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 1ygd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPETQR 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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 H N 2.885 121.937 119.070 -0.031 0.000 3.330 2 H HA 0.307 4.862 4.556 -0.003 0.000 0.260 2 H C -1.457 173.849 175.328 -0.036 0.000 1.439 2 H CA 0.283 56.313 56.048 -0.030 0.000 1.540 2 H CB 0.372 30.121 29.762 -0.023 0.000 1.698 2 H HN 0.451 nan 8.280 nan 0.000 0.516 3 L N 5.066 126.185 121.223 -0.174 0.000 2.319 3 L HA 0.149 4.488 4.340 -0.003 0.000 0.281 3 L C 0.470 177.225 176.870 -0.192 0.000 1.005 3 L CA -0.479 54.278 54.840 -0.138 0.000 0.828 3 L CB 1.633 43.627 42.059 -0.108 0.000 1.227 3 L HN 0.541 nan 8.230 nan 0.000 0.415 4 T N 1.866 116.328 114.554 -0.154 0.000 2.868 4 T HA 0.357 4.705 4.350 -0.003 0.000 0.292 4 T C -1.841 172.801 174.700 -0.097 0.000 1.028 4 T CA -1.429 60.591 62.100 -0.134 0.000 1.059 4 T CB 1.062 69.882 68.868 -0.078 0.000 0.991 4 T HN 0.425 nan 8.240 nan 0.000 0.531 5 P HA -0.115 nan 4.420 nan 0.000 0.216 5 P C 1.616 178.882 177.300 -0.057 0.000 1.153 5 P CA 1.002 64.062 63.100 -0.067 0.000 0.858 5 P CB 0.091 31.758 31.700 -0.055 0.000 0.789 6 E N -0.362 119.809 120.200 -0.048 0.000 2.150 6 E HA -0.166 4.182 4.350 -0.003 0.000 0.193 6 E C 1.928 178.500 176.600 -0.046 0.000 0.985 6 E CA 1.027 57.404 56.400 -0.039 0.000 0.814 6 E CB -0.223 29.460 29.700 -0.029 0.000 0.752 6 E HN 0.454 nan 8.360 nan 0.000 0.466 7 E N 0.669 120.836 120.200 -0.056 0.000 2.028 7 E HA -0.172 4.176 4.350 -0.003 0.000 0.190 7 E C 2.116 178.660 176.600 -0.094 0.000 0.984 7 E CA 1.066 57.424 56.400 -0.070 0.000 0.800 7 E CB -0.093 29.567 29.700 -0.066 0.000 0.758 7 E HN 0.043 nan 8.360 nan 0.000 0.448 8 K N 0.967 121.309 120.400 -0.097 0.000 2.113 8 K HA -0.203 4.115 4.320 -0.003 0.000 0.208 8 K C 2.277 178.828 176.600 -0.082 0.000 1.047 8 K CA 1.726 57.949 56.287 -0.106 0.000 0.928 8 K CB -0.202 32.238 32.500 -0.099 0.000 0.716 8 K HN -0.040 nan 8.250 nan 0.000 0.446 9 S N -0.268 115.396 115.700 -0.060 0.000 2.348 9 S HA -0.147 4.321 4.470 -0.003 0.000 0.221 9 S C 1.997 176.583 174.600 -0.024 0.000 1.033 9 S CA 1.329 59.507 58.200 -0.037 0.000 1.010 9 S CB -0.565 62.617 63.200 -0.031 0.000 0.891 9 S HN 0.530 nan 8.310 nan 0.000 0.442 10 A N 1.094 123.895 122.820 -0.031 0.000 1.873 10 A HA -0.071 4.247 4.320 -0.003 0.000 0.218 10 A C 2.361 179.949 177.584 0.006 0.000 1.193 10 A CA 2.100 54.131 52.037 -0.010 0.000 0.629 10 A CB -1.391 17.596 19.000 -0.022 0.000 0.826 10 A HN 0.455 nan 8.150 nan 0.000 0.447 11 V N -0.592 119.265 119.914 -0.095 0.000 2.220 11 V HA -0.309 3.809 4.120 -0.003 0.000 0.250 11 V C 2.763 178.868 176.094 0.018 0.000 1.056 11 V CA 2.737 64.906 62.300 -0.219 0.000 1.016 11 V CB -1.352 30.249 31.823 -0.370 0.000 0.639 11 V HN 0.633 nan 8.190 nan 0.000 0.446 12 T N -0.345 114.211 114.554 0.003 0.000 2.708 12 T HA -0.160 4.188 4.350 -0.003 0.000 0.266 12 T C 2.009 176.794 174.700 0.142 0.000 1.037 12 T CA 1.636 63.785 62.100 0.082 0.000 1.146 12 T CB -0.474 68.403 68.868 0.015 0.000 0.865 12 T HN 0.596 nan 8.240 nan 0.000 0.435 13 A N 1.283 124.152 122.820 0.082 0.000 1.869 13 A HA -0.136 4.182 4.320 -0.003 0.000 0.218 13 A C 2.243 179.880 177.584 0.088 0.000 1.203 13 A CA 1.895 53.972 52.037 0.066 0.000 0.638 13 A CB -1.091 17.927 19.000 0.030 0.000 0.831 13 A HN 0.445 nan 8.150 nan 0.000 0.450 14 L N -1.321 119.979 121.223 0.129 0.000 2.017 14 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 14 L C 2.337 179.317 176.870 0.183 0.000 1.073 14 L CA 1.961 56.855 54.840 0.090 0.000 0.745 14 L CB -0.552 41.648 42.059 0.234 0.000 0.894 14 L HN 0.687 nan 8.230 nan 0.000 0.432 15 W N 0.362 121.782 121.300 0.199 0.000 2.387 15 W HA -0.172 4.486 4.660 -0.003 0.000 0.272 15 W C 1.872 178.483 176.519 0.152 0.000 1.224 15 W CA 1.202 58.685 57.345 0.231 0.000 1.210 15 W CB -0.315 29.287 29.460 0.237 0.000 1.125 15 W HN 0.412 nan 8.180 nan 0.000 0.572 16 G N 0.538 109.453 108.800 0.191 0.000 2.470 16 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.220 16 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.220 16 G C 1.362 176.275 174.900 0.021 0.000 1.121 16 G CA 0.540 45.698 45.100 0.098 0.000 0.766 16 G HN 0.265 nan 8.290 nan 0.000 0.553 17 K N -0.022 120.383 120.400 0.008 0.000 2.410 17 K HA 0.297 4.615 4.320 -0.003 0.000 0.200 17 K C -0.371 176.301 176.600 0.119 0.000 1.023 17 K CA -0.273 56.051 56.287 0.061 0.000 1.149 17 K CB 1.329 33.866 32.500 0.062 0.000 0.859 17 K HN 0.095 nan 8.250 nan 0.000 0.514 18 V N 2.380 122.247 119.914 -0.079 0.000 2.439 18 V HA 0.082 4.201 4.120 -0.003 0.000 0.282 18 V C -0.015 175.929 176.094 -0.250 0.000 1.039 18 V CA -0.991 61.169 62.300 -0.235 0.000 0.913 18 V CB 1.333 32.719 31.823 -0.728 0.000 0.983 18 V HN 0.248 nan 8.190 nan 0.000 0.460 19 N N 4.253 122.846 118.700 -0.178 0.000 2.555 19 N HA 0.054 4.792 4.740 -0.003 0.000 0.244 19 N C 1.048 176.473 175.510 -0.142 0.000 1.114 19 N CA 0.092 53.071 53.050 -0.118 