000 2.096 63 R HA -0.188 4.152 4.340 -0.000 0.000 0.240 63 R C 2.168 178.467 176.300 -0.002 0.000 1.139 63 R CA 1.864 57.964 56.100 -0.000 0.000 0.952 63 R CB -0.420 29.878 30.300 -0.004 0.000 0.854 63 R HN 0.688 nan 8.270 nan 0.000 0.436 64 E N -0.002 120.197 120.200 -0.002 0.000 2.058 64 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 64 E C 2.141 178.743 176.600 0.004 0.000 0.997 64 E CA 1.091 57.488 56.400 -0.005 0.000 0.801 64 E CB -0.156 29.542 29.700 -0.003 0.000 0.746 64 E HN 0.263 nan 8.360 nan 0.000 0.450 65 R N 1.036 121.543 120.500 0.011 0.000 2.081 65 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 65 R C 2.256 178.571 176.300 0.025 0.000 1.131 65 R CA 1.667 57.781 56.100 0.022 0.000 0.960 65 R CB -0.028 30.285 30.300 0.021 0.000 0.856 65 R HN 0.220 nan 8.270 nan 0.000 0.436 66 Q N 0.160 119.970 119.800 0.018 0.000 2.096 66 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 66 Q C 2.065 178.078 176.000 0.022 0.000 0.982 66 Q CA 2.005 57.820 55.803 0.019 0.000 0.850 66 Q CB 0.012 28.757 28.738 0.012 0.000 0.901 66 Q HN 0.356 nan 8.270 nan 0.000 0.422 67 K N 0.557 120.963 120.400 0.010 0.000 1.973 67 K HA -0.138 4.182 4.320 -0.000 0.000 0.212 67 K C 2.071 178.683 176.600 0.020 0.000 1.047 67 K CA 1.055 57.342 56.287 0.000 0.000 0.937 67 K CB -0.086 32.395 32.500 -0.032 0.000 0.721 67 K HN 0.006 nan 8.250 nan 0.000 0.440 68 K N 1.018 121.428 120.400 0.016 0.000 2.077 68 K HA -0.211 4.109 4.320 -0.000 0.000 0.213 68 K C 2.159 178.821 176.600 0.103 0.000 1.051 68 K CA 1.618 57.935 56.287 0.049 0.000 0.929 68 K CB -0.336 32.212 32.500 0.079 0.000 0.715 68 K HN 0.231 nan 8.250 nan 0.000 0.451 69 R N 0.096 120.647 120.500 0.084 0.000 2.090 69 R HA -0.015 4.325 4.340 -0.000 0.000 0.228 69 R C 2.414 178.756 176.300 0.069 0.000 1.110 69 R CA 1.013 57.162 56.100 0.081 0.000 0.973 69 R CB -0.327 30.007 30.300 0.057 0.000 0.869 69 R HN 0.207 nan 8.270 nan 0.000 0.440 70 A N 0.334 123.193 122.820 0.065 0.000 1.972 70 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 70 A C 1.759 179.392 177.584 0.080 0.000 1.169 70 A CA 0.961 53.033 52.037 0.058 0.000 0.635 70 A CB -0.518 18.513 19.000 0.051 0.000 0.810 70 A HN 0.428 nan 8.150 nan 0.000 0.446 71 Y N 0.113 120.377 120.300 -0.061 0.000 2.578 71 Y HA 0.281 4.831 4.550 -0.000 0.000 0.297 71 Y C 1.562 177.430 175.900 -0.053 0.000 1.176 71 Y CA 0.428 58.462 58.100 -0.111 0.000 1.315 71 Y CB -0.240 38.074 38.460 -0.245 0.000 1.031 71 Y HN 0.466 nan 8.280 nan 0.000 0.524 72 G N -0.573 108.223 108.800 -0.006 0.000 2.176 72 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.232 72 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.232 72 G C -0.092 174.969 174.900 0.268 0.000 0.986 72 G CA 0.231 45.363 45.100 0.053 0.000 0.643 72 G HN 0.459 nan 8.290 nan 0.000 0.522 73 H N -0.364 118.726 119.070 0.034 0.000 2.517 73 H HA 0.657 