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 1y0d_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 0.000 176.124 176.094 0.049 0.000 1.182 1 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.803 31.823 -0.034 0.000 1.184 2 H N 1.345 120.388 119.070 -0.045 0.000 2.340 2 H HA 0.661 5.216 4.556 -0.002 0.000 0.233 2 H C -1.970 173.329 175.328 -0.049 0.000 1.435 2 H CA -0.421 55.603 56.048 -0.041 0.000 1.389 2 H CB 1.104 30.848 29.762 -0.031 0.000 1.491 2 H HN 0.527 nan 8.280 nan 0.000 0.518 3 L N 3.947 125.000 121.223 -0.282 0.000 2.265 3 L HA 0.149 4.488 4.340 -0.002 0.000 0.289 3 L C 0.901 177.571 176.870 -0.333 0.000 1.033 3 L CA -0.297 54.371 54.840 -0.286 0.000 0.814 3 L CB 1.543 43.488 42.059 -0.190 0.000 1.203 3 L HN 0.556 nan 8.230 nan 0.000 0.423 4 T N 2.356 116.705 114.554 -0.343 0.000 2.855 4 T HA 0.165 4.514 4.350 -0.002 0.000 0.314 4 T C -1.513 173.090 174.700 -0.161 0.000 1.077 4 T CA -0.978 60.975 62.100 -0.245 0.000 1.095 4 T CB 0.626 69.387 68.868 -0.178 0.000 0.987 4 T HN 0.523 nan 8.240 nan 0.000 0.546 5 P HA -0.208 nan 4.420 nan 0.000 0.216 5 P C 1.356 178.605 177.300 -0.085 0.000 1.153 5 P CA 1.609 64.655 63.100 -0.090 0.000 0.858 5 P CB -0.021 31.640 31.700 -0.066 0.000 0.789 6 E N 0.414 120.567 120.200 -0.079 0.000 2.347 6 E HA -0.149 4.200 4.350 -0.002 0.000 0.196 6 E C 1.640 178.191 176.600 -0.081 0.000 1.008 6 E CA 0.863 57.223 56.400 -0.067 0.000 0.852 6 E CB -0.570 29.099 29.700 -0.053 0.000 0.783 6 E HN 0.414 nan 8.360 nan 0.000 0.505 7 E N 1.124 121.259 120.200 -0.108 0.000 2.170 7 E HA -0.061 4.287 4.350 -0.002 0.000 0.191 7 E C 1.953 178.466 176.600 -0.145 0.000 0.981 7 E CA 0.520 56.845 56.400 -0.126 0.000 0.830 7 E CB 0.086 29.698 29.700 -0.146 0.000 0.775 7 E HN 0.084 nan 8.360 nan 0.000 0.470 8 K N 0.943 121.260 120.400 -0.139 0.000 2.211 8 K HA -0.115 4.204 4.320 -0.002 0.000 0.203 8 K C 2.221 178.756 176.600 -0.109 0.000 1.050 8 K CA 1.384 57.586 56.287 -0.141 0.000 0.945 8 K CB 0.009 32.432 32.500 -0.128 0.000 0.732 8 K HN 0.036 nan 8.250 nan 0.000 0.451 9 S N -0.318 115.333 115.700 -0.081 0.000 2.377 9 S HA 0.001 4.470 4.470 -0.002 0.000 0.223 9 S C 2.136 176.717 174.600 -0.032 0.000 1.030 9 S CA 0.706 58.877 58.200 -0.049 0.000 0.970 9 S CB -0.198 62.978 63.200 -0.039 0.000 0.830 9 S HN 0.337 nan 8.310 nan 0.000 0.473 10 A N 1.340 124.133 122.820 -0.045 0.000 1.898 10 A HA 0.095 4.414 4.320 -0.002 0.000 0.216 10 A C 2.398 179.983 177.584 0.002 0.000 1.181 10 A CA 1.640 53.665 52.037 -0.020 0.000 0.620 10 A CB -1.150 17.829 19.000 -0.035 0.000 0.819 10 A HN 0.470 nan 8.150 nan 0.000 0.442 11 V N -0.449 119.402 119.914 -0.105 0.000 2.261 11 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 11 V C 2.771 178.885 176.094 0.034 0.000 1.047 11 V CA 2.566 64.729 62.300 -0.229 0.000 1.015 11 V CB -1.224 30.308 31.823 -0.486 0.000 0.642 11 V HN 0.590 nan 8.190 nan 0.000 0.446 12 T N 0.129 114.688 114.554 0.008 0.000 2.746 12 T HA -0.153 4.196 4.350 -0.002 0.000 0.267 12 T C 2.033 176.814 174.700 0.134 0.000 1.039 12 T CA 1.618 63.765 62.100 0.078 0.000 1.142 12 T CB -0.426 68.445 68.868 0.005 0.000 0.866 12 T HN 0.570 nan 8.240 nan 0.000 0.444 13 A N 1.079 123.951 122.820 0.085 0.000 1.865 13 A HA -0.039 4.280 4.320 -0.002 0.000 0.217 13 A C 2.255 179.890 177.584 0.085 0.000 1.191 13 A CA 1.440 53.521 52.037 0.073 0.000 0.623 13 A CB -0.920 18.103 19.000 0.039 0.000 0.826 13 A HN 0.415 nan 8.150 nan 0.000 0.444 14 L N -1.328 119.952 121.223 0.095 0.000 2.017 14 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 14 L C 2.339 179.256 176.870 0.078 0.000 1.073 14 L CA 1.757 56.577 54.840 -0.033 0.000 0.745 14 L CB -0.487 41.539 42.059 -0.055 0.000 0.894 14 L HN 0.684 nan 8.230 nan 0.000 0.432 15 W N 0.288 121.652 121.300 0.108 0.000 2.359 15 W HA -0.184 4.475 4.660 -0.003 0.000 0.275 15 W C 1.861 178.450 176.519 0.118 0.000 1.217 15 W CA 1.201 58.640 57.345 0.158 0.000 1.196 15 W CB -0.275 29.311 29.460 0.210 0.000 1.129 15 W HN 0.407 nan 8.180 nan 0.000 0.566 16 G N 0.354 109.258 108.800 0.174 0.000 2.443 16 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.219 16 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.219 16 G C 1.508 176.430 174.900 0.038 0.000 1.131 16 G CA 0.519 45.676 45.100 0.094 0.000 0.775 16 G HN 0.229 nan 8.290 nan 0.000 0.547 17 K N -0.084 120.352 120.400 0.061 0.000 2.400 17 K HA 0.169 4.488 4.320 -0.002 0.000 0.194 17 K C 0.243 176.924 176.600 0.135 0.000 1.033 17 K CA -0.179 56.197 56.287 0.148 0.000 1.021 17 K CB 0.658 33.354 32.500 0.328 0.000 0.808 17 K HN 0.145 nan 8.250 nan 0.000 0.505 18 V N 2.969 122.854 119.914 -0.048 0.000 2.583 18 V HA 0.010 4.129 4.120 -0.002 0.000 0.287 18 V C 0.230 176.177 176.094 -0.245 0.000 1.051 18 V CA -0.754 61.414 62.300 -0.220 0.000 1.010 18 V CB 1.041 32.433 31.823 -0.719 0.000 0.988 18 V HN 0.213 nan 8.190 nan 0.000 0.478 19 N N 4.149 122.744 118.700 -0.176 0.000 2.521 19 N HA 0.063 4.802 4.740 -0.002 0.000 0.236 19 N C 0.817 176.240 175.510 -0.146 0.000 1.067 19 N CA 0.057 53.034 53.050 -0.122 