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 1hac_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.138 176.094 0.073 0.000 1.182 1 V CA 0.000 62.317 62.300 0.029 0.000 1.235 1 V CB 0.000 31.837 31.823 0.024 0.000 1.184 2 H N 2.088 121.143 119.070 -0.025 0.000 2.879 2 H HA 0.444 4.999 4.556 -0.002 0.000 0.308 2 H C 0.106 175.414 175.328 -0.033 0.000 1.017 2 H CA 1.240 57.273 56.048 -0.025 0.000 1.176 2 H CB 0.114 29.863 29.762 -0.021 0.000 1.562 2 H HN 0.681 nan 8.280 nan 0.000 0.765 3 L N 1.082 122.340 121.223 0.059 0.000 1.096 3 L HA -0.165 4.174 4.340 -0.001 0.000 0.399 3 L C 0.459 177.218 176.870 -0.185 0.000 1.003 3 L CA 1.031 55.820 54.840 -0.085 0.000 1.217 3 L CB -1.619 40.404 42.059 -0.059 0.000 0.817 3 L HN 0.876 nan 8.230 nan 0.000 0.447 4 T N 1.664 116.095 114.554 -0.204 0.000 2.732 4 T HA 0.523 4.872 4.350 -0.001 0.000 0.287 4 T C -1.768 172.863 174.700 -0.115 0.000 0.993 4 T CA -0.705 61.283 62.100 -0.187 0.000 0.966 4 T CB 1.157 69.931 68.868 -0.157 0.000 1.047 4 T HN 0.481 nan 8.240 nan 0.000 0.527 5 P HA 0.053 nan 4.420 nan 0.000 0.227 5 P C 1.452 178.717 177.300 -0.059 0.000 1.161 5 P CA 0.476 63.537 63.100 -0.064 0.000 0.788 5 P CB 0.080 31.749 31.700 -0.051 0.000 0.822 6 E N -0.024 120.139 120.200 -0.062 0.000 2.285 6 E HA -0.112 4.238 4.350 -0.001 0.000 0.194 6 E C 1.429 177.990 176.600 -0.064 0.000 0.997 6 E CA 0.950 57.318 56.400 -0.053 0.000 0.845 6 E CB -0.624 29.046 29.700 -0.049 0.000 0.782 6 E HN 0.394 nan 8.360 nan 0.000 0.491 7 E N 1.387 121.539 120.200 -0.080 0.000 2.033 7 E HA -0.040 4.310 4.350 -0.001 0.000 0.189 7 E C 1.984 178.520 176.600 -0.106 0.000 0.979 7 E CA 0.318 56.660 56.400 -0.097 0.000 0.802 7 E CB 0.011 29.648 29.700 -0.104 0.000 0.763 7 E HN 0.078 nan 8.360 nan 0.000 0.449 8 K N 0.801 121.145 120.400 -0.092 0.000 2.163 8 K HA -0.189 4.130 4.320 -0.001 0.000 0.210 8 K C 2.254 178.812 176.600 -0.070 0.000 1.048 8 K CA 1.825 58.063 56.287 -0.082 0.000 0.928 8 K CB -0.310 32.154 32.500 -0.060 0.000 0.716 8 K HN 0.122 nan 8.250 nan 0.000 0.459 9 S N 0.287 115.953 115.700 -0.057 0.000 2.421 9 S HA 0.098 4.567 4.470 -0.001 0.000 0.224 9 S C 2.252 176.836 174.600 -0.027 0.000 1.035 9 S CA 0.536 58.716 58.200 -0.034 0.000 0.953 9 S CB -0.026 63.157 63.200 -0.027 0.000 0.810 9 S HN 0.337 nan 8.310 nan 0.000 0.497 10 A N 1.831 124.624 122.820 -0.045 0.000 1.898 10 A HA 0.080 4.399 4.320 -0.001 0.000 0.216 10 A C 2.342 179.921 177.584 -0.008 0.000 1.181 10 A CA 1.345 53.364 52.037 -0.029 0.000 0.620 10 A CB -1.105 17.866 19.000 -0.049 0.000 0.819 10 A HN 0.318 nan 8.150 nan 0.000 0.442 11 V N -0.099 119.729 119.914 -0.143 0.000 2.233 11 V HA -0.269 3.850 4.120 -0.001 0.000 0.247 11 V C 2.712 178.807 176.094 0.002 0.000 1.050 11 V CA 2.665 64.738 62.300 -0.378 0.000 1.010 11 V CB -1.119 30.381 31.823 -0.538 0.000 0.637 11 V HN 0.661 nan 8.190 nan 0.000 0.444 12 T N 0.475 115.030 114.554 0.003 0.000 2.413 12 T HA -0.303 4.047 4.350 -0.001 0.000 0.244 12 T C 1.950 176.761 174.700 0.184 0.000 1.300 12 T CA 2.163 64.332 62.100 0.116 0.000 1.251 12 T CB -0.955 67.942 68.868 0.048 0.000 0.865 12 T HN 0.629 nan 8.240 nan 0.000 0.395 13 A N 1.347 124.224 122.820 0.095 0.000 2.016 13 A HA -0.186 4.133 4.320 -0.001 0.000 0.225 13 A C 2.269 179.881 177.584 0.046 0.000 1.230 13 A CA 1.938 54.012 52.037 0.063 0.000 0.678 13 A CB -1.014 18.000 19.000 0.023 0.000 0.826 13 A HN 0.482 nan 8.150 nan 0.000 0.484 14 L N -1.634 119.633 121.223 0.074 0.000 2.068 14 L HA -0.074 4.265 4.340 -0.001 0.000 0.204 14 L C 2.224 179.140 176.870 0.078 0.000 1.076 14 L CA 1.829 56.632 54.840 -0.061 0.000 0.753 14 L CB -1.085 41.026 42.059 0.086 0.000 0.910 14 L HN 0.806 nan 8.230 nan 0.000 0.439 15 W N 1.183 122.575 121.300 0.154 0.000 2.424 15 W HA -0.157 4.502 4.660 -0.001 0.000 0.264 15 W C 1.621 178.223 176.519 0.139 0.000 1.229 15 W CA 1.065 58.537 57.345 0.211 0.000 1.208 15 W CB -0.139 29.477 29.460 0.261 0.000 1.127 15 W HN 0.337 nan 8.180 nan 0.000 0.588 16 G N 0.321 109.214 108.800 0.156 0.000 2.650 16 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.214 16 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.214 16 G C 1.147 176.062 174.900 0.024 0.000 1.136 16 G CA 0.156 45.301 45.100 0.075 0.000 0.789 16 G HN 0.224 nan 8.290 nan 0.000 0.536 17 K N 0.542 120.968 120.400 0.042 0.000 2.576 17 K HA 0.319 4.638 4.320 -0.001 0.000 0.209 17 K C -0.623 176.079 176.600 0.169 0.000 1.049 17 K CA -0.244 56.121 56.287 0.129 0.000 1.140 17 K CB 1.629 34.269 32.500 0.233 0.000 0.871 17 K HN 0.047 nan 8.250 nan 0.000 0.479 18 V N 2.341 122.222 119.914 -0.055 0.000 2.364 18 V HA 0.078 4.197 4.120 -0.001 0.000 0.272 18 V C 0.084 176.036 176.094 -0.236 0.000 1.036 18 V CA -1.041 61.124 62.300 -0.225 0.000 0.880 18 V CB 0.975 32.389 31.823 -0.681 0.000 0.991 18 V HN 0.330 nan 8.190 nan 0.000 0.460 19 N N 4.738 123.325 118.700 -0.189 0.000 2.402 19 N HA 0.057 4.796 4.740 -0.001 0.000 0.259 19 N C 0.933 176.335 175.510 -0.179 0.000 1.167 19 N CA 0.006 52.972 53.050 -0.140 0.000 0.949 19 N CB 1.595 40.026 38.487 -0.094 0.000 1.212 19 N HN 0.445 nan 8.380 nan 0.000 0.493 20 V N 2.266 122.084 119.914 -0.159 0.000 2.515 20 V HA -0.178 3.941 4.120 -0.001 0.000 0.250 20 V C 1.449 177.491 176.094 -0.088 0.000 1.058 20 V CA 1.290 63.507 62.300 -0.139 0.000 1.064 20 V CB -0.394 31.389 31.823 -0.067 0.000 0.675 20 V HN 0.494 nan 8.190 nan 0.000 0.461 21 D N 0.306 120.667 120.400 -0.066 0.000 2.221 21 D HA -0.143 4.496 4.640 -0.001 0.000 0.204 21 D C 2.155 178.420 176.300 -0.059 0.000 0.982 21 D CA 1.263 55.236 54.000 -0.046 0.000 0.857 21 D CB -0.015 40.763 40.800 -0.036 0.000 0.934 21 D HN 0.536 nan 8.370 nan 0.000 0.475 22 E N -0.216 119.929 120.200 -0.091 0.000 2.206 22 E HA 0.047 4.397 4.350 -0.001 0.000 0.195 22 E C 2.434 178.940 176.600 -0.157 0.000 0.935 22 E CA 0.058 56.395 56.400 -0.104 0.000 0.875 22 E CB -0.242 29.407 29.700 -0.085 0.000 0.841 22 E HN 0.114 nan 8.360 nan 0.000 0.477 23 V N 1.466 121.235 119.914 -0.241 0.000 2.358 23 V HA -0.110 4.009 4.120 -0.001 0.000 0.246 23 V C 2.328 178.318 176.094 -0.173 0.000 1.047 23 V CA 2.027 64.148 62.300 -0.298 0.000 1.035 23 V CB -0.892 30.693 31.823 -0.397 0.000 0.658 23 V HN 0.339 nan 8.190 nan 0.000 0.452 24 G N -0.364 108.370 108.800 -0.110 0.000 2.498 24 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.219 24 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.219 24 G C 1.454 176.338 174.900 -0.026 0.000 1.119 24 G CA 0.958 46.036 45.100 -0.038 0.000 0.766 24 G HN 0.590 nan 8.290 nan 0.000 0.552 25 G N 0.025 108.798 108.800 -0.044 0.000 2.447 25 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.211 25 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.211 25 G C 1.455 176.331 174.900 -0.040 0.000 1.184 25 G CA 0.663 45.745 45.100 -0.029 0.000 0.813 25 G HN 0.351 nan 8.290 nan 0.000 0.540 26 E N 0.837 121.001 120.200 -0.060 0.000 2.035 26 E HA -0.264 4.085 4.350 -0.001 0.000 0.204 26 E C 2.957 179.522 176.600 -0.059 0.000 1.025 26 E CA 1.440 57.805 56.400 -0.058 0.000 0.835 26 E CB -0.432 29.221 29.700 -0.079 0.000 0.764 26 E HN 0.293 nan 8.360 nan 0.000 0.457 27 A N 1.264 124.041 122.820 -0.072 0.000 1.873 27 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 27 A C 2.221 179.788 177.584 -0.029 0.000 1.193 27 A CA 1.895 53.899 52.037 -0.055 0.000 0.629 27 A CB -0.742 18.217 19.000 -0.069 0.000 0.826 27 A HN 0.286 nan 8.150 nan 0.000 0.447 28 L N -0.361 120.849 121.223 -0.022 0.000 2.376 28 L HA 0.142 4.481 4.340 -0.001 0.000 0.219 28 L C 2.098 178.925 176.870 -0.071 0.000 1.133 28 L CA 1.958 56.779 54.840 -0.031 0.000 0.816 28 L CB -0.680 41.376 42.059 -0.005 0.000 0.933 28 L HN 0.257 nan 8.230 nan 0.000 0.449 29 G N -0.818 107.951 108.800 -0.052 0.000 2.411 29 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.213 29 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.213 29 G C 1.650 176.514 174.900 -0.061 0.000 1.166 29 G CA 0.251 45.318 45.100 -0.055 0.000 0.802 29 G HN 0.322 nan 8.290 nan 0.000 0.533 30 R N -0.330 120.135 120.500 -0.057 0.000 2.083 30 R HA -0.049 4.290 4.340 -0.001 0.000 0.237 30 R C 2.459 178.716 176.300 -0.072 0.000 1.137 30 R CA 1.232 57.290 56.100 -0.071 0.000 0.951 30 R CB -0.799 29.459 30.300 -0.069 0.000 0.851 30 R HN 0.354 nan 8.270 nan 0.000 0.434 31 L N 1.607 122.822 121.223 -0.013 0.000 1.963 31 L HA -0.234 4.106 4.340 -0.001 0.000 0.220 31 L C 2.176 179.030 176.870 -0.027 0.000 1.076 31 L CA 1.831 56.706 54.840 0.058 0.000 0.772 31 L CB -0.706 41.379 42.059 0.043 0.000 0.892 31 L HN 0.135 nan 8.230 nan 0.000 0.435 32 L N -1.582 119.604 121.223 -0.061 0.000 2.081 32 L HA -0.256 4.083 4.340 -0.001 0.000 0.212 32 L C 2.411 179.217 176.870 -0.107 0.000 1.080 32 L CA 1.300 56.095 54.840 -0.075 0.000 0.754 32 L CB -0.832 41.180 42.059 -0.079 0.000 0.893 32 L HN 0.217 nan 8.230 nan 0.000 0.433 33 V N -1.026 118.819 119.914 -0.115 0.000 2.407 33 V HA -0.158 3.961 4.120 -0.001 0.000 0.245 33 V C 2.294 178.253 176.094 -0.226 0.000 1.041 33 V CA 1.166 63.385 62.300 -0.136 0.000 1.040 33 V CB 0.310 32.068 31.823 -0.108 0.000 0.671 33 V HN 0.181 nan 8.190 nan 0.000 0.455 34 V N -1.496 118.223 119.914 -0.324 0.000 2.453 34 V HA -0.095 4.024 4.120 -0.001 0.000 0.247 34 V C 0.705 176.217 176.094 -0.971 0.000 1.048 34 V CA 1.289 63.206 62.300 -0.638 0.000 1.049 34 V CB -0.494 30.867 31.823 -0.769 0.000 0.672 34 V HN 0.609 nan 8.190 nan 0.000 0.457 35 Y N -0.526 119.516 120.300 -0.429 0.000 2.584 35 Y HA 0.387 4.936 4.550 -0.001 0.000 0.358 35 Y C -1.789 173.480 175.900 -1.052 0.000 1.028 35 Y CA -3.041 54.459 58.100 -0.999 0.000 1.148 35 Y CB 0.390 38.256 38.460 -0.990 0.000 1.126 35 Y HN 0.168 nan 8.280 nan 0.000 0.658 36 P HA -0.237 nan 4.420 nan 0.000 0.217 36 P C 1.320 178.558 177.300 -0.103 0.000 1.151 36 P CA 1.980 64.951 63.100 -0.214 0.000 0.849 36 P CB -0.075 31.599 31.700 -0.044 0.000 0.787 37 W N 0.505 121.863 121.300 0.097 0.000 2.468 37 W HA -0.080 4.579 4.660 -0.001 0.000 0.262 37 W C 1.497 178.078 176.519 0.102 0.000 1.241 37 W CA 1.545 58.930 57.345 0.066 0.000 1.232 37 W CB -2.597 26.894 29.460 0.053 0.000 1.124 37 W HN -0.039 nan 8.180 nan 0.000 0.597 38 T N -1.572 112.850 114.554 -0.220 0.000 2.977 38 T HA -0.210 4.139 4.350 -0.001 0.000 0.271 38 T C 1.509 176.377 174.700 0.280 0.000 1.105 38 T CA 1.590 63.763 62.100 0.123 0.000 1.116 38 T CB -0.551 68.318 68.868 0.002 0.000 0.878 38 T HN 0.481 nan 8.240 nan 0.000 0.509 39 Q N 1.353 121.235 119.800 0.137 0.000 2.170 39 Q HA -0.135 4.204 4.340 -0.001 0.000 0.203 39 Q C 2.543 178.596 176.000 0.089 0.000 0.976 39 Q CA 1.499 57.399 55.803 0.162 0.000 0.858 39 Q CB -0.368 28.416 28.738 0.077 0.000 0.907 39 Q HN 0.781 nan 8.270 nan 0.000 0.433 40 R N -0.114 120.361 120.500 -0.042 0.000 2.261 40 R HA -0.153 4.186 4.340 -0.001 0.000 0.236 40 R C 1.252 177.336 176.300 -0.361 0.000 1.141 40 R CA 1.464 57.430 56.100 -0.222 0.000 1.001 40 R CB -0.453 29.664 30.300 -0.306 0.000 0.866 40 R HN 0.166 nan 8.270 nan 0.000 0.468 41 F N 0.140 119.954 119.950 -0.226 0.000 2.416 41 F HA 0.160 4.687 4.527 -0.001 0.000 0.296 41 F C 0.699 176.069 175.800 -0.718 0.000 1.099 41 F CA 0.420 58.096 58.000 -0.539 0.000 1.427 41 F CB 0.172 38.686 39.000 -0.810 0.000 1.079 41 F HN -0.108 nan 8.300 nan 0.000 0.536 42 F N -0.052 119.829 119.950 -0.114 0.000 2.942 42 F HA 0.267 4.793 4.527 -0.001 0.000 0.324 42 F C 1.353 177.015 175.800 -0.231 0.000 1.265 42 F CA -0.626 57.126 58.000 -0.414 0.000 1.255 42 F CB -0.511 38.057 39.000 -0.720 0.000 1.048 42 F HN -0.089 nan 8.300 nan 0.000 0.512 43 E N 0.163 120.355 120.200 -0.012 0.000 2.150 43 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 43 E C 1.988 178.640 176.600 0.088 0.000 0.985 43 E CA 1.487 57.906 56.400 0.031 0.000 0.814 43 E CB -0.059 29.637 29.700 -0.008 0.000 0.752 43 E HN 0.438 nan 8.360 nan 0.000 0.466 44 S N 1.201 116.959 115.700 0.096 0.000 2.400 44 S HA -0.144 4.325 4.470 -0.001 0.000 0.232 44 S C 1.732 176.561 174.600 0.381 0.000 1.025 44 S CA 0.848 59.164 58.200 0.194 0.000 0.993 44 S CB -0.439 62.879 63.200 0.197 0.000 0.808 44 S HN 0.131 nan 8.310 nan 0.000 0.478 45 F N 2.683 122.688 119.950 0.091 0.000 2.408 45 F HA 0.219 4.745 4.527 -0.001 0.000 0.300 45 F C 2.038 177.863 175.800 0.040 0.000 1.090 45 F CA 0.146 58.183 58.000 0.063 0.000 1.427 45 F CB -1.500 37.536 39.000 0.060 0.000 1.070 45 F HN 0.480 nan 8.300 nan 0.000 0.549 46 G N -0.347 108.596 108.800 0.238 0.000 2.464 46 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.216 46 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.216 46 G C -0.824 174.140 174.900 0.106 0.000 1.186 46 G CA -0.347 44.832 45.100 0.131 0.000 1.010 46 G HN 0.169 nan 8.290 nan 0.000 0.585 47 D N 1.073 121.516 120.400 0.072 0.000 2.412 47 D HA 0.385 5.024 4.640 -0.001 0.000 0.257 47 D C 1.156 177.490 176.300 0.055 0.000 1.217 47 D CA 0.376 54.407 54.000 0.051 0.000 0.897 47 D CB 0.185 41.005 40.800 0.032 0.000 1.132 47 D HN 0.487 nan 8.370 nan 0.000 0.493 48 L N 2.924 124.176 121.223 0.049 0.000 3.333 48 L HA 0.094 4.433 4.340 -0.001 0.000 0.299 48 L C 1.881 178.763 176.870 0.020 0.000 1.256 48 L CA -0.259 54.605 54.840 0.040 0.000 1.037 48 L CB 0.273 42.366 42.059 0.056 0.000 1.423 48 L HN 0.238 nan 8.230 nan 0.000 0.605 49 S N 0.166 115.877 115.700 0.018 0.000 2.359 49 S HA -0.132 4.338 4.470 -0.001 0.000 0.222 49 S C 1.187 175.787 174.600 -0.000 0.000 1.038 49 S CA 2.166 60.372 58.200 0.009 0.000 1.051 49 S CB -0.241 62.964 63.200 0.009 0.000 0.944 49 S HN 0.676 nan 8.310 nan 0.000 0.433 50 T N -1.450 113.102 114.554 -0.003 0.000 2.919 50 T HA 0.449 4.798 4.350 -0.001 0.000 0.282 50 T C -2.554 172.135 174.700 -0.017 0.000 1.020 50 T CA -1.880 60.213 62.100 -0.012 0.000 0.994 50 T CB 1.143 70.005 68.868 -0.010 0.000 1.180 50 T HN -0.166 nan 8.240 nan 0.000 0.566 51 P HA 0.075 nan 4.420 nan 0.000 0.217 51 P C 0.588 177.873 177.300 -0.025 0.000 1.154 51 P CA 0.938 64.019 63.100 -0.033 0.000 0.841 51 P CB -0.179 31.496 31.700 -0.041 0.000 0.788 52 D N -0.130 120.258 120.400 -0.020 0.000 2.219 52 D HA -0.109 4.530 4.640 -0.001 0.000 0.205 52 D C 1.907 178.201 176.300 -0.011 0.000 0.970 52 D CA 1.204 55.194 54.000 -0.016 0.000 0.851 52 D CB -0.913 39.879 40.800 -0.014 0.000 0.943 52 D HN 0.073 nan 8.370 nan 0.000 0.488 53 A N 0.695 123.510 122.820 -0.008 0.000 1.855 53 A HA -0.112 4.208 4.320 -0.001 0.000 0.215 53 A C 2.386 179.973 177.584 0.003 0.000 1.191 53 A CA 1.168 53.206 52.037 0.000 0.000 0.613 53 A CB -0.923 18.080 19.000 0.005 0.000 0.829 53 A HN 0.148 nan 8.150 nan 0.000 0.442 54 V N -0.032 119.882 119.914 -0.001 0.000 2.255 54 V HA -0.323 3.796 4.120 -0.001 0.000 0.247 54 V C 2.698 178.790 176.094 -0.005 0.000 1.051 54 V CA 2.248 64.549 62.300 0.001 0.000 1.018 54 V CB -0.756 31.056 31.823 -0.018 0.000 0.641 54 V HN 0.492 nan 8.190 nan 0.000 0.445 55 M N 0.758 120.350 119.600 -0.014 0.000 2.108 55 M HA -0.071 4.409 4.480 -0.001 0.000 0.261 55 M C 2.117 178.408 176.300 -0.014 0.000 1.066 55 M CA 1.926 57.216 55.300 -0.017 0.000 1.107 55 M CB -1.851 30.738 32.600 -0.020 0.000 1.356 55 M HN 0.413 nan 8.290 nan 0.000 0.406 56 G N -0.061 108.732 108.800 -0.012 0.000 3.026 56 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.208 