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 1y4g_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPGTQR 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 H N 2.247 121.293 119.070 -0.039 0.000 3.157 2 H HA 0.345 4.899 4.556 -0.003 0.000 0.260 2 H C -1.460 173.841 175.328 -0.045 0.000 1.232 2 H CA 0.157 56.182 56.048 -0.038 0.000 1.488 2 H CB 0.528 30.272 29.762 -0.030 0.000 1.548 2 H HN 0.403 nan 8.280 nan 0.000 0.487 3 L N 4.794 125.834 121.223 -0.304 0.000 2.307 3 L HA 0.141 4.480 4.340 -0.003 0.000 0.284 3 L C 0.688 177.346 176.870 -0.353 0.000 1.023 3 L CA -0.420 54.264 54.840 -0.260 0.000 0.810 3 L CB 1.803 43.752 42.059 -0.183 0.000 1.231 3 L HN 0.615 nan 8.230 nan 0.000 0.423 4 T N 1.008 115.406 114.554 -0.261 0.000 2.868 4 T HA 0.328 4.677 4.350 -0.003 0.000 0.292 4 T C -1.905 172.711 174.700 -0.140 0.000 1.028 4 T CA -1.460 60.521 62.100 -0.198 0.000 1.059 4 T CB 0.962 69.769 68.868 -0.101 0.000 0.991 4 T HN 0.419 nan 8.240 nan 0.000 0.531 5 P HA -0.078 nan 4.420 nan 0.000 0.215 5 P C 1.541 178.798 177.300 -0.072 0.000 1.153 5 P CA 0.880 63.929 63.100 -0.085 0.000 0.853 5 P CB 0.098 31.760 31.700 -0.064 0.000 0.788 6 E N -0.455 119.708 120.200 -0.061 0.000 2.274 6 E HA -0.126 4.223 4.350 -0.003 0.000 0.194 6 E C 1.845 178.411 176.600 -0.058 0.000 0.996 6 E CA 0.797 57.167 56.400 -0.049 0.000 0.840 6 E CB -0.215 29.464 29.700 -0.035 0.000 0.772 6 E HN 0.449 nan 8.360 nan 0.000 0.491 7 E N 0.537 120.692 120.200 -0.076 0.000 2.046 7 E HA -0.152 4.197 4.350 -0.003 0.000 0.190 7 E C 2.041 178.573 176.600 -0.114 0.000 0.982 7 E CA 0.873 57.218 56.400 -0.091 0.000 0.800 7 E CB -0.018 29.621 29.700 -0.101 0.000 0.756 7 E HN 0.019 nan 8.360 nan 0.000 0.449 8 K N 0.843 121.171 120.400 -0.119 0.000 2.103 8 K HA -0.156 4.162 4.320 -0.003 0.000 0.207 8 K C 2.281 178.825 176.600 -0.094 0.000 1.048 8 K CA 1.504 57.715 56.287 -0.127 0.000 0.930 8 K CB -0.112 32.315 32.500 -0.122 0.000 0.716 8 K HN -0.050 nan 8.250 nan 0.000 0.444 9 S N -0.393 115.267 115.700 -0.067 0.000 2.371 9 S HA -0.056 4.413 4.470 -0.003 0.000 0.224 9 S C 1.975 176.563 174.600 -0.020 0.000 1.029 9 S CA 1.027 59.204 58.200 -0.038 0.000 0.978 9 S CB -0.378 62.804 63.200 -0.030 0.000 0.833 9 S HN 0.475 nan 8.310 nan 0.000 0.466 10 A N 0.996 123.799 122.820 -0.028 0.000 1.883 10 A HA -0.052 4.267 4.320 -0.003 0.000 0.217 10 A C 2.349 179.956 177.584 0.039 0.000 1.186 10 A CA 2.002 54.039 52.037 0.000 0.000 0.624 10 A CB -1.194 17.797 19.000 -0.016 0.000 0.822 10 A HN 0.457 nan 8.150 nan 0.000 0.444 11 V N -0.573 119.307 119.914 -0.056 0.000 2.295 11 V HA -0.218 3.900 4.120 -0.003 0.000 0.246 11 V C 2.761 178.909 176.094 0.089 0.000 1.049 11 V CA 2.494 64.710 62.300 -0.140 0.000 1.024 11 V CB -1.134 30.417 31.823 -0.452 0.000 0.648 11 V HN 0.616 nan 8.190 nan 0.000 0.447 12 T N 0.083 