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 1vq6_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 0.000 174.702 174.700 0.004 0.000 1.109 1 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 2 D N 1.913 122.318 120.400 0.009 0.000 2.402 2 D HA 0.407 5.047 4.640 -0.000 0.000 0.252 2 D C 0.348 176.669 176.300 0.036 0.000 1.294 2 D CA -0.800 53.211 54.000 0.019 0.000 0.948 2 D CB 0.709 41.517 40.800 0.013 0.000 1.202 2 D HN 0.591 nan 8.370 nan 0.000 0.561 3 L N 2.463 123.726 121.223 0.067 0.000 2.653 3 L HA 0.121 4.461 4.340 -0.000 0.000 0.231 3 L C 1.912 178.883 176.870 0.168 0.000 1.153 3 L CA -0.018 54.903 54.840 0.134 0.000 0.933 3 L CB -0.199 42.001 42.059 0.235 0.000 1.175 3 L HN 0.310 nan 8.230 nan 0.000 0.473 4 S N 0.226 115.975 115.700 0.081 0.000 2.399 4 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 4 S C 2.208 176.846 174.600 0.064 0.000 1.022 4 S CA 0.857 59.088 58.200 0.052 0.000 0.983 4 S CB -0.167 63.044 63.200 0.019 0.000 0.803 4 S HN 0.425 nan 8.310 nan 0.000 0.480 5 A N 1.847 124.705 122.820 0.065 0.000 1.877 5 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 5 A C 2.310 179.946 177.584 0.086 0.000 1.186 5 A CA 1.624 53.694 52.037 0.056 0.000 0.620 5 A CB -0.850 18.172 19.000 0.037 0.000 0.822 5 A HN 0.500 nan 8.150 nan 0.000 0.443 6 Q N 0.078 119.954 119.800 0.127 0.000 2.084 6 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 6 Q C 2.050 178.246 176.000 0.328 0.000 0.978 6 Q CA 1.565 57.475 55.803 0.179 0.000 0.844 6 Q CB -0.191 28.611 28.738 0.107 0.000 0.898 6 Q HN 0.411 nan 8.270 nan 0.000 0.426 7 K N 0.462 121.062 120.400 0.334 0.000 2.074 7 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 7 K C 2.007 178.646 176.600 0.064 0.000 1.048 7 K CA 1.458 57.796 56.287 0.085 0.000 0.926 7 K CB -0.281 32.143 32.500 -0.125 0.000 0.713 7 K HN 0.227 nan 8.250 nan 0.000 0.444 8 R N 0.766 121.304 120.500 0.064 0.000 2.075 8 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 8 R C 2.436 178.770 176.300 0.058 0.000 1.126 8 R CA 0.833 56.958 56.100 0.042 0.000 0.963 8 R CB -0.131 30.189 30.300 0.032 0.000 0.858 8 R HN 0.092 nan 8.270 nan 0.000 0.435 9 L N 0.256 121.526 121.223 0.079 0.000 2.027 9 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 9 L C 2.761 179.682 176.870 0.086 0.000 1.074 9 L CA 1.247 56.129 54.840 0.070 0.000 0.745 9 L CB -0.584 41.511 42.059 0.061 0.000 0.898 9 L HN 0.303 nan 8.230 nan 0.000 0.433 10 A N 0.213 123.119 122.820 0.143 0.000 1.883 10 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 10 A C 2.547 180.196 177.584 0.110 0.000 1.186 10 A CA 1.910 54.046 52.037 0.165 0.000 0.624 10 A CB -0.853 18.349 19.000 0.337 0.000 0.822 10 A HN 0.411 nan 8.150 nan 0.000 0.444 11 A N -0.200 122.669 122.820 0.082 0.000 1.917 11 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 11 A C 1.857 179.466 177.584 0.042 0.000 1.182 11 A CA 2.466 54.531 52.037 0.046 0.000 0.633 11 A CB -0.787 18.225 19.000 0.021 0.000 0.819 11 A HN 0.625 nan 8.150 nan 0.000 0.448 12 D N -1.409 119.016 120.400 0.042 0.000 2.137 12 D HA -0.084 4.556 4.640 -0.000 0.000 0.202 12 D C 1.798 178.119 176.300 0.035 0.000 0.970 12 D CA 1.171 55.191 54.000 0.033 0.000 0.837 12 D CB -0.076 40.741 40.800 0.029 0.000 0.981 12 D HN 0.108 nan 8.370 nan 0.000 0.475 13 V N 0.224 120.164 119.914 0.044 0.000 2.295 13 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 13 V C 2.150 178.269 176.094 0.042 0.000 1.049 13 V CA 1.520 63.845 62.300 0.041 0.000 1.024 13 V CB -0.331 31.520 31.823 0.046 0.000 0.648 13 V HN 0.319 nan 8.190 nan 0.000 0.447 14 L N -0.089 121.166 121.223 0.053 0.000 2.478 14 L HA 0.074 4.414 4.340 -0.000 0.000 0.223 14 L C 1.102 177.995 176.870 0.039 0.000 1.140 14 L CA 1.127 55.998 54.840 0.052 0.000 0.842 14 L CB -0.401 41.700 42.059 0.069 0.000 0.953 14 L HN 0.495 nan 8.230 nan 0.000 0.452 15 D N 0.984 121.405 120.400 0.034 0.000 2.956 15 D HA -0.178 4.462 4.640 -0.000 0.000 0.240 15 D C -0.945 175.370 176.300 0.024 0.000 1.141 15 D CA 0.249 54.264 54.000 0.025 0.000 0.820 15 D CB -0.467 40.346 40.800 0.021 0.000 0.988 15 D HN 0.026 nan 8.370 nan 0.000 0.417 16 V N 0.315 120.244 119.914 0.025 0.000 3.204 16 V HA 0.648 4.768 4.120 -0.000 0.000 0.298 16 V C 0.880 176.983 176.094 0.015 0.000 1.328 16 V CA -0.334 61.979 62.300 0.021 0.000 1.035 16 V CB 2.067 33.907 31.823 0.029 0.000 1.095 16 V HN 0.397 nan 8.190 nan 0.000 0.442 17 G N 1.598 110.403 108.800 0.009 0.000 2.305 17 G HA2 0.162 4.122 3.960 -0.000 0.000 0.243 17 G HA3 0.162 4.122 3.960 -0.000 0.000 0.243 17 G C 0.645 175.541 174.900 -0.007 0.000 1.288 17 G CA 0.001 45.102 45.100 0.001 0.000 0.901 17 G HN 0.898 nan 8.290 nan 0.000 0.516 18 K N 1.805 122.196 120.400 -0.015 0.000 2.173 18 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 18 K C 1.790 178.355 176.600 -0.058 0.000 1.046 18 K CA 1.448 57.712 56.287 -0.039 0.000 0.929 18 K CB 0.042 32.518 32.500 -0.039 0.000 0.720 18 K HN 0.474 nan 8.250 nan 0.000 0.453 19 N N 0.555 119.234 118.700 -0.036 0.000 2.521 19 N HA -0.056 4.684 