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 1y0w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 H N 2.241 121.290 119.070 -0.035 0.000 2.788 2 H HA 0.447 5.001 4.556 -0.002 0.000 0.254 2 H C -1.272 174.030 175.328 -0.042 0.000 1.541 2 H CA -0.448 55.578 56.048 -0.035 0.000 1.295 2 H CB 0.676 30.422 29.762 -0.027 0.000 1.592 2 H HN 0.392 nan 8.280 nan 0.000 0.545 3 L N 4.455 125.526 121.223 -0.253 0.000 2.257 3 L HA 0.086 4.424 4.340 -0.002 0.000 0.290 3 L C 1.018 177.682 176.870 -0.342 0.000 1.044 3 L CA -0.224 54.470 54.840 -0.243 0.000 0.810 3 L CB 1.429 43.382 42.059 -0.176 0.000 1.193 3 L HN 0.572 nan 8.230 nan 0.000 0.425 4 T N 1.385 115.759 114.554 -0.299 0.000 2.813 4 T HA 0.233 4.582 4.350 -0.002 0.000 0.297 4 T C -1.756 172.850 174.700 -0.156 0.000 1.036 4 T CA -1.300 60.657 62.100 -0.238 0.000 1.044 4 T CB 0.778 69.565 68.868 -0.135 0.000 0.993 4 T HN 0.396 nan 8.240 nan 0.000 0.535 5 P HA -0.082 nan 4.420 nan 0.000 0.215 5 P C 1.628 178.882 177.300 -0.076 0.000 1.153 5 P CA 0.916 63.962 63.100 -0.090 0.000 0.853 5 P CB 0.074 31.733 31.700 -0.067 0.000 0.788 6 E N -0.314 119.847 120.200 -0.066 0.000 2.204 6 E HA -0.161 4.187 4.350 -0.002 0.000 0.194 6 E C 1.907 178.470 176.600 -0.061 0.000 0.989 6 E CA 0.917 57.286 56.400 -0.052 0.000 0.824 6 E CB -0.237 29.440 29.700 -0.039 0.000 0.756 6 E HN 0.448 nan 8.360 nan 0.000 0.477 7 E N 0.580 120.732 120.200 -0.080 0.000 2.072 7 E HA -0.177 4.172 4.350 -0.002 0.000 0.191 7 E C 2.070 178.602 176.600 -0.113 0.000 0.985 7 E CA 0.948 57.293 56.400 -0.092 0.000 0.801 7 E CB -0.024 29.613 29.700 -0.105 0.000 0.750 7 E HN 0.036 nan 8.360 nan 0.000 0.452 8 K N 0.876 121.205 120.400 -0.118 0.000 2.148 8 K HA -0.133 4.186 4.320 -0.002 0.000 0.204 8 K C 2.244 178.790 176.600 -0.089 0.000 1.050 8 K CA 1.496 57.709 56.287 -0.123 0.000 0.942 8 K CB -0.039 32.389 32.500 -0.121 0.000 0.724 8 K HN 0.045 nan 8.250 nan 0.000 0.446 9 S N -0.170 115.492 115.700 -0.063 0.000 2.395 9 S HA -0.001 4.468 4.470 -0.002 0.000 0.225 9 S C 2.141 176.732 174.600 -0.016 0.000 1.027 9 S CA 0.677 58.856 58.200 -0.035 0.000 0.965 9 S CB -0.203 62.980 63.200 -0.029 0.000 0.812 9 S HN 0.377 nan 8.310 nan 0.000 0.482 10 A N 1.468 124.273 122.820 -0.024 0.000 1.883 10 A HA 0.026 4.345 4.320 -0.002 0.000 0.217 10 A C 2.428 180.038 177.584 0.044 0.000 1.186 10 A CA 1.886 53.926 52.037 0.005 0.000 0.624 10 A CB -1.280 17.714 19.000 -0.010 0.000 0.822 10 A HN 0.486 nan 8.150 nan 0.000 0.444 11 V N -0.520 119.365 119.914 -0.050 0.000 2.295 11 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 11 V C 2.779 178.927 176.094 0.091 0.000 1.049 11 V CA 2.533 64.754 62.300 -0.133 0.000 1.024 11 V CB -1.149 30.409 31.823 -0.442 0.000 0.648 11 V HN 0.614 nan 8.190 nan 0.000 0.447 12 T N 0.114 114.692 114.554 0.040 0.000 2.746 12 T HA -0.139 4.210 4.350 -0.002 0.000 0.267 12 T C 2.055 176.847 174.700 0.154 0.000 1.039 12 T CA 1.535 63.698 62.100 0.106 0.000 1.142 12 T CB -0.441 68.444 68.868 0.028 0.000 0.866 12 T HN 0.567 nan 8.240 nan 0.000 0.444 13 A N 1.343 124.220 122.820 0.096 0.000 1.859 13 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 13 A C 2.251 179.887 177.584 0.086 0.000 1.198 13 A CA 1.653 53.734 52.037 0.074 0.000 0.629 13 A CB -1.044 17.980 19.000 0.039 0.000 0.830 13 A HN 0.405 nan 8.150 nan 0.000 0.446 14 L N -1.358 119.930 121.223 0.108 0.000 2.046 14 L HA -0.144 4.194 4.340 -0.002 0.000 0.208 14 L C 2.351 179.296 176.870 0.125 0.000 1.077 14 L CA 1.839 56.680 54.840 0.002 0.000 0.747 14 L CB -0.541 41.542 42.059 0.040 0.000 0.896 14 L HN 0.694 nan 8.230 nan 0.000 0.432 15 W N 0.204 121.592 121.300 0.147 0.000 2.350 15 W HA -0.173 4.486 4.660 -0.002 0.000 0.289 15 W C 1.940 178.539 176.519 0.132 0.000 1.215 15 W CA 1.242 58.700 57.345 0.188 0.000 1.236 15 W CB -0.328 29.265 29.460 0.223 0.000 1.130 15 W HN 0.388 nan 8.180 nan 0.000 0.541 16 G N 0.600 109.509 108.800 0.182 0.000 2.462 16 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.220 16 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.220 16 G C 1.466 176.380 174.900 0.022 0.000 1.121 16 G CA 0.735 45.888 45.100 0.089 0.000 0.758 16 G HN 0.272 nan 8.290 nan 0.000 0.559 17 K N -0.277 120.142 120.400 0.032 0.000 2.374 17 K HA 0.233 4.552 4.320 -0.002 0.000 0.196 17 K C 0.139 176.789 176.600 0.083 0.000 1.023 17 K CA -0.319 56.024 56.287 0.093 0.000 1.103 17 K CB 0.985 33.609 32.500 0.206 0.000 0.848 17 K HN 0.125 nan 8.250 nan 0.000 0.528 18 V N 2.809 122.660 119.914 -0.105 0.000 2.614 18 V HA 0.006 4.125 4.120 -0.002 0.000 0.291 18 V C 0.229 176.160 176.094 -0.271 0.000 1.049 18 V CA -0.735 61.404 62.300 -0.269 0.000 1.038 18 V CB 0.986 32.334 31.823 -0.793 0.000 0.980 18 V HN 0.237 nan 8.190 nan 0.000 0.481 19 N N 3.945 122.520 118.700 -0.208 0.000 2.469 19 N HA 0.077 4.815 4.740 -0.002 0.000 0.239 19 N C 0.757 176.165 175.510 -0.170 0.000 1.053 19 N CA 0.008 52.970 53.050 -0.146 0.000 0.937 19 N CB 1.535 39.968 38.487 -0.090 0.000 1.163 19 N HN 0.557 nan 8.380 nan 0.000 0.509 20 V N 1.965 