0.000 0.963 19 N CB 1.441 39.889 38.487 -0.065 0.000 1.276 19 N HN 0.593 nan 8.380 nan 0.000 0.510 20 V N 1.834 121.681 119.914 -0.111 0.000 2.282 20 V HA -0.257 3.862 4.120 -0.003 0.000 0.249 20 V C 1.470 177.552 176.094 -0.020 0.000 1.057 20 V CA 1.973 64.247 62.300 -0.043 0.000 1.032 20 V CB -0.667 31.207 31.823 0.086 0.000 0.645 20 V HN 0.396 nan 8.190 nan 0.000 0.447 21 D N 0.301 120.696 120.400 -0.008 0.000 2.106 21 D HA -0.228 4.410 4.640 -0.003 0.000 0.191 21 D C 2.165 178.453 176.300 -0.019 0.000 0.997 21 D CA 2.223 56.222 54.000 -0.001 0.000 0.834 21 D CB -0.184 40.617 40.800 0.002 0.000 0.956 21 D HN 0.839 nan 8.370 nan 0.000 0.448 22 E N -0.206 119.972 120.200 -0.036 0.000 2.016 22 E HA -0.129 4.220 4.350 -0.003 0.000 0.190 22 E C 2.049 178.599 176.600 -0.085 0.000 0.985 22 E CA 0.941 57.320 56.400 -0.036 0.000 0.802 22 E CB -0.054 29.640 29.700 -0.010 0.000 0.762 22 E HN 0.035 nan 8.360 nan 0.000 0.448 23 V N 1.025 120.830 119.914 -0.181 0.000 2.324 23 V HA -0.255 3.864 4.120 -0.003 0.000 0.250 23 V C 2.361 178.357 176.094 -0.163 0.000 1.060 23 V CA 1.998 64.117 62.300 -0.301 0.000 1.042 23 V CB -1.136 30.446 31.823 -0.401 0.000 0.650 23 V HN 0.570 nan 8.190 nan 0.000 0.450 24 G N 0.004 108.754 108.800 -0.083 0.000 2.459 24 G HA2 -0.176 3.783 3.960 -0.003 0.000 0.217 24 G HA3 -0.176 3.783 3.960 -0.003 0.000 0.217 24 G C 1.666 176.552 174.900 -0.022 0.000 1.183 24 G CA 0.985 46.065 45.100 -0.032 0.000 0.776 24 G HN 0.585 nan 8.290 nan 0.000 0.552 25 G N 0.462 109.254 108.800 -0.014 0.000 2.529 25 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.219 25 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.219 25 G C 1.644 176.541 174.900 -0.005 0.000 1.177 25 G CA 1.235 46.337 45.100 0.003 0.000 0.773 25 G HN 0.438 nan 8.290 nan 0.000 0.573 26 E N 0.520 120.707 120.200 -0.022 0.000 2.077 26 E HA -0.118 4.231 4.350 -0.003 0.000 0.193 26 E C 3.000 179.584 176.600 -0.026 0.000 0.989 26 E CA 1.019 57.410 56.400 -0.014 0.000 0.800 26 E CB -0.270 29.425 29.700 -0.009 0.000 0.746 26 E HN 0.382 nan 8.360 nan 0.000 0.452 27 A N 1.137 123.928 122.820 -0.049 0.000 1.877 27 A HA -0.168 4.150 4.320 -0.003 0.000 0.216 27 A C 2.198 179.777 177.584 -0.008 0.000 1.186 27 A CA 1.239 53.250 52.037 -0.043 0.000 0.620 27 A CB -0.576 18.380 19.000 -0.075 0.000 0.822 27 A HN 0.249 nan 8.150 nan 0.000 0.443 28 L N -0.161 121.064 121.223 0.004 0.000 2.109 28 L HA 0.097 4.435 4.340 -0.003 0.000 0.207 28 L C 2.347 179.214 176.870 -0.006 0.000 1.086 28 L CA 2.100 56.952 54.840 0.020 0.000 0.760 28 L CB -0.849 41.242 42.059 0.054 0.000 0.910 28 L HN 0.285 nan 8.230 nan 0.000 0.437 29 G N -0.671 108.128 108.800 -0.002 0.000 2.418 29 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.217 29 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.217 29 G C 1.743 176.639 174.900 -0.007 0.000 1.158 29 G CA 0.670 45.765 45.100 -0.009 0.000 0.771 29 G HN 0.355 nan 8.290 nan 0.000 0.545 30 R N -0.579 119.919 120.500 -0.002 0.000 2.096 30 R HA 0.010 4.348 4.340 -0.003 0.000 0.235 30 R C 2.492 178.814 176.300 0.037 0.000 1.127 30 R CA 1.051 57.150 56.100 -0.002 0.000 0.968 30 R CB -0.465 29.829 30.300 -0.011 0.000 0.861 30 R HN 0.391 nan 8.270 nan 0.000 0.440 31 L N 0.957 122.223 121.223 0.072 0.000 2.131 31 L HA -0.109 4.230 4.340 -0.003 0.000 0.210 31 L C 1.799 178.752 176.870 0.138 0.000 1.092 31 L CA 1.537 56.473 54.840 0.160 0.000 0.759 31 L CB -0.077 42.064 42.059 0.136 0.000 0.903 31 L HN 0.132 nan 8.230 nan 0.000 0.435 32 L N -1.985 119.264 121.223 0.044 0.000 2.418 32 L HA -0.043 4.295 4.340 -0.003 0.000 0.218 32 L C 1.926 178.803 176.870 0.013 0.000 1.125 32 L CA 0.095 54.944 54.840 0.014 0.000 0.835 32 L CB -0.053 41.965 42.059 -0.069 0.000 0.953 32 L HN 0.127 nan 8.230 nan 0.000 0.454 33 V N -1.756 118.155 119.914 -0.004 0.000 2.922 33 V HA -0.041 4.077 4.120 -0.003 0.000 0.242 33 V C 2.058 178.099 176.094 -0.090 0.000 1.094 33 V CA 0.541 62.819 62.300 -0.037 0.000 1.106 33 V CB 1.100 32.898 31.823 -0.043 0.000 0.799 33 V HN 0.087 nan 8.190 nan 0.000 0.474 34 V N -1.027 118.806 119.914 -0.135 0.000 2.719 34 V HA -0.043 4.075 4.120 -0.003 0.000 0.252 34 V C 0.545 176.241 176.094 -0.664 0.000 1.065 34 V CA 1.270 63.338 62.300 -0.386 0.000 1.086 34 V CB -0.491 31.065 31.823 -0.446 0.000 0.700 34 V HN 0.630 nan 8.190 nan 0.000 0.467 35 Y N -1.185 119.122 120.300 0.011 0.000 2.584 35 Y HA 0.383 4.931 4.550 -0.003 0.000 0.358 35 Y C -1.907 174.008 175.900 0.025 0.000 1.028 35 Y CA -2.444 55.668 58.100 0.021 0.000 1.148 35 Y CB 0.665 39.146 38.460 0.036 0.000 1.126 35 Y HN 0.130 nan 8.280 nan 0.000 0.658 36 P HA -0.265 nan 4.420 nan 0.000 0.217 36 P C 1.499 178.838 177.300 0.065 0.000 1.151 36 P CA 1.915 65.047 63.100 0.052 0.000 0.849 36 P CB 0.375 32.084 31.700 0.015 0.000 0.787 37 E N -0.285 119.959 120.200 0.074 0.000 2.171 37 E HA -0.215 4.134 4.350 -0.003 0.000 0.197 37 E C 1.433 178.047 176.600 0.023 0.000 0.997 37 E CA 2.139 58.559 56.400 0.033 0.000 0.810 37 E CB -1.956 27.767 29.700 0.038 0.000 0.738 