114.656 114.554 0.032 0.000 2.777 12 T HA -0.117 4.231 4.350 -0.003 0.000 0.266 12 T C 2.043 176.834 174.700 0.152 0.000 1.040 12 T CA 1.467 63.624 62.100 0.096 0.000 1.141 12 T CB -0.401 68.480 68.868 0.021 0.000 0.868 12 T HN 0.567 nan 8.240 nan 0.000 0.444 13 A N 1.645 124.524 122.820 0.099 0.000 1.849 13 A HA -0.113 4.205 4.320 -0.003 0.000 0.217 13 A C 2.240 179.883 177.584 0.098 0.000 1.202 13 A CA 1.757 53.842 52.037 0.080 0.000 0.629 13 A CB -1.159 17.869 19.000 0.046 0.000 0.834 13 A HN 0.408 nan 8.150 nan 0.000 0.447 14 L N -1.198 120.088 121.223 0.104 0.000 2.043 14 L HA -0.183 4.155 4.340 -0.003 0.000 0.212 14 L C 2.328 179.248 176.870 0.084 0.000 1.075 14 L CA 2.081 56.917 54.840 -0.006 0.000 0.752 14 L CB -0.556 41.516 42.059 0.021 0.000 0.891 14 L HN 0.702 nan 8.230 nan 0.000 0.432 15 W N 0.130 121.495 121.300 0.108 0.000 2.421 15 W HA -0.103 4.556 4.660 -0.003 0.000 0.270 15 W C 1.884 178.472 176.519 0.114 0.000 1.233 15 W CA 1.099 58.537 57.345 0.155 0.000 1.226 15 W CB -0.293 29.294 29.460 0.212 0.000 1.121 15 W HN 0.392 nan 8.180 nan 0.000 0.579 16 G N 0.646 109.561 108.800 0.192 0.000 2.470 16 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.220 16 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.220 16 G C 1.450 176.368 174.900 0.030 0.000 1.121 16 G CA 0.516 45.678 45.100 0.103 0.000 0.766 16 G HN 0.252 nan 8.290 nan 0.000 0.553 17 K N -0.181 120.237 120.400 0.031 0.000 2.374 17 K HA 0.226 4.544 4.320 -0.003 0.000 0.196 17 K C -0.035 176.612 176.600 0.078 0.000 1.023 17 K CA -0.263 56.080 56.287 0.093 0.000 1.103 17 K CB 1.084 33.714 32.500 0.216 0.000 0.848 17 K HN 0.111 nan 8.250 nan 0.000 0.528 18 V N 2.908 122.750 119.914 -0.119 0.000 2.498 18 V HA 0.028 4.147 4.120 -0.003 0.000 0.279 18 V C 0.112 176.037 176.094 -0.281 0.000 1.048 18 V CA -0.836 61.290 62.300 -0.290 0.000 0.967 18 V CB 1.012 32.332 31.823 -0.840 0.000 0.988 18 V HN 0.229 nan 8.190 nan 0.000 0.473 19 N N 4.579 123.155 118.700 -0.206 0.000 2.482 19 N HA 0.044 4.782 4.740 -0.003 0.000 0.242 19 N C 0.912 176.321 175.510 -0.169 0.000 1.100 19 N CA 0.114 53.079 53.050 -0.142 0.000 0.946 19 N CB 1.460 39.894 38.487 -0.088 0.000 1.227 19 N HN 0.559 nan 8.380 nan 0.000 0.508 20 V N 1.893 121.722 119.914 -0.142 0.000 2.407 20 V HA -0.169 3.949 4.120 -0.003 0.000 0.248 20 V C 1.285 177.356 176.094 -0.039 0.000 1.055 20 V CA 1.778 64.025 62.300 -0.087 0.000 1.049 20 V CB -0.372 31.487 31.823 0.060 0.000 0.662 20 V HN 0.368 nan 8.190 nan 0.000 0.455 21 D N 0.711 121.096 120.400 -0.024 0.000 2.092 21 D HA -0.213 4.425 4.640 -0.003 0.000 0.193 21 D C 2.185 178.469 176.300 -0.027 0.000 0.994 21 D CA 2.207 56.201 54.000 -0.010 0.000 0.828 21 D CB -0.340 40.457 40.800 -0.005 0.000 0.963 21 D HN 0.869 nan 8.370 nan 0.000 0.450 22 E N 0.421 120.595 120.200 -0.043 0.000 2.051 22 