5.213 4.556 -0.000 0.000 0.346 73 H C 1.264 176.616 175.328 0.040 0.000 1.222 73 H CA 0.155 56.234 56.048 0.052 0.000 1.314 73 H CB 0.463 30.294 29.762 0.115 0.000 1.609 73 H HN 0.341 nan 8.280 nan 0.000 0.571 74 Q N -0.351 119.534 119.800 0.142 0.000 2.481 74 Q HA -0.217 4.123 4.340 -0.000 0.000 0.272 74 Q C -0.415 175.616 176.000 0.051 0.000 1.157 74 Q CA 0.799 56.649 55.803 0.079 0.000 0.935 74 Q CB -1.056 27.734 28.738 0.086 0.000 1.338 74 Q HN 0.578 nan 8.270 nan 0.000 0.494 75 K N -0.447 119.975 120.400 0.038 0.000 2.826 75 K HA 0.234 4.554 4.320 -0.000 0.000 0.206 75 K C 0.646 177.250 176.600 0.007 0.000 1.116 75 K CA 0.244 56.546 56.287 0.024 0.000 1.045 75 K CB 1.168 33.686 32.500 0.029 0.000 0.758 75 K HN 0.268 nan 8.250 nan 0.000 0.465 76 G N 0.361 109.161 108.800 -0.001 0.000 2.631 76 G HA2 0.197 4.157 3.960 -0.000 0.000 0.271 76 G HA3 0.197 4.157 3.960 -0.000 0.000 0.271 76 G C 1.075 175.973 174.900 -0.005 0.000 1.302 76 G CA 0.123 45.217 45.100 -0.011 0.000 1.002 76 G HN 0.182 nan 8.290 nan 0.000 0.519 77 A N -0.719 122.097 122.820 -0.007 0.000 1.972 77 A HA 0.083 4.403 4.320 -0.000 0.000 0.219 77 A C 2.418 180.001 177.584 -0.002 0.000 1.169 77 A CA 2.107 54.142 52.037 -0.004 0.000 0.635 77 A CB -0.710 18.287 19.000 -0.006 0.000 0.810 77 A HN 1.120 nan 8.150 nan 0.000 0.446 78 G N -1.691 107.107 108.800 -0.003 0.000 2.848 78 G HA2 0.179 4.139 3.960 -0.000 0.000 0.208 78 G HA3 0.179 4.139 3.960 -0.000 0.000 0.208 78 G C 1.153 176.055 174.900 0.003 0.000 1.152 78 G CA 0.919 46.019 45.100 -0.000 0.000 0.789 78 G HN 0.451 nan 8.290 nan 0.000 0.531 79 S N -0.620 115.082 115.700 0.004 0.000 2.526 79 S HA 0.230 4.700 4.470 -0.000 0.000 0.220 79 S C 1.025 175.630 174.600 0.008 0.000 1.017 79 S CA -0.492 57.713 58.200 0.008 0.000 0.930 79 S CB 0.554 63.761 63.200 0.012 0.000 0.856 79 S HN 0.325 nan 8.310 nan 0.000 0.497 80 R N 1.072 121.575 120.500 0.006 0.000 2.357 80 R HA 0.387 4.727 4.340 -0.000 0.000 0.296 80 R C 0.476 176.779 176.300 0.005 0.000 1.052 80 R CA -0.153 55.950 56.100 0.006 0.000 0.988 80 R CB 0.669 30.972 30.300 0.004 0.000 1.025 80 R HN -0.110 nan 8.270 nan 0.000 0.469 81 K N 0.597 121.000 120.400 0.005 0.000 2.424 81 K HA 0.202 4.522 4.320 -0.000 0.000 0.198 81 K C 0.504 177.107 176.600 0.004 0.000 1.190 81 K CA 0.379 56.669 56.287 0.004 0.000 0.935 81 K CB 0.886 33.389 32.500 0.005 0.000 1.087 81 K HN 0.701 nan 8.250 nan 0.000 0.524 82 G N 0.615 109.417 108.800 0.005 0.000 2.451 82 G HA2 0.315 4.275 3.960 -0.000 0.000 0.303 82 G HA3 0.315 4.275 3.960 -0.000 0.000 0.303 82 G C -0.884 174.018 174.900 0.004 0.000 1.166 82 G CA -0.371 44.732 45.100 0.004 0.000 0.884 82 G HN 0.005 nan 8.290 nan 0.000 0.514 83 K N 0.076 120.478 120.400 0.003 0.000 2.319 83 K HA 0.399 4.719 4.320 -0.000 0.000 0.265 83 K C 1.500 178.102 176.600 0.003 0.000 1.000 83 K CA 0.605 56.893 56.287 