56 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.208 56 G C 0.574 175.465 174.900 -0.015 0.000 1.169 56 G CA -0.161 44.930 45.100 -0.014 0.000 0.788 56 G HN 0.398 nan 8.290 nan 0.000 0.533 57 N N 1.224 119.918 118.700 -0.010 0.000 2.415 57 N HA 0.144 4.883 4.740 -0.001 0.000 0.246 57 N C -1.329 174.152 175.510 -0.048 0.000 1.078 57 N CA -1.758 51.283 53.050 -0.016 0.000 0.942 57 N CB 2.142 40.642 38.487 0.022 0.000 1.140 57 N HN -0.029 nan 8.380 nan 0.000 0.501 58 P HA -0.141 nan 4.420 nan 0.000 0.221 58 P C 0.770 177.983 177.300 -0.145 0.000 1.145 58 P CA 1.154 64.204 63.100 -0.083 0.000 0.795 58 P CB 0.614 32.268 31.700 -0.077 0.000 0.775 59 K N -0.227 120.024 120.400 -0.249 0.000 2.021 59 K HA -0.007 4.312 4.320 -0.001 0.000 0.205 59 K C 2.222 178.541 176.600 -0.470 0.000 1.047 59 K CA 0.822 56.763 56.287 -0.576 0.000 0.943 59 K CB -0.971 30.888 32.500 -1.067 0.000 0.725 59 K HN 0.012 nan 8.250 nan 0.000 0.439 60 V N 2.637 122.453 119.914 -0.165 0.000 2.278 60 V HA -0.305 3.815 4.120 -0.001 0.000 0.251 60 V C 2.379 178.504 176.094 0.052 0.000 1.062 60 V CA 1.806 64.163 62.300 0.095 0.000 1.038 60 V CB -0.446 31.419 31.823 0.071 0.000 0.646 60 V HN 0.335 nan 8.190 nan 0.000 0.447 61 K N -0.087 120.305 120.400 -0.013 0.000 1.991 61 K HA -0.186 4.133 4.320 -0.001 0.000 0.212 61 K C 2.329 178.931 176.600 0.003 0.000 1.049 61 K CA 1.685 57.965 56.287 -0.012 0.000 0.932 61 K CB -0.560 31.921 32.500 -0.031 0.000 0.717 61 K HN 0.476 nan 8.250 nan 0.000 0.441 62 A N 0.746 123.554 122.820 -0.019 0.000 1.978 62 A HA -0.226 4.093 4.320 -0.001 0.000 0.220 62 A C 1.917 179.548 177.584 0.077 0.000 1.170 62 A CA 1.859 53.900 52.037 0.007 0.000 0.636 62 A CB -0.695 18.291 19.000 -0.024 0.000 0.810 62 A HN 0.396 nan 8.150 nan 0.000 0.448 63 H N -0.640 118.448 119.070 0.029 0.000 2.333 63 H HA 0.055 4.610 4.556 -0.001 0.000 0.302 63 H C 2.234 177.639 175.328 0.128 0.000 1.075 63 H CA 1.696 57.829 56.048 0.141 0.000 1.348 63 H CB -0.517 29.449 29.762 0.341 0.000 1.393 63 H HN 0.344 nan 8.280 nan 0.000 0.509 64 G N 1.004 109.861 108.800 0.095 0.000 2.485 64 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.221 64 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.221 64 G C 1.775 176.688 174.900 0.021 0.000 1.115 64 G CA 0.694 45.817 45.100 0.039 0.000 0.751 64 G HN 0.262 nan 8.290 nan 0.000 0.567 65 K N 0.639 121.049 120.400 0.018 0.000 2.009 65 K HA -0.088 4.231 4.320 -0.001 0.000 0.210 65 K C 2.527 179.145 176.600 0.030 0.000 1.049 65 K CA 1.461 57.761 56.287 0.021 0.000 0.929 65 K CB -0.243 32.267 32.500 0.018 0.000 0.714 65 K HN 0.127 nan 8.250 nan 0.000 0.440 66 K N 0.312 120.701 120.400 -0.017 0.000 2.032 66 K HA -0.104 4.216 4.320 -0.001 0.000 0.209 66 K C 2.070 178.674 176.600 0.006 0.000 1.048 66 K CA 1.137 57.403 56.287 -0.035 0.000 0.927 66 K CB -0.440 31.969 32.500 -0.151 0.000 0.712 66 K HN -0.059 nan 8.250 nan 0.000 0.441 67 V N 0.983 120.887 119.914 -0.016 0.000 2.220 67 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 67 V C 2.214 178.496 176.094 0.313 0.000 1.049 67 V CA 1.749 64.131 62.300 0.137 0.000 1.003 67 V CB -0.447 31.466 31.823 0.151 0.000 0.634 67 V HN 0.314 nan 8.190 nan 0.000 0.444 68 L N 0.278 121.675 121.223 0.291 0.000 2.079 68 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 68 L C 2.598 179.729 176.870 0.435 0.000 1.081 68 L CA 2.039 57.131 54.840 0.421 0.000 0.752 68 L CB -1.372 40.838 42.059 0.252 0.000 0.896 68 L HN 0.554 nan 8.230 nan 0.000 0.433 69 G N -0.645 108.310 108.800 0.258 0.000 2.442 69 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.219 69 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.219 69 G C 1.729 176.734 174.900 0.174 0.000 1.141 69 G CA 0.872 46.090 45.100 0.196 0.000 0.763 69 G HN 0.510 nan 8.290 nan 0.000 0.554 70 A N 0.201 123.128 122.820 0.179 0.000 1.897 70 A HA 0.215 4.535 4.320 -0.001 0.000 0.215 70 A C 2.128 179.802 177.584 0.151 0.000 1.181 70 A CA 1.055 53.156 52.037 0.107 0.000 0.620 70 A CB -0.512 18.590 19.000 0.170 0.000 0.821 70 A HN 0.258 nan 8.150 nan 0.000 0.443 71 F N 1.813 121.893 119.950 0.216 0.000 2.120 71 F HA -0.268 4.259 4.527 -0.001 0.000 0.300 71 F C 2.908 178.724 175.800 0.027 0.000 1.095 71 F CA 2.153 60.249 58.000 0.161 0.000 1.249 71 F CB -0.166 38.924 39.000 0.151 0.000 0.995 71 F HN 0.329 nan 8.300 nan 0.000 0.480 72 S N -0.974 114.925 115.700 0.332 0.000 2.402 72 S HA -0.162 4.307 4.470 -0.001 0.000 0.229 72 S C 1.619 176.289 174.600 0.117 0.000 1.021 72 S CA 1.246 59.606 58.200 0.267 0.000 0.974 72 S CB -0.424 63.051 63.200 0.457 0.000 0.800 72 S HN 0.314 nan 8.310 nan 0.000 0.484 73 D N 2.110 122.530 120.400 0.033 0.000 2.091 73 D HA 0.051 4.691 4.640 -0.001 0.000 0.199 73 D C 2.289 178.459 176.300 -0.217 0.000 0.980 73 D CA 1.428 55.353 54.000 -0.125 0.000 0.831 73 D CB -1.026 39.596 40.800 -0.297 0.000 0.987 73 D HN 0.480 nan 8.370 nan 0.000 0.460 74 G N 1.044 109.696 108.800 -0.245 0.000 2.421 74 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.216 74 