E HA -0.142 4.206 4.350 -0.003 0.000 0.192 22 E C 1.941 178.502 176.600 -0.065 0.000 0.991 22 E CA 1.076 57.455 56.400 -0.036 0.000 0.799 22 E CB -0.087 29.602 29.700 -0.019 0.000 0.748 22 E HN 0.067 nan 8.360 nan 0.000 0.449 23 V N 1.163 120.987 119.914 -0.151 0.000 2.548 23 V HA -0.108 4.011 4.120 -0.003 0.000 0.249 23 V C 2.405 178.423 176.094 -0.127 0.000 1.055 23 V CA 1.639 63.796 62.300 -0.237 0.000 1.065 23 V CB -0.629 30.965 31.823 -0.381 0.000 0.681 23 V HN 0.541 nan 8.190 nan 0.000 0.462 24 G N 0.437 109.193 108.800 -0.073 0.000 2.433 24 G HA2 -0.159 3.800 3.960 -0.003 0.000 0.216 24 G HA3 -0.159 3.800 3.960 -0.003 0.000 0.216 24 G C 1.667 176.551 174.900 -0.026 0.000 1.186 24 G CA 0.915 45.995 45.100 -0.033 0.000 0.779 24 G HN 0.549 nan 8.290 nan 0.000 0.543 25 G N 0.317 109.106 108.800 -0.018 0.000 2.476 25 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.218 25 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.218 25 G C 1.660 176.557 174.900 -0.005 0.000 1.164 25 G CA 1.160 46.257 45.100 -0.006 0.000 0.768 25 G HN 0.397 nan 8.290 nan 0.000 0.560 26 E N 0.534 120.729 120.200 -0.008 0.000 2.077 26 E HA -0.070 4.279 4.350 -0.003 0.000 0.193 26 E C 2.955 179.549 176.600 -0.009 0.000 0.989 26 E CA 1.017 57.420 56.400 0.006 0.000 0.800 26 E CB -0.240 29.487 29.700 0.045 0.000 0.746 26 E HN 0.367 nan 8.360 nan 0.000 0.452 27 A N 0.956 123.758 122.820 -0.030 0.000 1.897 27 A HA -0.130 4.189 4.320 -0.003 0.000 0.215 27 A C 2.189 179.774 177.584 0.002 0.000 1.181 27 A CA 0.903 52.925 52.037 -0.025 0.000 0.620 27 A CB -0.522 18.445 19.000 -0.054 0.000 0.821 27 A HN 0.230 nan 8.150 nan 0.000 0.443 28 L N 0.133 121.355 121.223 -0.002 0.000 2.056 28 L HA 0.007 4.345 4.340 -0.003 0.000 0.207 28 L C 2.394 179.266 176.870 0.003 0.000 1.078 28 L CA 2.188 57.032 54.840 0.006 0.000 0.749 28 L CB -0.965 41.091 42.059 -0.005 0.000 0.901 28 L HN 0.310 nan 8.230 nan 0.000 0.433 29 G N -0.928 107.872 108.800 0.001 0.000 2.421 29 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.216 29 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.216 29 G C 1.756 176.660 174.900 0.006 0.000 1.171 29 G CA 0.706 45.808 45.100 0.003 0.000 0.775 29 G HN 0.356 nan 8.290 nan 0.000 0.543 30 R N -0.578 119.923 120.500 0.002 0.000 2.127 30 R HA -0.041 4.297 4.340 -0.003 0.000 0.238 30 R C 2.481 178.794 176.300 0.023 0.000 1.134 30 R CA 1.108 57.203 56.100 -0.007 0.000 0.975 30 R CB -0.452 29.838 30.300 -0.017 0.000 0.865 30 R HN 0.382 nan 8.270 nan 0.000 0.447 31 L N 0.975 122.246 121.223 0.080 0.000 2.046 31 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 31 L C 1.853 178.826 176.870 0.173 0.000 1.077 31 L CA 1.710 56.659 54.840 0.182 0.000 0.747 31 L CB -0.215 41.950 42.059 0.176 0.000 0.896 31 L HN 0.130 nan 8.230 nan 0.000 0.432 32 L N -1.986 119.300 121.223 0.105 