0.002 0.000 0.943 83 K CB 0.845 33.345 32.500 0.001 0.000 0.950 83 K HN 0.402 nan 8.250 nan 0.000 0.485 84 A N 2.763 125.585 122.820 0.003 0.000 1.873 84 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 84 A C 1.990 179.578 177.584 0.007 0.000 1.193 84 A CA 2.278 54.317 52.037 0.005 0.000 0.629 84 A CB -1.523 17.479 19.000 0.003 0.000 0.826 84 A HN 0.875 nan 8.150 nan 0.000 0.447 85 G N -1.489 107.314 108.800 0.005 0.000 2.586 85 G HA2 0.135 4.095 3.960 -0.000 0.000 0.215 85 G HA3 0.135 4.095 3.960 -0.000 0.000 0.215 85 G C 1.283 176.188 174.900 0.008 0.000 1.128 85 G CA 1.238 46.343 45.100 0.007 0.000 0.774 85 G HN 0.857 nan 8.290 nan 0.000 0.543 86 A N 0.286 123.110 122.820 0.007 0.000 2.014 86 A HA 0.288 4.608 4.320 -0.000 0.000 0.210 86 A C 2.324 179.914 177.584 0.009 0.000 1.188 86 A CA 0.470 52.511 52.037 0.008 0.000 0.731 86 A CB 0.001 19.005 19.000 0.006 0.000 0.858 86 A HN 0.293 nan 8.150 nan 0.000 0.464 87 R N -0.992 119.513 120.500 0.009 0.000 2.193 87 R HA 0.089 4.429 4.340 -0.000 0.000 0.213 87 R C 0.601 176.908 176.300 0.013 0.000 1.055 87 R CA 0.881 56.987 56.100 0.011 0.000 0.995 87 R CB 0.156 30.462 30.300 0.010 0.000 0.893 87 R HN 0.572 nan 8.270 nan 0.000 0.459 88 Q N 0.737 120.545 119.800 0.014 0.000 2.309 88 Q HA 0.107 4.447 4.340 -0.000 0.000 0.254 88 Q C -1.551 174.462 176.000 0.022 0.000 0.938 88 Q CA -0.452 55.362 55.803 0.018 0.000 0.789 88 Q CB 1.223 29.973 28.738 0.019 0.000 1.313 88 Q HN 0.014 nan 8.270 nan 0.000 0.438 89 N N 2.148 120.863 118.700 0.025 0.000 2.427 89 N HA -0.048 4.692 4.740 -0.000 0.000 0.269 89 N C 0.946 176.482 175.510 0.042 0.000 1.235 89 N CA 0.840 53.907 53.050 0.029 0.000 0.934 89 N CB 1.108 39.613 38.487 0.029 0.000 1.121 89 N HN 0.808 nan 8.380 nan 0.000 0.480 90 S N 4.514 120.237 115.700 0.039 0.000 2.365 90 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 90 S C 1.745 176.403 174.600 0.097 0.000 1.039 90 S CA 0.831 59.065 58.200 0.056 0.000 1.033 90 S CB -0.193 63.025 63.200 0.029 0.000 0.887 90 S HN 0.610 nan 8.310 nan 0.000 0.447 91 K N 1.227 121.673 120.400 0.077 0.000 2.063 91 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 91 K C 2.312 179.018 176.600 0.177 0.000 1.048 91 K CA 1.958 58.318 56.287 0.121 0.000 0.928 91 K CB -0.473 32.068 32.500 0.069 0.000 0.713 91 K HN 0.665 nan 8.250 nan 0.000 0.442 92 E N 0.309 120.573 120.200 0.107 0.000 2.110 92 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 92 E C 1.641 178.287 176.600 0.077 0.000 0.988 92 E CA 1.656 58.105 56.400 0.081 0.000 0.804 92 E CB -0.052 29.677 29.700 0.050 0.000 0.745 92 E HN 0.282 nan 8.360 nan 0.000 0.458 93 D N -0.242 120.213 120.400 0.091 0.000 2.117 93 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 93 D C 1.578 177.937 176.300 0.098 0.000 0.982 93 D CA 1.210 55.256 54.000 0.077 0.000 0.828 93 D CB -0.311 40.538 40.800 0.080 0.000 