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.216 74 G C 1.699 176.604 174.900 0.008 0.000 1.171 74 G CA 0.123 45.138 45.100 -0.142 0.000 0.775 74 G HN 0.246 nan 8.290 nan 0.000 0.543 75 L N 0.561 121.772 121.223 -0.020 0.000 2.261 75 L HA -0.108 4.231 4.340 -0.001 0.000 0.216 75 L C 3.096 179.965 176.870 -0.002 0.000 1.114 75 L CA 1.114 55.901 54.840 -0.088 0.000 0.777 75 L CB -0.185 41.685 42.059 -0.314 0.000 0.910 75 L HN 0.371 nan 8.230 nan 0.000 0.440 76 A N -1.922 120.972 122.820 0.122 0.000 2.081 76 A HA -0.065 4.254 4.320 -0.001 0.000 0.214 76 A C 1.053 178.746 177.584 0.182 0.000 1.158 76 A CA 0.442 52.593 52.037 0.190 0.000 0.724 76 A CB -0.267 18.899 19.000 0.277 0.000 0.826 76 A HN 0.600 nan 8.150 nan 0.000 0.463 77 H N -0.170 118.864 119.070 -0.061 0.000 2.500 77 H HA 0.339 4.894 4.556 -0.001 0.000 0.243 77 H C 0.667 175.974 175.328 -0.036 0.000 1.318 77 H CA -0.582 55.434 56.048 -0.054 0.000 1.077 77 H CB 0.144 29.860 29.762 -0.077 0.000 1.748 77 H HN 0.233 nan 8.280 nan 0.000 0.556 78 L N 1.086 122.353 121.223 0.073 0.000 2.010 78 L HA -0.311 4.028 4.340 -0.001 0.000 0.219 78 L C 2.635 179.526 176.870 0.035 0.000 1.077 78 L CA 2.079 56.940 54.840 0.035 0.000 0.773 78 L CB -0.572 41.487 42.059 0.000 0.000 0.892 78 L HN 0.616 nan 8.230 nan 0.000 0.436 79 D N -0.099 120.316 120.400 0.025 0.000 2.170 79 D HA -0.299 4.341 4.640 -0.001 0.000 0.193 79 D C 0.912 177.224 176.300 0.020 0.000 1.004 79 D CA 1.959 55.969 54.000 0.016 0.000 0.860 79 D CB -0.368 40.433 40.800 0.002 0.000 0.931 79 D HN 0.377 nan 8.370 nan 0.000 0.448 80 N N -0.841 117.884 118.700 0.042 0.000 2.711 80 N HA 0.115 4.855 4.740 -0.001 0.000 0.263 80 N C 0.516 176.052 175.510 0.043 0.000 1.667 80 N CA -0.346 52.725 53.050 0.034 0.000 0.785 80 N CB 0.578 39.081 38.487 0.026 0.000 1.231 80 N HN -0.127 nan 8.380 nan 0.000 0.503 81 L N 1.297 122.554 121.223 0.057 0.000 2.043 81 L HA -0.194 4.145 4.340 -0.001 0.000 0.212 81 L C 2.566 179.505 176.870 0.115 0.000 1.075 81 L CA 1.638 56.544 54.840 0.109 0.000 0.752 81 L CB -0.789 41.352 42.059 0.138 0.000 0.891 81 L HN 0.604 nan 8.230 nan 0.000 0.432 82 K N -0.197 120.243 120.400 0.067 0.000 2.074 82 K HA -0.198 4.121 4.320 -0.001 0.000 0.209 82 K C 1.961 178.570 176.600 0.015 0.000 1.048 82 K CA 1.873 58.191 56.287 0.053 0.000 0.926 82 K CB -0.895 31.620 32.500 0.026 0.000 0.713 82 K HN 0.307 nan 8.250 nan 0.000 0.444 83 G N 1.205 109.996 108.800 -0.016 0.000 2.514 83 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.217 83 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.217 83 G C 1.603 176.432 174.900 -0.118 0.000 1.198 83 G CA 2.304 47.375 45.100 -0.048 0.000 0.780 83 G HN 0.566 nan 8.290 nan 0.000 0.565 84 T N 0.920 115.340 114.554 -0.223 0.000 2.569 84 T HA -0.148 4.201 4.350 -0.001 0.000 0.263 84 T C 1.760 176.165 174.700 -0.491 0.000 1.074 84 T CA 1.194 63.006 62.100 -0.481 0.000 1.176 84 T CB -0.661 67.723 68.868 -0.808 0.000 0.863 84 T HN 0.120 nan 8.240 nan 0.000 0.410 85 F N 2.435 122.298 119.950 -0.146 0.000 2.712 85 F HA 0.537 5.063 4.527 -0.002 0.000 0.297 85 F C 2.071 177.814 175.800 -0.095 0.000 1.278 85 F CA -0.612 57.306 58.000 -0.136 0.000 1.441 85 F CB -1.444 37.449 39.000 -0.178 0.000 1.063 85 F HN 0.253 nan 8.300 nan 0.000 0.511 86 A N 0.898 123.709 122.820 -0.015 0.000 1.885 86 A HA -0.331 3.988 4.320 -0.001 0.000 0.215 86 A C 2.501 180.084 177.584 -0.001 0.000 1.255 86 A CA 3.021 55.049 52.037 -0.014 0.000 0.692 86 A CB -1.405 17.566 19.000 -0.048 0.000 0.842 86 A HN 0.447 nan 8.150 nan 0.000 0.465 87 T N -1.846 112.697 114.554 -0.018 0.000 2.833 87 T HA -0.087 4.262 4.350 -0.001 0.000 0.269 87 T C 1.719 176.416 174.700 -0.005 0.000 1.054 87 T CA 1.376 63.465 62.100 -0.018 0.000 1.135 87 T CB -0.473 68.378 68.868 -0.028 0.000 0.869 87 T HN 0.164 nan 8.240 nan 0.000 0.466 88 L N 1.569 122.813 121.223 0.036 0.000 1.971 88 L HA -0.118 4.221 4.340 -0.001 0.000 0.215 88 L C 3.017 179.958 176.870 0.119 0.000 1.072 88 L CA 1.995 56.901 54.840 0.110 0.000 0.758 88 L CB -1.966 40.239 42.059 0.243 0.000 0.889 88 L HN 0.394 nan 8.230 nan 0.000 0.433 89 S N -1.025 114.722 115.700 0.078 0.000 2.359 89 S HA -0.212 4.257 4.470 -0.001 0.000 0.224 89 S C 1.931 176.551 174.600 0.032 0.000 1.035 89 S CA 1.345 59.568 58.200 0.038 0.000 1.018 89 S CB -0.084 63.123 63.200 0.011 0.000 0.876 89 S HN 0.376 nan 8.310 nan 0.000 0.448 90 E N 0.612 120.813 120.200 0.001 0.000 2.048 90 E HA -0.186 4.164 4.350 -0.001 0.000 0.202 90 E C 2.110 178.676 176.600 -0.057 0.000 1.021 90 E CA 1.429 57.815 56.400 -0.024 0.000 0.825 90 E CB -0.438 29.244 29.700 -0.030 0.000 0.756 90 E HN 0.430 nan 8.360 nan 0.000 0.454 91 L N 0.368 121.529 121.223 -0.104 0.000 1.971 91 L HA -0.280 4.060 4.340 -0.001 0.000 0.215 91 L C 2.303 179.037 176.870 -0.226 0.000 1.072 91 L CA 2.190 56.906 54.840 -0.207 0.000 0.758 91 L CB -0.591 41.270 42.059 -0.331 0.000 0.889 91 L HN 0.324 nan 8.230 nan 0.000 0.433 92 H N -1.912 117.161 119.070 0.005 0.000 2.307 92 H HA -0.124 4.431 4.556 -0.001 0.000 0.303 92 H C 2.402 177.767 175.328 0.061 0.000 