121.789 119.914 -0.149 0.000 2.515 20 V HA -0.130 3.988 4.120 -0.002 0.000 0.250 20 V C 1.227 177.295 176.094 -0.043 0.000 1.058 20 V CA 1.678 63.920 62.300 -0.097 0.000 1.064 20 V CB -0.318 31.528 31.823 0.038 0.000 0.675 20 V HN 0.372 nan 8.190 nan 0.000 0.461 21 D N 0.713 121.095 120.400 -0.031 0.000 2.092 21 D HA -0.210 4.429 4.640 -0.002 0.000 0.193 21 D C 2.173 178.454 176.300 -0.033 0.000 0.994 21 D CA 2.175 56.164 54.000 -0.018 0.000 0.828 21 D CB -0.290 40.503 40.800 -0.012 0.000 0.963 21 D HN 0.843 nan 8.370 nan 0.000 0.450 22 E N 0.375 120.547 120.200 -0.046 0.000 2.072 22 E HA -0.125 4.223 4.350 -0.002 0.000 0.191 22 E C 1.977 178.539 176.600 -0.065 0.000 0.985 22 E CA 0.867 57.245 56.400 -0.037 0.000 0.801 22 E CB 0.013 29.702 29.700 -0.018 0.000 0.750 22 E HN 0.047 nan 8.360 nan 0.000 0.452 23 V N 1.131 120.960 119.914 -0.142 0.000 2.515 23 V HA -0.129 3.990 4.120 -0.002 0.000 0.250 23 V C 2.427 178.440 176.094 -0.135 0.000 1.058 23 V CA 1.727 63.888 62.300 -0.232 0.000 1.064 23 V CB -0.687 30.921 31.823 -0.358 0.000 0.675 23 V HN 0.534 nan 8.190 nan 0.000 0.461 24 G N 0.300 109.051 108.800 -0.082 0.000 2.421 24 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.216 24 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.216 24 G C 1.651 176.524 174.900 -0.045 0.000 1.171 24 G CA 0.951 46.022 45.100 -0.049 0.000 0.775 24 G HN 0.564 nan 8.290 nan 0.000 0.543 25 G N 0.174 108.953 108.800 -0.035 0.000 2.418 25 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.217 25 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.217 25 G C 1.641 176.523 174.900 -0.029 0.000 1.158 25 G CA 1.074 46.159 45.100 -0.026 0.000 0.771 25 G HN 0.407 nan 8.290 nan 0.000 0.545 26 E N 0.525 120.706 120.200 -0.031 0.000 2.077 26 E HA -0.088 4.261 4.350 -0.002 0.000 0.193 26 E C 2.960 179.535 176.600 -0.041 0.000 0.989 26 E CA 1.032 57.419 56.400 -0.022 0.000 0.800 26 E CB -0.209 29.499 29.700 0.013 0.000 0.746 26 E HN 0.358 nan 8.360 nan 0.000 0.452 27 A N 1.021 123.805 122.820 -0.060 0.000 1.873 27 A HA -0.145 4.174 4.320 -0.002 0.000 0.215 27 A C 2.182 179.746 177.584 -0.034 0.000 1.186 27 A CA 0.963 52.965 52.037 -0.058 0.000 0.616 27 A CB -0.579 18.371 19.000 -0.083 0.000 0.823 27 A HN 0.230 nan 8.150 nan 0.000 0.442 28 L N 0.183 121.385 121.223 -0.034 0.000 2.017 28 L HA -0.020 4.319 4.340 -0.002 0.000 0.208 28 L C 2.450 179.296 176.870 -0.039 0.000 1.073 28 L CA 2.269 57.093 54.840 -0.027 0.000 0.745 28 L CB -1.100 40.942 42.059 -0.029 0.000 0.894 28 L HN 0.326 nan 8.230 nan 0.000 0.432 29 G N -0.891 107.886 108.800 -0.039 0.000 2.459 29 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.217 29 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.217 29 G C 1.777 176.649 174.900 -0.046 0.000 1.183 29 G CA 0.845 45.921 45.100 -0.040 0.000 0.776 29 G HN 0.377 nan 8.290 nan 0.000 0.552 30 R N -0.553 119.918 120.500 -0.047 0.000 2.120 30 R HA 0.025 4.364 4.340 -0.002 0.000 0.234 30 R C 2.507 178.775 176.300 -0.053 0.000 1.123 30 R CA 0.955 57.017 56.100 -0.063 0.000 0.975 30 R CB -0.440 29.821 30.300 -0.065 0.000 0.866 30 R HN 0.386 nan 8.270 nan 0.000 0.446 31 L N 1.070 122.290 121.223 -0.006 0.000 2.012 31 L HA -0.170 4.169 4.340 -0.002 0.000 0.210 31 L C 1.874 178.745 176.870 0.001 0.000 1.073 31 L CA 1.729 56.603 54.840 0.057 0.000 0.748 31 L CB -0.230 41.870 42.059 0.068 0.000 0.891 31 L HN 0.132 nan 8.230 nan 0.000 0.431 32 L N -1.880 119.327 121.223 -0.027 0.000 2.156 32 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 32 L C 2.301 179.126 176.870 -0.075 0.000 1.095 32 L CA 0.568 55.386 54.840 -0.036 0.000 0.770 32 L CB -0.520 41.524 42.059 -0.025 0.000 0.914 32 L HN 0.145 nan 8.230 nan 0.000 0.439 33 V N -0.935 118.923 119.914 -0.094 0.000 2.346 33 V HA -0.152 3.966 4.120 -0.002 0.000 0.244 33 V C 2.324 178.300 176.094 -0.197 0.000 1.037 33 V CA 1.114 63.345 62.300 -0.115 0.000 1.029 33 V CB 0.141 31.905 31.823 -0.098 0.000 0.663 33 V HN 0.154 nan 8.190 nan 0.000 0.454 34 V N -1.374 118.362 119.914 -0.297 0.000 2.548 34 V HA -0.122 3.997 4.120 -0.002 0.000 0.249 34 V C 0.868 176.462 176.094 -0.833 0.000 1.055 34 V CA 1.358 63.325 62.300 -0.554 0.000 1.065 34 V CB -0.595 30.791 31.823 -0.729 0.000 0.681 34 V HN 0.626 nan 8.190 nan 0.000 0.462 35 Y N -0.883 119.171 120.300 -0.411 0.000 2.638 35 Y HA 0.396 4.944 4.550 -0.003 0.000 0.367 35 Y C -1.845 173.535 175.900 -0.868 0.000 1.001 35 Y CA -2.970 54.543 58.100 -0.979 0.000 1.133 35 Y CB 0.182 38.039 38.460 -1.005 0.000 1.199 35 Y HN 0.201 nan 8.280 nan 0.000 0.642 36 P HA -0.214 nan 4.420 nan 0.000 0.218 36 P C 1.234 178.539 177.300 0.009 0.000 1.146 36 P CA 1.818 64.859 63.100 -0.100 0.000 0.820 36 P CB -0.094 31.617 31.700 0.019 0.000 0.778 37 W N -0.153 121.200 121.300 0.090 0.000 2.465 37 W HA -0.091 4.567 4.660 -0.003 0.000 0.268 37 W C 1.540 178.090 176.519 0.053 0.000 1.242 37 W CA 1.395 58.768 57.345 0.047 0.000 1.248 37 W CB -2.516 26.966 29.460 0.036 0.000 1.118 37 W HN -0.061 nan 8.180 nan 0.000 0.587 38 T N -1.386 113.119 114.554 -0.080 0.000 3.098 38 T HA -0.154 4.195 4.350 -0.002 0.000 0.266 38 T C 1.426 176.278 174.700 0.252 0.000 1.145 38 T CA 1.376 63.562 62.100 0.145 0.000 1.092 38 T CB -0.521 68.416 68.868 0.114 0.000 0.908 38 T HN 0.474 nan 8.240 nan 0.000 0.526 39 Q N 0.996 120.887 119.800 0.151 0.000 2.437 39 Q HA -0.017 4.321 4.340 -0.002 0.000 0.210 39 Q C 2.459 178.488 176.000 0.048 0.000 0.972 39 Q CA 0.690 56.611 55.803 0.196 0.000 0.903 39 Q CB -0.274 28.533 28.738 0.115 0.000 0.967 39 Q HN 0.764 nan 8.270 nan 0.000 0.486 40 R N -0.134 120.276 120.500 -0.151 0.000 2.200 40 R HA -0.139 4.200 4.340 -0.002 0.000 0.234 40 R C 0.810 176.777 176.300 -0.555 0.000 1.127 40 R CA 1.360 57.233 56.100 -0.378 0.000 0.989 40 R CB -0.346 29.637 30.300 -0.529 0.000 0.869 40 R HN 0.186 nan 8.270 nan 0.000 0.459 41 F N -0.393 119.353 119.950 -0.340 0.000 2.776 41 F HA 0.249 4.777 4.527 0.000 0.000 0.300 41 F C 0.376 175.550 175.800 -1.044 0.000 1.116 41 F CA -0.070 57.505 58.000 -0.708 0.000 1.375 41 F CB 0.342 38.764 39.000 -0.964 0.000 1.109 41 F HN -0.116 nan 8.300 nan 0.000 0.585 42 F N -0.025 119.814 119.950 -0.184 0.000 2.841 42 F HA 0.199 4.725 4.527 -0.003 0.000 0.358 42 F C 1.628 177.282 175.800 -0.244 0.000 1.261 42 F CA -0.992 56.709 58.000 -0.497 0.000 1.233 42 F CB -0.630 37.954 39.000 -0.693 0.000 1.008 42 F HN 0.035 nan 8.300 nan 0.000 0.507 43 E N -0.430 119.749 120.200 -0.034 0.000 2.204 43 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 43 E C 1.803 178.465 176.600 0.104 0.000 0.989 43 E CA 1.466 57.889 56.400 0.038 0.000 0.824 43 E CB -0.256 29.444 29.700 -0.001 0.000 0.756 43 E HN 0.360 nan 8.360 nan 0.000 0.477 44 S N -0.208 115.570 115.700 0.130 0.000 2.603 44 S HA -0.011 4.457 4.470 -0.002 0.000 0.229 44 S C 1.148 175.984 174.600 0.394 0.000 0.972 44 S CA -0.107 58.221 58.200 0.213 0.000 0.935 44 S CB -0.383 62.941 63.200 0.207 0.000 0.769 44 S HN 0.169 nan 8.310 nan 0.000 0.536 45 F N 2.543 122.553 119.950 0.101 0.000 2.811 45 F HA 0.401 4.926 4.527 -0.002 0.000 0.301 45 F C 1.937 177.768 175.800 0.052 0.000 1.151 45 F CA -0.493 57.557 58.000 0.083 0.000 1.412 45 F CB -0.596 38.467 39.000 0.106 0.000 1.113 45 F HN 0.490 nan 8.300 nan 0.000 0.579 46 G N 0.168 109.099 108.800 0.217 0.000 2.488 46 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.237 46 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.237 46 G C -0.627 174.338 174.900 0.109 0.000 1.209 46 G CA -0.266 44.908 45.100 0.123 0.000 0.929 46 G HN 0.190 nan 8.290 nan 0.000 0.578 47 D N 1.183 121.627 120.400 0.074 0.000 2.358 47 D HA 0.440 5.079 4.640 -0.002 0.000 0.258 47 D C 1.139 177.476 176.300 0.062 0.000 1.223 47 D CA 0.215 54.249 54.000 0.057 0.000 0.886 47 D CB 0.135 40.956 40.800 0.036 0.000 1.120 47 D HN 0.477 nan 8.370 nan 0.000 0.482 48 L N 2.931 124.191 121.223 0.061 0.000 3.358 48 L HA 0.078 4.417 4.340 -0.002 0.000 0.301 48 L C 1.698 178.589 176.870 0.034 0.000 1.276 48 L CA -0.143 54.730 54.840 0.055 0.000 1.028 48 L CB 0.282 42.388 42.059 0.077 0.000 1.421 48 L HN 0.335 nan 8.230 nan 0.000 0.604 49 S N -1.604 114.113 115.700 0.028 0.000 2.461 49 S HA 0.009 4.478 4.470 -0.002 0.000 0.228 49 S C 1.005 175.610 174.600 0.010 0.000 1.005 49 S CA 0.619 58.831 58.200 0.019 0.000 0.942 49 S CB -0.330 62.881 63.200 0.019 0.000 0.776 49 S HN 0.465 nan 8.310 nan 0.000 0.514 50 T N -2.946 111.611 114.554 0.005 0.000 2.901 50 T HA 0.586 4.934 4.350 -0.002 0.000 0.293 50 T C -2.743 171.952 174.700 -0.010 0.000 1.084 50 T CA -1.858 60.239 62.100 -0.004 0.000 1.008 50 T CB 1.478 70.344 68.868 -0.004 0.000 1.170 50 T HN -0.246 nan 8.240 nan 0.000 0.509 51 P HA -0.075 nan 4.420 nan 0.000 0.215 51 P C 0.957 178.244 177.300 -0.022 0.000 1.157 51 P CA 1.157 64.240 63.100 -0.027 0.000 0.874 51 P CB 0.005 31.684 31.700 -0.035 0.000 0.790 52 D N -0.854 119.536 120.400 -0.017 0.000 2.178 52 D HA -0.078 4.561 4.640 -0.002 0.000 0.202 52 D C 1.967 178.262 176.300 -0.010 0.000 0.974 52 D CA 1.330 55.321 54.000 -0.015 0.000 0.841 52 D CB -0.660 40.132 40.800 -0.013 0.000 0.953 52 D HN 0.088 nan 8.370 nan 0.000 0.478 53 A N 0.785 123.603 122.820 -0.004 0.000 1.902 53 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 53 A C 2.524 180.112 177.584 0.007 0.000 1.181 53 A CA 1.122 53.161 52.037 0.004 0.000 0.623 53 A CB -0.617 18.390 19.000 0.011 0.000 0.818 53 A HN 0.143 nan 8.150 nan 0.000 0.443 54 V N -0.247 119.669 119.914 0.003 0.000 2.323 54 V HA -0.215 3.904 4.120 -0.002 0.000 0.244 54 V C 2.613 178.703 176.094 -0.007 0.000 1.041 54 V CA 1.826 64.129 62.300 0.004 0.000 1.025 54 V CB -0.613 31.206 31.823 -0.006 0.000 0.656 54 V HN 0.476 nan 8.190 nan 0.000 0.451 55 M N 0.553 120.144 119.600 -0.016 0.000 2.229 55 M HA -0.001 4.478 4.480 -0.002 0.000 0.264 55 M C 2.026 178.316 176.300 -0.018 0.000 1.063 55 M CA 1.795 57.083 55.300 -0.020 0.000 1.114 55 M CB -1.472 31.113 32.600 -0.024 0.000 1.387 55 M HN 0.438 nan 8.290 nan 0.000 0.420 56 G N -0.362 108.428 108.800 -0.016 0.000 3.126 56 G HA2 -0.051 3.908 3.960 -0.002 0.000 0.224 56 G HA3 -0.051 