0.967 93 D HN 0.401 nan 8.370 nan 0.000 0.464 94 W N 1.714 123.006 121.300 -0.012 0.000 2.374 94 W HA -0.129 4.531 4.660 -0.000 0.000 0.288 94 W C 1.336 177.845 176.519 -0.017 0.000 1.218 94 W CA 1.152 58.486 57.345 -0.017 0.000 1.245 94 W CB -0.131 29.315 29.460 -0.023 0.000 1.126 94 W HN 0.085 nan 8.180 nan 0.000 0.545 95 E N 0.357 120.502 120.200 -0.092 0.000 2.072 95 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 95 E C 2.380 178.841 176.600 -0.231 0.000 0.985 95 E CA 1.533 57.810 56.400 -0.205 0.000 0.801 95 E CB -0.543 29.155 29.700 -0.004 0.000 0.750 95 E HN 0.081 nan 8.360 nan 0.000 0.452 96 S N 0.763 116.384 115.700 -0.130 0.000 2.354 96 S HA -0.198 4.272 4.470 -0.000 0.000 0.219 96 S C 1.996 176.497 174.600 -0.165 0.000 1.035 96 S CA 1.281 59.416 58.200 -0.107 0.000 1.037 96 S CB -0.054 63.116 63.200 -0.051 0.000 0.956 96 S HN 0.141 nan 8.310 nan 0.000 0.428 97 R N 0.224 120.614 120.500 -0.184 0.000 2.097 97 R HA -0.066 4.274 4.340 -0.000 0.000 0.236 97 R C 2.266 178.365 176.300 -0.335 0.000 1.135 97 R CA 1.714 57.691 56.100 -0.206 0.000 0.934 97 R CB -0.612 29.601 30.300 -0.145 0.000 0.846 97 R HN 0.383 nan 8.270 nan 0.000 0.431 98 I N 1.166 121.351 120.570 -0.642 0.000 2.454 98 I HA -0.222 3.948 4.170 -0.000 0.000 0.254 98 I C 2.003 177.874 176.117 -0.409 0.000 1.156 98 I CA 1.400 62.266 61.300 -0.723 0.000 1.433 98 I CB -0.449 36.722 38.000 -1.382 0.000 1.082 98 I HN 0.178 nan 8.210 nan 0.000 0.432 99 R N -0.109 120.206 120.500 -0.309 0.000 2.093 99 R HA -0.006 4.334 4.340 -0.000 0.000 0.224 99 R C 2.322 178.552 176.300 -0.116 0.000 1.101 99 R CA 1.187 57.184 56.100 -0.171 0.000 0.979 99 R CB -0.231 29.994 30.300 -0.125 0.000 0.877 99 R HN 0.321 nan 8.270 nan 0.000 0.441 100 A N 1.252 123.999 122.820 -0.122 0.000 1.858 100 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 100 A C 2.035 179.576 177.584 -0.073 0.000 1.190 100 A CA 1.316 53.305 52.037 -0.080 0.000 0.617 100 A CB -0.489 18.465 19.000 -0.076 0.000 0.827 100 A HN 0.306 nan 8.150 nan 0.000 0.443 101 Q N -0.831 118.907 119.800 -0.104 0.000 2.135 101 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 101 Q C 2.321 178.286 176.000 -0.059 0.000 0.981 101 Q CA 1.675 57.425 55.803 -0.089 0.000 0.856 101 Q CB -0.182 28.499 28.738 -0.095 0.000 0.902 101 Q HN 0.611 nan 8.270 nan 0.000 0.425 102 R N -0.517 119.940 120.500 -0.073 0.000 2.148 102 R HA -0.034 4.306 4.340 -0.000 0.000 0.223 102 R C 2.208 178.571 176.300 0.106 0.000 1.088 102 R CA 1.334 57.446 56.100 0.021 0.000 0.985 102 R CB -0.027 30.267 30.300 -0.010 0.000 0.880 102 R HN 0.172 nan 8.270 nan 0.000 0.451 103 T N 0.840 115.419 114.554 0.041 0.000 2.812 103 T HA -0.109 4.241 4.350 -0.000 0.000 0.264 103 T C 1.612 176.343 174.700 0.052 0.000 1.042 103 T CA 1.186 63.315 62.100 0.047 0.000 1.140 103 T CB -0.022 68.853 68.868 0.011 0.000 0.870 103 T HN 