0.000 2.291 32 L HA -0.092 4.247 4.340 -0.003 0.000 0.214 32 L C 2.201 179.104 176.870 0.056 0.000 1.120 32 L CA 0.309 55.209 54.840 0.100 0.000 0.799 32 L CB -0.450 41.645 42.059 0.060 0.000 0.925 32 L HN 0.129 nan 8.230 nan 0.000 0.446 33 V N -1.045 118.876 119.914 0.012 0.000 2.374 33 V HA -0.123 3.996 4.120 -0.003 0.000 0.241 33 V C 2.277 178.319 176.094 -0.087 0.000 1.034 33 V CA 1.006 63.289 62.300 -0.027 0.000 1.037 33 V CB 0.260 32.060 31.823 -0.038 0.000 0.682 33 V HN 0.138 nan 8.190 nan 0.000 0.463 34 V N -1.401 118.412 119.914 -0.168 0.000 2.548 34 V HA -0.097 4.021 4.120 -0.003 0.000 0.249 34 V C 0.698 176.415 176.094 -0.629 0.000 1.055 34 V CA 1.286 63.331 62.300 -0.425 0.000 1.065 34 V CB -0.601 30.858 31.823 -0.606 0.000 0.681 34 V HN 0.607 nan 8.190 nan 0.000 0.462 35 Y N -0.833 119.486 120.300 0.032 0.000 2.658 35 Y HA 0.401 4.949 4.550 -0.003 0.000 0.362 35 Y C -1.949 173.982 175.900 0.051 0.000 1.017 35 Y CA -2.991 55.133 58.100 0.039 0.000 1.134 35 Y CB 0.498 38.988 38.460 0.049 0.000 1.144 35 Y HN 0.177 nan 8.280 nan 0.000 0.655 36 P HA -0.143 nan 4.420 nan 0.000 0.223 36 P C 1.772 179.129 177.300 0.096 0.000 1.144 36 P CA 1.618 64.772 63.100 0.089 0.000 0.783 36 P CB 0.373 32.100 31.700 0.044 0.000 0.771 37 G N 0.074 108.939 108.800 0.109 0.000 2.450 37 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.220 37 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.220 37 G C 1.437 176.385 174.900 0.080 0.000 1.130 37 G CA 1.591 46.731 45.100 0.067 0.000 0.760 37 G HN 0.377 nan 8.290 nan 0.000 0.557 38 T N -1.386 113.281 114.554 0.188 0.000 3.098 38 T HA -0.032 4.317 4.350 -0.003 0.000 0.266 38 T C 2.020 176.927 174.700 0.344 0.000 1.145 38 T CA 1.210 63.498 62.100 0.312 0.000 1.092 38 T CB -0.204 68.878 68.868 0.357 0.000 0.908 38 T HN 0.438 nan 8.240 nan 0.000 0.526 39 Q N 0.979 120.901 119.800 0.203 0.000 2.436 39 Q HA -0.007 4.331 4.340 -0.003 0.000 0.209 39 Q C 2.466 178.482 176.000 0.027 0.000 0.965 39 Q CA 0.663 56.586 55.803 0.200 0.000 0.910 39 Q CB -0.238 28.571 28.738 0.119 0.000 0.980 39 Q HN 0.763 nan 8.270 nan 0.000 0.491 40 R N -0.215 120.177 120.500 -0.180 0.000 2.200 40 R HA -0.123 4.215 4.340 -0.003 0.000 0.234 40 R C 0.778 176.760 176.300 -0.530 0.000 1.127 40 R CA 1.286 57.144 56.100 -0.404 0.000 0.989 40 R CB -0.307 29.634 30.300 -0.598 0.000 0.869 40 R HN 0.176 nan 8.270 nan 0.000 0.459 41 F N -0.449 119.312 119.950 -0.314 0.000 2.727 41 F HA 0.271 4.798 4.527 -0.000 0.000 0.302 41 F C 0.281 175.533 175.800 -0.913 0.000 1.097 41 F CA -0.174 57.449 58.000 -0.629 0.000 1.330 41 F CB 0.419 38.889 39.000 -0.884 0.000 1.084 41 F HN -0.123 nan 8.300 nan 0.000 0.578 42 F N -0.170 119.684 119.950 -0.160 0.000 2.841 42 F HA 0.198 4.723 4.527 -0.003 0.000 0.358 42 F C 1.584 177.235 175.800 -0.248 0.000 1.261 42 F CA -1.012 56.696 