3.908 3.960 -0.002 0.000 0.224 56 G C 0.569 175.456 174.900 -0.020 0.000 1.142 56 G CA -0.296 44.794 45.100 -0.017 0.000 0.759 56 G HN 0.363 nan 8.290 nan 0.000 0.550 57 N N 1.663 120.353 118.700 -0.017 0.000 2.440 57 N HA 0.058 4.797 4.740 -0.002 0.000 0.265 57 N C -1.208 174.269 175.510 -0.056 0.000 1.239 57 N CA -1.276 51.758 53.050 -0.026 0.000 0.909 57 N CB 2.012 40.498 38.487 -0.002 0.000 1.066 57 N HN -0.031 nan 8.380 nan 0.000 0.474 58 P HA -0.105 nan 4.420 nan 0.000 0.218 58 P C 0.713 177.929 177.300 -0.140 0.000 1.149 58 P CA 1.355 64.406 63.100 -0.082 0.000 0.817 58 P CB 0.400 32.058 31.700 -0.070 0.000 0.785 59 K N -0.493 119.762 120.400 -0.243 0.000 2.155 59 K HA -0.017 4.301 4.320 -0.002 0.000 0.203 59 K C 2.040 178.370 176.600 -0.450 0.000 1.052 59 K CA 0.849 56.835 56.287 -0.501 0.000 0.948 59 K CB -0.540 31.421 32.500 -0.899 0.000 0.728 59 K HN -0.004 nan 8.250 nan 0.000 0.448 60 V N 1.926 121.723 119.914 -0.195 0.000 2.358 60 V HA -0.232 3.886 4.120 -0.002 0.000 0.246 60 V C 1.981 178.080 176.094 0.007 0.000 1.047 60 V CA 1.688 63.995 62.300 0.011 0.000 1.035 60 V CB -0.302 31.537 31.823 0.026 0.000 0.658 60 V HN 0.276 nan 8.190 nan 0.000 0.452 61 K N 0.311 120.693 120.400 -0.030 0.000 2.057 61 K HA -0.088 4.231 4.320 -0.002 0.000 0.206 61 K C 2.280 178.878 176.600 -0.003 0.000 1.050 61 K CA 1.442 57.719 56.287 -0.017 0.000 0.935 61 K CB -0.387 32.097 32.500 -0.026 0.000 0.715 61 K HN 0.464 nan 8.250 nan 0.000 0.439 62 A N 0.838 123.650 122.820 -0.013 0.000 1.930 62 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 62 A C 1.934 179.570 177.584 0.086 0.000 1.175 62 A CA 1.600 53.647 52.037 0.015 0.000 0.627 62 A CB -0.651 18.342 19.000 -0.013 0.000 0.815 62 A HN 0.311 nan 8.150 nan 0.000 0.443 63 H N -0.224 118.854 119.070 0.013 0.000 2.389 63 H HA 0.004 4.559 4.556 -0.002 0.000 0.299 63 H C 2.196 177.585 175.328 0.102 0.000 1.081 63 H CA 1.560 57.680 56.048 0.121 0.000 1.345 63 H CB -0.564 29.371 29.762 0.289 0.000 1.393 63 H HN 0.345 nan 8.280 nan 0.000 0.520 64 G N 0.434 109.234 108.800 -0.000 0.000 2.440 64 G HA2 -0.349 3.609 3.960 -0.002 0.000 0.218 64 G HA3 -0.349 3.609 3.960 -0.002 0.000 0.218 64 G C 1.717 176.595 174.900 -0.037 0.000 1.154 64 G CA 0.936 46.007 45.100 -0.048 0.000 0.767 64 G HN 0.484 nan 8.290 nan 0.000 0.552 65 K N 0.614 121.010 120.400 -0.008 0.000 2.097 65 K HA -0.102 4.217 4.320 -0.002 0.000 0.206 65 K C 2.369 178.988 176.600 0.031 0.000 1.049 65 K CA 1.634 57.930 56.287 0.016 0.000 0.933 65 K CB -0.216 32.297 32.500 0.021 0.000 0.717 65 K HN 0.313 nan 8.250 nan 0.000 0.442 66 K N 0.393 120.799 120.400 0.011 0.000 2.025 66 K HA -0.088 4.230 4.320 -0.002 0.000 0.207 66 K C 1.933 178.547 176.600 0.023 0.000 1.049 66 K CA 1.281 57.587 56.287 0.031 0.000 0.933 66 K CB 0.039 32.572 32.500 0.054 0.000 0.714 66 K HN 0.030 nan 8.250 nan 0.000 0.438 67 V N 1.833 121.703 119.914 -0.073 0.000 2.343 67 V HA -0.253 3.865 4.120 -0.002 0.000 0.247 67 V C 2.332 178.488 176.094 0.104 0.000 1.051 67 V CA 1.487 63.779 62.300 -0.013 0.000 1.036 67 V CB -0.271 31.498 31.823 -0.090 0.000 0.654 67 V HN 0.402 nan 8.190 nan 0.000 0.451 68 L N -0.121 121.159 121.223 0.095 0.000 2.240 68 L HA 0.004 4.343 4.340 -0.002 0.000 0.211 68 L C 2.480 179.532 176.870 0.302 0.000 1.106 68 L CA 1.459 56.415 54.840 0.193 0.000 0.793 68 L CB -0.985 41.154 42.059 0.134 0.000 0.927 68 L HN 0.487 nan 8.230 nan 0.000 0.446 69 G N -0.342 108.583 108.800 0.209 0.000 2.421 69 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.216 69 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.216 69 G C 1.691 176.726 174.900 0.225 0.000 1.171 69 G CA 0.786 46.010 45.100 0.207 0.000 0.775 69 G HN 0.476 nan 8.290 nan 0.000 0.543 70 A N 0.095 123.047 122.820 0.220 0.000 1.969 70 A HA 0.117 4.435 4.320 -0.002 0.000 0.218 70 A C 2.136 179.927 177.584 0.344 0.000 1.169 70 A CA 1.452 53.635 52.037 0.243 0.000 0.635 70 A CB -0.468 18.690 19.000 0.264 0.000 0.810 70 A HN 0.413 nan 8.150 nan 0.000 0.445 71 F N 1.135 121.204 119.950 0.198 0.000 2.113 71 F HA -0.130 4.396 4.527 -0.002 0.000 0.297 71 F C 2.540 178.378 175.800 0.064 0.000 1.103 71 F CA 1.816 59.916 58.000 0.168 0.000 1.248 71 F CB -0.346 38.705 39.000 0.085 0.000 0.999 71 F HN 0.194 nan 8.300 nan 0.000 0.475 72 S N 0.423 116.342 115.700 0.365 0.000 2.365 72 S HA -0.258 4.210 4.470 -0.002 0.000 0.225 72 S C 1.530 176.151 174.600 0.036 0.000 1.039 72 S CA 1.814 60.145 58.200 0.217 0.000 1.033 72 S CB -0.628 62.883 63.200 0.518 0.000 0.887 72 S HN 0.457 nan 8.310 nan 0.000 0.447 73 D N 0.873 121.325 120.400 0.087 0.000 2.149 73 D HA -0.040 4.599 4.640 -0.002 0.000 0.198 73 D C 2.071 178.351 176.300 -0.032 0.000 0.990 73 D CA 1.198 55.220 54.000 0.037 0.000 0.839 73 D CB -0.725 40.093 40.800 0.030 0.000 0.948 73 D HN 0.459 nan 8.370 nan 0.000 0.460 74 G N 0.201 108.918 108.800 -0.138 0.000 2.432 74 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.219 74 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.219 74 G C 1.476 176.239 174.900 -0.228 