0.043 nan 8.240 nan 0.000 0.445 104 K N 1.646 122.063 120.400 0.029 0.000 1.991 104 K HA 0.024 4.344 4.320 -0.000 0.000 0.212 104 K C 2.070 178.709 176.600 0.066 0.000 1.049 104 K CA 1.450 57.750 56.287 0.022 0.000 0.932 104 K CB -0.951 31.540 32.500 -0.015 0.000 0.717 104 K HN 0.273 nan 8.250 nan 0.000 0.441 105 L N 0.305 121.595 121.223 0.110 0.000 2.129 105 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 105 L C 2.772 179.838 176.870 0.327 0.000 1.087 105 L CA 1.649 56.632 54.840 0.239 0.000 0.757 105 L CB -0.477 41.748 42.059 0.277 0.000 0.896 105 L HN 0.295 nan 8.230 nan 0.000 0.434 106 R N 0.355 121.012 120.500 0.263 0.000 2.092 106 R HA -0.151 4.189 4.340 -0.000 0.000 0.231 106 R C 2.118 178.423 176.300 0.009 0.000 1.119 106 R CA 1.341 57.512 56.100 0.119 0.000 0.970 106 R CB 0.046 30.415 30.300 0.114 0.000 0.864 106 R HN 0.484 nan 8.270 nan 0.000 0.440 107 E N 0.573 120.791 120.200 0.031 0.000 2.016 107 E HA -0.178 4.172 4.350 -0.000 0.000 0.190 107 E C 2.126 178.724 176.600 -0.004 0.000 0.985 107 E CA 1.171 57.574 56.400 0.004 0.000 0.802 107 E CB -0.215 29.490 29.700 0.009 0.000 0.762 107 E HN 0.301 nan 8.360 nan 0.000 0.448 108 L N 0.886 122.120 121.223 0.019 0.000 2.137 108 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 108 L C 2.785 179.653 176.870 -0.003 0.000 1.085 108 L CA 1.278 56.129 54.840 0.019 0.000 0.760 108 L CB -0.541 41.547 42.059 0.047 0.000 0.893 108 L HN 0.142 nan 8.230 nan 0.000 0.434 109 R N 0.244 120.721 120.500 -0.038 0.000 2.057 109 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 109 R C 1.978 178.212 176.300 -0.110 0.000 1.136 109 R CA 1.702 57.728 56.100 -0.124 0.000 0.952 109 R CB -0.076 29.999 30.300 -0.374 0.000 0.848 109 R HN 0.346 nan 8.270 nan 0.000 0.430 110 D N 0.474 120.811 120.400 -0.104 0.000 2.123 110 D HA -0.231 4.409 4.640 -0.000 0.000 0.196 110 D C 1.600 177.871 176.300 -0.049 0.000 0.992 110 D CA 1.308 55.262 54.000 -0.077 0.000 0.833 110 D CB -0.340 40.422 40.800 -0.063 0.000 0.954 110 D HN 0.484 nan 8.370 nan 0.000 0.455 111 E N 0.405 120.582 120.200 -0.037 0.000 2.331 111 E HA -0.146 4.204 4.350 -0.000 0.000 0.199 111 E C 1.292 177.879 176.600 -0.021 0.000 1.008 111 E CA 1.116 57.502 56.400 -0.024 0.000 0.843 111 E CB -0.079 29.612 29.700 -0.015 0.000 0.761 111 E HN 0.340 nan 8.360 nan 0.000 0.507 112 G N -0.663 108.121 108.800 -0.027 0.000 2.258 112 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.233 112 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.233 112 G C 1.107 176.002 174.900 -0.010 0.000 1.006 112 G CA 0.628 45.715 45.100 -0.020 0.000 0.620 112 G HN 0.359 nan 8.290 nan 0.000 0.511 113 T N 0.900 115.452 114.554 -0.004 0.000 2.665 113 T HA 0.051 4.401 4.350 -0.000 0.000 0.268 113 T C 1.238 175.948 174.700 0.017 0.000 1.035 113 T CA 1.371 63.474 62.100 0.005 0.000 1.151 113 T CB -0.062 68.810 68.868 