0.000 0.939 19 N CB 1.372 39.815 38.487 -0.073 0.000 1.201 19 N HN 0.553 nan 8.380 nan 0.000 0.511 20 V N 2.329 122.159 119.914 -0.140 0.000 2.469 20 V HA -0.191 3.927 4.120 -0.002 0.000 0.251 20 V C 1.274 177.346 176.094 -0.037 0.000 1.064 20 V CA 1.873 64.123 62.300 -0.085 0.000 1.066 20 V CB -0.257 31.584 31.823 0.030 0.000 0.667 20 V HN 0.459 nan 8.190 nan 0.000 0.461 21 D N 0.470 120.854 120.400 -0.027 0.000 2.092 21 D HA -0.234 4.405 4.640 -0.002 0.000 0.193 21 D C 2.132 178.416 176.300 -0.025 0.000 0.994 21 D CA 2.193 56.184 54.000 -0.015 0.000 0.828 21 D CB -0.269 40.524 40.800 -0.012 0.000 0.963 21 D HN 0.872 nan 8.370 nan 0.000 0.450 22 E N 0.987 121.166 120.200 -0.034 0.000 2.047 22 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 22 E C 2.215 178.791 176.600 -0.041 0.000 0.987 22 E CA 0.864 57.251 56.400 -0.022 0.000 0.799 22 E CB -0.084 29.616 29.700 -0.001 0.000 0.752 22 E HN -0.007 nan 8.360 nan 0.000 0.449 23 V N 1.430 121.281 119.914 -0.105 0.000 2.407 23 V HA -0.182 3.937 4.120 -0.002 0.000 0.248 23 V C 2.505 178.528 176.094 -0.119 0.000 1.055 23 V CA 1.891 64.075 62.300 -0.194 0.000 1.049 23 V CB -0.910 30.725 31.823 -0.312 0.000 0.662 23 V HN 0.554 nan 8.190 nan 0.000 0.455 24 G N 0.109 108.868 108.800 -0.069 0.000 2.446 24 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.217 24 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.217 24 G C 1.627 176.507 174.900 -0.034 0.000 1.168 24 G CA 0.965 46.044 45.100 -0.036 0.000 0.771 24 G HN 0.578 nan 8.290 nan 0.000 0.551 25 G N 0.042 108.825 108.800 -0.029 0.000 2.408 25 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.217 25 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.217 25 G C 1.643 176.527 174.900 -0.026 0.000 1.150 25 G CA 0.971 46.059 45.100 -0.021 0.000 0.776 25 G HN 0.404 nan 8.290 nan 0.000 0.542 26 E N 0.575 120.757 120.200 -0.030 0.000 2.072 26 E HA -0.068 4.281 4.350 -0.002 0.000 0.191 26 E C 2.968 179.538 176.600 -0.050 0.000 0.985 26 E CA 0.972 57.356 56.400 -0.027 0.000 0.801 26 E CB -0.194 29.504 29.700 -0.003 0.000 0.750 26 E HN 0.350 nan 8.360 nan 0.000 0.452 27 A N 1.140 123.920 122.820 -0.067 0.000 1.873 27 A HA -0.153 4.166 4.320 -0.002 0.000 0.215 27 A C 2.218 179.781 177.584 -0.035 0.000 1.186 27 A CA 1.048 53.047 52.037 -0.063 0.000 0.616 27 A CB -0.630 18.317 19.000 -0.087 0.000 0.823 27 A HN 0.227 nan 8.150 nan 0.000 0.442 28 L N -0.008 121.199 121.223 -0.026 0.000 2.046 28 L HA -0.019 4.320 4.340 -0.002 0.000 0.208 28 L C 2.458 179.304 176.870 -0.039 0.000 1.077 28 L CA 2.178 57.009 54.840 -0.016 0.000 0.747 28 L CB -0.847 41.212 42.059 0.001 0.000 0.896 28 L HN 0.331 nan 8.230 nan 0.000 0.432 29 G N -0.984 107.791 108.800 -0.041 0.000 2.433 29 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.216 29 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.216 29 G C 1.756 176.621 174.900 -0.059 0.000 1.186 29 G CA 0.770 45.842 45.100 -0.047 0.000 0.779 29 G HN 0.341 nan 8.290 nan 0.000 0.543 30 R N -0.561 119.901 120.500 -0.063 0.000 2.105 30 R HA -0.034 4.305 4.340 -0.002 0.000 0.239 30 R C 2.542 178.781 176.300 -0.101 0.000 1.135 30 R CA 1.210 57.256 56.100 -0.090 0.000 0.967 30 R CB -0.477 29.769 30.300 -0.090 0.000 0.861 30 R HN 0.395 nan 8.270 nan 0.000 0.442 31 L N 1.090 122.289 121.223 -0.041 0.000 2.017 31 L HA -0.161 4.177 4.340 -0.002 0.000 0.208 31 L C 1.915 178.762 176.870 -0.038 0.000 1.073 31 L CA 1.688 56.540 54.840 0.019 0.000 0.745 31 L CB -0.235 41.871 42.059 0.079 0.000 0.894 31 L HN 0.130 nan 8.230 nan 0.000 0.432 32 L N -1.716 119.482 121.223 -0.041 0.000 2.275 32 L HA -0.124 4.215 4.340 -0.002 0.000 0.215 32 L C 2.188 179.008 176.870 -0.083 0.000 1.119 32 L CA 0.426 55.243 54.840 -0.038 0.000 0.790 32 L CB -0.595 41.451 42.059 -0.023 0.000 0.919 32 L HN 0.172 nan 8.230 nan 0.000 0.443 33 V N -1.161 118.681 119.914 -0.119 0.000 2.426 33 V HA -0.103 4.016 4.120 -0.002 0.000 0.242 33 V C 2.298 178.253 176.094 -0.230 0.000 1.036 33 V CA 0.888 63.107 62.300 -0.136 0.000 1.044 33 V CB 0.341 32.096 31.823 -0.114 0.000 0.688 33 V HN 0.130 nan 8.190 nan 0.000 0.462 34 V N -1.212 118.480 119.914 -0.372 0.000 2.453 34 V HA -0.112 4.006 4.120 -0.002 0.000 0.247 34 V C 0.736 176.264 176.094 -0.944 0.000 1.048 34 V CA 1.350 63.246 62.300 -0.674 0.000 1.049 34 V CB -0.604 30.718 31.823 -0.835 0.000 0.672 34 V HN 0.617 nan 8.190 nan 0.000 0.457 35 Y N -0.386 119.675 120.300 -0.399 0.000 2.748 35 Y HA 0.419 4.967 4.550 -0.003 0.000 0.359 35 Y C -1.900 173.546 175.900 -0.756 0.000 1.030 35 Y CA -3.236 54.295 58.100 -0.948 0.000 1.169 35 Y CB 0.318 38.057 38.460 -1.203 0.000 1.127 35 Y HN 0.149 nan 8.280 nan 0.000 0.644 36 P HA -0.189 nan 4.420 nan 0.000 0.221 36 P C 1.276 178.605 177.300 0.048 0.000 1.145 36 P CA 1.533 64.604 63.100 -0.048 0.000 0.795 36 P CB -0.083 31.646 31.700 0.048 0.000 0.775 37 W N 0.544 121.903 121.300 0.099 0.000 2.392 37 W HA -0.105 4.553 4.660 -0.003 0.000 0.279 37 W C 1.618 178.172 176.519 0.057 0.000 1.225 37 W CA 1.556 58.931 57.345 0.050 0.000 1.233 37 W CB -2.518 