58.000 -0.485 0.000 1.233 42 F CB -0.539 38.014 39.000 -0.745 0.000 1.008 42 F HN 0.028 nan 8.300 nan 0.000 0.507 43 E N -0.446 119.741 120.200 -0.022 0.000 2.268 43 E HA -0.143 4.206 4.350 -0.003 0.000 0.195 43 E C 1.617 178.279 176.600 0.104 0.000 0.995 43 E CA 1.431 57.854 56.400 0.037 0.000 0.836 43 E CB -0.188 29.511 29.700 -0.003 0.000 0.763 43 E HN 0.348 nan 8.360 nan 0.000 0.491 44 S N -0.136 115.645 115.700 0.136 0.000 2.603 44 S HA -0.013 4.455 4.470 -0.003 0.000 0.229 44 S C 1.097 175.934 174.600 0.395 0.000 0.972 44 S CA -0.035 58.298 58.200 0.221 0.000 0.935 44 S CB -0.332 62.997 63.200 0.216 0.000 0.769 44 S HN 0.172 nan 8.310 nan 0.000 0.536 45 F N 2.646 122.655 119.950 0.098 0.000 2.797 45 F HA 0.404 4.930 4.527 -0.002 0.000 0.302 45 F C 1.911 177.742 175.800 0.052 0.000 1.130 45 F CA -0.586 57.461 58.000 0.078 0.000 1.387 45 F CB -0.713 38.342 39.000 0.092 0.000 1.107 45 F HN 0.460 nan 8.300 nan 0.000 0.577 46 G N 0.294 109.225 108.800 0.218 0.000 2.498 46 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.245 46 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.245 46 G C -0.584 174.383 174.900 0.112 0.000 1.204 46 G CA -0.215 44.960 45.100 0.125 0.000 0.933 46 G HN 0.230 nan 8.290 nan 0.000 0.574 47 D N 1.174 121.622 120.400 0.080 0.000 2.358 47 D HA 0.457 5.096 4.640 -0.003 0.000 0.258 47 D C 1.107 177.449 176.300 0.070 0.000 1.223 47 D CA 0.127 54.164 54.000 0.062 0.000 0.886 47 D CB 0.143 40.968 40.800 0.041 0.000 1.120 47 D HN 0.492 nan 8.370 nan 0.000 0.482 48 L N 2.995 124.259 121.223 0.067 0.000 3.366 48 L HA 0.095 4.433 4.340 -0.003 0.000 0.304 48 L C 1.659 178.555 176.870 0.043 0.000 1.292 48 L CA -0.175 54.704 54.840 0.065 0.000 1.012 48 L CB 0.274 42.384 42.059 0.085 0.000 1.414 48 L HN 0.335 nan 8.230 nan 0.000 0.603 49 S N -1.594 114.126 115.700 0.033 0.000 2.461 49 S HA 0.010 4.479 4.470 -0.003 0.000 0.228 49 S C 1.017 175.626 174.600 0.014 0.000 1.005 49 S CA 0.671 58.884 58.200 0.022 0.000 0.942 49 S CB -0.308 62.903 63.200 0.019 0.000 0.776 49 S HN 0.491 nan 8.310 nan 0.000 0.514 50 T N -3.028 111.534 114.554 0.013 0.000 2.865 50 T HA 0.577 4.926 4.350 -0.003 0.000 0.294 50 T C -2.778 171.924 174.700 0.004 0.000 1.119 50 T CA -1.774 60.329 62.100 0.005 0.000 1.007 50 T CB 1.396 70.265 68.868 0.003 0.000 1.225 50 T HN -0.239 nan 8.240 nan 0.000 0.515 51 P HA -0.057 nan 4.420 nan 0.000 0.215 51 P C 0.982 178.279 177.300 -0.004 0.000 1.157 51 P CA 1.133 64.228 63.100 -0.009 0.000 0.868 51 P CB -0.023 31.666 31.700 -0.019 0.000 0.788 52 D N -0.704 119.694 120.400 -0.004 0.000 2.144 52 D HA -0.111 4.527 4.640 -0.003 0.000 0.199 52 D C 1.973 178.275 176.300 0.004 0.000 0.984 52 D CA 1.488 55.487 54.000 -0.002 0.000 0.834 52 D CB -0.713 40.084 40.800 -0.004 0.000 0.955 52 D HN 0.088 nan 8.370 nan 0.000 0.465 53 A N 0.643 