37 E HN 0.360 nan 8.360 nan 0.000 0.467 38 T N -1.555 113.077 114.554 0.129 0.000 3.098 38 T HA -0.084 4.265 4.350 -0.003 0.000 0.266 38 T C 1.748 176.624 174.700 0.292 0.000 1.145 38 T CA 0.922 63.167 62.100 0.242 0.000 1.092 38 T CB -0.131 68.945 68.868 0.347 0.000 0.908 38 T HN 0.193 nan 8.240 nan 0.000 0.526 39 Q N 1.182 121.082 119.800 0.165 0.000 2.291 39 Q HA -0.086 4.252 4.340 -0.003 0.000 0.205 39 Q C 2.496 178.544 176.000 0.080 0.000 0.970 39 Q CA 1.132 57.058 55.803 0.205 0.000 0.876 39 Q CB -0.328 28.461 28.738 0.084 0.000 0.935 39 Q HN 0.772 nan 8.270 nan 0.000 0.455 40 R N -0.043 120.356 120.500 -0.168 0.000 2.204 40 R HA -0.201 4.137 4.340 -0.003 0.000 0.253 40 R C 0.875 176.902 176.300 -0.455 0.000 1.172 40 R CA 1.764 57.637 56.100 -0.378 0.000 0.994 40 R CB -0.607 29.345 30.300 -0.581 0.000 0.874 40 R HN 0.212 nan 8.270 nan 0.000 0.462 41 F N -0.520 119.339 119.950 -0.152 0.000 2.776 41 F HA 0.272 4.799 4.527 -0.000 0.000 0.300 41 F C 0.499 175.822 175.800 -0.795 0.000 1.116 41 F CA -0.193 57.511 58.000 -0.495 0.000 1.375 41 F CB 0.317 38.872 39.000 -0.741 0.000 1.109 41 F HN -0.109 nan 8.300 nan 0.000 0.585 42 F N -0.320 119.549 119.950 -0.135 0.000 2.835 42 F HA 0.191 4.716 4.527 -0.004 0.000 0.342 42 F C 1.523 177.198 175.800 -0.208 0.000 1.202 42 F CA -0.684 57.082 58.000 -0.390 0.000 1.240 42 F CB -0.595 37.941 39.000 -0.775 0.000 1.005 42 F HN 0.002 nan 8.300 nan 0.000 0.507 43 E N 0.019 120.235 120.200 0.027 0.000 2.393 43 E HA -0.208 4.140 4.350 -0.003 0.000 0.201 43 E C 1.257 177.921 176.600 0.106 0.000 1.025 43 E CA 1.456 57.889 56.400 0.055 0.000 0.856 43 E CB -0.349 29.361 29.700 0.017 0.000 0.771 43 E HN 0.389 nan 8.360 nan 0.000 0.526 44 S N -0.726 115.062 115.700 0.147 0.000 2.583 44 S HA 0.173 4.641 4.470 -0.003 0.000 0.239 44 S C 0.504 175.354 174.600 0.416 0.000 0.966 44 S CA -0.688 57.642 58.200 0.217 0.000 0.973 44 S CB -0.127 63.176 63.200 0.173 0.000 0.794 44 S HN 0.122 nan 8.310 nan 0.000 0.463 45 F N 2.484 122.486 119.950 0.085 0.000 2.727 45 F HA 0.461 4.986 4.527 -0.002 0.000 0.302 45 F C 1.776 177.601 175.800 0.041 0.000 1.097 45 F CA -0.490 57.551 58.000 0.067 0.000 1.330 45 F CB -0.080 38.965 39.000 0.075 0.000 1.084 45 F HN 0.501 nan 8.300 nan 0.000 0.578 46 G N 0.250 109.175 108.800 0.208 0.000 2.488 46 G HA2 -0.275 3.684 3.960 -0.003 0.000 0.237 46 G HA3 -0.275 3.684 3.960 -0.003 0.000 0.237 46 G C -0.546 174.415 174.900 0.102 0.000 1.209 46 G CA -0.306 44.863 45.100 0.115 0.000 0.929 46 G HN 0.133 nan 8.290 nan 0.000 0.578 47 D N 1.198 121.640 120.400 0.069 0.000 2.412 47 D HA 0.397 5.036 4.640 -0.003 0.000 0.257 47 D C 1.235 177.570 176.300 0.059 0.000 1.217 47 D CA 0.407 54.439 54.000 0.052 0.000 0.897 47 D CB 0.159 40.978 40.800 0.033 0.000 1.132 47 D HN 0.466 nan 8.370 nan 0.000 0.493 48 L N 2.600 123.854 121.223 0.052 0.000 3.298 48 L HA 0.048 4.387 4.340 -0.003 0.000 0.296 48 L C 1.992 178.877 176.870 0.024 0.000 1.237 48 L CA -0.136 54.730 54.840 0.043 0.000 1.038 48 L CB 0.230 42.320 42.059 0.052 0.000 1.423 48 L HN 0.310 nan 8.230 nan 0.000 0.605 49 S N -0.976 114.736 115.700 0.020 0.000 2.368 49 S HA -0.085 4.383 4.470 -0.003 0.000 0.225 49 S C 1.159 175.761 174.600 0.003 0.000 1.030 49 S CA 1.234 59.440 58.200 0.011 0.000 0.999 49 S CB -0.452 62.754 63.200 0.010 0.000 0.844 49 S HN 0.487 nan 8.310 nan 0.000 0.459 50 T N -1.745 112.811 114.554 0.003 0.000 2.930 50 T HA 0.593 4.941 4.350 -0.003 0.000 0.290 50 T C -2.555 172.142 174.700 -0.005 0.000 1.052 50 T CA -1.983 60.114 62.100 -0.004 0.000 1.017 50 T CB 1.547 70.412 68.868 -0.004 0.000 1.137 50 T HN -0.159 nan 8.240 nan 0.000 0.511 51 P HA -0.105 nan 4.420 nan 0.000 0.214 51 P C 1.125 178.419 177.300 -0.009 0.000 1.169 51 P CA 1.290 64.381 63.100 -0.015 0.000 0.908 51 P CB -0.014 31.672 31.700 -0.022 0.000 0.791 52 D N -0.663 119.733 120.400 -0.007 0.000 2.149 52 D HA -0.164 4.474 4.640 -0.003 0.000 0.198 52 D C 1.925 178.226 176.300 0.001 0.000 0.990 52 D CA 1.635 55.633 54.000 -0.004 0.000 0.839 52 D CB -0.622 40.175 40.800 -0.005 0.000 0.948 52 D HN 0.122 nan 8.370 nan 0.000 0.460 53 A N 0.820 123.642 122.820 0.004 0.000 1.933 53 A HA -0.124 4.194 4.320 -0.003 0.000 0.218 53 A C 2.549 180.144 177.584 0.017 0.000 1.175 53 A CA 1.137 53.181 52.037 0.011 0.000 0.628 53 A CB -0.567 18.442 19.000 0.014 0.000 0.814 53 A HN 0.140 nan 8.150 nan 0.000 0.444 54 V N -0.148 119.774 119.914 0.014 0.000 2.249 54 V HA -0.221 3.897 4.120 -0.003 0.000 0.239 54 V C 2.589 178.691 176.094 0.013 0.000 1.038 54 V CA 1.829 64.139 62.300 0.017 0.000 1.005 54 V CB -0.675 31.150 31.823 0.004 0.000 0.646 54 V HN 0.488 nan 8.190 nan 0.000 0.455 55 M N 0.804 120.406 119.600 0.004 0.000 2.192 55 M HA -0.171 4.308 4.480 -0.003 0.000 0.259 55 M C 2.082 178.385 176.300 0.005 0.000 1.071 55 M CA 2.223 57.525 55.300 0.004 0.000 1.082 55 M CB -1.935 30.665 32.600 -0.001 0.000 1.373 55 M HN 0.486 nan 8.290 nan 0.000 0.408 56 G N -0.512 108.291 108.800 0.004 0.000 2.539 56 G HA2 -0.094 3.865 3.960 -0.003 0.000 