26.965 29.460 0.038 0.000 1.122 37 W HN -0.044 nan 8.180 nan 0.000 0.561 38 T N -1.316 113.172 114.554 -0.110 0.000 3.051 38 T HA -0.177 4.172 4.350 -0.002 0.000 0.269 38 T C 1.481 176.336 174.700 0.258 0.000 1.127 38 T CA 1.508 63.681 62.100 0.122 0.000 1.107 38 T CB -0.554 68.355 68.868 0.068 0.000 0.898 38 T HN 0.500 nan 8.240 nan 0.000 0.517 39 Q N 0.986 120.878 119.800 0.154 0.000 2.364 39 Q HA -0.047 4.292 4.340 -0.002 0.000 0.207 39 Q C 2.528 178.546 176.000 0.030 0.000 0.970 39 Q CA 0.887 56.806 55.803 0.194 0.000 0.888 39 Q CB -0.290 28.516 28.738 0.113 0.000 0.951 39 Q HN 0.766 nan 8.270 nan 0.000 0.469 40 R N 0.082 120.481 120.500 -0.167 0.000 2.170 40 R HA -0.168 4.170 4.340 -0.002 0.000 0.242 40 R C 1.044 176.994 176.300 -0.583 0.000 1.145 40 R CA 1.594 57.447 56.100 -0.413 0.000 0.984 40 R CB -0.569 29.381 30.300 -0.584 0.000 0.869 40 R HN 0.232 nan 8.270 nan 0.000 0.455 41 F N -0.241 119.475 119.950 -0.388 0.000 2.789 41 F HA 0.236 4.763 4.527 0.000 0.000 0.300 41 F C 0.506 175.713 175.800 -0.988 0.000 1.132 41 F CA 0.045 57.596 58.000 -0.749 0.000 1.404 41 F CB 0.323 38.670 39.000 -1.089 0.000 1.114 41 F HN -0.123 nan 8.300 nan 0.000 0.584 42 F N 0.305 120.139 119.950 -0.194 0.000 2.879 42 F HA 0.191 4.716 4.527 -0.003 0.000 0.354 42 F C 1.473 177.133 175.800 -0.233 0.000 1.291 42 F CA -0.617 57.086 58.000 -0.495 0.000 1.238 42 F CB -0.350 38.194 39.000 -0.761 0.000 1.005 42 F HN 0.027 nan 8.300 nan 0.000 0.508 43 E N -0.529 119.660 120.200 -0.017 0.000 2.347 43 E HA -0.135 4.214 4.350 -0.002 0.000 0.196 43 E C 1.654 178.315 176.600 0.102 0.000 1.008 43 E CA 1.274 57.700 56.400 0.043 0.000 0.852 43 E CB -0.150 29.554 29.700 0.006 0.000 0.783 43 E HN 0.424 nan 8.360 nan 0.000 0.505 44 S N -0.128 115.653 115.700 0.136 0.000 2.603 44 S HA 0.068 4.537 4.470 -0.002 0.000 0.220 44 S C 1.461 176.280 174.600 0.364 0.000 0.967 44 S CA -0.272 58.052 58.200 0.206 0.000 0.920 44 S CB -0.706 62.611 63.200 0.195 0.000 0.773 44 S HN 0.337 nan 8.310 nan 0.000 0.529 45 F N 2.165 122.173 119.950 0.097 0.000 2.710 45 F HA 0.290 4.816 4.527 -0.002 0.000 0.298 45 F C 1.981 177.810 175.800 0.048 0.000 1.137 45 F CA 0.058 58.105 58.000 0.077 0.000 1.444 45 F CB 0.048 39.100 39.000 0.088 0.000 1.111 45 F HN 0.582 nan 8.300 nan 0.000 0.580 46 G N 0.678 109.612 108.800 0.224 0.000 2.475 46 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.223 46 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.223 46 G C -1.069 173.896 174.900 0.108 0.000 1.201 46 G CA -0.381 44.795 45.100 0.126 0.000 0.962 46 G HN 0.152 nan 8.290 nan 0.000 0.586 47 D N 1.082 121.527 120.400 0.075 0.000 2.358 47 D HA 0.471 5.110 4.640 -0.002 0.000 0.258 47 D C 1.192 177.528 176.300 0.060 0.000 1.223 47 D CA 0.274 54.307 54.000 0.056 0.000 0.886 47 D CB 0.157 40.979 40.800 0.035 0.000 1.120 47 D HN 0.483 nan 8.370 nan 0.000 0.482 48 L N 2.969 124.226 121.223 0.057 0.000 3.358 48 L HA 0.080 4.419 4.340 -0.002 0.000 0.301 48 L C 1.856 178.745 176.870 0.031 0.000 1.276 48 L CA -0.157 54.713 54.840 0.050 0.000 1.028 48 L CB 0.190 42.292 42.059 0.071 0.000 1.421 48 L HN 0.376 nan 8.230 nan 0.000 0.604 49 S N -0.912 114.803 115.700 0.026 0.000 2.399 49 S HA -0.069 4.400 4.470 -0.002 0.000 0.231 49 S C 1.072 175.677 174.600 0.009 0.000 1.022 49 S CA 1.165 59.376 58.200 0.018 0.000 0.983 49 S CB -0.451 62.759 63.200 0.017 0.000 0.803 49 S HN 0.523 nan 8.310 nan 0.000 0.480 50 T N -3.428 111.129 114.554 0.005 0.000 2.865 50 T HA 0.598 4.946 4.350 -0.002 0.000 0.294 50 T C -2.792 171.901 174.700 -0.011 0.000 1.119 50 T CA -1.755 60.342 62.100 -0.005 0.000 1.007 50 T CB 1.389 70.254 68.868 -0.005 0.000 1.225 50 T HN -0.184 nan 8.240 nan 0.000 0.515 51 P HA -0.025 nan 4.420 nan 0.000 0.215 51 P C 0.990 178.275 177.300 -0.024 0.000 1.153 51 P CA 1.037 64.119 63.100 -0.030 0.000 0.853 51 P CB 0.005 31.682 31.700 -0.039 0.000 0.788 52 D N -0.511 119.878 120.400 -0.019 0.000 2.144 52 D HA -0.089 4.549 4.640 -0.002 0.000 0.200 52 D C 1.969 178.262 176.300 -0.011 0.000 0.978 52 D CA 1.350 55.340 54.000 -0.017 0.000 0.833 52 D CB -0.467 40.324 40.800 -0.015 0.000 0.961 52 D HN 0.090 nan 8.370 nan 0.000 0.470 53 A N 0.971 123.787 122.820 -0.006 0.000 1.902 53 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 53 A C 2.553 180.140 177.584 0.006 0.000 1.181 53 A CA 1.180 53.218 52.037 0.002 0.000 0.623 53 A CB -0.637 18.368 19.000 0.009 0.000 0.818 53 A HN 0.128 nan 8.150 nan 0.000 0.443 54 V N -0.133 119.782 119.914 0.001 0.000 2.273 54 V HA -0.224 3.895 4.120 -0.002 0.000 0.242 54 V C 2.646 178.733 176.094 -0.010 0.000 1.035 54 V CA 1.848 64.148 62.300 0.001 0.000 1.013 54 V CB -0.669 31.147 31.823 -0.012 0.000 0.652 54 V HN 0.483 nan 8.190 nan 0.000 0.452 55 M N 0.767 120.354 119.600 -0.020 0.000 2.144 55 M HA -0.107 4.372 4.480 -0.002 0.000 0.260 55 M C 2.048 178.336 176.300 -0.021 0.000 1.067 55 M CA 2.112 57.398 55.300 -0.024 0.000 1.095 55 M CB -1.689 30.893 32.600 -0.029 0.000 1.365 55 M HN 0.466 nan 8.290 nan 0.000 0.406 56 G N -0.341 108.448 108.800 -0.018 0.000 