0.007 0.000 0.862 113 T HN 0.395 nan 8.240 nan 0.000 0.438 114 L N 1.674 122.913 121.223 0.026 0.000 2.325 114 L HA 0.422 4.762 4.340 -0.000 0.000 0.278 114 L C 0.377 177.270 176.870 0.040 0.000 1.023 114 L CA -0.893 53.980 54.840 0.055 0.000 0.811 114 L CB 1.596 43.723 42.059 0.113 0.000 1.249 114 L HN 0.164 nan 8.230 nan 0.000 0.431 115 S N -0.378 115.354 115.700 0.054 0.000 2.586 115 S HA 0.132 4.602 4.470 -0.000 0.000 0.274 115 S C 0.750 175.392 174.600 0.070 0.000 1.281 115 S CA -0.613 57.610 58.200 0.039 0.000 1.035 115 S CB 1.460 64.682 63.200 0.037 0.000 0.962 115 S HN 0.666 nan 8.310 nan 0.000 0.512 116 S N 0.921 116.642 115.700 0.034 0.000 3.170 116 S HA 0.041 4.511 4.470 -0.000 0.000 0.252 116 S C 0.966 175.636 174.600 0.117 0.000 1.047 116 S CA 0.159 58.395 58.200 0.059 0.000 1.194 116 S CB -1.417 61.778 63.200 -0.008 0.000 0.916 116 S HN 1.084 nan 8.310 nan 0.000 0.506 117 S N -0.260 115.516 115.700 0.128 0.000 2.917 117 S HA 0.080 4.550 4.470 -0.000 0.000 0.269 117 S C 1.489 176.161 174.600 0.120 0.000 1.072 117 S CA -0.293 57.970 58.200 0.106 0.000 0.967 117 S CB -0.423 62.818 63.200 0.069 0.000 0.906 117 S HN 0.451 nan 8.310 nan 0.000 0.463 118 Q N 0.257 120.135 119.800 0.130 0.000 2.123 118 Q HA 0.030 4.370 4.340 -0.000 0.000 0.199 118 Q C 1.797 177.898 176.000 0.168 0.000 0.966 118 Q CA 1.485 57.366 55.803 0.131 0.000 0.845 118 Q CB -0.431 28.374 28.738 0.111 0.000 0.907 118 Q HN 0.702 nan 8.270 nan 0.000 0.439 119 Y N 2.001 122.339 120.300 0.064 0.000 2.089 119 Y HA -0.287 4.263 4.550 -0.000 0.000 0.282 119 Y C 2.521 178.485 175.900 0.107 0.000 1.139 119 Y CA 1.927 60.071 58.100 0.075 0.000 1.123 119 Y CB -0.149 38.330 38.460 0.032 0.000 0.980 119 Y HN -0.109 nan 8.280 nan 0.000 0.493 120 R N 1.210 121.750 120.500 0.067 0.000 2.113 120 R HA -0.225 4.115 4.340 -0.000 0.000 0.244 120 R C 2.227 178.532 176.300 0.008 0.000 1.142 120 R CA 2.233 58.314 56.100 -0.033 0.000 0.953 120 R CB -1.200 29.138 30.300 0.064 0.000 0.860 120 R HN 0.649 nan 8.270 nan 0.000 0.438 121 D N -0.443 119.994 120.400 0.061 0.000 2.097 121 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 121 D C 1.886 178.251 176.300 0.108 0.000 0.989 121 D CA 1.587 55.640 54.000 0.088 0.000 0.827 121 D CB 0.065 40.931 40.800 0.111 0.000 0.966 121 D HN 0.314 nan 8.370 nan 0.000 0.456 122 L N -0.251 121.043 121.223 0.119 0.000 2.027 122 L HA -0.178 4.162 4.340 -0.000 0.000 0.206 122 L C 2.664 179.624 176.870 0.150 0.000 1.074 122 L CA 0.982 55.929 54.840 0.179 0.000 0.745 122 L CB -0.721 41.413 42.059 0.125 0.000 0.898 122 L HN 0.137 nan 8.230 nan 0.000 0.433 123 Y N 1.392 121.583 120.300 -0.182 0.000 2.081 123 Y HA -0.362 4.188 4.550 -0.000 0.000 0.280 123 Y C 2.355 178.206 175.900 -0.082 0.000 1.163 123 Y CA 2.089 60.049 58.100 -0.234 0.000 1.135 123 Y CB -0.183 37.960 38.460 -0.529 0.000 0.970 123 Y HN 0.240 