4.740 -0.000 0.000 0.188 19 N C 1.091 176.590 175.510 -0.018 0.000 1.146 19 N CA 0.628 53.658 53.050 -0.033 0.000 0.893 19 N CB 0.242 38.717 38.487 -0.020 0.000 0.975 19 N HN 0.244 nan 8.380 nan 0.000 0.451 20 R N 0.385 120.879 120.500 -0.010 0.000 2.335 20 R HA 0.099 4.439 4.340 -0.000 0.000 0.210 20 R C 0.526 176.850 176.300 0.039 0.000 0.892 20 R CA -0.082 56.027 56.100 0.015 0.000 1.048 20 R CB 0.695 31.004 30.300 0.016 0.000 1.067 20 R HN -0.001 nan 8.270 nan 0.000 0.524 21 V N -1.068 118.847 119.914 0.001 0.000 2.686 21 V HA 0.271 4.391 4.120 -0.000 0.000 0.295 21 V C -0.776 175.331 176.094 0.023 0.000 1.055 21 V CA -0.751 61.563 62.300 0.025 0.000 1.050 21 V CB 0.922 32.718 31.823 -0.044 0.000 0.984 21 V HN 0.257 nan 8.190 nan 0.000 0.482 22 W N 6.056 127.335 121.300 -0.035 0.000 2.632 22 W HA 0.751 5.411 4.660 0.000 0.000 0.328 22 W C -1.693 174.984 176.519 0.263 0.000 1.044 22 W CA -1.297 56.053 57.345 0.010 0.000 1.225 22 W CB 1.919 31.401 29.460 0.038 0.000 1.396 22 W HN 0.522 nan 8.180 nan 0.000 0.499 23 F N 6.055 125.594 119.950 -0.685 0.000 2.427 23 F HA 0.194 4.721 4.527 -0.000 0.000 0.348 23 F C 0.647 175.666 175.800 -1.302 0.000 1.125 23 F CA -1.839 55.733 58.000 -0.713 0.000 0.989 23 F CB 0.700 39.475 39.000 -0.375 0.000 1.165 23 F HN 0.352 nan 8.300 nan 0.000 0.442 24 N N 5.820 123.789 118.700 -1.220 0.000 2.374 24 N HA -0.042 4.698 4.740 -0.000 0.000 0.269 24 N C -1.767 173.482 175.510 -0.436 0.000 1.310 24 N CA -0.602 51.837 53.050 -1.018 0.000 0.877 24 N CB 1.213 39.515 38.487 -0.309 0.000 1.096 24 N HN 0.214 nan 8.380 nan 0.000 0.484 25 P HA -0.127 nan 4.420 nan 0.000 0.217 25 P C 0.430 177.685 177.300 -0.075 0.000 1.148 25 P CA 1.361 64.384 63.100 -0.128 0.000 0.828 25 P CB 0.229 31.904 31.700 -0.042 0.000 0.783 26 E N -0.719 119.452 120.200 -0.048 0.000 2.347 26 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 26 E C 0.953 177.526 176.600 -0.044 0.000 1.008 26 E CA 0.557 56.943 56.400 -0.023 0.000 0.852 26 E CB -0.167 29.539 29.700 0.011 0.000 0.783 26 E HN 0.329 nan 8.360 nan 0.000 0.505 27 R N 0.567 121.018 120.500 -0.082 0.000 2.748 27 R HA 0.164 4.504 4.340 -0.000 0.000 0.395 27 R C 1.017 177.242 176.300 -0.124 0.000 1.128 27 R CA -0.089 55.955 56.100 -0.093 0.000 1.042 27 R CB 0.399 30.642 30.300 -0.095 0.000 1.392 27 R HN 0.147 nan 8.270 nan 0.000 0.582 28 Q N 0.158 119.897 119.800 -0.103 0.000 2.084 28 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 28 Q C 2.071 178.017 176.000 -0.090 0.000 0.978 28 Q CA 1.750 57.495 55.803 -0.097 0.000 0.844 28 Q CB -0.064 28.640 28.738 -0.056 0.000 0.898 28 Q HN 0.493 nan 8.270 nan 0.000 0.426 29 G N 1.721 110.479 108.800 -0.069 0.000 2.446 29 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 29 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 29 G C 1.044 175.902 174.900 -0.070 0.000 1.168 29 G CA 1.198 46.263 45.100 -0.057 0.000 0.771 29 G HN 0.270 nan 8.290 nan 0.000 0.551 30 D N 0.485 120.835 120.400 -0.082 0.000 2.149 30 D HA -0.033 4.607 4.640 -0.000 0.000 0.201 30 D C 2.573 178.799 176.300 -0.124 0.000 0.972 30 D CA 0.490 54.437 54.000 -0.088 0.000 0.835 30 D CB -0.010 40.741 40.800 -0.082 0.000 0.966 30 D HN 0.375 nan 8.370 nan 0.000 0.476 31 I N 1.409 121.872 120.570 -0.179 0.000 2.394 31 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 31 I C 2.568 178.572 176.117 -0.188 0.000 1.136 31 I CA 0.506 61.644 61.300 -0.269 0.000 1.425 31 I CB -0.175 37.546 38.000 -0.465 0.000 1.079 31 I HN -0.106 nan 8.210 nan 0.000 0.425 32 A N 0.770 123.515 122.820 -0.124 0.000 1.902 32 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 32 A C 1.877 179.424 177.584 -0.062 0.000 1.181 32 A CA 1.940 53.933 52.037 -0.074 0.000 0.623 32 A CB -0.506 18.463 19.000 -0.052 0.000 0.818 32 A HN 0.349 nan 8.150 nan 0.000 0.443 33 D N 0.368 120.729 120.400 -0.065 0.000 2.312 33 D HA 0.119 4.759 4.640 -0.000 0.000 0.211 33 D C 0.954 177.222 176.300 -0.053 0.000 0.964 33 D CA 0.937 54.907 54.000 -0.050 0.000 0.877 33 D CB -0.416 40.357 40.800 -0.046 0.000 0.924 33 D HN 0.417 nan 8.370 nan 0.000 0.515 34 A N 1.084 123.859 122.820 -0.075 0.000 2.484 34 A HA 0.127 4.447 4.320 -0.000 0.000 0.268 34 A C 1.044 178.600 177.584 -0.047 0.000 1.114 34 A CA 0.021 52.016 52.037 -0.071 0.000 0.780 34 A CB 0.047 18.980 19.000 -0.112 0.000 1.061 34 A HN 0.020 nan 8.150 nan 0.000 0.505 35 I N 1.685 122.236 120.570 -0.031 0.000 4.124 35 I HA 0.034 4.204 4.170 -0.000 0.000 0.311 35 I C 1.462 177.572 176.117 -0.011 0.000 1.259 35 I CA 1.437 62.726 61.300 -0.018 0.000 1.315 35 I CB -0.398 37.593 38.000 -0.015 0.000 1.223 35 I HN 0.719 nan 8.210 nan 0.000 0.441 36 T N -1.967 112.579 114.554 -0.013 0.000 2.952 36 T HA 0.402 4.752 4.350 -0.000 0.000 0.286 36 T C 1.136 175.834 174.700 -0.005 0.000 1.024 36 T CA -0.525 61.572 62.100 -0.006 0.000 1.029 36 T CB 2.233 71.097 68.868 -0.006 0.000 1.094 36 T HN -0.002 nan 8.240 nan 0.000 0.515 37 R N 0.156 120.658 120.500 0.002 0.000 2.105 37 R HA -0.116 4.224 4.340 -0.000 0.000 0.239 37 R C 2.276 178.578 