3.088 56 G HA2 -0.063 3.895 3.960 -0.002 0.000 0.217 56 G HA3 -0.063 3.895 3.960 -0.002 0.000 0.217 56 G C 0.579 175.466 174.900 -0.022 0.000 1.159 56 G CA -0.286 44.803 45.100 -0.019 0.000 0.760 56 G HN 0.391 nan 8.290 nan 0.000 0.550 57 N N 1.665 120.353 118.700 -0.019 0.000 2.434 57 N HA 0.064 4.803 4.740 -0.002 0.000 0.268 57 N C -1.110 174.365 175.510 -0.060 0.000 1.256 57 N CA -1.457 51.576 53.050 -0.028 0.000 0.914 57 N CB 1.956 40.442 38.487 -0.002 0.000 1.088 57 N HN -0.039 nan 8.380 nan 0.000 0.478 58 P HA -0.156 nan 4.420 nan 0.000 0.218 58 P C 0.722 177.934 177.300 -0.146 0.000 1.148 58 P CA 1.493 64.542 63.100 -0.085 0.000 0.822 58 P CB 0.376 32.034 31.700 -0.071 0.000 0.784 59 K N -0.505 119.749 120.400 -0.244 0.000 2.103 59 K HA -0.011 4.308 4.320 -0.002 0.000 0.204 59 K C 2.088 178.375 176.600 -0.522 0.000 1.052 59 K CA 0.934 56.904 56.287 -0.528 0.000 0.945 59 K CB -0.633 31.320 32.500 -0.911 0.000 0.722 59 K HN 0.050 nan 8.250 nan 0.000 0.443 60 V N 2.372 122.146 119.914 -0.234 0.000 2.358 60 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 60 V C 2.130 178.219 176.094 -0.007 0.000 1.047 60 V CA 1.620 63.913 62.300 -0.011 0.000 1.035 60 V CB -0.386 31.453 31.823 0.026 0.000 0.658 60 V HN 0.287 nan 8.190 nan 0.000 0.452 61 K N 0.581 120.956 120.400 -0.043 0.000 2.057 61 K HA -0.124 4.195 4.320 -0.002 0.000 0.207 61 K C 2.299 178.890 176.600 -0.015 0.000 1.049 61 K CA 1.565 57.836 56.287 -0.026 0.000 0.931 61 K CB -0.428 32.053 32.500 -0.033 0.000 0.714 61 K HN 0.474 nan 8.250 nan 0.000 0.440 62 A N 1.054 123.856 122.820 -0.030 0.000 1.898 62 A HA -0.193 4.126 4.320 -0.002 0.000 0.216 62 A C 1.983 179.597 177.584 0.050 0.000 1.181 62 A CA 1.580 53.613 52.037 -0.006 0.000 0.620 62 A CB -0.651 18.326 19.000 -0.039 0.000 0.819 62 A HN 0.321 nan 8.150 nan 0.000 0.442 63 H N -0.353 118.715 119.070 -0.003 0.000 2.357 63 H HA 0.012 4.567 4.556 -0.002 0.000 0.301 63 H C 2.216 177.607 175.328 0.105 0.000 1.082 63 H CA 1.698 57.814 56.048 0.114 0.000 1.342 63 H CB -0.528 29.407 29.762 0.287 0.000 1.389 63 H HN 0.353 nan 8.280 nan 0.000 0.511 64 G N 0.541 109.358 108.800 0.028 0.000 2.450 64 G HA2 -0.332 3.626 3.960 -0.002 0.000 0.220 64 G HA3 -0.332 3.626 3.960 -0.002 0.000 0.220 64 G C 1.676 176.559 174.900 -0.029 0.000 1.130 64 G CA 0.954 46.043 45.100 -0.018 0.000 0.760 64 G HN 0.495 nan 8.290 nan 0.000 0.557 65 K N 0.636 121.027 120.400 -0.015 0.000 2.097 65 K HA -0.027 4.292 4.320 -0.002 0.000 0.205 65 K C 2.327 178.937 176.600 0.017 0.000 1.050 65 K CA 1.383 57.674 56.287 0.008 0.000 0.938 65 K CB -0.253 32.252 32.500 0.009 0.000 0.718 65 K HN 0.278 nan 8.250 nan 0.000 0.442 66 K N 0.625 121.011 120.400 -0.022 0.000 1.985 66 K HA -0.111 4.208 4.320 -0.002 0.000 0.210 66 K C 2.043 178.640 176.600 -0.004 0.000 1.047 66 K CA 1.612 57.888 56.287 -0.019 0.000 0.932 66 K CB -0.076 32.377 32.500 -0.077 0.000 0.716 66 K HN 0.018 nan 8.250 nan 0.000 0.439 67 V N 1.917 121.778 119.914 -0.089 0.000 2.255 67 V HA -0.283 3.836 4.120 -0.002 0.000 0.247 67 V C 2.366 178.537 176.094 0.128 0.000 1.051 67 V CA 1.632 63.941 62.300 0.015 0.000 1.018 67 V CB -0.373 31.434 31.823 -0.027 0.000 0.641 67 V HN 0.427 nan 8.190 nan 0.000 0.445 68 L N 0.126 121.414 121.223 0.108 0.000 2.201 68 L HA -0.074 4.265 4.340 -0.002 0.000 0.212 68 L C 2.419 179.478 176.870 0.316 0.000 1.105 68 L CA 1.680 56.645 54.840 0.209 0.000 0.775 68 L CB -1.042 41.099 42.059 0.136 0.000 0.913 68 L HN 0.509 nan 8.230 nan 0.000 0.440 69 G N -0.693 108.234 108.800 0.212 0.000 2.404 69 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.215 69 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.215 69 G C 1.714 176.749 174.900 0.225 0.000 1.174 69 G CA 0.714 45.936 45.100 0.203 0.000 0.780 69 G HN 0.485 nan 8.290 nan 0.000 0.537 70 A N 0.273 123.227 122.820 0.223 0.000 1.933 70 A HA 0.052 4.370 4.320 -0.002 0.000 0.218 70 A C 2.176 179.968 177.584 0.347 0.000 1.175 70 A CA 1.532 53.714 52.037 0.241 0.000 0.628 70 A CB -0.535 18.630 19.000 0.276 0.000 0.814 70 A HN 0.428 nan 8.150 nan 0.000 0.444 71 F N 1.242 121.332 119.950 0.232 0.000 2.146 71 F HA -0.152 4.374 4.527 -0.002 0.000 0.298 71 F C 2.496 178.361 175.800 0.108 0.000 1.096 71 F CA 1.859 59.985 58.000 0.209 0.000 1.275 71 F CB -0.073 38.999 39.000 0.120 0.000 1.008 71 F HN 0.212 nan 8.300 nan 0.000 0.480 72 S N 0.194 116.131 115.700 0.394 0.000 2.382 72 S HA -0.196 4.272 4.470 -0.002 0.000 0.228 72 S C 1.429 176.072 174.600 0.071 0.000 1.027 72 S CA 1.401 59.769 58.200 0.279 0.000 0.991 72 S CB -0.474 63.062 63.200 0.561 0.000 0.823 72 S HN 0.436 nan 8.310 nan 0.000 0.469 73 D N 1.506 121.958 120.400 0.086 0.000 2.144 73 D HA -0.023 4.615 4.640 -0.002 0.000 0.199 73 D C 2.175 178.453 176.300 -0.037 0.000 0.984 73 D CA 1.204 55.220 54.000 0.028 0.000 0.834 73 D CB -0.871 39.931 40.800 0.003 0.000 0.955 73 D HN 0.453 nan 8.370 nan 0.000 0.465 74 G N 0.775 109.502 108.800 -0.122 0.000 2.442 74 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.219 74 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.219 