0.000 1.135 74 G CA 0.108 45.072 45.100 -0.226 0.000 0.767 74 G HN 0.279 nan 8.290 nan 0.000 0.550 75 L N 0.510 121.530 121.223 -0.340 0.000 2.465 75 L HA 0.072 4.411 4.340 -0.002 0.000 0.224 75 L C 2.906 179.627 176.870 -0.247 0.000 1.145 75 L CA 0.582 55.197 54.840 -0.375 0.000 0.834 75 L CB -0.132 41.595 42.059 -0.553 0.000 0.944 75 L HN 0.335 nan 8.230 nan 0.000 0.451 76 A N -1.585 121.111 122.820 -0.208 0.000 2.238 76 A HA -0.015 4.304 4.320 -0.002 0.000 0.210 76 A C 0.563 177.820 177.584 -0.544 0.000 1.179 76 A CA 0.339 52.187 52.037 -0.315 0.000 0.827 76 A CB -0.385 18.433 19.000 -0.304 0.000 0.856 76 A HN 0.482 nan 8.150 nan 0.000 0.488 77 H N -1.019 117.950 119.070 -0.168 0.000 2.674 77 H HA 0.359 4.914 4.556 -0.002 0.000 0.235 77 H C 0.796 176.031 175.328 -0.156 0.000 1.330 77 H CA -0.343 55.610 56.048 -0.158 0.000 1.052 77 H CB 0.147 29.797 29.762 -0.186 0.000 1.954 77 H HN 0.222 nan 8.280 nan 0.000 0.566 78 L N -0.243 120.922 121.223 -0.097 0.000 2.261 78 L HA -0.150 4.189 4.340 -0.002 0.000 0.216 78 L C 1.083 177.906 176.870 -0.077 0.000 1.114 78 L CA 1.151 55.926 54.840 -0.107 0.000 0.777 78 L CB 0.088 42.060 42.059 -0.144 0.000 0.910 78 L HN 0.391 nan 8.230 nan 0.000 0.440 79 D N -0.715 119.649 120.400 -0.060 0.000 2.355 79 D HA -0.046 4.592 4.640 -0.002 0.000 0.218 79 D C 0.601 176.879 176.300 -0.036 0.000 1.004 79 D CA 0.644 54.615 54.000 -0.048 0.000 0.880 79 D CB 0.039 40.813 40.800 -0.043 0.000 0.911 79 D HN 0.125 nan 8.370 nan 0.000 0.528 80 N N 0.151 118.834 118.700 -0.029 0.000 2.664 80 N HA 0.128 4.867 4.740 -0.002 0.000 0.287 80 N C 0.665 176.134 175.510 -0.069 0.000 1.869 80 N CA -0.041 52.981 53.050 -0.047 0.000 0.832 80 N CB 0.036 38.498 38.487 -0.042 0.000 1.293 80 N HN -0.097 nan 8.380 nan 0.000 0.498 81 L N 0.248 121.443 121.223 -0.046 0.000 2.027 81 L HA -0.077 4.262 4.340 -0.002 0.000 0.206 81 L C 2.055 178.944 176.870 0.031 0.000 1.074 81 L CA 1.092 55.940 54.840 0.012 0.000 0.745 81 L CB -0.120 41.972 42.059 0.055 0.000 0.898 81 L HN 0.337 nan 8.230 nan 0.000 0.433 82 K N -0.005 120.354 120.400 -0.068 0.000 2.020 82 K HA -0.174 4.144 4.320 -0.002 0.000 0.212 82 K C 2.096 178.657 176.600 -0.065 0.000 1.050 82 K CA 1.557 57.733 56.287 -0.186 0.000 0.929 82 K CB -0.594 31.631 32.500 -0.458 0.000 0.714 82 K HN 0.408 nan 8.250 nan 0.000 0.443 83 G N 0.375 109.124 108.800 -0.084 0.000 2.418 83 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.217 83 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.217 83 G C 1.477 176.310 174.900 -0.111 0.000 1.158 83 G CA 1.402 46.464 45.100 -0.063 0.000 0.771 83 G HN 0.243 nan 8.290 nan 0.000 0.545 84 T N 0.755 115.175 114.554 -0.224 0.000 2.759 84 T HA -0.080 4.269 4.350 -0.002 0.000 0.269 84 T C 1.560 175.996 174.700 -0.440 0.000 1.042 84 T CA 0.939 62.776 62.100 -0.438 0.000 1.140 84 T CB -0.245 68.235 68.868 -0.648 0.000 0.864 84 T HN 0.220 nan 8.240 nan 0.000 0.455 85 F N 0.474 120.390 119.950 -0.056 0.000 2.664 85 F HA 0.556 5.082 4.527 -0.002 0.000 0.303 85 F C 1.933 177.755 175.800 0.036 0.000 1.092 85 F CA -1.039 56.944 58.000 -0.030 0.000 1.305 85 F CB -0.595 38.368 39.000 -0.062 0.000 1.054 85 F HN 0.075 nan 8.300 nan 0.000 0.565 86 A N 0.340 123.279 122.820 0.198 0.000 1.865 86 A HA -0.247 4.072 4.320 -0.002 0.000 0.217 86 A C 2.394 180.042 177.584 0.106 0.000 1.191 86 A CA 2.694 54.847 52.037 0.194 0.000 0.623 86 A CB -1.291 17.817 19.000 0.179 0.000 0.826 86 A HN 0.389 nan 8.150 nan 0.000 0.444 87 T N -2.256 112.345 114.554 0.078 0.000 2.867 87 T HA -0.071 4.278 4.350 -0.002 0.000 0.268 87 T C 1.666 176.426 174.700 0.100 0.000 1.057 87 T CA 1.357 63.494 62.100 0.061 0.000 1.136 87 T CB -0.332 68.559 68.868 0.038 0.000 0.874 87 T HN 0.076 nan 8.240 nan 0.000 0.466 88 L N 1.577 122.894 121.223 0.156 0.000 2.056 88 L HA 0.083 4.422 4.340 -0.002 0.000 0.207 88 L C 2.968 179.989 176.870 0.251 0.000 1.078 88 L CA 1.259 56.243 54.840 0.241 0.000 0.749 88 L CB -1.557 40.666 42.059 0.273 0.000 0.901 88 L HN 0.397 nan 8.230 nan 0.000 0.433 89 S N -0.616 115.175 115.700 0.152 0.000 2.353 89 S HA -0.234 4.234 4.470 -0.002 0.000 0.222 89 S C 1.882 176.522 174.600 0.065 0.000 1.035 89 S CA 1.694 59.976 58.200 0.136 0.000 1.025 89 S CB -0.074 63.192 63.200 0.110 0.000 0.902 89 S HN 0.533 nan 8.310 nan 0.000 0.440 90 E N 0.201 120.411 120.200 0.018 0.000 2.077 90 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 90 E C 2.143 178.712 176.600 -0.052 0.000 0.989 90 E CA 1.355 57.732 56.400 -0.039 0.000 0.800 90 E CB -0.313 29.377 29.700 -0.017 0.000 0.746 90 E HN 0.440 nan 8.360 nan 0.000 0.452 91 L N 0.539 121.770 121.223 0.013 0.000 2.017 91 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 91 L C 2.052 178.868 176.870 -0.089 0.000 1.073 91 L CA 1.943 56.763 54.840 -0.034 0.000 0.745 91 L CB -0.281 41.778 42.059 -0.001 0.000 0.894 91 L HN 0.089 nan 8.230 nan 0.000 0.432 92 H N -2.177 116.872 119.070 -0.035 0.000 2.389 92 H HA -0.170 4.385 4.556 -0.002 0.000 0.299 92 H C 2.347 177.595 175.328 -0.133 0.000 1.081 92 H CA 1.736 