nan 8.280 nan 0.000 0.498 124 D N -0.071 120.428 120.400 0.164 0.000 2.178 124 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 124 D C 1.945 178.238 176.300 -0.011 0.000 0.980 124 D CA 1.402 55.455 54.000 0.089 0.000 0.842 124 D CB -0.199 40.657 40.800 0.093 0.000 0.948 124 D HN 0.447 nan 8.370 nan 0.000 0.472 125 K N 0.370 120.758 120.400 -0.020 0.000 2.103 125 K HA 0.053 4.373 4.320 -0.000 0.000 0.204 125 K C 2.090 178.534 176.600 -0.261 0.000 1.052 125 K CA 0.839 57.025 56.287 -0.168 0.000 0.945 125 K CB 0.070 32.430 32.500 -0.232 0.000 0.722 125 K HN 0.011 nan 8.250 nan 0.000 0.443 126 A N 1.105 123.889 122.820 -0.059 0.000 1.898 126 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 126 A C 2.346 179.913 177.584 -0.028 0.000 1.181 126 A CA 1.751 53.789 52.037 0.001 0.000 0.620 126 A CB -1.023 18.024 19.000 0.079 0.000 0.819 126 A HN 0.402 nan 8.150 nan 0.000 0.442 127 G N -0.915 107.832 108.800 -0.088 0.000 2.509 127 G HA2 0.132 4.092 3.960 -0.000 0.000 0.218 127 G HA3 0.132 4.092 3.960 -0.000 0.000 0.218 127 G C 1.174 176.127 174.900 0.088 0.000 1.124 127 G CA 1.051 46.168 45.100 0.028 0.000 0.776 127 G HN 0.738 nan 8.290 nan 0.000 0.547 128 G N -0.641 108.151 108.800 -0.013 0.000 3.088 128 G HA2 0.393 4.353 3.960 -0.000 0.000 0.217 128 G HA3 0.393 4.353 3.960 -0.000 0.000 0.217 128 G C 1.074 175.928 174.900 -0.076 0.000 1.159 128 G CA 0.410 45.473 45.100 -0.062 0.000 0.760 128 G HN 1.231 nan 8.290 nan 0.000 0.550 129 G N 0.540 109.348 108.800 0.013 0.000 2.272 129 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.280 129 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.280 129 G C 0.764 175.569 174.900 -0.159 0.000 1.067 129 G CA 0.392 45.521 45.100 0.048 0.000 0.902 129 G HN 0.359 nan 8.290 nan 0.000 0.500 130 E N -1.091 118.849 120.200 -0.433 0.000 2.318 130 E HA 0.135 4.485 4.350 -0.000 0.000 0.193 130 E C 0.692 176.844 176.600 -0.747 0.000 0.998 130 E CA 0.608 56.581 56.400 -0.712 0.000 0.859 130 E CB 0.134 29.159 29.700 -1.126 0.000 0.812 130 E HN 0.655 nan 8.360 nan 0.000 0.492 131 F N 0.832 120.734 119.950 -0.080 0.000 2.444 131 F HA 0.253 4.780 4.527 -0.000 0.000 0.342 131 F C 1.262 177.049 175.800 -0.023 0.000 1.121 131 F CA -1.055 56.905 58.000 -0.067 0.000 0.997 131 F CB 1.407 40.355 39.000 -0.087 0.000 1.130 131 F HN -0.298 nan 8.300 nan 0.000 0.454 132 D N 0.805 121.296 120.400 0.152 0.000 2.084 132 D HA -0.072 4.568 4.640 -0.000 0.000 0.196 132 D C 0.982 177.331 176.300 0.082 0.000 0.985 132 D CA 1.445 55.503 54.000 0.097 0.000 0.826 132 D CB 0.076 40.919 40.800 0.072 0.000 0.978 132 D HN 0.507 nan 8.370 nan 0.000 0.456 133 S N -1.476 114.271 115.700 0.079 0.000 2.806 133 S HA 0.385 4.855 4.470 -0.000 0.000 0.306 133 S C 1.049 175.659 174.600 0.017 0.000 1.167 133 S CA -0.728 57.492 58.200 0.034 0.000 0.847 133 S CB 1.596 64.809 63.200 0.021 0.000 