74 G C 1.550 176.323 174.900 -0.212 0.000 1.141 74 G CA 0.168 45.177 45.100 -0.151 0.000 0.763 74 G HN 0.267 nan 8.290 nan 0.000 0.554 75 L N 0.463 121.481 121.223 -0.340 0.000 2.450 75 L HA 0.011 4.350 4.340 -0.002 0.000 0.224 75 L C 2.833 179.537 176.870 -0.277 0.000 1.149 75 L CA 0.984 55.596 54.840 -0.380 0.000 0.816 75 L CB -0.318 41.410 42.059 -0.551 0.000 0.932 75 L HN 0.374 nan 8.230 nan 0.000 0.449 76 A N -1.770 120.881 122.820 -0.281 0.000 2.348 76 A HA 0.048 4.367 4.320 -0.002 0.000 0.224 76 A C 0.480 177.609 177.584 -0.758 0.000 1.227 76 A CA 0.024 51.797 52.037 -0.440 0.000 0.885 76 A CB -0.321 18.425 19.000 -0.423 0.000 0.933 76 A HN 0.494 nan 8.150 nan 0.000 0.506 77 H N -1.325 117.656 119.070 -0.148 0.000 2.676 77 H HA 0.274 4.828 4.556 -0.002 0.000 0.238 77 H C 0.619 175.867 175.328 -0.134 0.000 1.276 77 H CA -0.478 55.487 56.048 -0.139 0.000 0.983 77 H CB 0.456 30.120 29.762 -0.163 0.000 2.000 77 H HN 0.172 nan 8.280 nan 0.000 0.584 78 L N 0.611 121.774 121.223 -0.101 0.000 2.447 78 L HA -0.121 4.217 4.340 -0.002 0.000 0.225 78 L C 1.325 178.151 176.870 -0.073 0.000 1.148 78 L CA 1.496 56.270 54.840 -0.109 0.000 0.808 78 L CB -0.170 41.796 42.059 -0.154 0.000 0.928 78 L HN 0.438 nan 8.230 nan 0.000 0.448 79 D N -1.329 119.041 120.400 -0.051 0.000 2.271 79 D HA -0.033 4.606 4.640 -0.002 0.000 0.206 79 D C 0.604 176.887 176.300 -0.028 0.000 0.967 79 D CA 0.531 54.509 54.000 -0.037 0.000 0.867 79 D CB 0.203 40.985 40.800 -0.029 0.000 0.960 79 D HN 0.185 nan 8.370 nan 0.000 0.509 80 N N 0.045 118.734 118.700 -0.018 0.000 2.711 80 N HA 0.134 4.872 4.740 -0.002 0.000 0.263 80 N C 0.451 175.934 175.510 -0.046 0.000 1.667 80 N CA -0.037 52.991 53.050 -0.037 0.000 0.785 80 N CB 0.082 38.546 38.487 -0.039 0.000 1.231 80 N HN -0.076 nan 8.380 nan 0.000 0.503 81 L N 0.446 121.656 121.223 -0.022 0.000 2.056 81 L HA -0.025 4.313 4.340 -0.002 0.000 0.207 81 L C 2.012 178.920 176.870 0.064 0.000 1.078 81 L CA 0.964 55.846 54.840 0.070 0.000 0.749 81 L CB -0.094 42.016 42.059 0.086 0.000 0.901 81 L HN 0.353 nan 8.230 nan 0.000 0.433 82 K N 0.082 120.428 120.400 -0.090 0.000 2.063 82 K HA -0.143 4.176 4.320 -0.002 0.000 0.208 82 K C 2.118 178.603 176.600 -0.192 0.000 1.048 82 K CA 1.449 57.548 56.287 -0.314 0.000 0.928 82 K CB -0.494 31.691 32.500 -0.525 0.000 0.713 82 K HN 0.397 nan 8.250 nan 0.000 0.442 83 G N 0.616 109.342 108.800 -0.124 0.000 2.402 83 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.216 83 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.216 83 G C 1.479 176.314 174.900 -0.109 0.000 1.162 83 G CA 1.218 46.270 45.100 -0.081 0.000 0.777 83 G HN 0.212 nan 8.290 nan 0.000 0.539 84 T N 0.849 115.285 114.554 -0.197 0.000 2.684 84 T HA -0.104 4.245 4.350 -0.002 0.000 0.267 84 T C 1.801 176.244 174.700 -0.429 0.000 1.036 84 T CA 1.052 62.912 62.100 -0.402 0.000 1.148 84 T CB -0.321 68.197 68.868 -0.584 0.000 0.863 84 T HN 0.286 nan 8.240 nan 0.000 0.436 85 F N 0.594 120.512 119.950 -0.054 0.000 2.765 85 F HA 0.445 4.971 4.527 -0.002 0.000 0.302 85 F C 2.196 178.039 175.800 0.071 0.000 1.111 85 F CA -0.355 57.635 58.000 -0.017 0.000 1.359 85 F CB -0.220 38.744 39.000 -0.061 0.000 1.097 85 F HN 0.098 nan 8.300 nan 0.000 0.577 86 A N 0.585 123.558 122.820 0.254 0.000 1.865 86 A HA -0.258 4.060 4.320 -0.002 0.000 0.217 86 A C 2.375 180.047 177.584 0.146 0.000 1.191 86 A CA 2.601 54.813 52.037 0.291 0.000 0.623 86 A CB -1.336 17.824 19.000 0.266 0.000 0.826 86 A HN 0.396 nan 8.150 nan 0.000 0.444 87 T N -2.267 112.344 114.554 0.096 0.000 2.867 87 T HA -0.077 4.271 4.350 -0.002 0.000 0.268 87 T C 1.679 176.445 174.700 0.109 0.000 1.057 87 T CA 1.398 63.541 62.100 0.071 0.000 1.136 87 T CB -0.329 68.563 68.868 0.039 0.000 0.874 87 T HN 0.093 nan 8.240 nan 0.000 0.466 88 L N 1.539 122.861 121.223 0.165 0.000 2.072 88 L HA 0.128 4.467 4.340 -0.002 0.000 0.205 88 L C 2.936 179.970 176.870 0.272 0.000 1.079 88 L CA 1.428 56.420 54.840 0.253 0.000 0.752 88 L CB -1.249 40.985 42.059 0.291 0.000 0.906 88 L HN 0.415 nan 8.230 nan 0.000 0.436 89 S N -0.820 114.992 115.700 0.187 0.000 2.356 89 S HA -0.228 4.240 4.470 -0.002 0.000 0.223 89 S C 1.925 176.575 174.600 0.085 0.000 1.032 89 S CA 1.633 59.933 58.200 0.167 0.000 1.005 89 S CB -0.157 63.146 63.200 0.172 0.000 0.867 89 S HN 0.531 nan 8.310 nan 0.000 0.449 90 E N 0.134 120.356 120.200 0.038 0.000 2.077 90 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 90 E C 2.075 178.652 176.600 -0.038 0.000 0.989 90 E CA 1.361 57.747 56.400 -0.024 0.000 0.800 90 E CB -0.268 29.428 29.700 -0.006 0.000 0.746 90 E HN 0.455 nan 8.360 nan 0.000 0.452 91 L N 0.286 121.526 121.223 0.029 0.000 2.017 91 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 91 L C 1.979 178.799 176.870 -0.084 0.000 1.073 91 L CA 1.924 56.753 54.840 -0.019 0.000 0.745 91 L CB -0.278 41.793 42.059 0.019 0.000 0.894 91 L HN 0.120 nan 8.230 nan 0.000 0.432 92 H N -1.986 117.069 119.070 -0.024 0.000 2.387 92 H HA -0.202 4.353 4.556 -0.002 0.000 0.299 92 H C 2.351 177.600 175.328 -0.133 0.000 1.099 92 H CA 1.832 57.904 56.048 0.040 0.000 1.315 92 H CB -0.625 29.357 29.762 0.367 0.000 1.380 92 H HN 0.571 nan 8.280 nan 0.000 0.513 93 C N 0.404 119.473 119.300 -0.384 0.000 2.610 93 C HA -0.101 4.358 4.460 -0.002 0.000 0.285 93 C C 2.328 177.106 174.990 -0.352 0.000 1.267 93 C CA 1.128 59.679 59.018 -0.778 0.000 1.716 93 C CB -0.522 26.474 27.740 -1.240 0.000 2.117 93 C HN 0.550 nan 8.230 nan 0.000 0.481 94 D N 0.179 120.423 120.400 -0.260 0.000 2.149 94 D HA -0.050 4.589 4.640 -0.002 0.000 0.201 94 D C 2.116 178.261 176.300 -0.258 0.000 0.972 94 D CA 1.304 55.218 54.000 -0.143 0.000 0.835 94 D CB -0.225 40.561 40.800 -0.024 0.000 0.966 94 D HN 0.443 nan 8.370 nan 0.000 0.476 95 K N -0.351 119.852 120.400 -0.329 0.000 2.240 95 K HA 0.266 4.585 4.320 -0.002 0.000 0.202 95 K C 2.094 178.358 176.600 -0.559 0.000 1.053 95 K CA 0.158 56.236 56.287 -0.349 0.000 0.973 95 K CB 0.002 32.390 32.500 -0.186 0.000 0.924 95 K HN 0.008 nan 8.250 nan 0.000 0.477 96 L N 0.163 121.109 121.223 -0.462 0.000 2.270 96 L HA 0.054 4.393 4.340 -0.002 0.000 0.210 96 L C -0.285 176.430 176.870 -0.259 0.000 1.104 96 L CA 0.265 54.903 54.840 -0.337 0.000 0.804 96 L CB -0.559 41.309 42.059 -0.318 0.000 0.937 96 L HN 0.422 nan 8.230 nan 0.000 0.450 97 H N -0.902 118.175 119.070 0.013 0.000 2.756 97 H HA -0.097 4.458 4.556 -0.002 0.000 0.315 97 H C -0.392 175.038 175.328 0.170 0.000 1.210 97 H CA 0.100 56.196 56.048 0.081 0.000 1.150 97 H CB -2.212 27.601 29.762 0.085 0.000 1.463 97 H HN 0.088 nan 8.280 nan 0.000 0.427 98 V N 1.555 121.558 119.914 0.148 0.000 2.364 98 V HA 0.039 4.158 4.120 -0.002 0.000 0.272 98 V C 0.998 177.103 176.094 0.019 0.000 1.036 98 V CA -0.585 61.654 62.300 -0.101 0.000 0.880 98 V CB 1.742 33.352 31.823 -0.355 0.000 0.991 98 V HN 0.316 nan 8.190 nan 0.000 0.460 99 D N 7.870 128.285 120.400 0.025 0.000 2.472 99 D HA 0.044 4.682 4.640 -0.002 0.000 0.248 99 D C -1.455 174.580 176.300 -0.442 0.000 1.174 99 D CA -1.493 52.455 54.000 -0.086 0.000 0.883 99 D CB 1.742 42.563 40.800 0.034 0.000 1.149 99 D HN 0.240 nan 8.370 nan 0.000 0.488 100 P HA -0.141 nan 4.420 nan 0.000 0.221 100 P C 0.951 177.947 177.300 -0.506 0.000 1.145 100 P CA 0.765 63.407 63.100 -0.764 0.000 0.795 100 P CB 0.280 31.661 31.700 -0.531 0.000 0.775 101 E N 0.387 120.406 120.200 -0.302 0.000 2.209 101 E HA -0.198 4.151 4.350 -0.002 0.000 0.196 101 E C 1.530 178.030 176.600 -0.166 0.000 0.993 101 E CA 1.438 57.743 56.400 -0.158 0.000 0.819 101 E CB -1.115 28.543 29.700 -0.070 0.000 0.745 101 E HN 0.280 nan 8.360 nan 0.000 0.477 102 N N -1.100 117.432 118.700 -0.280 0.000 2.223 102 N HA -0.138 4.601 4.740 -0.002 0.000 0.185 102 N C 1.073 176.498 175.510 -0.141 0.000 1.016 102 N CA 1.254 54.172 53.050 -0.220 0.000 0.863 102 N CB -0.186 38.121 38.487 -0.301 0.000 0.983 102 N HN 0.171 nan 8.380 nan 0.000 0.429 103 F N 1.072 120.986 119.950 -0.059 0.000 2.234 103 F HA 0.014 4.540 4.527 -0.001 0.000 0.299 103 F C 2.087 177.858 175.800 -0.049 0.000 1.087 103 F CA 0.696 58.654 58.000 -0.071 0.000 1.340 103 F CB -0.434 38.494 39.000 -0.120 0.000 1.031 103 F HN 0.017 nan 8.300 nan 0.000 0.500 104 R N 0.282 120.829 120.500 0.078 0.000 2.093 104 R HA 0.036 4.375 4.340 -0.002 0.000 0.224 104 R C 2.176 178.483 176.300 0.011 0.000 1.101 104 R CA 0.839 56.967 56.100 0.046 0.000 0.979 104 R CB -0.886 29.424 30.300 0.016 0.000 0.877 104 R HN 0.325 nan 8.270 nan 0.000 0.441 105 L N 0.994 122.187 121.223 -0.050 0.000 1.994 105 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 105 L C 2.547 179.418 176.870 0.002 0.000 1.071 105 L CA 0.962 55.724 54.840 -0.130 0.000 0.745 105 L CB -0.550 41.319 42.059 -0.316 0.000 0.892 105 L HN 0.129 nan 8.230 nan 0.000 0.431 106 L N 0.380 121.628 121.223 0.041 0.000 2.042 106 L HA -0.133 4.205 4.340 -0.002 0.000 0.210 106 L C 2.358 179.256 176.870 0.046 0.000 1.076 106 L CA 2.183 57.062 54.840 0.065 0.000 0.749 106 L CB -1.085 41.031 42.059 0.094 0.000 0.893 106 L HN 0.176 nan 8.230 nan 0.000 0.432 107 G N -0.770 108.069 108.800 0.065 0.000 2.476 107 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.218 107 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.218 107 G C 1.458 176.404 174.900 0.078 0.000 1.164 107 G CA 0.976 46.123 45.100 0.077 0.000 0.768 107 G HN 0.466 nan 8.290 nan 0.000 0.560 108 N N 0.206 118.954 118.700 0.080 0.000 2.120 108 N HA -0.083 4.656 4.740 -0.002 0.000 0.188 108 N C 2.327 177.890 175.510 0.088 0.000 1.024 108 N CA 1.004 54.111 53.050 0.096 0.000 0.852 108 N CB -0.552 37.992 38.487 0.096 0.000 1.003 108 N HN 0.193 nan 8.380 nan 0.000 0.424 109 V N 1.329 121.295 119.914 0.088 0.000 2.343 109 V HA -0.177 3.942 4.120 -0.002 0.000 0.247 109 V C 2.354 178.441 176.094 -0.012 0.000 1.051 109 V CA 1.020 63.352 62.300 0.054 0.000 1.036 109 V CB -0.537 31.331 31.823 0.074 0.000 0.654 109 V HN 0.210 nan 8.190 nan 0.000 0.451 110 L N 0.067 121.273 121.223 -0.028 0.000 2.012 110 L HA -0.155 4.184 4.340 -0.002 0.000 0.210 110 L C 2.366 179.178 176.870 -0.097 0.000 1.073 110 L CA 1.995 56.783 54.840 -0.086 