0.215 56 G HA3 -0.094 3.865 3.960 -0.003 0.000 0.215 56 G C 0.785 175.684 174.900 -0.001 0.000 1.141 56 G CA -0.261 44.840 45.100 0.001 0.000 0.806 56 G HN 0.430 nan 8.290 nan 0.000 0.533 57 N N 1.530 120.233 118.700 0.004 0.000 2.315 57 N HA -0.002 4.737 4.740 -0.003 0.000 0.270 57 N C -1.575 173.918 175.510 -0.029 0.000 1.329 57 N CA -0.703 52.345 53.050 -0.004 0.000 0.860 57 N CB 1.672 40.174 38.487 0.024 0.000 1.095 57 N HN -0.003 nan 8.380 nan 0.000 0.487 58 P HA -0.014 nan 4.420 nan 0.000 0.229 58 P C 0.583 177.818 177.300 -0.108 0.000 1.160 58 P CA 1.111 64.176 63.100 -0.058 0.000 0.777 58 P CB 0.385 32.055 31.700 -0.050 0.000 0.814 59 K N -0.805 119.471 120.400 -0.208 0.000 2.166 59 K HA 0.040 4.359 4.320 -0.003 0.000 0.201 59 K C 1.849 178.221 176.600 -0.379 0.000 1.052 59 K CA 0.622 56.652 56.287 -0.428 0.000 0.969 59 K CB -0.548 31.473 32.500 -0.798 0.000 0.761 59 K HN -0.061 nan 8.250 nan 0.000 0.459 60 V N 2.315 122.133 119.914 -0.160 0.000 2.392 60 V HA -0.277 3.841 4.120 -0.003 0.000 0.249 60 V C 1.989 178.145 176.094 0.104 0.000 1.059 60 V CA 1.794 64.174 62.300 0.133 0.000 1.051 60 V CB -0.382 31.517 31.823 0.127 0.000 0.658 60 V HN 0.280 nan 8.190 nan 0.000 0.455 61 K N 0.031 120.448 120.400 0.029 0.000 2.062 61 K HA 0.013 4.332 4.320 -0.003 0.000 0.205 61 K C 2.351 178.976 176.600 0.041 0.000 1.051 61 K CA 1.233 57.538 56.287 0.030 0.000 0.941 61 K CB -0.389 32.115 32.500 0.006 0.000 0.719 61 K HN 0.444 nan 8.250 nan 0.000 0.440 62 A N 0.941 123.775 122.820 0.023 0.000 1.902 62 A HA -0.232 4.086 4.320 -0.003 0.000 0.217 62 A C 1.935 179.584 177.584 0.108 0.000 1.181 62 A CA 1.826 53.886 52.037 0.039 0.000 0.623 62 A CB -0.707 18.294 19.000 0.001 0.000 0.818 62 A HN 0.341 nan 8.150 nan 0.000 0.443 63 H N -0.542 118.567 119.070 0.064 0.000 2.395 63 H HA 0.065 4.620 4.556 -0.002 0.000 0.299 63 H C 2.182 177.606 175.328 0.159 0.000 1.070 63 H CA 1.439 57.592 56.048 0.175 0.000 1.356 63 H CB -0.530 29.458 29.762 0.376 0.000 1.401 63 H HN 0.343 nan 8.280 nan 0.000 0.524 64 G N 0.730 109.602 108.800 0.120 0.000 2.476 64 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.218 64 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.218 64 G C 1.721 176.624 174.900 0.005 0.000 1.164 64 G CA 0.950 46.077 45.100 0.044 0.000 0.768 64 G HN 0.446 nan 8.290 nan 0.000 0.560 65 K N 0.512 120.925 120.400 0.021 0.000 2.020 65 K HA -0.172 4.146 4.320 -0.003 0.000 0.212 65 K C 2.445 179.063 176.600 0.030 0.000 1.050 65 K CA 1.754 58.060 56.287 0.031 0.000 0.929 65 K CB -0.299 32.222 32.500 0.034 0.000 0.714 65 K HN 0.258 nan 8.250 nan 0.000 0.443 66 K N 0.237 120.633 120.400 -0.007 0.000 2.015 66 K HA -0.207 4.111 4.320 -0.003 0.000 0.220 66 K C 2.054 178.650 176.600 -0.007 0.000 1.055 66 K CA 2.265 58.540 56.287 -0.020 0.000 0.951 66 K CB -0.296 32.142 32.500 -0.103 0.000 0.725 66 K HN 0.046 nan 8.250 nan 0.000 0.449 67 V N 1.675 121.537 119.914 -0.086 0.000 2.231 67 V HA -0.306 3.812 4.120 -0.003 0.000 0.248 67 V C 2.371 178.543 176.094 0.130 0.000 1.054 67 V CA 1.978 64.286 62.300 0.013 0.000 1.015 67 V CB -0.434 31.382 31.823 -0.012 0.000 0.638 67 V HN 0.398 nan 8.190 nan 0.000 0.444 68 L N 0.039 121.335 121.223 0.120 0.000 2.187 68 L HA -0.140 4.199 4.340 -0.003 0.000 0.213 68 L C 2.462 179.520 176.870 0.314 0.000 1.100 68 L CA 1.500 56.479 54.840 0.232 0.000 0.765 68 L CB -0.952 41.215 42.059 0.180 0.000 0.904 68 L HN 0.531 nan 8.230 nan 0.000 0.437 69 G N -0.535 108.388 108.800 0.206 0.000 2.545 69 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.217 69 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.217 69 G C 1.643 176.664 174.900 0.202 0.000 1.218 69 G CA 0.825 46.038 45.100 0.189 0.000 0.787 69 G HN 0.508 nan 8.290 nan 0.000 0.571 70 A N -0.209 122.727 122.820 0.194 0.000 2.019 70 A HA 0.097 4.416 4.320 -0.003 0.000 0.219 70 A C 2.165 179.920 177.584 0.284 0.000 1.164 70 A CA 1.438 53.591 52.037 0.193 0.000 0.644 70 A CB -0.499 18.644 19.000 0.238 0.000 0.805 70 A HN 0.406 nan 8.150 nan 0.000 0.449 71 F N 1.297 121.357 119.950 0.184 0.000 2.234 71 F HA -0.152 4.373 4.527 -0.002 0.000 0.299 71 F C 2.426 178.233 175.800 0.011 0.000 1.087 71 F CA 1.736 59.819 58.000 0.140 0.000 1.340 71 F CB 0.074 39.122 39.000 0.080 0.000 1.031 71 F HN 0.243 nan 8.300 nan 0.000 0.500 72 S N -0.277 115.525 115.700 0.170 0.000 2.387 72 S HA -0.157 4.312 4.470 -0.003 0.000 0.226 72 S C 1.378 175.954 174.600 -0.040 0.000 1.026 72 S CA 1.192 59.413 58.200 0.035 0.000 0.972 72 S CB -0.425 62.969 63.200 0.323 0.000 0.814 72 S HN 0.363 nan 8.310 nan 0.000 0.477 73 D N 1.710 122.113 120.400 0.004 0.000 2.221 73 D HA -0.010 4.629 4.640 -0.003 0.000 0.204 73 D C 2.026 178.288 176.300 -0.063 0.000 0.982 73 D CA 1.129 55.115 54.000 -0.023 0.000 0.857 73 D CB -0.659 40.084 40.800 -0.096 0.000 0.934 73 D HN 0.483 nan 8.370 nan 0.000 0.475 74 G N 0.213 108.921 108.800 -0.154 0.000 2.394 74 G HA2 -0.134 3.825 3.960 -0.003 0.000 0.215 74 G HA3 -0.134 3.825 3.960 -0.003 0.000 0.215 74 G C 1.563 176.357 174.900 -0.177 0.000 1.165 74 G CA 0.016 45.034 45.100 -0.137 0.000 0.784 74 G HN 0.262 nan 8.290 nan 0.000 0.535 75 L N 0.687 121.725 121.223 -0.308 0.000 2.275 75 L HA 0.038 4.377 4.340 -0.003 0.000 0.215 75 L C 2.884 179.629 176.870 -0.208 0.000 1.119 75 L CA 0.712 55.361 54.840 -0.319 0.000 0.790 75 L CB -0.172 41.600 42.059 -0.477 0.000 0.919 75 L HN 0.306 nan 8.230 nan 0.000 0.443 76 A N -1.608 121.115 122.820 -0.161 0.000 2.278 76 A HA 0.031 4.349 4.320 -0.003 0.000 0.212 76 A C 0.355 177.610 177.584 -0.549 0.000 1.213 76 A CA 0.255 52.137 52.037 -0.258 0.000 0.840 76 A CB -0.532 18.351 19.000 -0.194 0.000 0.866 76 A HN 0.529 nan 8.150 nan 0.000 0.489 77 H N -1.694 117.291 119.070 -0.142 0.000 3.233 77 H HA 0.250 4.804 4.556 -0.003 0.000 0.232 77 H C 0.827 176.082 175.328 -0.122 0.000 1.322 77 H CA -0.420 55.550 56.048 -0.129 0.000 1.043 77 H CB -0.153 29.518 29.762 -0.152 0.000 2.572 77 H HN 0.218 nan 8.280 nan 0.000 0.597 78 L N 0.027 121.210 121.223 -0.066 0.000 2.270 78 L HA -0.204 4.135 4.340 -0.003 0.000 0.217 78 L C 1.158 177.996 176.870 -0.052 0.000 1.107 78 L CA 1.309 56.102 54.840 -0.078 0.000 0.772 78 L CB 0.011 42.000 42.059 -0.117 0.000 0.902 78 L HN 0.426 nan 8.230 nan 0.000 0.439 79 D N -0.637 119.739 120.400 -0.040 0.000 2.355 79 D HA -0.040 4.599 4.640 -0.003 0.000 0.218 79 D C 0.517 176.804 176.300 -0.022 0.000 1.004 79 D CA 0.674 54.653 54.000 -0.035 0.000 0.880 79 D CB 0.057 40.834 40.800 -0.039 0.000 0.911 79 D HN 0.170 nan 8.370 nan 0.000 0.528 80 N N 0.055 118.751 118.700 -0.007 0.000 2.666 80 N HA 0.122 4.861 4.740 -0.003 0.000 0.253 80 N C 0.683 176.173 175.510 -0.034 0.000 1.621 80 N CA -0.037 52.998 53.050 -0.025 0.000 0.785 80 N CB 0.065 38.538 38.487 -0.024 0.000 1.332 80 N HN -0.123 nan 8.380 nan 0.000 0.514 81 L N 0.371 121.591 121.223 -0.005 0.000 2.056 81 L HA -0.032 4.306 4.340 -0.003 0.000 0.207 81 L C 2.044 178.977 176.870 0.105 0.000 1.078 81 L CA 0.986 55.876 54.840 0.084 0.000 0.749 81 L CB -0.071 42.050 42.059 0.104 0.000 0.901 81 L HN 0.284 nan 8.230 nan 0.000 0.433 82 K N -0.006 120.374 120.400 -0.032 0.000 2.097 82 K HA -0.120 4.198 4.320 -0.003 0.000 0.206 82 K C 2.093 178.654 176.600 -0.066 0.000 1.049 82 K CA 1.397 57.585 56.287 -0.164 0.000 0.933 82 K CB -0.428 31.788 32.500 -0.473 0.000 0.717 82 K HN 0.428 nan 8.250 nan 0.000 0.442 83 G N 0.747 109.507 108.800 -0.067 0.000 2.395 83 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.214 83 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.214 83 G C 1.519 176.363 174.900 -0.093 0.000 1.177 83 G CA 0.851 45.921 45.100 -0.049 0.000 0.794 83 G HN 0.163 nan 8.290 nan 0.000 0.532 84 T N 1.046 115.481 114.554 -0.198 0.000 2.699 84 T HA -0.124 4.225 4.350 -0.003 0.000 0.268 84 T C 1.670 176.112 174.700 -0.430 0.000 1.036 84 T CA 1.148 62.994 62.100 -0.423 0.000 1.147 84 T CB -0.299 68.188 68.868 -0.635 0.000 0.862 84 T HN 0.226 nan 8.240 nan 0.000 0.446 85 F N 0.525 120.441 119.950 -0.057 0.000 2.693 85 F HA 0.512 5.037 4.527 -0.002 0.000 0.303 85 F C 1.976 177.804 175.800 0.047 0.000 1.097 85 F CA -0.567 57.419 58.000 -0.024 0.000 1.330 85 F CB -0.571 38.396 39.000 -0.054 0.000 1.067 85 F HN 0.079 nan 8.300 nan 0.000 0.565 86 A N 0.625 123.564 122.820 0.198 0.000 1.859 86 A HA -0.302 4.017 4.320 -0.003 0.000 0.218 86 A C 2.442 180.104 177.584 0.131 0.000 1.209 86 A CA 2.945 55.107 52.037 0.209 0.000 0.639 86 A CB -1.412 17.694 19.000 0.177 0.000 0.835 86 A HN 0.405 nan 8.150 nan 0.000 0.450 87 T N -2.203 112.402 114.554 0.084 0.000 2.759 87 T HA -0.131 4.218 4.350 -0.003 0.000 0.269 87 T C 1.676 176.438 174.700 0.103 0.000 1.042 87 T CA 1.516 63.656 62.100 0.067 0.000 1.140 87 T CB -0.447 68.443 68.868 0.036 0.000 0.864 87 T HN 0.096 nan 8.240 nan 0.000 0.455 88 L N 1.371 122.684 121.223 0.150 0.000 2.131 88 L HA 0.077 4.415 4.340 -0.003 0.000 0.210 88 L C 2.890 179.911 176.870 0.252 0.000 1.092 88 L CA 1.260 56.233 54.840 0.222 0.000 0.759 88 L CB -1.270 40.955 42.059 0.276 0.000 0.903 88 L HN 0.402 nan 8.230 nan 0.000 0.435 89 S N -0.847 114.971 115.700 0.195 0.000 2.355 89 S HA -0.163 4.305 4.470 -0.003 0.000 0.222 89 S C 1.811 176.476 174.600 0.109 0.000 1.031 89 S CA 1.208 59.533 58.200 0.209 0.000 0.993 89 S CB -0.088 63.233 63.200 0.202 0.000 0.859 89 S HN 0.563 nan 8.310 nan 0.000 0.453 90 E N 0.529 120.759 120.200 0.049 0.000 2.118 90 E HA -0.179 4.170 4.350 -0.003 0.000 0.195 90 E C 2.041 178.612 176.600 -0.047 0.000 0.992 90 E CA 1.138 57.527 56.400 -0.018 0.000 0.804 90 E CB -0.313 29.395 29.700 0.013 0.000 0.741 90 E HN 0.371 nan 8.360 nan 0.000 0.458 91 L N 0.876 122.110 121.223 0.020 0.000 1.961 91 L HA -0.164 4.175 4.340 -0.003 0.000 0.210 91 L C 2.029 178.849 176.870 -0.084 0.000 1.072 91 L CA 2.060 56.884 54.840 -0.026 0.000 0.749 91 L CB -0.691 41.377 42.059 0.014 0.000 0.889 91 L HN 0.052 nan 8.230 nan 0.000 0.432 92 H N -2.164 116.893 119.070 -0.021 0.000 2.489 92 H HA -0.158 4.397 4.556 -0.003 0.000 0.295 92 H C 2.224 177.484 175.328 -0.113 0.000 1.082 92 H CA 1.507 57.573 