57.803 56.048 0.032 0.000 1.345 92 H CB -0.535 29.418 29.762 0.318 0.000 1.393 92 H HN 0.554 nan 8.280 nan 0.000 0.520 93 C N 0.403 119.469 119.300 -0.389 0.000 2.508 93 C HA -0.093 4.366 4.460 -0.002 0.000 0.280 93 C C 2.164 176.928 174.990 -0.376 0.000 1.262 93 C CA 1.171 59.721 59.018 -0.780 0.000 1.706 93 C CB -0.457 26.496 27.740 -1.311 0.000 2.078 93 C HN 0.556 nan 8.230 nan 0.000 0.480 94 D N 0.082 120.315 120.400 -0.279 0.000 2.213 94 D HA -0.007 4.632 4.640 -0.002 0.000 0.205 94 D C 2.104 178.214 176.300 -0.316 0.000 0.961 94 D CA 1.056 54.950 54.000 -0.177 0.000 0.853 94 D CB -0.239 40.537 40.800 -0.040 0.000 0.967 94 D HN 0.386 nan 8.370 nan 0.000 0.496 95 K N -0.119 120.064 120.400 -0.362 0.000 2.190 95 K HA 0.275 4.594 4.320 -0.002 0.000 0.202 95 K C 2.026 178.290 176.600 -0.559 0.000 1.045 95 K CA 0.257 56.324 56.287 -0.366 0.000 0.976 95 K CB -0.021 32.363 32.500 -0.194 0.000 0.849 95 K HN 0.046 nan 8.250 nan 0.000 0.468 96 L N 0.035 120.978 121.223 -0.467 0.000 2.416 96 L HA 0.106 4.445 4.340 -0.002 0.000 0.216 96 L C -0.359 176.411 176.870 -0.167 0.000 1.098 96 L CA 0.073 54.732 54.840 -0.302 0.000 0.840 96 L CB -0.379 41.514 42.059 -0.277 0.000 0.981 96 L HN 0.395 nan 8.230 nan 0.000 0.462 97 H N -0.800 118.282 119.070 0.020 0.000 2.756 97 H HA -0.100 4.455 4.556 -0.002 0.000 0.315 97 H C -0.317 175.112 175.328 0.169 0.000 1.210 97 H CA 0.123 56.224 56.048 0.087 0.000 1.150 97 H CB -2.156 27.657 29.762 0.084 0.000 1.463 97 H HN 0.064 nan 8.280 nan 0.000 0.427 98 V N 1.579 121.580 119.914 0.145 0.000 2.385 98 V HA 0.026 4.145 4.120 -0.002 0.000 0.269 98 V C 1.029 177.121 176.094 -0.003 0.000 1.043 98 V CA -0.551 61.692 62.300 -0.095 0.000 0.906 98 V CB 1.625 33.275 31.823 -0.289 0.000 0.995 98 V HN 0.295 nan 8.190 nan 0.000 0.467 99 D N 8.113 128.522 120.400 0.015 0.000 2.502 99 D HA 0.036 4.674 4.640 -0.002 0.000 0.249 99 D C -1.423 174.619 176.300 -0.430 0.000 1.188 99 D CA -1.492 52.451 54.000 -0.096 0.000 0.890 99 D CB 1.701 42.520 40.800 0.031 0.000 1.140 99 D HN 0.244 nan 8.370 nan 0.000 0.505 100 P HA -0.146 nan 4.420 nan 0.000 0.223 100 P C 0.984 178.000 177.300 -0.474 0.000 1.144 100 P CA 0.763 63.416 63.100 -0.746 0.000 0.783 100 P CB 0.276 31.664 31.700 -0.520 0.000 0.771 101 E N 0.510 120.538 120.200 -0.286 0.000 2.209 101 E HA -0.216 4.133 4.350 -0.002 0.000 0.196 101 E C 1.484 177.981 176.600 -0.172 0.000 0.993 101 E CA 1.559 57.866 56.400 -0.155 0.000 0.819 101 E CB -1.077 28.580 29.700 -0.071 0.000 0.745 101 E HN 0.283 nan 8.360 nan 0.000 0.477 102 N N -1.027 117.501 118.700 -0.288 0.000 2.223 102 N HA -0.129 4.610 4.740 -0.002 0.000 0.185 102 N C 1.111 176.535 175.510 -0.144 0.000 1.016 102 N CA 1.289 54.204 53.050 -0.225 0.000 0.863 102 N CB -0.201 38.126 38.487 -0.267 0.000 0.983 102 N HN 0.162 nan 8.380 nan 0.000 0.429 103 F N 1.100 121.006 119.950 -0.074 0.000 2.186 103 F HA 0.011 4.537 4.527 -0.001 0.000 0.299 103 F C 2.140 177.904 175.800 -0.059 0.000 1.090 103 F CA 0.740 58.689 58.000 -0.084 0.000 1.307 103 F CB -0.561 38.360 39.000 -0.132 0.000 1.019 103 F HN -0.020 nan 8.300 nan 0.000 0.489 104 R N 0.212 120.761 120.500 0.082 0.000 2.075 104 R HA -0.068 4.270 4.340 -0.002 0.000 0.232 104 R C 2.256 178.553 176.300 -0.005 0.000 1.126 104 R CA 1.121 57.244 56.100 0.037 0.000 0.963 104 R CB -0.798 29.506 30.300 0.007 0.000 0.858 104 R HN 0.311 nan 8.270 nan 0.000 0.435 105 L N 0.622 121.801 121.223 -0.073 0.000 2.017 105 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 105 L C 2.481 179.317 176.870 -0.056 0.000 1.073 105 L CA 0.870 55.604 54.840 -0.177 0.000 0.745 105 L CB -0.454 41.391 42.059 -0.357 0.000 0.894 105 L HN 0.173 nan 8.230 nan 0.000 0.432 106 L N 0.201 121.427 121.223 0.005 0.000 2.083 106 L HA -0.082 4.257 4.340 -0.002 0.000 0.209 106 L C 2.339 179.227 176.870 0.030 0.000 1.083 106 L CA 1.993 56.855 54.840 0.037 0.000 0.752 106 L CB -0.935 41.166 42.059 0.070 0.000 0.899 106 L HN 0.142 nan 8.230 nan 0.000 0.433 107 G N -0.774 108.057 108.800 0.052 0.000 2.418 107 G HA2 -0.312 3.646 3.960 -0.002 0.000 0.217 107 G HA3 -0.312 3.646 3.960 -0.002 0.000 0.217 107 G C 1.445 176.392 174.900 0.079 0.000 1.158 107 G CA 0.853 45.997 45.100 0.074 0.000 0.771 107 G HN 0.437 nan 8.290 nan 0.000 0.545 108 N N 0.314 119.057 118.700 0.071 0.000 2.142 108 N HA -0.087 4.652 4.740 -0.002 0.000 0.186 108 N C 2.344 177.907 175.510 0.088 0.000 1.023 108 N CA 1.038 54.142 53.050 0.089 0.000 0.852 108 N CB -0.595 37.941 38.487 0.081 0.000 0.998 108 N HN 0.174 nan 8.380 nan 0.000 0.424 109 V N 1.382 121.346 119.914 0.083 0.000 2.407 109 V HA -0.171 3.948 4.120 -0.002 0.000 0.248 109 V C 2.330 178.427 176.094 0.005 0.000 1.055 109 V CA 0.987 63.326 62.300 0.064 0.000 1.049 109 V CB -0.491 31.380 31.823 0.080 0.000 0.662 109 V HN 0.205 nan 8.190 nan 0.000 0.455 110 L N -0.108 121.108 121.223 -0.012 0.000 2.083 110 L HA -0.106 4.233 4.340 -0.002 0.000 0.209 110 L C 2.342 179.174 176.870 -0.063 0.000 1.083 110 L CA 1.799 56.601 54.840 -0.064 0.000 0.752 110 L CB -0.513 41.480 