1.073 92 H CA 1.819 57.913 56.048 0.078 0.000 1.338 92 H CB -0.359 29.587 29.762 0.307 0.000 1.389 92 H HN 0.395 nan 8.280 nan 0.000 0.503 93 C N 0.822 120.234 119.300 0.187 0.000 2.489 93 C HA -0.088 4.372 4.460 -0.001 0.000 0.279 93 C C 2.017 177.041 174.990 0.057 0.000 1.266 93 C CA 0.964 60.075 59.018 0.156 0.000 1.707 93 C CB -0.357 27.484 27.740 0.168 0.000 2.059 93 C HN 0.623 nan 8.230 nan 0.000 0.481 94 D N 1.394 121.775 120.400 -0.031 0.000 2.129 94 D HA -0.069 4.570 4.640 -0.001 0.000 0.220 94 D C 2.119 178.193 176.300 -0.377 0.000 0.988 94 D CA 0.891 54.810 54.000 -0.135 0.000 0.904 94 D CB -0.710 40.060 40.800 -0.050 0.000 1.018 94 D HN 0.412 nan 8.370 nan 0.000 0.444 95 K N 0.702 120.956 120.400 -0.243 0.000 2.032 95 K HA -0.070 4.250 4.320 -0.001 0.000 0.209 95 K C 2.401 178.817 176.600 -0.307 0.000 1.048 95 K CA 1.003 57.148 56.287 -0.237 0.000 0.927 95 K CB -0.588 31.838 32.500 -0.124 0.000 0.712 95 K HN 0.252 nan 8.250 nan 0.000 0.441 96 L N -0.342 120.741 121.223 -0.235 0.000 2.202 96 L HA 0.071 4.410 4.340 -0.001 0.000 0.205 96 L C 0.030 176.947 176.870 0.077 0.000 1.083 96 L CA 0.162 54.964 54.840 -0.064 0.000 0.790 96 L CB -0.826 41.212 42.059 -0.034 0.000 0.942 96 L HN 0.244 nan 8.230 nan 0.000 0.452 97 H N -0.112 119.022 119.070 0.107 0.000 3.025 97 H HA -0.071 4.484 4.556 -0.001 0.000 0.350 97 H C -0.898 174.483 175.328 0.089 0.000 1.201 97 H CA -0.023 56.093 56.048 0.113 0.000 1.164 97 H CB -1.716 28.128 29.762 0.138 0.000 1.593 97 H HN 0.060 nan 8.280 nan 0.000 0.420 98 V N 2.290 122.198 119.914 -0.011 0.000 2.398 98 V HA 0.088 4.207 4.120 -0.001 0.000 0.286 98 V C 0.910 176.743 176.094 -0.436 0.000 1.026 98 V CA -0.691 61.418 62.300 -0.319 0.000 0.868 98 V CB 2.107 33.498 31.823 -0.720 0.000 0.982 98 V HN 0.496 nan 8.190 nan 0.000 0.443 99 D N 7.306 127.501 120.400 -0.342 0.000 2.493 99 D HA 0.050 4.689 4.640 -0.001 0.000 0.240 99 D C -1.465 174.477 176.300 -0.597 0.000 1.142 99 D CA -1.207 52.533 54.000 -0.434 0.000 0.872 99 D CB 2.025 42.690 40.800 -0.226 0.000 1.173 99 D HN 0.209 nan 8.370 nan 0.000 0.467 100 P HA -0.180 nan 4.420 nan 0.000 0.217 100 P C 1.045 178.238 177.300 -0.179 0.000 1.148 100 P CA 1.004 63.970 63.100 -0.225 0.000 0.828 100 P CB 0.326 31.942 31.700 -0.140 0.000 0.783 101 E N 0.317 120.406 120.200 -0.184 0.000 2.171 101 E HA -0.203 4.146 4.350 -0.001 0.000 0.197 101 E C 1.642 178.169 176.600 -0.122 0.000 0.997 101 E CA 1.602 57.941 56.400 -0.103 0.000 0.810 101 E CB -1.080 28.572 29.700 -0.081 0.000 0.738 101 E HN 0.341 nan 8.360 nan 0.000 0.467 102 N N -1.173 117.384 118.700 -0.239 0.000 2.142 102 N HA -0.119 4.620 4.740 -0.001 0.000 0.186 102 N C 1.378 176.768 175.510 -0.200 0.000 1.023 102 N CA 1.091 53.994 53.050 -0.244 0.000 0.852 102 N CB -0.222 38.038 38.487 -0.379 0.000 0.998 102 N HN 0.093 nan 8.380 nan 0.000 0.424 103 F N 1.412 121.286 119.950 -0.127 0.000 2.095 103 F HA -0.110 4.417 4.527 -0.001 0.000 0.298 103 F C 2.491 178.240 175.800 -0.086 0.000 1.104 103 F CA 0.953 58.867 58.000 -0.142 0.000 1.232 103 F CB -0.796 38.088 39.000 -0.193 0.000 0.987 103 F HN -0.097 nan 8.300 nan 0.000 0.475 104 R N 0.414 120.976 120.500 0.105 0.000 2.113 104 R HA -0.200 4.139 4.340 -0.001 0.000 0.244 104 R C 2.195 178.504 176.300 0.015 0.000 1.142 104 R CA 1.621 57.752 56.100 0.052 0.000 0.953 104 R CB -0.746 29.564 30.300 0.018 0.000 0.860 104 R HN 0.291 nan 8.270 nan 0.000 0.438 105 L N -0.236 120.949 121.223 -0.062 0.000 1.994 105 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 105 L C 2.282 179.127 176.870 -0.042 0.000 1.071 105 L CA 0.821 55.569 54.840 -0.152 0.000 0.745 105 L CB -0.825 40.959 42.059 -0.460 0.000 0.892 105 L HN 0.231 nan 8.230 nan 0.000 0.431 106 L N 0.827 122.059 121.223 0.015 0.000 2.043 106 L HA -0.147 4.193 4.340 -0.001 0.000 0.212 106 L C 2.315 179.242 176.870 0.095 0.000 1.075 106 L CA 2.276 57.164 54.840 0.079 0.000 0.752 106 L CB -1.514 40.633 42.059 0.146 0.000 0.891 106 L HN 0.208 nan 8.230 nan 0.000 0.432 107 G N -0.585 108.291 108.800 0.127 0.000 2.480 107 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.216 107 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.216 107 G C 1.419 176.368 174.900 0.082 0.000 1.200 107 G CA 0.936 46.123 45.100 0.146 0.000 0.782 107 G HN 0.626 nan 8.290 nan 0.000 0.554 108 N N 0.287 119.031 118.700 0.073 0.000 2.149 108 N HA -0.146 4.593 4.740 -0.001 0.000 0.188 108 N C 2.227 177.770 175.510 0.054 0.000 1.019 108 N CA 1.209 54.303 53.050 0.072 0.000 0.857 108 N CB -0.151 38.380 38.487 0.074 0.000 0.997 108 N HN 0.272 nan 8.380 nan 0.000 0.426 109 V N 0.959 120.908 119.914 0.057 0.000 2.970 109 V HA -0.032 4.088 4.120 -0.001 0.000 0.260 109 V C 1.690 177.766 176.094 -0.028 0.000 1.100 109 V CA 1.021 63.344 62.300 0.038 0.000 1.122 109 V CB -0.252 31.621 31.823 0.085 0.000 0.721 109 V HN 0.208 nan 8.190 nan 0.000 0.483 110 L N -0.618 120.578 121.223 -0.045 0.000 2.492 110 L HA 0.196 4.535 4.340 -0.001 0.000 0.223 110 L C 2.039 178.828 176.870 -0.135 0.000 1.132 110 L CA 1.519 56.286 54.840 -0.121 0.000 