1.216 133 S HN -0.142 nan 8.310 nan 0.000 0.532 134 V N 1.369 121.272 119.914 -0.018 0.000 2.307 134 V HA -0.077 4.043 4.120 -0.000 0.000 0.245 134 V C 3.057 179.123 176.094 -0.047 0.000 1.045 134 V CA 2.418 64.689 62.300 -0.048 0.000 1.024 134 V CB -1.803 29.994 31.823 -0.044 0.000 0.651 134 V HN 0.983 nan 8.190 nan 0.000 0.449 135 A N 0.360 123.169 122.820 -0.019 0.000 1.869 135 A HA -0.381 3.939 4.320 -0.000 0.000 0.218 135 A C 2.059 179.644 177.584 0.002 0.000 1.203 135 A CA 2.581 54.613 52.037 -0.008 0.000 0.638 135 A CB -1.052 17.951 19.000 0.005 0.000 0.831 135 A HN 0.568 nan 8.150 nan 0.000 0.450 136 D N -0.955 119.463 120.400 0.030 0.000 2.172 136 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 136 D C 1.736 178.069 176.300 0.055 0.000 0.999 136 D CA 1.447 55.493 54.000 0.077 0.000 0.856 136 D CB -0.190 40.683 40.800 0.121 0.000 0.934 136 D HN 0.321 nan 8.370 nan 0.000 0.453 137 L N 0.927 122.099 121.223 -0.085 0.000 1.976 137 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 137 L C 1.937 178.670 176.870 -0.228 0.000 1.071 137 L CA 1.844 56.423 54.840 -0.435 0.000 0.746 137 L CB -0.796 40.941 42.059 -0.536 0.000 0.890 137 L HN 0.061 nan 8.230 nan 0.000 0.432 138 E N -0.445 119.681 120.200 -0.125 0.000 2.070 138 E HA -0.286 4.064 4.350 -0.000 0.000 0.197 138 E C 2.277 178.866 176.600 -0.018 0.000 1.004 138 E CA 1.588 57.950 56.400 -0.063 0.000 0.805 138 E CB -0.303 29.373 29.700 -0.041 0.000 0.744 138 E HN 0.495 nan 8.360 nan 0.000 0.451 139 R N -0.056 120.451 120.500 0.011 0.000 2.103 139 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 139 R C 2.377 178.719 176.300 0.069 0.000 1.142 139 R CA 1.724 57.848 56.100 0.040 0.000 0.960 139 R CB -0.490 29.846 30.300 0.061 0.000 0.858 139 R HN 0.303 nan 8.270 nan 0.000 0.439 140 Y N 1.373 121.665 120.300 -0.014 0.000 2.200 140 Y HA -0.158 4.392 4.550 0.000 0.000 0.290 140 Y C 2.037 177.936 175.900 -0.002 0.000 1.137 140 Y CA 1.400 59.519 58.100 0.033 0.000 1.163 140 Y CB -0.188 38.350 38.460 0.130 0.000 0.988 140 Y HN -0.053 nan 8.280 nan 0.000 0.518 141 I N 0.269 120.870 120.570 0.051 0.000 2.208 141 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 141 I C 0.624 176.691 176.117 -0.084 0.000 1.097 141 I CA 1.540 62.827 61.300 -0.022 0.000 1.363 141 I CB -0.508 37.486 38.000 -0.011 0.000 1.051 141 I HN 0.176 nan 8.210 nan 0.000 0.413 142 D N 2.401 122.762 120.400 -0.065 0.000 2.948 142 D HA 0.335 4.975 4.640 -0.000 0.000 0.241 142 D C 0.735 176.980 176.300 -0.093 0.000 1.198 142 D CA 0.672 54.635 54.000 -0.061 0.000 0.926 142 D CB -0.596 40.183 40.800 -0.034 0.000 1.151 142 D HN 0.363 nan 8.370 nan 0.000 0.441 143 A N 0.000 122.726 122.820 -0.156 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.925 52.037 -0.187 0.000 0.836 143 A CB 0.000 18.936 19.000 -0.107 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486