0.000 0.748 110 L CB -0.593 41.385 42.059 -0.135 0.000 0.891 110 L HN 0.134 nan 8.230 nan 0.000 0.431 111 V N -1.053 118.850 119.914 -0.017 0.000 2.332 111 V HA -0.367 3.751 4.120 -0.002 0.000 0.248 111 V C 2.630 178.660 176.094 -0.107 0.000 1.055 111 V CA 1.949 64.252 62.300 0.004 0.000 1.038 111 V CB -0.874 31.067 31.823 0.197 0.000 0.651 111 V HN 0.674 nan 8.190 nan 0.000 0.450 112 C N -0.819 118.459 119.300 -0.036 0.000 2.425 112 C HA -0.091 4.368 4.460 -0.002 0.000 0.277 112 C C 2.747 177.685 174.990 -0.085 0.000 1.280 112 C CA 0.684 59.679 59.018 -0.038 0.000 1.744 112 C CB -0.851 26.884 27.740 -0.009 0.000 1.989 112 C HN 0.442 nan 8.230 nan 0.000 0.491 113 V N 1.093 120.936 119.914 -0.119 0.000 2.343 113 V HA -0.203 3.915 4.120 -0.002 0.000 0.247 113 V C 2.319 178.281 176.094 -0.219 0.000 1.051 113 V CA 1.808 64.030 62.300 -0.130 0.000 1.036 113 V CB -0.562 31.141 31.823 -0.201 0.000 0.654 113 V HN 0.562 nan 8.190 nan 0.000 0.451 114 L N -0.030 120.968 121.223 -0.375 0.000 2.093 114 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 114 L C 2.689 179.230 176.870 -0.549 0.000 1.085 114 L CA 1.423 55.971 54.840 -0.486 0.000 0.755 114 L CB -0.794 40.773 42.059 -0.820 0.000 0.904 114 L HN 0.354 nan 8.230 nan 0.000 0.435 115 A N -0.975 121.453 122.820 -0.653 0.000 1.873 115 A HA -0.252 4.066 4.320 -0.002 0.000 0.215 115 A C 2.261 179.847 177.584 0.005 0.000 1.186 115 A CA 1.445 53.313 52.037 -0.281 0.000 0.616 115 A CB -0.935 18.042 19.000 -0.038 0.000 0.823 115 A HN 0.478 nan 8.150 nan 0.000 0.442 116 H N -1.135 117.896 119.070 -0.065 0.000 2.319 116 H HA -0.205 4.350 4.556 -0.002 0.000 0.297 116 H C 2.050 177.377 175.328 -0.001 0.000 1.097 116 H CA 2.171 58.223 56.048 0.006 0.000 1.285 116 H CB -0.167 29.635 29.762 0.066 0.000 1.368 116 H HN 0.729 nan 8.280 nan 0.000 0.495 117 H N -1.487 117.411 119.070 -0.286 0.000 2.363 117 H HA -0.086 4.469 4.556 -0.002 0.000 0.301 117 H C 1.746 176.724 175.328 -0.583 0.000 1.074 117 H CA 1.067 56.810 56.048 -0.507 0.000 1.354 117 H CB 0.000 29.400 29.762 -0.604 0.000 1.397 117 H HN 0.337 nan 8.280 nan 0.000 0.516 118 F N 0.537 120.474 119.950 -0.021 0.000 2.776 118 F HA 0.141 4.667 4.527 -0.002 0.000 0.300 118 F C 1.890 177.710 175.800 0.033 0.000 1.116 118 F CA 0.312 58.319 58.000 0.011 0.000 1.375 118 F CB 0.301 39.335 39.000 0.057 0.000 1.109 118 F HN 0.242 nan 8.300 nan 0.000 0.585 119 G N 1.769 110.646 108.800 0.128 0.000 2.614 119 G HA2 -0.477 3.482 3.960 -0.002 0.000 0.303 119 G HA3 -0.477 3.482 3.960 -0.002 0.000 0.303 119 G C 1.456 176.467 174.900 0.184 0.000 1.270 119 G CA 0.675 45.841 45.100 0.110 0.000 0.988 119 G HN 0.317 nan 8.290 nan 0.000 0.551 120 K N 1.554 122.034 120.400 0.134 0.000 2.281 120 K HA -0.119 4.200 4.320 -0.002 0.000 0.203 120 K C 2.083 178.773 176.600 0.150 0.000 1.046 120 K CA 2.546 58.908 56.287 0.126 0.000 0.938 120 K CB -0.417 32.132 32.500 0.082 0.000 0.737 120 K HN 0.747 nan 8.250 nan 0.000 0.458 121 E N -0.507 119.809 120.200 0.193 0.000 2.268 121 E HA -0.100 4.248 4.350 -0.002 0.000 0.195 121 E C -0.312 176.415 176.600 0.211 0.000 0.995 121 E CA 0.111 56.624 56.400 0.187 0.000 0.836 121 E CB -0.051 29.794 29.700 0.241 0.000 0.763 121 E HN 0.246 nan 8.360 nan 0.000 0.491 122 F N 2.322 122.330 119.950 0.097 0.000 2.605 122 F HA 0.080 4.605 4.527 -0.002 0.000 0.352 122 F C 0.261 176.103 175.800 0.070 0.000 1.236 122 F CA -0.416 57.629 58.000 0.074 0.000 1.267 122 F CB -0.320 38.741 39.000 0.102 0.000 1.632 122 F HN -0.211 nan 8.300 nan 0.000 0.639 123 T N 1.940 116.454 114.554 -0.067 0.000 2.813 123 T HA 0.198 4.547 4.350 -0.002 0.000 0.297 123 T C -1.585 173.019 174.700 -0.160 0.000 1.036 123 T CA -1.444 60.615 62.100 -0.067 0.000 1.044 123 T CB 1.152 69.996 68.868 -0.040 0.000 0.993 123 T HN 0.177 nan 8.240 nan 0.000 0.535 124 P HA -0.095 nan 4.420 nan 0.000 0.216 124 P C -1.263 175.975 177.300 -0.104 0.000 1.157 124 P CA 1.567 64.624 63.100 -0.071 0.000 0.880 124 P CB -1.041 30.646 31.700 -0.022 0.000 0.791 125 P HA -0.043 nan 4.420 nan 0.000 0.221 125 P C 1.522 178.749 177.300 -0.122 0.000 1.150 125 P CA 1.007 64.057 63.100 -0.084 0.000 0.800 125 P CB -0.359 31.306 31.700 -0.057 0.000 0.787 126 V N 0.457 120.255 119.914 -0.192 0.000 2.453 126 V HA -0.189 3.930 4.120 -0.002 0.000 0.247 126 V C 2.924 178.820 176.094 -0.331 0.000 1.048 126 V CA 1.640 63.808 62.300 -0.220 0.000 1.049 126 V CB -1.136 30.553 31.823 -0.224 0.000 0.672 126 V HN 0.165 nan 8.190 nan 0.000 0.457 127 Q N 0.248 119.706 119.800 -0.570 0.000 2.084 127 Q HA -0.202 4.137 4.340 -0.002 0.000 0.202 127 Q C 2.254 178.218 176.000 -0.059 0.000 0.978 127 Q CA 1.926 57.463 55.803 -0.443 0.000 0.844 127 Q CB -0.236 28.322 28.738 -0.300 0.000 0.898 127 Q HN 0.607 nan 8.270 nan 0.000 0.426 128 A N 0.837 123.617 122.820 -0.066 0.000 1.940 128 A HA -0.138 4.180 4.320 -0.002 0.000 0.219 128 A C 2.261 179.838 177.584 -0.011 0.000 1.176 128 A CA 1.747 53.776 52.037 -0.014 0.000 0.631 128 A CB -0.875 18.112 19.000 -0.022 0.000 0.814 128 A HN 0.570 nan 8.150 nan 0.000 0.446 129 A N -1.538 121.254 122.820 -0.047 0.000 1.873 129 A HA -0.051 4.267 4.320 -0.002 0.000 0.215 129 A C 2.089 179.608 177.584 -0.108 0.000 1.186 129 A CA 1.499 53.473 52.037 -0.104 0.000 0.616 129 A CB -0.812 18.089 19.000 -0.165 0.000 0.823 129 A HN 0.547 nan 8.150 nan 0.000 0.442 130 Y N 0.416 120.728 120.300 0.021 0.000 2.224 130 Y HA -0.220 4.328 4.550 -0.002 0.000 0.289 130 Y C 2.863 178.832 175.900 0.114 0.000 1.146 130 Y CA 1.758 59.929 58.100 0.119 0.000 1.182 130 Y CB -0.112 38.517 38.460 0.282 0.000 0.983 130 Y HN 0.324 nan 8.280 nan 0.000 0.524 131 Q N 0.502 120.429 119.800 0.212 0.000 2.061 131 Q HA -0.218 4.121 4.340 -0.002 0.000 0.204 131 Q C 2.078 178.132 176.000 0.091 0.000 0.984 131 Q CA 1.601 57.494 55.803 0.150 0.000 0.846 131 Q CB -0.389 28.416 28.738 0.112 0.000 0.902 131 Q HN 0.496 nan 8.270 nan 0.000 0.421 132 K N -0.053 120.374 120.400 0.044 0.000 2.097 132 K HA -0.090 4.228 4.320 -0.002 0.000 0.206 132 K C 2.224 178.818 176.600 -0.009 0.000 1.049 132 K CA 1.193 57.486 56.287 0.010 0.000 0.933 132 K CB -0.060 32.428 32.500 -0.021 0.000 0.717 132 K HN -0.017 nan 8.250 nan 0.000 0.442 133 V N 1.222 121.120 119.914 -0.026 0.000 2.270 133 V HA -0.222 3.897 4.120 -0.002 0.000 0.245 133 V C 2.350 178.459 176.094 0.026 0.000 1.043 133 V CA 1.880 64.144 62.300 -0.060 0.000 1.014 133 V CB -0.506 31.217 31.823 -0.166 0.000 0.645 133 V HN 0.263 nan 8.190 nan 0.000 0.447 134 V N -0.537 119.470 119.914 0.155 0.000 2.490 134 V HA -0.131 3.988 4.120 -0.002 0.000 0.250 134 V C 2.432 178.582 176.094 0.095 0.000 1.061 134 V CA 1.912 64.334 62.300 0.204 0.000 1.064 134 V CB -1.287 30.683 31.823 0.244 0.000 0.670 134 V HN 0.379 nan 8.190 nan 0.000 0.461 135 A N 1.384 124.242 122.820 0.063 0.000 1.898 135 A HA 0.097 4.416 4.320 -0.002 0.000 0.216 135 A C 2.417 180.000 177.584 -0.003 0.000 1.181 135 A CA 1.851 53.908 52.037 0.034 0.000 0.620 135 A CB -1.517 17.504 19.000 0.034 0.000 0.819 135 A HN 0.702 nan 8.150 nan 0.000 0.442 136 G N -0.437 108.349 108.800 -0.023 0.000 2.446 136 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.217 136 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.217 136 G C 1.518 176.358 174.900 -0.100 0.000 1.168 136 G CA 1.364 46.432 45.100 -0.053 0.000 0.771 136 G HN 0.319 nan 8.290 nan 0.000 0.551 137 V N 1.561 121.387 119.914 -0.147 0.000 2.307 137 V HA -0.102 4.017 4.120 -0.002 0.000 0.245 137 V C 3.344 179.233 176.094 -0.341 0.000 1.045 137 V CA 1.996 64.097 62.300 -0.331 0.000 1.024 137 V CB -0.964 30.656 31.823 -0.338 0.000 0.651 137 V HN 0.475 nan 8.190 nan 0.000 0.449 138 A N 0.343 123.073 122.820 -0.151 0.000 1.908 138 A HA -0.300 4.019 4.320 -0.002 0.000 0.218 138 A C 2.046 179.600 177.584 -0.050 0.000 1.181 138 A CA 2.471 54.470 52.037 -0.063 0.000 0.627 138 A CB -0.903 18.136 19.000 0.066 0.000 0.818 138 A HN 0.717 nan 8.150 nan 0.000 0.445 139 N N -0.096 118.578 118.700 -0.043 0.000 2.106 139 N HA -0.043 4.695 4.740 -0.002 0.000 0.188 139 N C 2.020 177.530 175.510 0.000 0.000 1.029 139 N CA 0.980 54.026 53.050 -0.006 0.000 0.848 139 N CB -0.267 38.218 38.487 -0.002 0.000 1.007 139 N HN 0.489 nan 8.380 nan 0.000 0.423 140 A N 1.291 124.071 122.820 -0.066 0.000 1.908 140 A HA -0.096 4.223 4.320 -0.002 0.000 0.218 140 A C 2.094 179.715 177.584 0.061 0.000 1.181 140 A CA 1.108 53.128 52.037 -0.028 0.000 0.627 140 A CB -0.704 18.282 19.000 -0.024 0.000 0.818 140 A HN 0.207 nan 8.150 nan 0.000 0.445 141 L N -1.264 119.832 121.223 -0.211 0.000 2.376 141 L HA -0.077 4.261 4.340 -0.002 0.000 0.219 141 L C 2.609 179.506 176.870 0.045 0.000 1.133 141 L CA 0.748 55.395 54.840 -0.321 0.000 0.816 141 L CB -0.149 41.229 42.059 -1.135 0.000 0.933 141 L HN 0.446 nan 8.230 nan 0.000 0.449 142 A N -1.194 121.697 122.820 0.118 0.000 2.267 142 A HA -0.076 4.243 4.320 -0.002 0.000 0.213 142 A C 1.872 179.615 177.584 0.265 0.000 1.192 142 A CA 0.421 52.541 52.037 0.138 0.000 0.851 142 A CB -0.643 18.351 19.000 -0.011 0.000 0.881 142 A HN 0.623 nan 8.150 nan 0.000 0.494 143 H N -0.205 118.960 119.070 0.157 0.000 2.387 143 H HA 0.008 4.563 4.556 -0.002 0.000 0.299 143 H C 1.053 176.496 175.328 0.191 0.000 1.099 143 H CA 1.893 58.024 56.048 0.139 0.000 1.315 143 H CB 0.092 29.906 29.762 0.087 0.000 1.380 143 H HN 0.139 nan 8.280 nan 0.000 0.513 144 K N 0.638 120.891 120.400 -0.245 0.000 2.437 144 K HA 0.051 4.370 4.320 -0.002 0.000 0.198 144 K C -0.665 176.011 176.600 0.126 0.000 1.024 144 K CA -0.188 55.986 56.287 -0.188 0.000 1.148 144 K CB -0.113 32.215 32.500 -0.287 0.000 0.860 144 K HN 0.411 nan 8.250 nan 0.000 0.515 145 Y N 1.174 121.506 120.300 0.054 0.000 2.379 145 Y HA 0.009 4.557 4.550 -0.003 0.000 0.337 145 Y C 1.153 177.122 175.900 0.115 0.000 1.238 145 Y CA 0.083 58.224 58.100 0.068 0.000 1.405 145 Y CB 0.616 39.104 38.460 0.047 0.000 1.310 145 Y HN 0.300 nan 8.280 nan 0.000 0.569 146 H N 0.000 119.150 119.070 0.133 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.096 56.048 0.080 0.000 1.023 146 H CB 0.000 29.780 29.762 0.030 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496