176.300 0.003 0.000 1.135 37 R CA 1.791 57.895 56.100 0.007 0.000 0.967 37 R CB -0.338 29.968 30.300 0.011 0.000 0.861 37 R HN 0.804 nan 8.270 nan 0.000 0.442 38 E N 0.840 121.039 120.200 -0.000 0.000 2.077 38 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 38 E C 1.301 177.895 176.600 -0.009 0.000 0.989 38 E CA 1.622 58.021 56.400 -0.002 0.000 0.800 38 E CB -0.064 29.634 29.700 -0.003 0.000 0.746 38 E HN 0.185 nan 8.360 nan 0.000 0.452 39 D N -0.485 119.906 120.400 -0.015 0.000 2.123 39 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 39 D C 1.976 178.255 176.300 -0.035 0.000 0.992 39 D CA 1.203 55.187 54.000 -0.027 0.000 0.833 39 D CB -0.304 40.475 40.800 -0.034 0.000 0.954 39 D HN 0.123 nan 8.370 nan 0.000 0.455 40 V N 1.246 121.144 119.914 -0.028 0.000 2.270 40 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 40 V C 2.448 178.537 176.094 -0.009 0.000 1.043 40 V CA 1.602 63.886 62.300 -0.027 0.000 1.014 40 V CB -0.380 31.443 31.823 0.000 0.000 0.645 40 V HN 0.166 nan 8.190 nan 0.000 0.447 41 R N -0.117 120.386 120.500 0.004 0.000 2.139 41 R HA -0.254 4.086 4.340 -0.000 0.000 0.243 41 R C 2.277 178.581 176.300 0.007 0.000 1.145 41 R CA 1.873 57.980 56.100 0.012 0.000 0.976 41 R CB -0.386 29.921 30.300 0.012 0.000 0.866 41 R HN 0.653 nan 8.270 nan 0.000 0.449 42 E N 1.158 121.356 120.200 -0.004 0.000 2.047 42 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 42 E C 1.998 178.593 176.600 -0.009 0.000 0.987 42 E CA 0.802 57.198 56.400 -0.007 0.000 0.799 42 E CB 0.020 29.712 29.700 -0.014 0.000 0.752 42 E HN 0.262 nan 8.360 nan 0.000 0.449 43 L N 0.329 121.537 121.223 -0.025 0.000 2.191 43 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 43 L C 2.372 179.243 176.870 0.002 0.000 1.103 43 L CA 0.333 55.152 54.840 -0.035 0.000 0.769 43 L CB -0.145 41.858 42.059 -0.094 0.000 0.908 43 L HN 0.122 nan 8.230 nan 0.000 0.438 44 V N -0.193 119.732 119.914 0.018 0.000 2.307 44 V HA -0.282 3.838 4.120 -0.000 0.000 0.245 44 V C 2.082 178.204 176.094 0.048 0.000 1.045 44 V CA 1.949 64.280 62.300 0.051 0.000 1.024 44 V CB -0.458 31.395 31.823 0.051 0.000 0.651 44 V HN 0.439 nan 8.190 nan 0.000 0.449 45 D N 0.093 120.511 120.400 0.030 0.000 2.117 45 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 45 D C 2.079 178.396 176.300 0.029 0.000 0.987 45 D CA 1.209 55.225 54.000 0.026 0.000 0.829 45 D CB -0.317 40.493 40.800 0.017 0.000 0.961 45 D HN 0.537 nan 8.370 nan 0.000 0.460 46 E N -0.180 120.034 120.200 0.024 0.000 2.515 46 E HA 0.074 4.424 4.350 -0.000 0.000 0.201 46 E C 1.212 177.842 176.600 0.050 0.000 1.071 46 E CA 0.445 56.861 56.400 0.027 0.000 0.880 46 E CB -0.081 29.626 29.700 0.012 0.000 0.828 46 E HN 0.338 nan 8.360 nan 0.000 0.540 47 G N 0.583 109.424 108.800 0.068 0.000 2.155 47 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.257 47 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.257 47 G C 0.963 175.972 174.900 0.182 0.000 0.983 47 G CA 0.448 45.615 45.100 0.112 0.000 0.676 47 G HN 0.448 nan 8.290 nan 0.000 0.528 48 A N -0.929 121.961 122.820 0.117 0.000 2.014 48 A HA 0.547 4.867 4.320 -0.000 0.000 0.218 48 A C 1.145 178.787 177.584 0.096 0.000 1.163 48 A CA 1.204 53.290 52.037 0.082 0.000 0.652 48 A CB 0.126 19.106 19.000 -0.033 0.000 0.808 48 A HN 0.767 nan 8.150 nan 0.000 0.449 49 I N -0.095 120.561 120.570 0.143 0.000 2.436 49 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 49 I C -0.604 175.708 176.117 0.325 0.000 1.010 49 I CA -0.354 61.092 61.300 0.244 0.000 1.098 49 I CB 1.823 39.899 38.000 0.127 0.000 1.266 49 I HN 0.314 nan 8.210 nan 0.000 0.434 50 Q N 3.799 123.875 119.800 0.460 0.000 2.615 50 Q HA 0.799 5.139 4.340 -0.000 0.000 0.298 50 Q C -1.251 174.901 176.000 0.254 0.000 1.023 50 Q CA -1.062 54.929 55.803 0.313 0.000 0.768 50 Q CB 2.807 31.701 28.738 0.260 0.000 1.500 50 Q HN 0.715 nan 8.270 nan 0.000 0.441 51 A N 1.311 124.212 122.820 0.135 0.000 2.304 51 A HA 0.559 4.879 4.320 -0.000 0.000 0.314 51 A C -0.892 176.715 177.584 0.039 0.000 1.187 51 A CA -0.537 51.555 52.037 0.092 0.000 0.810 51 A CB 0.753 19.792 19.000 0.065 0.000 1.183 51 A HN 0.525 nan 8.150 nan 0.000 0.487 52 K N 1.367 121.787 120.400 0.033 0.000 2.276 52 K HA 0.224 4.544 4.320 -0.000 0.000 0.259 52 K C -0.349 176.244 176.600 -0.011 0.000 1.001 52 K CA 0.156 56.435 56.287 -0.014 0.000 0.927 52 K CB 0.396 32.894 32.500 -0.004 0.000 0.969 52 K HN 0.711 nan 8.250 nan 0.000 0.490 53 D N 1.817 122.202 120.400 -0.026 0.000 2.283 53 D HA 0.075 4.715 4.640 -0.000 0.000 0.248 53 D C -0.424 175.869 176.300 -0.012 0.000 1.072 53 D CA -0.237 53.753 54.000 -0.018 0.000 0.929 53 D CB 1.033 41.818 40.800 -0.025 0.000 1.182 53 D HN 0.363 nan 8.370 nan 0.000 0.433 54 K N 0.480 120.875 120.400 -0.007 0.000 2.211 54 K HA 0.285 4.605 4.320 -0.000 0.000 0.275 54 K C 0.134 176.731 176.600 -0.007 0.000 1.024 54 K CA -0.865 55.419 56.287 -0.005 0.000 0.887 54 K CB 1.990 34.489 32.500 -0.002 0.000 1.084 54 K HN 0.190 nan 8.250 nan 0.000 0.463 55 K N 1.718 122.114 120.400 -0.007 0.000 2.336 55 K