56.048 0.031 0.000 1.295 92 H CB -0.369 29.576 29.762 0.306 0.000 1.380 92 H HN 0.528 nan 8.280 nan 0.000 0.548 93 C N -0.092 119.010 119.300 -0.331 0.000 2.793 93 C HA -0.050 4.409 4.460 -0.003 0.000 0.285 93 C C 2.304 177.089 174.990 -0.341 0.000 1.325 93 C CA 0.571 59.124 59.018 -0.775 0.000 1.694 93 C CB -0.360 26.533 27.740 -1.412 0.000 2.151 93 C HN 0.519 nan 8.230 nan 0.000 0.532 94 D N 0.794 121.036 120.400 -0.263 0.000 2.084 94 D HA -0.105 4.534 4.640 -0.003 0.000 0.194 94 D C 2.108 178.270 176.300 -0.231 0.000 0.990 94 D CA 1.511 55.437 54.000 -0.123 0.000 0.826 94 D CB -0.387 40.395 40.800 -0.031 0.000 0.971 94 D HN 0.366 nan 8.370 nan 0.000 0.453 95 K N -0.098 120.123 120.400 -0.298 0.000 2.067 95 K HA 0.179 4.498 4.320 -0.003 0.000 0.203 95 K C 2.174 178.396 176.600 -0.631 0.000 1.048 95 K CA 0.355 56.416 56.287 -0.378 0.000 0.954 95 K CB -0.212 32.158 32.500 -0.216 0.000 0.737 95 K HN 0.102 nan 8.250 nan 0.000 0.444 96 L N -0.459 120.450 121.223 -0.522 0.000 2.416 96 L HA 0.089 4.427 4.340 -0.003 0.000 0.216 96 L C -0.331 176.346 176.870 -0.322 0.000 1.098 96 L CA 0.025 54.605 54.840 -0.432 0.000 0.840 96 L CB -0.385 41.444 42.059 -0.384 0.000 0.981 96 L HN 0.353 nan 8.230 nan 0.000 0.462 97 H N -0.787 118.237 119.070 -0.076 0.000 2.756 97 H HA -0.095 4.459 4.556 -0.003 0.000 0.315 97 H C -0.483 174.863 175.328 0.031 0.000 1.210 97 H CA 0.095 56.133 56.048 -0.016 0.000 1.150 97 H CB -2.235 27.540 29.762 0.022 0.000 1.463 97 H HN 0.046 nan 8.280 nan 0.000 0.427 98 V N 1.299 121.242 119.914 0.049 0.000 2.383 98 V HA 0.051 4.169 4.120 -0.003 0.000 0.275 98 V C 1.055 177.124 176.094 -0.042 0.000 1.036 98 V CA -0.681 61.512 62.300 -0.178 0.000 0.889 98 V CB 1.770 33.382 31.823 -0.351 0.000 0.985 98 V HN 0.327 nan 8.190 nan 0.000 0.459 99 D N 7.723 128.107 120.400 -0.027 0.000 2.451 99 D HA 0.056 4.694 4.640 -0.003 0.000 0.254 99 D C -1.432 174.571 176.300 -0.496 0.000 1.204 99 D CA -1.590 52.331 54.000 -0.132 0.000 0.896 99 D CB 1.678 42.463 40.800 -0.026 0.000 1.136 99 D HN 0.231 nan 8.370 nan 0.000 0.499 100 P HA -0.182 nan 4.420 nan 0.000 0.218 100 P C 1.035 177.862 177.300 -0.788 0.000 1.146 100 P CA 0.903 63.262 63.100 -1.235 0.000 0.820 100 P CB 0.300 31.495 31.700 -0.841 0.000 0.778 101 E N 0.089 120.028 120.200 -0.435 0.000 2.147 101 E HA -0.226 4.123 4.350 -0.003 0.000 0.199 101 E C 1.495 177.951 176.600 -0.241 0.000 1.005 101 E CA 1.639 57.887 56.400 -0.253 0.000 0.810 101 E CB -1.150 28.455 29.700 -0.159 0.000 0.736 101 E HN 0.318 nan 8.360 nan 0.000 0.460 102 N N -0.994 117.525 118.700 -0.301 0.000 2.289 102 N HA -0.127 4.611 4.740 -0.003 0.000 0.184 102 N C 1.146 176.630 175.510 -0.043 0.000 1.016 102 N CA 0.917 53.873 53.050 -0.157 0.000 0.872 102 N CB -0.184 38.258 38.487 -0.076 0.000 0.973 102 N HN 0.139 nan 8.380 nan 0.000 0.433 103 F N 1.091 120.988 119.950 -0.089 0.000 2.216 103 F HA -0.056 4.470 4.527 -0.002 0.000 0.300 103 F C 2.006 177.759 175.800 -0.078 0.000 1.085 103 F CA 0.832 58.774 58.000 -0.098 0.000 1.326 103 F CB -0.554 38.362 39.000 -0.140 0.000 1.027 103 F HN 0.041 nan 8.300 nan 0.000 0.497 104 R N -0.140 120.405 120.500 0.074 0.000 2.119 104 R HA 0.000 4.339 4.340 -0.003 0.000 0.222 104 R C 2.229 178.512 176.300 -0.029 0.000 1.088 104 R CA 0.685 56.798 56.100 0.022 0.000 0.984 104 R CB -0.545 29.749 30.300 -0.011 0.000 0.884 104 R HN 0.281 nan 8.270 nan 0.000 0.447 105 L N 0.660 121.825 121.223 -0.095 0.000 1.989 105 L HA -0.217 4.122 4.340 -0.003 0.000 0.211 105 L C 2.436 179.257 176.870 -0.083 0.000 1.071 105 L CA 1.071 55.781 54.840 -0.215 0.000 0.749 105 L CB -0.539 41.307 42.059 -0.356 0.000 0.890 105 L HN 0.188 nan 8.230 nan 0.000 0.431 106 L N 0.345 121.567 121.223 -0.000 0.000 2.013 106 L HA -0.145 4.194 4.340 -0.003 0.000 0.212 106 L C 2.362 179.233 176.870 0.001 0.000 1.073 106 L CA 2.273 57.131 54.840 0.030 0.000 0.753 106 L CB -1.120 40.979 42.059 0.066 0.000 0.890 106 L HN 0.182 nan 8.230 nan 0.000 0.432 107 G N -0.803 108.005 108.800 0.013 0.000 2.514 107 G HA2 -0.357 3.602 3.960 -0.003 0.000 0.217 107 G HA3 -0.357 3.602 3.960 -0.003 0.000 0.217 107 G C 1.488 176.411 174.900 0.038 0.000 1.198 107 G CA 0.930 46.044 45.100 0.023 0.000 0.780 107 G HN 0.461 nan 8.290 nan 0.000 0.565 108 N N 0.237 118.961 118.700 0.041 0.000 2.149 108 N HA -0.099 4.640 4.740 -0.003 0.000 0.188 108 N C 2.347 177.895 175.510 0.062 0.000 1.019 108 N CA 1.084 54.171 53.050 0.062 0.000 0.857 108 N CB -0.476 38.043 38.487 0.053 0.000 0.997 108 N HN 0.190 nan 8.380 nan 0.000 0.426 109 V N 1.328 121.277 119.914 0.059 0.000 2.343 109 V HA -0.185 3.933 4.120 -0.003 0.000 0.247 109 V C 2.384 178.477 176.094 -0.002 0.000 1.051 109 V CA 0.983 63.319 62.300 0.061 0.000 1.036 109 V CB -0.529 31.350 31.823 0.094 0.000 0.654 109 V HN 0.205 nan 8.190 nan 0.000 0.451 110 L N 0.181 121.386 121.223 -0.029 0.000 2.013 110 L HA -0.174 4.164 4.340 -0.003 0.000 0.212 110 L C 2.385 179.211 176.870 -0.073 0.000 1.073 110 L CA 2.062 56.852 54.840 -0.082 0.000 0.753 110 L CB -0.637 41.332 