42.059 -0.109 0.000 0.899 110 L HN 0.125 nan 8.230 nan 0.000 0.433 111 V N -1.066 118.858 119.914 0.018 0.000 2.295 111 V HA -0.363 3.755 4.120 -0.002 0.000 0.246 111 V C 2.624 178.682 176.094 -0.060 0.000 1.049 111 V CA 1.953 64.282 62.300 0.048 0.000 1.024 111 V CB -0.830 31.123 31.823 0.217 0.000 0.648 111 V HN 0.650 nan 8.190 nan 0.000 0.447 112 C N -0.783 118.515 119.300 -0.003 0.000 2.425 112 C HA -0.104 4.355 4.460 -0.002 0.000 0.277 112 C C 2.740 177.694 174.990 -0.060 0.000 1.280 112 C CA 0.700 59.709 59.018 -0.014 0.000 1.744 112 C CB -0.942 26.801 27.740 0.006 0.000 1.989 112 C HN 0.441 nan 8.230 nan 0.000 0.491 113 V N 0.827 120.689 119.914 -0.087 0.000 2.358 113 V HA -0.184 3.935 4.120 -0.002 0.000 0.246 113 V C 2.364 178.364 176.094 -0.156 0.000 1.047 113 V CA 1.701 63.957 62.300 -0.073 0.000 1.035 113 V CB -0.537 31.206 31.823 -0.134 0.000 0.658 113 V HN 0.557 nan 8.190 nan 0.000 0.452 114 L N 0.020 121.046 121.223 -0.329 0.000 2.083 114 L HA -0.161 4.177 4.340 -0.002 0.000 0.209 114 L C 2.700 179.246 176.870 -0.540 0.000 1.083 114 L CA 1.550 56.117 54.840 -0.456 0.000 0.752 114 L CB -0.751 40.874 42.059 -0.722 0.000 0.899 114 L HN 0.371 nan 8.230 nan 0.000 0.433 115 A N -1.170 121.263 122.820 -0.645 0.000 1.930 115 A HA -0.265 4.054 4.320 -0.002 0.000 0.217 115 A C 2.252 179.835 177.584 -0.002 0.000 1.175 115 A CA 1.527 53.385 52.037 -0.300 0.000 0.627 115 A CB -0.894 18.091 19.000 -0.025 0.000 0.815 115 A HN 0.508 nan 8.150 nan 0.000 0.443 116 H N -1.599 117.423 119.070 -0.081 0.000 2.353 116 H HA -0.141 4.414 4.556 -0.002 0.000 0.300 116 H C 1.969 177.256 175.328 -0.068 0.000 1.090 116 H CA 1.761 57.789 56.048 -0.034 0.000 1.327 116 H CB -0.109 29.654 29.762 0.003 0.000 1.383 116 H HN 0.702 nan 8.280 nan 0.000 0.508 117 H N -1.318 117.548 119.070 -0.340 0.000 2.403 117 H HA -0.077 4.478 4.556 -0.002 0.000 0.298 117 H C 1.468 176.445 175.328 -0.585 0.000 1.059 117 H CA 0.984 56.689 56.048 -0.573 0.000 1.363 117 H CB 0.179 29.495 29.762 -0.743 0.000 1.410 117 H HN 0.332 nan 8.280 nan 0.000 0.528 118 F N 0.242 120.175 119.950 -0.029 0.000 2.746 118 F HA 0.174 4.699 4.527 -0.002 0.000 0.297 118 F C 1.879 177.693 175.800 0.025 0.000 1.113 118 F CA 0.584 58.583 58.000 -0.003 0.000 1.367 118 F CB 0.069 39.085 39.000 0.027 0.000 1.111 118 F HN 0.228 nan 8.300 nan 0.000 0.590 119 G N 1.829 110.721 108.800 0.154 0.000 2.611 119 G HA2 -0.435 3.523 3.960 -0.002 0.000 0.301 119 G HA3 -0.435 3.523 3.960 -0.002 0.000 0.301 119 G C 1.496 176.506 174.900 0.183 0.000 1.233 119 G CA 0.666 45.842 45.100 0.125 0.000 0.993 119 G HN 0.272 nan 8.290 nan 0.000 0.553 120 K N 1.281 121.760 120.400 0.132 0.000 2.160 120 K HA -0.136 4.183 4.320 -0.002 0.000 0.206 120 K C 2.035 178.719 176.600 0.139 0.000 1.047 120 K CA 2.315 58.673 56.287 0.119 0.000 0.930 120 K CB -0.531 32.017 32.500 0.079 0.000 0.720 120 K HN 0.746 nan 8.250 nan 0.000 0.450 121 E N -0.045 120.255 120.200 0.167 0.000 2.267 121 E HA -0.124 4.225 4.350 -0.002 0.000 0.197 121 E C -0.360 176.349 176.600 0.181 0.000 0.998 121 E CA 0.222 56.710 56.400 0.146 0.000 0.830 121 E CB -0.062 29.730 29.700 0.152 0.000 0.751 121 E HN 0.264 nan 8.360 nan 0.000 0.491 122 F N 2.277 122.271 119.950 0.074 0.000 2.541 122 F HA 0.096 4.622 4.527 -0.002 0.000 0.351 122 F C 0.191 176.028 175.800 0.061 0.000 1.209 122 F CA -0.463 57.573 58.000 0.060 0.000 1.277 122 F CB -0.254 38.807 39.000 0.102 0.000 1.632 122 F HN -0.212 nan 8.300 nan 0.000 0.619 123 T N 2.288 116.802 114.554 -0.065 0.000 2.813 123 T HA 0.221 4.569 4.350 -0.002 0.000 0.297 123 T C -1.609 172.995 174.700 -0.161 0.000 1.036 123 T CA -1.463 60.596 62.100 -0.068 0.000 1.044 123 T CB 1.118 69.962 68.868 -0.040 0.000 0.993 123 T HN 0.190 nan 8.240 nan 0.000 0.535 124 P HA -0.055 nan 4.420 nan 0.000 0.216 124 P C -1.453 175.783 177.300 -0.106 0.000 1.157 124 P CA 1.403 64.454 63.100 -0.081 0.000 0.880 124 P CB -1.215 30.469 31.700 -0.028 0.000 0.791 125 P HA -0.094 nan 4.420 nan 0.000 0.217 125 P C 1.615 178.854 177.300 -0.102 0.000 1.150 125 P CA 0.996 64.052 63.100 -0.072 0.000 0.832 125 P CB -0.430 31.241 31.700 -0.047 0.000 0.787 126 V N -0.041 119.778 119.914 -0.159 0.000 2.358 126 V HA -0.260 3.858 4.120 -0.002 0.000 0.246 126 V C 2.733 178.670 176.094 -0.262 0.000 1.047 126 V CA 1.836 64.037 62.300 -0.166 0.000 1.035 126 V CB -1.189 30.526 31.823 -0.182 0.000 0.658 126 V HN 0.187 nan 8.190 nan 0.000 0.452 127 Q N 0.187 119.641 119.800 -0.577 0.000 2.030 127 Q HA -0.266 4.073 4.340 -0.002 0.000 0.204 127 Q C 2.287 178.253 176.000 -0.056 0.000 0.986 127 Q CA 2.338 57.863 55.803 -0.463 0.000 0.843 127 Q CB -0.347 28.181 28.738 -0.351 0.000 0.904 127 Q HN 0.604 nan 8.270 nan 0.000 0.420 128 A N 0.771 123.556 122.820 -0.059 0.000 1.948 128 A HA -0.208 4.111 4.320 -0.002 0.000 0.220 128 A C 2.266 179.857 177.584 0.012 0.000 1.177 128 A CA 2.034 54.069 52.037 -0.003 0.000 0.636 128 A CB -1.006 17.986 19.000 -0.014 0.000 0.815 128 A HN 0.610 nan 8.150 nan 0.000 0.449 129 A N -1.773 121.040 122.820 -0.011 