HA 0.138 4.458 4.320 -0.000 0.000 0.262 55 K C -0.432 176.166 176.600 -0.005 0.000 0.992 55 K CA -0.090 56.193 56.287 -0.007 0.000 0.927 55 K CB 0.532 33.028 32.500 -0.006 0.000 0.956 55 K HN 0.884 nan 8.250 nan 0.000 0.495 56 G N 2.257 111.055 108.800 -0.005 0.000 2.662 56 G HA2 0.216 4.176 3.960 -0.000 0.000 0.302 56 G HA3 0.216 4.176 3.960 -0.000 0.000 0.302 56 G C -1.410 173.488 174.900 -0.003 0.000 1.389 56 G CA -0.852 44.246 45.100 -0.003 0.000 0.998 56 G HN 0.642 nan 8.290 nan 0.000 0.502 57 N N 0.748 119.447 118.700 -0.002 0.000 2.483 57 N HA 0.222 4.962 4.740 -0.000 0.000 0.264 57 N C 0.491 176.000 175.510 -0.002 0.000 1.197 57 N CA 0.196 53.245 53.050 -0.002 0.000 0.927 57 N CB 0.993 39.480 38.487 -0.001 0.000 1.065 57 N HN 0.332 nan 8.380 nan 0.000 0.461 58 S N 1.929 117.627 115.700 -0.003 0.000 2.510 58 S HA 0.123 4.593 4.470 -0.000 0.000 0.279 58 S C 1.184 175.783 174.600 -0.002 0.000 1.284 58 S CA -0.285 57.913 58.200 -0.003 0.000 1.059 58 S CB 0.692 63.890 63.200 -0.004 0.000 0.901 58 S HN 0.402 nan 8.310 nan 0.000 0.491 59 R N 2.065 122.564 120.500 -0.002 0.000 2.466 59 R HA 0.126 4.466 4.340 -0.000 0.000 0.279 59 R C 1.981 178.280 176.300 -0.002 0.000 0.976 59 R CA -0.057 56.042 56.100 -0.001 0.000 1.081 59 R CB -0.042 30.257 30.300 -0.000 0.000 1.215 59 R HN 0.796 nan 8.270 nan 0.000 0.546 60 G N 1.477 110.275 108.800 -0.003 0.000 2.484 60 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.215 60 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.215 60 G C 1.325 176.223 174.900 -0.003 0.000 1.219 60 G CA 0.308 45.406 45.100 -0.004 0.000 0.791 60 G HN 0.256 nan 8.290 nan 0.000 0.550 61 R N 0.744 121.243 120.500 -0.002 0.000 2.170 61 R HA -0.043 4.297 4.340 -0.000 0.000 0.242 61 R C 2.884 179.186 176.300 0.002 0.000 1.145 61 R CA 1.059 57.159 56.100 0.000 0.000 0.984 61 R CB -0.379 29.922 30.300 0.001 0.000 0.869 61 R HN 0.373 nan 8.270 nan 0.000 0.455 62 A N 1.355 124.177 122.820 0.002 0.000 1.898 62 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 62 A C 2.111 179.697 177.584 0.004 0.000 1.181 62 A CA 1.131 53.171 52.037 0.004 0.000 0.620 62 A CB -0.288 18.714 19.000 0.004 0.000 0.819 62 A HN 0.197 nan 8.150 nan 0.000 0.442 63 R N -0.140 120.360 120.500 0.000 0.000 2.073 63 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 63 R C 2.198 178.496 176.300 -0.004 0.000 1.134 63 R CA 1.657 57.756 56.100 -0.002 0.000 0.952 63 R CB -0.384 29.913 30.300 -0.005 0.000 0.850 63 R HN 0.675 nan 8.270 nan 0.000 0.433 64 E N 0.235 120.432 120.200 -0.006 0.000 2.033 64 E HA -0.287 4.063 4.350 -0.000 0.000 0.199 64 E C 2.129 178.728 176.600 -0.002 0.000 1.011 64 E CA 1.309 57.703 56.400 -0.010 0.000 0.815 64 E CB -0.188 29.506 29.700 -0.008 0.000 0.755 64 E HN 0.245 nan 8.360 nan 0.000 0.451 65 R N 0.995 121.499 120.500 0.007 0.000 2.096 65 R HA -0.243 4.097 4.340 -0.000 0.000 0.240 65 R C 2.329 178.642 176.300 0.022 0.000 1.139 65 R CA 1.933 58.044 56.100 0.018 0.000 0.952 65 R CB -0.108 30.203 30.300 0.019 0.000 0.854 65 R HN 0.235 nan 8.270 nan 0.000 0.436 66 Q N 0.067 119.876 119.800 0.016 0.000 2.112 66 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 66 Q C 2.102 178.115 176.000 0.022 0.000 0.987 66 Q CA 2.184 57.998 55.803 0.019 0.000 0.858 66 Q CB 0.020 28.765 28.738 0.012 0.000 0.905 66 Q HN 0.379 nan 8.270 nan 0.000 0.420 67 K N 0.357 120.761 120.400 0.007 0.000 1.985 67 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 67 K C 2.061 178.668 176.600 0.012 0.000 1.047 67 K CA 0.989 57.275 56.287 -0.003 0.000 0.932 67 K CB -0.055 32.422 32.500 -0.038 0.000 0.716 67 K HN 0.002 nan 8.250 nan 0.000 0.439 68 K N 1.015 121.418 120.400 0.005 0.000 2.089 68 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 68 K C 2.127 178.791 176.600 0.107 0.000 1.048 68 K CA 1.532 57.837 56.287 0.030 0.000 0.926 68 K CB -0.257 32.278 32.500 0.058 0.000 0.714 68 K HN 0.219 nan 8.250 nan 0.000 0.448 69 R N -0.005 120.549 120.500 0.090 0.000 2.119 69 R HA 0.033 4.373 4.340 -0.000 0.000 0.222 69 R C 2.281 178.634 176.300 0.088 0.000 1.088 69 R CA 0.869 57.025 56.100 0.095 0.000 0.984 69 R CB -0.191 30.147 30.300 0.063 0.000 0.884 69 R HN 0.162 nan 8.270 nan 0.000 0.447 70 A N 0.030 122.899 122.820 0.081 0.000 2.066 70 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 70 A C 1.608 179.261 177.584 0.116 0.000 1.157 70 A CA 0.761 52.844 52.037 0.076 0.000 0.670 70 A CB -0.340 18.695 19.000 0.060 0.000 0.804 70 A HN 0.398 nan 8.150 nan 0.000 0.453 71 Y N -0.111 120.173 120.300 -0.026 0.000 2.490 71 Y HA 0.317 4.867 4.550 -0.000 0.000 0.281 71 Y C 1.528 177.463 175.900 0.057 0.000 1.174 71 Y CA 0.333 58.403 58.100 -0.051 0.000 1.295 71 Y CB -0.036 38.304 38.460 -0.200 0.000 1.062 71 Y HN 0.436 nan 8.280 nan 0.000 0.522 72 G N -0.401 108.459 108.800 0.099 0.000 2.159 72 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.227 72 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.227 72 G C -0.212 174.848 174.900 0.268 0.000 0.986 72 G CA 0.151 45.319 45.100 0.114 0.000 0.651 72 G HN 