0.850 110 L CB 0.061 41.987 42.059 -0.222 0.000 0.966 110 L HN 0.188 nan 8.230 nan 0.000 0.454 111 V N -2.212 117.658 119.914 -0.074 0.000 2.492 111 V HA -0.181 3.939 4.120 -0.001 0.000 0.241 111 V C 2.446 178.400 176.094 -0.233 0.000 1.041 111 V CA 1.298 63.544 62.300 -0.089 0.000 1.057 111 V CB -0.032 31.855 31.823 0.107 0.000 0.711 111 V HN 0.530 nan 8.190 nan 0.000 0.468 112 C N 0.001 119.236 119.300 -0.107 0.000 2.385 112 C HA -0.176 4.283 4.460 -0.001 0.000 0.275 112 C C 2.787 177.678 174.990 -0.166 0.000 1.207 112 C CA 1.634 60.584 59.018 -0.113 0.000 1.760 112 C CB -0.717 26.994 27.740 -0.050 0.000 2.051 112 C HN 0.439 nan 8.230 nan 0.000 0.467 113 V N 0.551 120.367 119.914 -0.163 0.000 2.358 113 V HA -0.196 3.923 4.120 -0.001 0.000 0.246 113 V C 2.243 178.200 176.094 -0.229 0.000 1.047 113 V CA 1.854 64.070 62.300 -0.140 0.000 1.035 113 V CB -0.541 31.193 31.823 -0.149 0.000 0.658 113 V HN 0.561 nan 8.190 nan 0.000 0.452 114 L N 0.041 121.027 121.223 -0.396 0.000 2.131 114 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 114 L C 2.712 179.212 176.870 -0.617 0.000 1.092 114 L CA 1.400 55.946 54.840 -0.489 0.000 0.759 114 L CB -0.823 40.852 42.059 -0.640 0.000 0.903 114 L HN 0.369 nan 8.230 nan 0.000 0.435 115 A N -1.024 121.291 122.820 -0.841 0.000 1.933 115 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 115 A C 2.196 179.733 177.584 -0.080 0.000 1.175 115 A CA 1.481 53.230 52.037 -0.481 0.000 0.628 115 A CB -0.891 17.957 19.000 -0.254 0.000 0.814 115 A HN 0.469 nan 8.150 nan 0.000 0.444 116 H N -1.856 117.109 119.070 -0.175 0.000 2.353 116 H HA -0.146 4.409 4.556 -0.001 0.000 0.300 116 H C 2.094 177.349 175.328 -0.122 0.000 1.090 116 H CA 1.642 57.633 56.048 -0.096 0.000 1.327 116 H CB -0.028 29.706 29.762 -0.048 0.000 1.383 116 H HN 0.690 nan 8.280 nan 0.000 0.508 117 H N -0.826 118.032 119.070 -0.352 0.000 2.307 117 H HA -0.100 4.455 4.556 -0.001 0.000 0.303 117 H C 1.463 176.459 175.328 -0.554 0.000 1.073 117 H CA 1.108 56.799 56.048 -0.594 0.000 1.338 117 H CB -0.043 29.200 29.762 -0.866 0.000 1.389 117 H HN 0.304 nan 8.280 nan 0.000 0.503 118 F N 1.103 121.078 119.950 0.041 0.000 2.804 118 F HA 0.124 4.651 4.527 -0.001 0.000 0.303 118 F C 1.963 177.809 175.800 0.076 0.000 1.154 118 F CA 0.405 58.443 58.000 0.063 0.000 1.401 118 F CB -0.706 38.377 39.000 0.139 0.000 1.106 118 F HN 0.239 nan 8.300 nan 0.000 0.568 119 G N 1.145 110.035 108.800 0.151 0.000 2.685 119 G HA2 -0.477 3.482 3.960 -0.001 0.000 0.357 119 G HA3 -0.477 3.482 3.960 -0.001 0.000 0.357 119 G C 1.628 176.643 174.900 0.192 0.000 1.272 119 G CA 1.125 46.303 45.100 0.130 0.000 0.972 119 G HN 0.194 nan 8.290 nan 0.000 0.550 120 K N 0.827 121.311 120.400 0.140 0.000 2.152 120 K HA 0.004 4.323 4.320 -0.001 0.000 0.206 120 K C 2.435 179.123 176.600 0.148 0.000 1.048 120 K CA 1.668 58.032 56.287 0.128 0.000 0.933 120 K CB -0.576 31.974 32.500 0.084 0.000 0.721 120 K HN 0.721 nan 8.250 nan 0.000 0.447 121 E N -0.724 119.581 120.200 0.175 0.000 2.160 121 E HA -0.150 4.199 4.350 -0.001 0.000 0.195 121 E C -0.224 176.494 176.600 0.197 0.000 0.991 121 E CA 0.275 56.770 56.400 0.158 0.000 0.810 121 E CB -0.072 29.741 29.700 0.189 0.000 0.742 121 E HN 0.115 nan 8.360 nan 0.000 0.466 122 F N 2.223 122.250 119.950 0.128 0.000 2.439 122 F HA 0.032 4.558 4.527 -0.001 0.000 0.356 122 F C 0.435 176.290 175.800 0.091 0.000 1.161 122 F CA -0.180 57.890 58.000 0.117 0.000 1.151 122 F CB 0.244 39.334 39.000 0.151 0.000 1.222 122 F HN -0.253 nan 8.300 nan 0.000 0.558 123 T N 3.737 118.194 114.554 -0.162 0.000 2.934 123 T HA 0.396 4.745 4.350 -0.001 0.000 0.283 123 T C -1.864 172.734 174.700 -0.170 0.000 1.005 123 T CA -2.112 59.928 62.100 -0.101 0.000 1.041 123 T CB 1.816 70.652 68.868 -0.053 0.000 1.042 123 T HN 0.253 nan 8.240 nan 0.000 0.505 124 P HA -0.090 nan 4.420 nan 0.000 0.218 124 P C -1.502 175.756 177.300 -0.069 0.000 1.154 124 P CA 1.513 64.590 63.100 -0.039 0.000 0.872 124 P CB -1.040 30.659 31.700 -0.001 0.000 0.790 125 P HA -0.074 nan 4.420 nan 0.000 0.216 125 P C 1.609 178.843 177.300 -0.109 0.000 1.153 125 P CA 1.027 64.086 63.100 -0.069 0.000 0.844 125 P CB -0.517 31.149 31.700 -0.056 0.000 0.787 126 V N 0.643 120.448 119.914 -0.182 0.000 2.295 126 V HA -0.290 3.829 4.120 -0.001 0.000 0.246 126 V C 2.845 178.759 176.094 -0.299 0.000 1.049 126 V CA 2.216 64.365 62.300 -0.251 0.000 1.024 126 V CB -1.613 30.012 31.823 -0.330 0.000 0.648 126 V HN 0.173 nan 8.190 nan 0.000 0.447 127 Q N 0.472 119.960 119.800 -0.521 0.000 2.096 127 Q HA -0.255 4.084 4.340 -0.001 0.000 0.204 127 Q C 2.217 178.234 176.000 0.028 0.000 0.982 127 Q CA 2.353 58.008 55.803 -0.246 0.000 0.850 127 Q CB -0.414 28.295 28.738 -0.048 0.000 0.901 127 Q HN 0.598 nan 8.270 nan 0.000 0.422 128 A N 1.082 123.890 122.820 -0.020 0.000 1.869 128 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 128 A C 2.399 179.996 177.584 0.021 0.000 1.203 128 A CA 2.379 54.423 52.037 0.013 0.000 0.638 128 A CB -1.498 17.494 19.000 -0.013 0.000 0.831 128 A HN 0.654 nan 8.150 nan 0.000 0.450 129 