123.468 122.820 0.009 0.000 1.933 53 A HA -0.115 4.204 4.320 -0.003 0.000 0.218 53 A C 2.517 180.115 177.584 0.024 0.000 1.175 53 A CA 1.080 53.127 52.037 0.017 0.000 0.628 53 A CB -0.528 18.485 19.000 0.021 0.000 0.814 53 A HN 0.148 nan 8.150 nan 0.000 0.444 54 V N -0.278 119.650 119.914 0.023 0.000 2.302 54 V HA -0.203 3.915 4.120 -0.003 0.000 0.243 54 V C 2.627 178.733 176.094 0.020 0.000 1.036 54 V CA 1.788 64.106 62.300 0.030 0.000 1.020 54 V CB -0.603 31.235 31.823 0.026 0.000 0.657 54 V HN 0.471 nan 8.190 nan 0.000 0.453 55 M N 0.670 120.275 119.600 0.009 0.000 2.159 55 M HA -0.038 4.440 4.480 -0.003 0.000 0.263 55 M C 2.095 178.397 176.300 0.003 0.000 1.063 55 M CA 1.960 57.262 55.300 0.004 0.000 1.110 55 M CB -1.593 31.005 32.600 -0.002 0.000 1.374 55 M HN 0.445 nan 8.290 nan 0.000 0.411 56 G N -0.161 108.640 108.800 0.002 0.000 3.042 56 G HA2 -0.075 3.884 3.960 -0.003 0.000 0.212 56 G HA3 -0.075 3.884 3.960 -0.003 0.000 0.212 56 G C 0.628 175.526 174.900 -0.004 0.000 1.166 56 G CA -0.273 44.826 45.100 -0.002 0.000 0.767 56 G HN 0.391 nan 8.290 nan 0.000 0.546 57 N N 1.439 120.140 118.700 0.002 0.000 2.434 57 N HA 0.069 4.808 4.740 -0.003 0.000 0.268 57 N C -1.414 174.075 175.510 -0.035 0.000 1.256 57 N CA -1.275 51.772 53.050 -0.006 0.000 0.914 57 N CB 1.919 40.420 38.487 0.023 0.000 1.088 57 N HN -0.067 nan 8.380 nan 0.000 0.478 58 P HA -0.092 nan 4.420 nan 0.000 0.218 58 P C 0.754 177.981 177.300 -0.123 0.000 1.149 58 P CA 1.410 64.469 63.100 -0.067 0.000 0.817 58 P CB 0.377 32.041 31.700 -0.060 0.000 0.785 59 K N -0.661 119.609 120.400 -0.217 0.000 2.103 59 K HA -0.027 4.291 4.320 -0.003 0.000 0.204 59 K C 1.966 178.317 176.600 -0.415 0.000 1.052 59 K CA 0.899 56.904 56.287 -0.468 0.000 0.945 59 K CB -0.654 31.343 32.500 -0.837 0.000 0.722 59 K HN -0.028 nan 8.250 nan 0.000 0.443 60 V N 1.945 121.772 119.914 -0.145 0.000 2.343 60 V HA -0.258 3.861 4.120 -0.003 0.000 0.247 60 V C 2.022 178.141 176.094 0.041 0.000 1.051 60 V CA 1.712 64.053 62.300 0.069 0.000 1.036 60 V CB -0.340 31.531 31.823 0.079 0.000 0.654 60 V HN 0.279 nan 8.190 nan 0.000 0.451 61 K N 0.149 120.545 120.400 -0.006 0.000 2.057 61 K HA -0.112 4.207 4.320 -0.003 0.000 0.207 61 K C 2.310 178.917 176.600 0.013 0.000 1.049 61 K CA 1.475 57.763 56.287 0.001 0.000 0.931 61 K CB -0.407 32.086 32.500 -0.012 0.000 0.714 61 K HN 0.470 nan 8.250 nan 0.000 0.440 62 A N 0.741 123.560 122.820 -0.002 0.000 1.930 62 A HA -0.208 4.111 4.320 -0.003 0.000 0.217 62 A C 1.921 179.566 177.584 0.102 0.000 1.175 62 A CA 1.676 53.728 52.037 0.025 0.000 0.627 62 A CB -0.664 18.329 19.000 -0.012 0.000 0.815 62 A HN 0.318 nan 8.150 nan 0.000 0.443 63 H N -0.284 118.803 119.070 0.029 0.000 2.389 63 H HA 0.024 4.578 4.556 -0.002 0.000 0.299 63 H C 2.205 177.602 175.328 0.114 0.000 1.081 63 H CA 1.441 57.569 56.048 