0.451 nan 8.290 nan 0.000 0.523 73 H N -0.360 118.737 119.070 0.044 0.000 2.508 73 H HA 0.671 5.227 4.556 -0.000 0.000 0.344 73 H C 1.123 176.476 175.328 0.042 0.000 1.192 73 H CA 0.203 56.284 56.048 0.055 0.000 1.290 73 H CB 0.632 30.461 29.762 0.113 0.000 1.571 73 H HN 0.336 nan 8.280 nan 0.000 0.555 74 Q N 0.020 119.901 119.800 0.135 0.000 2.478 74 Q HA -0.206 4.134 4.340 -0.000 0.000 0.286 74 Q C -0.476 175.554 176.000 0.050 0.000 1.299 74 Q CA 0.680 56.529 55.803 0.078 0.000 0.826 74 Q CB -0.977 27.813 28.738 0.087 0.000 1.199 74 Q HN 0.598 nan 8.270 nan 0.000 0.451 75 K N -0.739 119.680 120.400 0.031 0.000 2.895 75 K HA 0.217 4.537 4.320 -0.000 0.000 0.200 75 K C 0.556 177.157 176.600 0.002 0.000 1.133 75 K CA 0.228 56.526 56.287 0.019 0.000 1.060 75 K CB 1.170 33.685 32.500 0.025 0.000 0.735 75 K HN 0.277 nan 8.250 nan 0.000 0.451 76 G N 0.276 109.073 108.800 -0.005 0.000 2.653 76 G HA2 0.246 4.206 3.960 -0.000 0.000 0.265 76 G HA3 0.246 4.206 3.960 -0.000 0.000 0.265 76 G C 1.080 175.976 174.900 -0.007 0.000 1.237 76 G CA 0.093 45.185 45.100 -0.014 0.000 0.946 76 G HN 0.166 nan 8.290 nan 0.000 0.522 77 A N -0.595 122.220 122.820 -0.009 0.000 1.978 77 A HA 0.056 4.376 4.320 -0.000 0.000 0.220 77 A C 2.429 180.011 177.584 -0.003 0.000 1.170 77 A CA 2.158 54.192 52.037 -0.006 0.000 0.636 77 A CB -0.718 18.278 19.000 -0.007 0.000 0.810 77 A HN 1.109 nan 8.150 nan 0.000 0.448 78 G N -1.760 107.038 108.800 -0.003 0.000 2.848 78 G HA2 0.159 4.119 3.960 -0.000 0.000 0.208 78 G HA3 0.159 4.119 3.960 -0.000 0.000 0.208 78 G C 1.223 176.124 174.900 0.003 0.000 1.152 78 G CA 0.978 46.078 45.100 -0.000 0.000 0.789 78 G HN 0.469 nan 8.290 nan 0.000 0.531 79 S N -0.622 115.080 115.700 0.004 0.000 2.526 79 S HA 0.229 4.699 4.470 -0.000 0.000 0.220 79 S C 1.039 175.644 174.600 0.008 0.000 1.017 79 S CA -0.501 57.704 58.200 0.008 0.000 0.930 79 S CB 0.595 63.802 63.200 0.012 0.000 0.856 79 S HN 0.323 nan 8.310 nan 0.000 0.497 80 R N 1.088 121.591 120.500 0.005 0.000 2.441 80 R HA 0.407 4.747 4.340 -0.000 0.000 0.284 80 R C 0.521 176.824 176.300 0.005 0.000 1.070 80 R CA -0.109 55.995 56.100 0.005 0.000 1.047 80 R CB 0.592 30.894 30.300 0.004 0.000 1.016 80 R HN -0.095 nan 8.270 nan 0.000 0.477 81 K N 0.424 120.827 120.400 0.005 0.000 2.493 81 K HA 0.194 4.514 4.320 -0.000 0.000 0.201 81 K C 0.472 177.075 176.600 0.004 0.000 1.355 81 K CA 0.424 56.714 56.287 0.004 0.000 0.953 81 K CB 0.805 33.308 32.500 0.005 0.000 1.316 81 K HN 0.699 nan 8.250 nan 0.000 0.522 82 G N 1.004 109.807 108.800 0.004 0.000 2.507 82 G HA2 0.270 4.230 3.960 -0.000 0.000 0.271 82 G HA3 0.270 4.230 3.960 -0.000 0.000 0.271 82 G C -0.683 174.219 174.900 0.003 0.000 1.189 82 G CA -0.302 44.800 45.100 0.004 0.000 0.859 82 G HN 0.034 nan 8.290 nan 0.000 0.542 83 K N 0.197 120.598 120.400 0.002 0.000 2.286 83 K HA 0.347 4.667 4.320 -0.000 0.000 0.256 83 K C 1.546 178.148 176.600 0.003 0.000 0.999 83 K CA 0.698 56.985 56.287 0.001 0.000 0.908 83 K CB 0.586 33.086 32.500 0.000 0.000 0.981 83 K HN 0.397 nan 8.250 nan 0.000 0.500 84 A N 2.302 125.123 122.820 0.002 0.000 1.865 84 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 84 A C 2.001 179.588 177.584 0.005 0.000 1.191 84 A CA 2.176 54.215 52.037 0.003 0.000 0.623 84 A CB -1.504 17.497 19.000 0.002 0.000 0.826 84 A HN 0.854 nan 8.150 nan 0.000 0.444 85 G N -1.330 107.473 108.800 0.004 0.000 2.586 85 G HA2 0.134 4.094 3.960 -0.000 0.000 0.215 85 G HA3 0.134 4.094 3.960 -0.000 0.000 0.215 85 G C 1.313 176.218 174.900 0.008 0.000 1.128 85 G CA 1.228 46.332 45.100 0.006 0.000 0.774 85 G HN 0.815 nan 8.290 nan 0.000 0.543 86 A N 0.524 123.347 122.820 0.006 0.000 1.943 86 A HA 0.237 4.557 4.320 -0.000 0.000 0.213 86 A C 2.363 179.953 177.584 0.009 0.000 1.181 86 A CA 0.605 52.646 52.037 0.007 0.000 0.653 86 A CB -0.069 18.934 19.000 0.005 0.000 0.833 86 A HN 0.306 nan 8.150 nan 0.000 0.451 87 R N -1.065 119.441 120.500 0.009 0.000 2.153 87 R HA 0.064 4.404 4.340 -0.000 0.000 0.218 87 R C 0.590 176.898 176.300 0.013 0.000 1.072 87 R CA 0.948 57.054 56.100 0.011 0.000 0.990 87 R CB 0.107 30.412 30.300 0.010 0.000 0.889 87 R HN 0.595 nan 8.270 nan 0.000 0.452 88 Q N 0.742 120.551 119.800 0.014 0.000 2.334 88 Q HA 0.110 4.450 4.340 -0.000 0.000 0.249 88 Q C -1.561 174.452 176.000 0.022 0.000 0.909 88 Q CA -0.535 55.279 55.803 0.018 0.000 0.823 88 Q CB 1.223 29.973 28.738 0.020 0.000 1.353 88 Q HN -0.079 nan 8.270 nan 0.000 0.433 89 N N 1.998 120.713 118.700 0.025 0.000 2.423 89 N HA -0.053 4.687 4.740 -0.000 0.000 0.275 89 N C 0.933 176.468 175.510 0.042 0.000 1.283 89 N CA 0.941 54.008 53.050 0.028 0.000 0.932 89 N CB 1.050 39.555 38.487 0.029 0.000 1.185 89 N HN 0.782 nan 8.380 nan 0.000 0.483 90 S N 3.957 119.679 115.700 0.036 0.000 2.374 90 S HA -0.186 4.284 4.470 -0.000 0.000 0.227 90 S C 1.703 176.353 174.600 0.084 0.000 1.037 90 S CA 0.860 59.090 58.200 0.050 0.000 1.024 90 S CB -0.124 63.090 63.200 0.022 0.000 0.861 90 S HN 0.571 nan 8.310 nan 0.000 0.456 91 K N 1.294 121.733 120.400 