0.000 1.873 129 A HA -0.043 4.276 4.320 -0.002 0.000 0.215 129 A C 2.080 179.629 177.584 -0.060 0.000 1.186 129 A CA 1.462 53.466 52.037 -0.056 0.000 0.616 129 A CB -0.784 18.152 19.000 -0.106 0.000 0.823 129 A HN 0.559 nan 8.150 nan 0.000 0.442 130 Y N 0.447 120.775 120.300 0.045 0.000 2.274 130 Y HA -0.206 4.343 4.550 -0.002 0.000 0.290 130 Y C 2.819 178.797 175.900 0.130 0.000 1.145 130 Y CA 1.745 59.928 58.100 0.138 0.000 1.203 130 Y CB 0.002 38.637 38.460 0.291 0.000 0.984 130 Y HN 0.343 nan 8.280 nan 0.000 0.533 131 Q N 0.303 120.235 119.800 0.219 0.000 2.119 131 Q HA -0.170 4.169 4.340 -0.002 0.000 0.201 131 Q C 2.009 178.068 176.000 0.098 0.000 0.972 131 Q CA 1.323 57.221 55.803 0.159 0.000 0.847 131 Q CB -0.251 28.558 28.738 0.119 0.000 0.903 131 Q HN 0.509 nan 8.270 nan 0.000 0.433 132 K N 0.068 120.500 120.400 0.053 0.000 2.057 132 K HA -0.072 4.246 4.320 -0.002 0.000 0.206 132 K C 2.230 178.830 176.600 -0.000 0.000 1.050 132 K CA 1.107 57.405 56.287 0.019 0.000 0.935 132 K CB -0.068 32.428 32.500 -0.007 0.000 0.715 132 K HN -0.035 nan 8.250 nan 0.000 0.439 133 V N 1.514 121.413 119.914 -0.024 0.000 2.295 133 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 133 V C 2.412 178.528 176.094 0.037 0.000 1.049 133 V CA 1.964 64.229 62.300 -0.057 0.000 1.024 133 V CB -0.536 31.191 31.823 -0.160 0.000 0.648 133 V HN 0.258 nan 8.190 nan 0.000 0.447 134 V N -0.617 119.393 119.914 0.159 0.000 2.407 134 V HA -0.137 3.982 4.120 -0.002 0.000 0.248 134 V C 2.467 178.622 176.094 0.102 0.000 1.055 134 V CA 1.905 64.328 62.300 0.205 0.000 1.049 134 V CB -1.389 30.578 31.823 0.240 0.000 0.662 134 V HN 0.384 nan 8.190 nan 0.000 0.455 135 A N 1.424 124.288 122.820 0.073 0.000 1.902 135 A HA 0.056 4.375 4.320 -0.002 0.000 0.217 135 A C 2.418 180.010 177.584 0.012 0.000 1.181 135 A CA 2.002 54.065 52.037 0.043 0.000 0.623 135 A CB -1.543 17.482 19.000 0.040 0.000 0.818 135 A HN 0.717 nan 8.150 nan 0.000 0.443 136 G N -0.597 108.201 108.800 -0.004 0.000 2.418 136 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.217 136 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.217 136 G C 1.505 176.372 174.900 -0.054 0.000 1.158 136 G CA 1.258 46.342 45.100 -0.028 0.000 0.771 136 G HN 0.319 nan 8.290 nan 0.000 0.545 137 V N 1.455 121.320 119.914 -0.083 0.000 2.358 137 V HA -0.098 4.021 4.120 -0.002 0.000 0.246 137 V C 3.306 179.251 176.094 -0.248 0.000 1.047 137 V CA 1.932 64.111 62.300 -0.202 0.000 1.035 137 V CB -0.733 30.956 31.823 -0.224 0.000 0.658 137 V HN 0.476 nan 8.190 nan 0.000 0.452 138 A N 0.404 123.163 122.820 -0.103 0.000 1.902 138 A HA -0.223 4.096 4.320 -0.002 0.000 0.217 138 A C 2.057 179.623 177.584 -0.029 0.000 1.181 138 A CA 2.039 54.048 52.037 -0.046 0.000 0.623 138 A CB -0.650 18.393 19.000 0.072 0.000 0.818 138 A HN 0.579 nan 8.150 nan 0.000 0.443 139 N N 0.470 119.160 118.700 -0.016 0.000 2.166 139 N HA -0.079 4.659 4.740 -0.002 0.000 0.186 139 N C 1.826 177.357 175.510 0.036 0.000 1.019 139 N CA 1.559 54.619 53.050 0.016 0.000 0.856 139 N CB -0.572 37.923 38.487 0.014 0.000 0.993 139 N HN 0.469 nan 8.380 nan 0.000 0.426 140 A N 0.724 123.536 122.820 -0.013 0.000 1.930 140 A HA 0.004 4.323 4.320 -0.002 0.000 0.217 140 A C 2.257 179.887 177.584 0.078 0.000 1.175 140 A CA 0.788 52.856 52.037 0.052 0.000 0.627 140 A CB -0.629 18.417 19.000 0.077 0.000 0.815 140 A HN 0.225 nan 8.150 nan 0.000 0.443 141 L N -1.095 120.006 121.223 -0.203 0.000 2.376 141 L HA -0.065 4.273 4.340 -0.002 0.000 0.219 141 L C 2.572 179.459 176.870 0.029 0.000 1.133 141 L CA 0.726 55.361 54.840 -0.341 0.000 0.816 141 L CB -0.128 41.255 42.059 -1.128 0.000 0.933 141 L HN 0.436 nan 8.230 nan 0.000 0.449 142 A N -1.155 121.733 122.820 0.113 0.000 2.267 142 A HA -0.080 4.239 4.320 -0.002 0.000 0.213 142 A C 1.867 179.606 177.584 0.259 0.000 1.192 142 A CA 0.412 52.532 52.037 0.138 0.000 0.851 142 A CB -0.632 18.360 19.000 -0.013 0.000 0.881 142 A HN 0.616 nan 8.150 nan 0.000 0.494 143 H N -0.879 118.289 119.070 0.164 0.000 2.462 143 H HA 0.126 4.681 4.556 -0.002 0.000 0.292 143 H C 1.100 176.543 175.328 0.191 0.000 1.049 143 H CA 1.586 57.719 56.048 0.142 0.000 1.334 143 H CB 0.155 29.969 29.762 0.086 0.000 1.404 143 H HN 0.082 nan 8.280 nan 0.000 0.544 144 K N 0.720 120.944 120.400 -0.292 0.000 2.458 144 K HA 0.038 4.356 4.320 -0.002 0.000 0.194 144 K C -0.695 175.974 176.600 0.114 0.000 1.024 144 K CA -0.160 56.009 56.287 -0.198 0.000 1.108 144 K CB -0.257 32.097 32.500 -0.242 0.000 0.846 144 K HN 0.342 nan 8.250 nan 0.000 0.518 145 Y N 1.482 121.806 120.300 0.041 0.000 2.397 145 Y HA 0.048 4.597 4.550 -0.002 0.000 0.335 145 Y C 1.153 177.117 175.900 0.106 0.000 1.213 145 Y CA 0.010 58.143 58.100 0.056 0.000 1.391 145 Y CB 0.453 38.930 38.460 0.029 0.000 1.293 145 Y HN 0.287 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.139 119.070 0.116 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.092 56.048 0.073 0.000 1.023 146 H CB 0.000 29.777 29.762 0.025 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496