0.134 0.000 1.345 63 H CB -0.589 29.352 29.762 0.297 0.000 1.393 63 H HN 0.344 nan 8.280 nan 0.000 0.520 64 G N 0.572 109.391 108.800 0.032 0.000 2.440 64 G HA2 -0.365 3.594 3.960 -0.003 0.000 0.218 64 G HA3 -0.365 3.594 3.960 -0.003 0.000 0.218 64 G C 1.726 176.615 174.900 -0.017 0.000 1.154 64 G CA 1.015 46.102 45.100 -0.021 0.000 0.767 64 G HN 0.497 nan 8.290 nan 0.000 0.552 65 K N 0.589 120.995 120.400 0.010 0.000 2.057 65 K HA -0.098 4.221 4.320 -0.003 0.000 0.207 65 K C 2.388 179.015 176.600 0.044 0.000 1.049 65 K CA 1.645 57.950 56.287 0.030 0.000 0.931 65 K CB -0.257 32.262 32.500 0.033 0.000 0.714 65 K HN 0.289 nan 8.250 nan 0.000 0.440 66 K N 0.412 120.830 120.400 0.029 0.000 2.057 66 K HA -0.104 4.214 4.320 -0.003 0.000 0.207 66 K C 1.954 178.573 176.600 0.032 0.000 1.049 66 K CA 1.405 57.719 56.287 0.045 0.000 0.931 66 K CB 0.034 32.578 32.500 0.073 0.000 0.714 66 K HN 0.049 nan 8.250 nan 0.000 0.440 67 V N 1.615 121.491 119.914 -0.064 0.000 2.295 67 V HA -0.245 3.874 4.120 -0.003 0.000 0.246 67 V C 2.293 178.459 176.094 0.119 0.000 1.049 67 V CA 1.490 63.788 62.300 -0.004 0.000 1.024 67 V CB -0.262 31.508 31.823 -0.089 0.000 0.648 67 V HN 0.387 nan 8.190 nan 0.000 0.447 68 L N -0.036 121.256 121.223 0.114 0.000 2.240 68 L HA -0.000 4.338 4.340 -0.003 0.000 0.211 68 L C 2.478 179.542 176.870 0.322 0.000 1.106 68 L CA 1.351 56.322 54.840 0.219 0.000 0.793 68 L CB -0.930 41.222 42.059 0.156 0.000 0.927 68 L HN 0.493 nan 8.230 nan 0.000 0.446 69 G N -0.336 108.596 108.800 0.220 0.000 2.421 69 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.216 69 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.216 69 G C 1.726 176.754 174.900 0.214 0.000 1.171 69 G CA 0.789 46.013 45.100 0.208 0.000 0.775 69 G HN 0.468 nan 8.290 nan 0.000 0.543 70 A N 0.281 123.230 122.820 0.214 0.000 1.902 70 A HA 0.082 4.400 4.320 -0.003 0.000 0.217 70 A C 2.172 179.951 177.584 0.324 0.000 1.181 70 A CA 1.521 53.694 52.037 0.226 0.000 0.623 70 A CB -0.555 18.603 19.000 0.262 0.000 0.818 70 A HN 0.391 nan 8.150 nan 0.000 0.443 71 F N 1.685 121.762 119.950 0.212 0.000 2.095 71 F HA -0.204 4.321 4.527 -0.002 0.000 0.298 71 F C 2.574 178.413 175.800 0.065 0.000 1.104 71 F CA 2.020 60.126 58.000 0.176 0.000 1.232 71 F CB -0.270 38.790 39.000 0.100 0.000 0.987 71 F HN 0.229 nan 8.300 nan 0.000 0.475 72 S N 0.229 116.114 115.700 0.309 0.000 2.370 72 S HA -0.229 4.240 4.470 -0.003 0.000 0.226 72 S C 1.545 176.144 174.600 -0.002 0.000 1.033 72 S CA 1.525 59.817 58.200 0.153 0.000 1.011 72 S CB -0.594 62.876 63.200 0.451 0.000 0.852 72 S HN 0.450 nan 8.310 nan 0.000 0.457 73 D N 1.411 121.842 120.400 0.050 0.000 2.144 73 D HA -0.026 4.612 4.640 -0.003 0.000 0.199 73 D C 2.160 178.437 176.300 -0.038 0.000 0.984 73 D CA 1.189 55.198 54.000 0.015 0.000 0.834 73 D CB -0.898 39.904 