0.066 0.000 2.025 91 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 91 K C 2.314 179.015 176.600 0.168 0.000 1.049 91 K CA 1.795 58.142 56.287 0.099 0.000 0.933 91 K CB -0.515 32.016 32.500 0.052 0.000 0.714 91 K HN 0.657 nan 8.250 nan 0.000 0.438 92 E N 0.407 120.670 120.200 0.105 0.000 2.118 92 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 92 E C 1.507 178.158 176.600 0.085 0.000 0.992 92 E CA 1.648 58.099 56.400 0.085 0.000 0.804 92 E CB -0.041 29.691 29.700 0.053 0.000 0.741 92 E HN 0.295 nan 8.360 nan 0.000 0.458 93 D N -0.376 120.083 120.400 0.098 0.000 2.183 93 D HA -0.165 4.475 4.640 -0.000 0.000 0.203 93 D C 1.596 177.965 176.300 0.115 0.000 0.969 93 D CA 1.004 55.054 54.000 0.084 0.000 0.842 93 D CB -0.278 40.569 40.800 0.079 0.000 0.957 93 D HN 0.412 nan 8.370 nan 0.000 0.484 94 W N 1.608 122.900 121.300 -0.012 0.000 2.436 94 W HA -0.073 4.587 4.660 -0.000 0.000 0.284 94 W C 1.291 177.800 176.519 -0.017 0.000 1.225 94 W CA 0.932 58.266 57.345 -0.018 0.000 1.271 94 W CB -0.137 29.308 29.460 -0.026 0.000 1.114 94 W HN 0.032 nan 8.180 nan 0.000 0.559 95 E N 0.584 120.758 120.200 -0.043 0.000 2.077 95 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 95 E C 2.401 178.876 176.600 -0.210 0.000 0.989 95 E CA 1.734 58.029 56.400 -0.175 0.000 0.800 95 E CB -0.492 29.216 29.700 0.013 0.000 0.746 95 E HN 0.077 nan 8.360 nan 0.000 0.452 96 S N 0.615 116.249 115.700 -0.111 0.000 2.365 96 S HA -0.221 4.249 4.470 -0.000 0.000 0.221 96 S C 1.951 176.463 174.600 -0.147 0.000 1.037 96 S CA 1.385 59.530 58.200 -0.091 0.000 1.060 96 S CB -0.059 63.119 63.200 -0.038 0.000 0.974 96 S HN 0.152 nan 8.310 nan 0.000 0.427 97 R N 0.292 120.691 120.500 -0.168 0.000 2.082 97 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 97 R C 2.308 178.419 176.300 -0.315 0.000 1.136 97 R CA 1.663 57.649 56.100 -0.190 0.000 0.935 97 R CB -0.737 29.483 30.300 -0.134 0.000 0.842 97 R HN 0.385 nan 8.270 nan 0.000 0.430 98 I N 1.345 121.540 120.570 -0.625 0.000 2.423 98 I HA -0.256 3.914 4.170 -0.000 0.000 0.254 98 I C 2.120 178.000 176.117 -0.394 0.000 1.151 98 I CA 1.479 62.347 61.300 -0.720 0.000 1.421 98 I CB -0.455 36.689 38.000 -1.427 0.000 1.079 98 I HN 0.199 nan 8.210 nan 0.000 0.431 99 R N -0.105 120.216 120.500 -0.298 0.000 2.075 99 R HA -0.038 4.302 4.340 -0.000 0.000 0.226 99 R C 2.338 178.581 176.300 -0.095 0.000 1.114 99 R CA 1.240 57.248 56.100 -0.154 0.000 0.972 99 R CB -0.267 29.966 30.300 -0.112 0.000 0.869 99 R HN 0.347 nan 8.270 nan 0.000 0.437 100 A N 1.283 124.042 122.820 -0.103 0.000 1.865 100 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 100 A C 2.043 179.603 177.584 -0.041 0.000 1.191 100 A CA 1.445 53.447 52.037 -0.058 0.000 0.623 100 A CB -0.577 18.388 19.000 -0.059 0.000 0.826 100 A HN 0.328 nan 8.150 nan 0.000 0.444 101 Q N -0.959 118.803 119.800 -0.064 0.000 2.135 101 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 101 Q C 2.293 178.301 176.000 0.014 0.000 0.981 101 Q CA 1.612 57.399 55.803 -0.026 0.000 0.856 101 Q CB -0.164 28.558 28.738 -0.026 0.000 0.902 101 Q HN 0.613 nan 8.270 nan 0.000 0.425 102 R N -0.640 119.857 120.500 -0.004 0.000 2.153 102 R HA -0.014 4.326 4.340 -0.000 0.000 0.218 102 R C 2.097 178.485 176.300 0.148 0.000 1.072 102 R CA 1.226 57.387 56.100 0.102 0.000 0.990 102 R CB 0.085 30.433 30.300 0.081 0.000 0.889 102 R HN 0.165 nan 8.270 nan 0.000 0.452 103 T N 0.827 115.425 114.554 0.073 0.000 2.851 103 T HA -0.090 4.260 4.350 -0.000 0.000 0.262 103 T C 1.580 176.323 174.700 0.071 0.000 1.043 103 T CA 1.052 63.191 62.100 0.066 0.000 1.140 103 T CB -0.002 68.883 68.868 0.027 0.000 0.872 103 T HN 0.028 nan 8.240 nan 0.000 0.446 104 K N 1.831 122.265 120.400 0.058 0.000 1.987 104 K HA 0.001 4.321 4.320 -0.000 0.000 0.216 104 K C 2.046 178.703 176.600 0.095 0.000 1.051 104 K CA 1.506 57.823 56.287 0.051 0.000 0.942 104 K CB -1.013 31.502 32.500 0.025 0.000 0.722 104 K HN 0.277 nan 8.250 nan 0.000 0.444 105 L N 0.337 121.654 121.223 0.157 0.000 2.129 105 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 105 L C 2.752 179.812 176.870 0.316 0.000 1.087 105 L CA 1.591 56.603 54.840 0.286 0.000 0.757 105 L CB -0.518 41.768 42.059 0.378 0.000 0.896 105 L HN 0.293 nan 8.230 nan 0.000 0.434 106 R N 0.516 121.161 120.500 0.241 0.000 2.092 106 R HA -0.153 4.187 4.340 -0.000 0.000 0.231 106 R C 2.136 178.427 176.300 -0.015 0.000 1.119 106 R CA 1.437 57.585 56.100 0.079 0.000 0.970 106 R CB 0.033 30.387 30.300 0.090 0.000 0.864 106 R HN 0.489 nan 8.270 nan 0.000 0.440 107 E N 0.581 120.793 120.200 0.020 0.000 2.028 107 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 107 E C 2.138 178.731 176.600 -0.012 0.000 0.988 107 E CA 1.158 57.557 56.400 -0.003 0.000 0.799 107 E CB -0.223 29.482 29.700 0.008 0.000 0.755 107 E HN 0.310 nan 8.360 nan 0.000 0.447 108 L N 0.902 122.134 121.223 0.014 0.000 2.189 108 L HA -0.223 4.117 4.340 -0.000 0.000 0.214 108 L C 2.782 179.645 176.870 -0.012 0.000 1.097 108 L CA 1.161 56.010 54.840 0.015 0.000 0.764 108 L CB -0.477 