A N -1.695 121.112 122.820 -0.021 0.000 1.865 129 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 129 A C 2.128 179.677 177.584 -0.058 0.000 1.191 129 A CA 1.833 53.828 52.037 -0.069 0.000 0.623 129 A CB -0.961 17.952 19.000 -0.145 0.000 0.826 129 A HN 0.608 nan 8.150 nan 0.000 0.444 130 Y N 0.209 120.526 120.300 0.028 0.000 2.128 130 Y HA -0.259 4.290 4.550 -0.001 0.000 0.284 130 Y C 2.885 178.847 175.900 0.103 0.000 1.154 130 Y CA 1.936 60.095 58.100 0.099 0.000 1.149 130 Y CB -0.280 38.314 38.460 0.224 0.000 0.976 130 Y HN 0.333 nan 8.280 nan 0.000 0.505 131 Q N 0.223 120.175 119.800 0.253 0.000 2.173 131 Q HA -0.279 4.060 4.340 -0.001 0.000 0.208 131 Q C 2.177 178.248 176.000 0.118 0.000 0.989 131 Q CA 1.814 57.722 55.803 0.175 0.000 0.872 131 Q CB -0.350 28.468 28.738 0.133 0.000 0.909 131 Q HN 0.428 nan 8.270 nan 0.000 0.420 132 K N -0.171 120.276 120.400 0.078 0.000 2.031 132 K HA -0.057 4.262 4.320 -0.001 0.000 0.205 132 K C 2.116 178.739 176.600 0.039 0.000 1.049 132 K CA 0.646 56.960 56.287 0.045 0.000 0.939 132 K CB 0.026 32.536 32.500 0.016 0.000 0.717 132 K HN -0.048 nan 8.250 nan 0.000 0.438 133 V N 0.230 120.162 119.914 0.030 0.000 2.332 133 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 133 V C 2.099 178.244 176.094 0.084 0.000 1.055 133 V CA 1.567 63.884 62.300 0.029 0.000 1.038 133 V CB -0.228 31.582 31.823 -0.021 0.000 0.651 133 V HN 0.138 nan 8.190 nan 0.000 0.450 134 V N 0.016 120.023 119.914 0.154 0.000 2.427 134 V HA -0.227 3.893 4.120 -0.001 0.000 0.248 134 V C 2.640 178.777 176.094 0.071 0.000 1.051 134 V CA 1.876 64.281 62.300 0.174 0.000 1.048 134 V CB -0.848 31.101 31.823 0.211 0.000 0.666 134 V HN 0.569 nan 8.190 nan 0.000 0.456 135 A N 0.302 123.159 122.820 0.061 0.000 1.902 135 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 135 A C 2.411 179.993 177.584 -0.002 0.000 1.181 135 A CA 1.927 53.987 52.037 0.039 0.000 0.623 135 A CB -1.214 17.815 19.000 0.049 0.000 0.818 135 A HN 0.517 nan 8.150 nan 0.000 0.443 136 G N -0.341 108.449 108.800 -0.017 0.000 2.459 136 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.217 136 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.217 136 G C 1.540 176.357 174.900 -0.139 0.000 1.183 136 G CA 1.429 46.500 45.100 -0.048 0.000 0.776 136 G HN 0.329 nan 8.290 nan 0.000 0.552 137 V N 1.804 121.570 119.914 -0.246 0.000 2.287 137 V HA -0.182 3.937 4.120 -0.001 0.000 0.248 137 V C 3.362 179.121 176.094 -0.559 0.000 1.053 137 V CA 2.168 64.103 62.300 -0.607 0.000 1.027 137 V CB -1.147 30.225 31.823 -0.751 0.000 0.646 137 V HN 0.520 nan 8.190 nan 0.000 0.447 138 A N 0.507 123.148 122.820 -0.298 0.000 1.859 138 A HA -0.323 3.996 4.320 -0.001 0.000 0.217 138 A C 2.062 179.556 177.584 -0.150 0.000 1.198 138 A CA 2.542 54.461 52.037 -0.196 0.000 0.629 138 A CB -0.940 18.047 19.000 -0.022 0.000 0.830 138 A HN 0.569 nan 8.150 nan 0.000 0.446 139 N N -0.025 118.661 118.700 -0.023 0.000 2.272 139 N HA -0.078 4.661 4.740 -0.001 0.000 0.185 139 N C 1.682 177.300 175.510 0.180 0.000 1.014 139 N CA 1.435 54.596 53.050 0.185 0.000 0.870 139 N CB -0.480 38.120 38.487 0.187 0.000 0.975 139 N HN 0.506 nan 8.380 nan 0.000 0.433 140 A N -0.204 122.575 122.820 -0.069 0.000 1.968 140 A HA 0.045 4.364 4.320 -0.001 0.000 0.217 140 A C 1.926 179.432 177.584 -0.131 0.000 1.169 140 A CA 0.712 52.706 52.037 -0.071 0.000 0.638 140 A CB -0.265 18.691 19.000 -0.075 0.000 0.812 140 A HN 0.218 nan 8.150 nan 0.000 0.446 141 L N -1.166 119.844 121.223 -0.355 0.000 2.591 141 L HA 0.194 4.534 4.340 -0.001 0.000 0.228 141 L C 2.402 179.104 176.870 -0.280 0.000 1.133 141 L CA 0.725 55.314 54.840 -0.418 0.000 0.880 141 L CB 0.047 41.547 42.059 -0.933 0.000 1.033 141 L HN 0.354 nan 8.230 nan 0.000 0.450 142 A N -1.389 121.346 122.820 -0.143 0.000 1.942 142 A HA -0.006 4.313 4.320 -0.001 0.000 0.209 142 A C 1.394 178.930 177.584 -0.079 0.000 1.214 142 A CA 0.263 52.256 52.037 -0.074 0.000 0.686 142 A CB -0.486 18.422 19.000 -0.154 0.000 0.871 142 A HN 0.386 nan 8.150 nan 0.000 0.460 143 H N -0.131 118.973 119.070 0.056 0.000 2.898 143 H HA 0.139 4.694 4.556 -0.001 0.000 0.291 143 H C 0.381 175.729 175.328 0.033 0.000 1.101 143 H CA 0.448 56.545 56.048 0.080 0.000 1.210 143 H CB 0.268 30.063 29.762 0.055 0.000 1.278 143 H HN 0.100 nan 8.280 nan 0.000 0.640 144 K N -0.366 120.074 120.400 0.066 0.000 2.483 144 K HA 0.065 4.384 4.320 -0.001 0.000 0.206 144 K C -0.525 176.118 176.600 0.071 0.000 1.086 144 K CA -0.138 56.146 56.287 -0.006 0.000 1.052 144 K CB 0.447 32.954 32.500 0.011 0.000 0.904 144 K HN 0.399 nan 8.250 nan 0.000 0.557 145 Y N 0.945 121.236 120.300 -0.015 0.000 2.634 145 Y HA 0.357 4.906 4.550 -0.001 0.000 0.292 145 Y C -0.464 175.476 175.900 0.066 0.000 0.996 145 Y CA -0.603 57.522 58.100 0.041 0.000 1.165 145 Y CB -0.228 38.270 38.460 0.064 0.000 1.194 145 Y HN 0.155 nan 8.280 nan 0.000 0.585 146 H N 0.000 119.111 119.070 0.068 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.074 56.048 0.043 0.000 1.023 146 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496