42.059 -0.150 0.000 0.890 110 L HN 0.157 nan 8.230 nan 0.000 0.432 111 V N -1.253 118.660 119.914 -0.002 0.000 2.287 111 V HA -0.387 3.731 4.120 -0.003 0.000 0.248 111 V C 2.685 178.720 176.094 -0.098 0.000 1.053 111 V CA 1.941 64.255 62.300 0.022 0.000 1.027 111 V CB -1.094 30.838 31.823 0.181 0.000 0.646 111 V HN 0.658 nan 8.190 nan 0.000 0.447 112 C N -0.577 118.702 119.300 -0.035 0.000 2.401 112 C HA -0.160 4.299 4.460 -0.003 0.000 0.276 112 C C 2.799 177.724 174.990 -0.109 0.000 1.233 112 C CA 1.256 60.244 59.018 -0.051 0.000 1.753 112 C CB -0.923 26.810 27.740 -0.011 0.000 2.029 112 C HN 0.457 nan 8.230 nan 0.000 0.478 113 V N 0.605 120.449 119.914 -0.117 0.000 2.307 113 V HA -0.214 3.904 4.120 -0.003 0.000 0.245 113 V C 2.317 178.276 176.094 -0.226 0.000 1.045 113 V CA 1.953 64.183 62.300 -0.117 0.000 1.024 113 V CB -0.602 31.131 31.823 -0.150 0.000 0.651 113 V HN 0.551 nan 8.190 nan 0.000 0.449 114 L N 0.081 121.089 121.223 -0.358 0.000 2.043 114 L HA -0.248 4.090 4.340 -0.003 0.000 0.212 114 L C 2.719 179.229 176.870 -0.600 0.000 1.075 114 L CA 1.759 56.312 54.840 -0.478 0.000 0.752 114 L CB -0.873 40.846 42.059 -0.567 0.000 0.891 114 L HN 0.391 nan 8.230 nan 0.000 0.432 115 A N -1.044 121.323 122.820 -0.755 0.000 1.877 115 A HA -0.291 4.028 4.320 -0.003 0.000 0.216 115 A C 2.256 179.768 177.584 -0.120 0.000 1.186 115 A CA 1.835 53.566 52.037 -0.510 0.000 0.620 115 A CB -1.040 17.804 19.000 -0.260 0.000 0.822 115 A HN 0.544 nan 8.150 nan 0.000 0.443 116 H N -1.556 117.412 119.070 -0.169 0.000 2.319 116 H HA -0.200 4.354 4.556 -0.002 0.000 0.299 116 H C 2.035 177.293 175.328 -0.116 0.000 1.092 116 H CA 1.958 57.950 56.048 -0.093 0.000 1.302 116 H CB -0.196 29.537 29.762 -0.048 0.000 1.373 116 H HN 0.706 nan 8.280 nan 0.000 0.497 117 H N -1.519 117.300 119.070 -0.417 0.000 2.462 117 H HA -0.091 4.463 4.556 -0.003 0.000 0.292 117 H C 1.083 176.021 175.328 -0.652 0.000 1.049 117 H CA 1.046 56.699 56.048 -0.658 0.000 1.334 117 H CB 0.274 29.509 29.762 -0.877 0.000 1.404 117 H HN 0.356 nan 8.280 nan 0.000 0.544 118 F N -0.441 119.486 119.950 -0.037 0.000 2.706 118 F HA 0.227 4.752 4.527 -0.002 0.000 0.308 118 F C 1.826 177.646 175.800 0.033 0.000 1.095 118 F CA 0.459 58.460 58.000 0.002 0.000 1.244 118 F CB 0.158 39.191 39.000 0.054 0.000 1.063 118 F HN 0.148 nan 8.300 nan 0.000 0.582 119 G N 2.365 111.258 108.800 0.155 0.000 2.627 119 G HA2 -0.455 3.503 3.960 -0.003 0.000 0.312 119 G HA3 -0.455 3.503 3.960 -0.003 0.000 0.312 119 G C 1.589 176.608 174.900 0.199 0.000 1.299 119 G CA 0.902 46.086 45.100 0.139 0.000 0.989 119 G HN 0.284 nan 8.290 nan 0.000 0.547 120 K N 0.966 121.452 120.400 0.143 0.000 2.127 120 K HA -0.259 4.060 4.320 -0.003 0.000 0.212 120 K C 2.064 178.754 176.600 0.149 0.000 1.050 120 K CA 2.692 59.056 56.287 0.129 0.000 0.929 120 K CB -0.881 31.671 32.500 0.086 0.000 0.715 120 K HN 0.792 nan 8.250 nan 0.000 0.457 121 E N -0.097 120.203 120.200 0.166 0.000 2.219 121 E HA -0.152 4.196 4.350 -0.003 0.000 0.198 121 E C -0.003 176.709 176.600 0.186 0.000 0.998 121 E CA 0.367 56.850 56.400 0.138 0.000 0.818 121 E CB -0.141 29.624 29.700 0.109 0.000 0.741 121 E HN 0.340 nan 8.360 nan 0.000 0.477 122 F N 2.392 122.400 119.950 0.096 0.000 2.640 122 F HA 0.081 4.606 4.527 -0.002 0.000 0.354 122 F C 0.155 176.009 175.800 0.089 0.000 1.213 122 F CA -0.242 57.820 58.000 0.105 0.000 1.314 122 F CB -0.457 38.629 39.000 0.144 0.000 1.679 122 F HN -0.188 nan 8.300 nan 0.000 0.622 123 T N 1.540 116.076 114.554 -0.029 0.000 2.856 123 T HA 0.137 4.486 4.350 -0.003 0.000 0.306 123 T C -1.471 173.152 174.700 -0.129 0.000 1.062 123 T CA -1.364 60.712 62.100 -0.041 0.000 1.083 123 T CB 1.100 69.955 68.868 -0.022 0.000 0.984 123 T HN 0.156 nan 8.240 nan 0.000 0.542 124 P HA -0.111 nan 4.420 nan 0.000 0.217 124 P C -1.412 175.838 177.300 -0.084 0.000 1.162 124 P CA 1.647 64.715 63.100 -0.053 0.000 0.901 124 P CB -1.278 30.416 31.700 -0.010 0.000 0.793 125 P HA -0.125 nan 4.420 nan 0.000 0.216 125 P C 1.627 178.876 177.300 -0.086 0.000 1.150 125 P CA 1.157 64.224 63.100 -0.056 0.000 0.843 125 P CB -0.466 31.211 31.700 -0.039 0.000 0.787 126 V N -0.313 119.515 119.914 -0.144 0.000 2.515 126 V HA -0.232 3.886 4.120 -0.003 0.000 0.250 126 V C 2.641 178.590 176.094 -0.242 0.000 1.058 126 V CA 1.764 63.964 62.300 -0.167 0.000 1.064 126 V CB -1.129 30.574 31.823 -0.200 0.000 0.675 126 V HN 0.214 nan 8.190 nan 0.000 0.461 127 Q N 0.067 119.596 119.800 -0.451 0.000 2.123 127 Q HA -0.155 4.183 4.340 -0.003 0.000 0.199 127 Q C 2.232 178.237 176.000 0.008 0.000 0.966 127 Q CA 1.632 57.237 55.803 -0.330 0.000 0.845 127 Q CB -0.200 28.395 28.738 -0.238 0.000 0.907 127 Q HN 0.610 nan 8.270 nan 0.000 0.439 128 A N 0.952 123.762 122.820 -0.017 0.000 1.933 128 A HA -0.121 4.197 4.320 -0.003 0.000 0.218 128 A C 2.286 179.890 177.584 0.034 0.000 1.175 128 A CA 1.642 53.693 52.037 0.024 0.000 0.628 128 A CB -0.916 18.087 19.000 0.005 0.000 0.814 128 A HN 0.562 nan 8.150 nan 0.000 0.444 129 A N -1.261 121.561 122.820 