41.611 42.059 0.049 0.000 0.900 108 L HN 0.132 nan 8.230 nan 0.000 0.436 109 R N 0.182 120.645 120.500 -0.062 0.000 2.055 109 R HA -0.128 4.212 4.340 -0.000 0.000 0.226 109 R C 1.883 178.108 176.300 -0.126 0.000 1.135 109 R CA 1.597 57.607 56.100 -0.149 0.000 0.959 109 R CB -0.028 30.013 30.300 -0.433 0.000 0.854 109 R HN 0.336 nan 8.270 nan 0.000 0.431 110 D N 0.415 120.744 120.400 -0.119 0.000 2.144 110 D HA -0.204 4.436 4.640 -0.000 0.000 0.200 110 D C 1.597 177.864 176.300 -0.055 0.000 0.978 110 D CA 1.129 55.077 54.000 -0.087 0.000 0.833 110 D CB -0.252 40.503 40.800 -0.075 0.000 0.961 110 D HN 0.476 nan 8.370 nan 0.000 0.470 111 E N 0.357 120.531 120.200 -0.043 0.000 2.265 111 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 111 E C 1.301 177.886 176.600 -0.024 0.000 0.996 111 E CA 1.193 57.576 56.400 -0.027 0.000 0.832 111 E CB -0.017 29.672 29.700 -0.018 0.000 0.756 111 E HN 0.316 nan 8.360 nan 0.000 0.491 112 G N -0.710 108.072 108.800 -0.030 0.000 2.258 112 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.233 112 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.233 112 G C 1.126 176.019 174.900 -0.012 0.000 1.006 112 G CA 0.568 45.654 45.100 -0.023 0.000 0.620 112 G HN 0.344 nan 8.290 nan 0.000 0.511 113 T N 0.831 115.381 114.554 -0.007 0.000 2.685 113 T HA 0.010 4.360 4.350 -0.000 0.000 0.268 113 T C 1.145 175.853 174.700 0.014 0.000 1.034 113 T CA 1.483 63.585 62.100 0.003 0.000 1.149 113 T CB -0.054 68.817 68.868 0.005 0.000 0.860 113 T HN 0.435 nan 8.240 nan 0.000 0.449 114 L N 1.340 122.576 121.223 0.022 0.000 2.346 114 L HA 0.432 4.772 4.340 -0.000 0.000 0.274 114 L C 0.277 177.169 176.870 0.037 0.000 1.007 114 L CA -0.953 53.917 54.840 0.049 0.000 0.818 114 L CB 1.876 43.997 42.059 0.103 0.000 1.284 114 L HN 0.088 nan 8.230 nan 0.000 0.424 115 S N -0.193 115.537 115.700 0.050 0.000 2.584 115 S HA 0.178 4.648 4.470 -0.000 0.000 0.273 115 S C 0.504 175.147 174.600 0.070 0.000 1.311 115 S CA -0.781 57.442 58.200 0.038 0.000 1.034 115 S CB 1.307 64.528 63.200 0.036 0.000 0.939 115 S HN 0.622 nan 8.310 nan 0.000 0.513 116 S N 1.407 117.131 115.700 0.040 0.000 3.797 116 S HA 0.225 4.695 4.470 -0.000 0.000 0.187 116 S C 0.882 175.547 174.600 0.108 0.000 1.165 116 S CA -0.126 58.116 58.200 0.071 0.000 1.013 116 S CB -1.487 61.716 63.200 0.005 0.000 1.456 116 S HN 1.161 nan 8.310 nan 0.000 0.442 117 S N 0.341 116.122 115.700 0.134 0.000 2.501 117 S HA -0.009 4.461 4.470 -0.000 0.000 0.250 117 S C 1.277 175.947 174.600 0.117 0.000 0.959 117 S CA -0.308 57.955 58.200 0.105 0.000 1.250 117 S CB -0.526 62.716 63.200 0.070 0.000 0.933 117 S HN 0.447 nan 8.310 nan 0.000 0.420 118 Q N 0.309 120.186 119.800 0.129 0.000 2.187 118 Q HA 0.095 4.435 4.340 -0.000 0.000 0.199 118 Q C 1.757 177.861 176.000 0.172 0.000 0.957 118 Q CA 1.399 57.281 55.803 0.131 0.000 0.857 118 Q CB -0.359 28.445 28.738 0.110 0.000 0.929 118 Q HN 0.693 nan 8.270 nan 0.000 0.453 119 Y N 1.965 122.304 120.300 0.065 0.000 2.089 119 Y HA -0.248 4.302 4.550 -0.000 0.000 0.282 119 Y C 2.476 178.441 175.900 0.109 0.000 1.139 119 Y CA 1.762 59.907 58.100 0.074 0.000 1.123 119 Y CB -0.107 38.366 38.460 0.021 0.000 0.980 119 Y HN -0.119 nan 8.280 nan 0.000 0.493 120 R N 1.250 121.764 120.500 0.022 0.000 2.094 120 R HA -0.219 4.121 4.340 -0.000 0.000 0.239 120 R C 2.264 178.570 176.300 0.011 0.000 1.137 120 R CA 2.204 58.270 56.100 -0.057 0.000 0.943 120 R CB -1.296 29.032 30.300 0.048 0.000 0.850 120 R HN 0.621 nan 8.270 nan 0.000 0.433 121 D N -0.309 120.129 120.400 0.063 0.000 2.116 121 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 121 D C 1.893 178.262 176.300 0.114 0.000 0.998 121 D CA 1.739 55.793 54.000 0.090 0.000 0.836 121 D CB 0.018 40.886 40.800 0.114 0.000 0.951 121 D HN 0.306 nan 8.370 nan 0.000 0.449 122 L N -0.375 120.932 121.223 0.140 0.000 2.056 122 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 122 L C 2.667 179.643 176.870 0.176 0.000 1.078 122 L CA 0.941 55.914 54.840 0.221 0.000 0.749 122 L CB -0.669 41.509 42.059 0.197 0.000 0.901 122 L HN 0.141 nan 8.230 nan 0.000 0.433 123 Y N 1.262 121.469 120.300 -0.154 0.000 2.128 123 Y HA -0.334 4.216 4.550 -0.000 0.000 0.284 123 Y C 2.334 178.167 175.900 -0.112 0.000 1.154 123 Y CA 1.961 59.922 58.100 -0.232 0.000 1.149 123 Y CB -0.178 37.951 38.460 -0.551 0.000 0.976 123 Y HN 0.243 nan 8.280 nan 0.000 0.505 124 D N -0.111 120.330 120.400 0.067 0.000 2.219 124 D HA -0.135 4.505 4.640 -0.000 0.000 0.205 124 D C 1.877 178.115 176.300 -0.103 0.000 0.970 124 D CA 1.273 55.268 54.000 -0.009 0.000 0.851 124 D CB -0.136 40.693 40.800 0.047 0.000 0.943 124 D HN 0.451 nan 8.370 nan 0.000 0.488 125 K N 0.543 120.872 120.400 -0.119 0.000 2.228 125 K HA 0.062 4.382 4.320 -0.000 0.000 0.202 125 K C 2.080 178.400 176.600 -0.467 0.000 1.051 125 K CA 0.697 56.804 56.287 -0.299 0.000 0.960 125 K CB 0.150 32.429 32.500 -0.368 0.000 0.743 125 K HN -0.015 nan 8.250 nan 0.000 0.458 126 A N 1.111 123.751 122.820 -0.300 0.000 1.873 126 