0.004 0.000 1.858 129 A HA -0.118 4.201 4.320 -0.003 0.000 0.216 129 A C 2.087 179.653 177.584 -0.029 0.000 1.190 129 A CA 1.633 53.642 52.037 -0.046 0.000 0.617 129 A CB -0.930 18.001 19.000 -0.116 0.000 0.827 129 A HN 0.565 nan 8.150 nan 0.000 0.443 130 Y N 0.263 120.604 120.300 0.068 0.000 2.256 130 Y HA -0.231 4.318 4.550 -0.003 0.000 0.288 130 Y C 2.872 178.858 175.900 0.142 0.000 1.155 130 Y CA 1.737 59.930 58.100 0.156 0.000 1.203 130 Y CB -0.107 38.528 38.460 0.292 0.000 0.980 130 Y HN 0.323 nan 8.280 nan 0.000 0.530 131 Q N 0.483 120.430 119.800 0.245 0.000 2.050 131 Q HA -0.191 4.147 4.340 -0.003 0.000 0.202 131 Q C 2.132 178.200 176.000 0.114 0.000 0.980 131 Q CA 1.416 57.321 55.803 0.170 0.000 0.840 131 Q CB -0.360 28.453 28.738 0.124 0.000 0.898 131 Q HN 0.491 nan 8.270 nan 0.000 0.424 132 K N -0.009 120.435 120.400 0.074 0.000 2.009 132 K HA -0.114 4.204 4.320 -0.003 0.000 0.210 132 K C 2.242 178.858 176.600 0.027 0.000 1.049 132 K CA 1.463 57.773 56.287 0.038 0.000 0.929 132 K CB -0.210 32.299 32.500 0.015 0.000 0.714 132 K HN 0.000 nan 8.250 nan 0.000 0.440 133 V N 1.574 121.495 119.914 0.012 0.000 2.255 133 V HA -0.266 3.852 4.120 -0.003 0.000 0.247 133 V C 2.455 178.584 176.094 0.058 0.000 1.051 133 V CA 2.139 64.426 62.300 -0.021 0.000 1.018 133 V CB -0.776 30.987 31.823 -0.101 0.000 0.641 133 V HN 0.264 nan 8.190 nan 0.000 0.445 134 V N -0.487 119.544 119.914 0.194 0.000 2.343 134 V HA -0.175 3.944 4.120 -0.003 0.000 0.247 134 V C 2.522 178.685 176.094 0.116 0.000 1.051 134 V CA 1.956 64.405 62.300 0.248 0.000 1.036 134 V CB -1.583 30.394 31.823 0.256 0.000 0.654 134 V HN 0.409 nan 8.190 nan 0.000 0.451 135 A N 1.481 124.350 122.820 0.081 0.000 1.902 135 A HA 0.031 4.349 4.320 -0.003 0.000 0.217 135 A C 2.434 180.023 177.584 0.008 0.000 1.181 135 A CA 2.135 54.198 52.037 0.044 0.000 0.623 135 A CB -1.595 17.429 19.000 0.040 0.000 0.818 135 A HN 0.723 nan 8.150 nan 0.000 0.443 136 G N -0.404 108.392 108.800 -0.006 0.000 2.514 136 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.217 136 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.217 136 G C 1.558 176.408 174.900 -0.083 0.000 1.198 136 G CA 1.392 46.469 45.100 -0.037 0.000 0.780 136 G HN 0.328 nan 8.290 nan 0.000 0.565 137 V N 1.616 121.449 119.914 -0.135 0.000 2.287 137 V HA -0.177 3.942 4.120 -0.003 0.000 0.248 137 V C 3.362 179.271 176.094 -0.309 0.000 1.053 137 V CA 2.233 64.344 62.300 -0.316 0.000 1.027 137 V CB -0.930 30.666 31.823 -0.379 0.000 0.646 137 V HN 0.526 nan 8.190 nan 0.000 0.447 138 A N 0.256 122.994 122.820 -0.136 0.000 1.865 138 A HA -0.277 4.041 4.320 -0.003 0.000 0.217 138 A C 2.044 179.624 177.584 -0.006 0.000 1.191 138 A CA 2.272 54.279 52.037 -0.050 0.000 0.623 138 A CB -0.806 18.236 19.000 0.071 0.000 0.826 138 A HN 0.588 nan 8.150 nan 0.000 0.444 139 N N 0.306 119.002 118.700 -0.008 0.000 2.149 139 N HA -0.119 4.620 4.740 -0.003 0.000 0.188 139 N C 1.765 177.295 175.510 0.032 0.000 1.019 139 N CA 1.595 54.656 53.050 0.018 0.000 0.857 139 N CB -0.552 37.941 38.487 0.011 0.000 0.997 139 N HN 0.500 nan 8.380 nan 0.000 0.426 140 A N 0.428 123.230 122.820 -0.031 0.000 1.968 140 A HA 0.026 4.345 4.320 -0.003 0.000 0.217 140 A C 2.244 179.865 177.584 0.061 0.000 1.169 140 A CA 0.682 52.727 52.037 0.014 0.000 0.638 140 A CB -0.501 18.493 19.000 -0.011 0.000 0.812 140 A HN 0.233 nan 8.150 nan 0.000 0.446 141 L N -1.145 119.982 121.223 -0.160 0.000 2.395 141 L HA -0.043 4.295 4.340 -0.003 0.000 0.218 141 L C 2.595 179.563 176.870 0.163 0.000 1.130 141 L CA 0.701 55.404 54.840 -0.228 0.000 0.826 141 L CB -0.128 41.328 42.059 -1.006 0.000 0.941 141 L HN 0.439 nan 8.230 nan 0.000 0.451 142 A N -1.130 121.801 122.820 0.185 0.000 2.220 142 A HA -0.104 4.214 4.320 -0.003 0.000 0.211 142 A C 1.915 179.619 177.584 0.200 0.000 1.176 142 A CA 0.506 52.608 52.037 0.109 0.000 0.834 142 A CB -0.570 18.412 19.000 -0.031 0.000 0.868 142 A HN 0.591 nan 8.150 nan 0.000 0.488 143 H N -0.329 118.828 119.070 0.144 0.000 2.387 143 H HA 0.037 4.592 4.556 -0.003 0.000 0.299 143 H C 1.141 176.581 175.328 0.186 0.000 1.090 143 H CA 1.877 58.005 56.048 0.133 0.000 1.332 143 H CB 0.088 29.903 29.762 0.089 0.000 1.386 143 H HN 0.075 nan 8.280 nan 0.000 0.516 144 K N 0.691 120.874 120.400 -0.361 0.000 2.476 144 K HA 0.034 4.353 4.320 -0.003 0.000 0.196 144 K C -0.759 175.881 176.600 0.066 0.000 1.025 144 K CA -0.150 55.970 56.287 -0.278 0.000 1.138 144 K CB -0.520 31.838 32.500 -0.238 0.000 0.860 144 K HN 0.364 nan 8.250 nan 0.000 0.515 145 Y N 1.372 121.661 120.300 -0.018 0.000 2.425 145 Y HA 0.050 4.598 4.550 -0.003 0.000 0.331 145 Y C 1.107 177.024 175.900 0.028 0.000 1.157 145 Y CA -0.166 57.926 58.100 -0.013 0.000 1.372 145 Y CB 0.433 38.889 38.460 -0.007 0.000 1.253 145 Y HN 0.271 nan 8.280 nan 0.000 0.536 146 H N 0.000 119.120 119.070 0.083 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.078 56.048 0.051 0.000 1.023 146 H CB 0.000 29.767 29.762 0.008 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496