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 126 A C 2.337 179.829 177.584 -0.154 0.000 1.186 126 A CA 1.710 53.614 52.037 -0.222 0.000 0.616 126 A CB -1.037 17.938 19.000 -0.043 0.000 0.823 126 A HN 0.389 nan 8.150 nan 0.000 0.442 127 G N -1.009 107.678 108.800 -0.189 0.000 2.559 127 G HA2 0.163 4.123 3.960 -0.000 0.000 0.216 127 G HA3 0.163 4.123 3.960 -0.000 0.000 0.216 127 G C 1.125 176.047 174.900 0.037 0.000 1.126 127 G CA 1.031 46.107 45.100 -0.040 0.000 0.778 127 G HN 0.736 nan 8.290 nan 0.000 0.543 128 G N -0.758 107.997 108.800 -0.075 0.000 3.088 128 G HA2 0.390 4.350 3.960 -0.000 0.000 0.217 128 G HA3 0.390 4.350 3.960 -0.000 0.000 0.217 128 G C 1.099 175.935 174.900 -0.107 0.000 1.159 128 G CA 0.396 45.434 45.100 -0.102 0.000 0.760 128 G HN 1.212 nan 8.290 nan 0.000 0.550 129 G N 0.577 109.356 108.800 -0.035 0.000 2.225 129 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.264 129 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.264 129 G C 0.823 175.614 174.900 -0.182 0.000 1.060 129 G CA 0.449 45.556 45.100 0.012 0.000 0.833 129 G HN 0.365 nan 8.290 nan 0.000 0.498 130 E N -0.990 118.927 120.200 -0.471 0.000 2.230 130 E HA 0.112 4.462 4.350 -0.000 0.000 0.192 130 E C 0.740 176.965 176.600 -0.625 0.000 0.987 130 E CA 0.667 56.656 56.400 -0.684 0.000 0.841 130 E CB 0.087 29.121 29.700 -1.110 0.000 0.783 130 E HN 0.675 nan 8.360 nan 0.000 0.481 131 F N 0.885 120.785 119.950 -0.082 0.000 2.467 131 F HA 0.242 4.769 4.527 -0.000 0.000 0.336 131 F C 1.206 176.992 175.800 -0.024 0.000 1.123 131 F CA -1.211 56.748 58.000 -0.069 0.000 0.964 131 F CB 1.453 40.401 39.000 -0.087 0.000 1.136 131 F HN -0.302 nan 8.300 nan 0.000 0.447 132 D N 1.100 121.595 120.400 0.160 0.000 2.095 132 D HA -0.111 4.529 4.640 -0.000 0.000 0.192 132 D C 1.180 177.532 176.300 0.086 0.000 0.990 132 D CA 1.661 55.721 54.000 0.100 0.000 0.836 132 D CB -0.101 40.744 40.800 0.076 0.000 0.979 132 D HN 0.515 nan 8.370 nan 0.000 0.447 133 S N -1.281 114.465 115.700 0.077 0.000 2.823 133 S HA 0.403 4.873 4.470 -0.000 0.000 0.316 133 S C 1.170 175.790 174.600 0.033 0.000 1.116 133 S CA -0.720 57.505 58.200 0.041 0.000 0.911 133 S CB 1.466 64.680 63.200 0.024 0.000 1.276 133 S HN -0.096 nan 8.310 nan 0.000 0.565 134 V N 1.351 121.266 119.914 0.002 0.000 2.307 134 V HA -0.039 4.081 4.120 -0.000 0.000 0.245 134 V C 3.084 179.159 176.094 -0.032 0.000 1.045 134 V CA 2.279 64.566 62.300 -0.021 0.000 1.024 134 V CB -1.728 30.083 31.823 -0.020 0.000 0.651 134 V HN 0.972 nan 8.190 nan 0.000 0.449 135 A N 0.195 123.007 122.820 -0.014 0.000 1.884 135 A HA -0.384 3.936 4.320 -0.000 0.000 0.219 135 A C 2.032 179.608 177.584 -0.012 0.000 1.197 135 A CA 2.648 54.679 52.037 -0.011 0.000 0.637 135 A CB -0.941 18.060 19.000 0.001 0.000 0.827 135 A HN 0.597 nan 8.150 nan 0.000 0.450 136 D N -1.093 119.311 120.400 0.008 0.000 2.182 136 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 136 D C 1.750 178.029 176.300 -0.034 0.000 0.986 136 D CA 1.243 55.262 54.000 0.032 0.000 0.847 136 D CB -0.138 40.713 40.800 0.085 0.000 0.942 136 D HN 0.325 nan 8.370 nan 0.000 0.467 137 L N 0.981 122.117 121.223 -0.145 0.000 1.961 137 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 137 L C 1.898 178.610 176.870 -0.263 0.000 1.072 137 L CA 1.846 56.404 54.840 -0.469 0.000 0.749 137 L CB -0.850 40.965 42.059 -0.406 0.000 0.889 137 L HN 0.049 nan 8.230 nan 0.000 0.432 138 E N -0.388 119.730 120.200 -0.136 0.000 2.086 138 E HA -0.308 4.042 4.350 -0.000 0.000 0.200 138 E C 2.266 178.836 176.600 -0.049 0.000 1.012 138 E CA 1.755 58.110 56.400 -0.076 0.000 0.812 138 E CB -0.338 29.334 29.700 -0.045 0.000 0.743 138 E HN 0.491 nan 8.360 nan 0.000 0.453 139 R N -0.035 120.449 120.500 -0.027 0.000 2.094 139 R HA -0.222 4.118 4.340 -0.000 0.000 0.239 139 R C 2.428 178.735 176.300 0.012 0.000 1.137 139 R CA 1.912 58.012 56.100 0.000 0.000 0.943 139 R CB -0.622 29.693 30.300 0.026 0.000 0.850 139 R HN 0.307 nan 8.270 nan 0.000 0.433 140 Y N 1.514 121.753 120.300 -0.103 0.000 2.128 140 Y HA -0.205 4.345 4.550 -0.000 0.000 0.284 140 Y C 2.066 177.916 175.900 -0.083 0.000 1.154 140 Y CA 1.560 59.613 58.100 -0.078 0.000 1.149 140 Y CB -0.265 38.127 38.460 -0.112 0.000 0.976 140 Y HN -0.022 nan 8.280 nan 0.000 0.505 141 I N 0.291 120.836 120.570 -0.042 0.000 2.194 141 I HA -0.319 3.851 4.170 -0.000 0.000 0.246 141 I C 0.720 176.758 176.117 -0.132 0.000 1.093 141 I CA 1.571 62.819 61.300 -0.086 0.000 1.355 141 I CB -0.572 37.405 38.000 -0.038 0.000 1.046 141 I HN 0.182 nan 8.210 nan 0.000 0.413 142 D N 2.385 122.723 120.400 -0.103 0.000 2.813 142 D HA 0.302 4.942 4.640 -0.000 0.000 0.248 142 D C 0.776 177.005 176.300 -0.120 0.000 1.254 142 D CA 0.749 54.697 54.000 -0.086 0.000 0.921 142 D CB -0.684 40.083 40.800 -0.055 0.000 1.118 142 D HN 0.381 nan 8.370 nan 0.000 0.450 143 A N 0.000 122.708 122.820 -0.187 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.910 52.037 -0.212 0.000 0.836 143 A CB 0.000 18.927 19.000 -0.121 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486