40.800 0.003 0.000 0.955 73 D HN 0.480 nan 8.370 nan 0.000 0.465 74 G N 0.768 109.485 108.800 -0.138 0.000 2.442 74 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.219 74 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.219 74 G C 1.645 176.421 174.900 -0.206 0.000 1.141 74 G CA 0.193 45.189 45.100 -0.173 0.000 0.763 74 G HN 0.282 nan 8.290 nan 0.000 0.554 75 L N 0.512 121.526 121.223 -0.349 0.000 2.362 75 L HA 0.035 4.373 4.340 -0.003 0.000 0.219 75 L C 3.028 179.744 176.870 -0.257 0.000 1.134 75 L CA 0.640 55.250 54.840 -0.384 0.000 0.807 75 L CB -0.203 41.517 42.059 -0.566 0.000 0.927 75 L HN 0.329 nan 8.230 nan 0.000 0.447 76 A N -1.444 121.248 122.820 -0.214 0.000 2.218 76 A HA -0.039 4.279 4.320 -0.003 0.000 0.209 76 A C 0.568 177.809 177.584 -0.572 0.000 1.168 76 A CA 0.461 52.301 52.037 -0.328 0.000 0.804 76 A CB -0.444 18.371 19.000 -0.308 0.000 0.834 76 A HN 0.492 nan 8.150 nan 0.000 0.482 77 H N -1.115 117.858 119.070 -0.162 0.000 2.674 77 H HA 0.360 4.914 4.556 -0.003 0.000 0.235 77 H C 0.816 176.057 175.328 -0.145 0.000 1.330 77 H CA -0.379 55.580 56.048 -0.147 0.000 1.052 77 H CB 0.120 29.781 29.762 -0.168 0.000 1.954 77 H HN 0.217 nan 8.280 nan 0.000 0.566 78 L N -0.152 121.015 121.223 -0.094 0.000 2.261 78 L HA -0.172 4.166 4.340 -0.003 0.000 0.216 78 L C 0.957 177.781 176.870 -0.076 0.000 1.114 78 L CA 1.237 56.013 54.840 -0.106 0.000 0.777 78 L CB 0.076 42.047 42.059 -0.147 0.000 0.910 78 L HN 0.414 nan 8.230 nan 0.000 0.440 79 D N -0.919 119.446 120.400 -0.058 0.000 2.340 79 D HA -0.021 4.617 4.640 -0.003 0.000 0.220 79 D C 0.480 176.759 176.300 -0.034 0.000 1.039 79 D CA 0.539 54.510 54.000 -0.049 0.000 0.866 79 D CB 0.015 40.787 40.800 -0.048 0.000 0.913 79 D HN 0.134 nan 8.370 nan 0.000 0.523 80 N N 0.410 119.096 118.700 -0.023 0.000 2.673 80 N HA 0.120 4.858 4.740 -0.003 0.000 0.265 80 N C 0.709 176.184 175.510 -0.058 0.000 1.709 80 N CA -0.066 52.959 53.050 -0.042 0.000 0.792 80 N CB 0.057 38.520 38.487 -0.039 0.000 1.286 80 N HN -0.106 nan 8.380 nan 0.000 0.506 81 L N 0.285 121.487 121.223 -0.036 0.000 2.046 81 L HA -0.085 4.254 4.340 -0.003 0.000 0.208 81 L C 1.987 178.878 176.870 0.035 0.000 1.077 81 L CA 1.101 55.962 54.840 0.036 0.000 0.747 81 L CB -0.079 42.008 42.059 0.047 0.000 0.896 81 L HN 0.349 nan 8.230 nan 0.000 0.432 82 K N -0.124 120.219 120.400 -0.094 0.000 2.032 82 K HA -0.140 4.179 4.320 -0.003 0.000 0.209 82 K C 2.101 178.610 176.600 -0.152 0.000 1.048 82 K CA 1.417 57.546 56.287 -0.264 0.000 0.927 82 K CB -0.471 31.754 32.500 -0.458 0.000 0.712 82 K HN 0.392 nan 8.250 nan 0.000 0.441 83 G N 0.507 109.240 108.800 -0.112 0.000 2.402 83 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.216 83 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.216 83 G C 1.475 176.302 174.900 -0.123 0.000 1.162 83 G CA 1.196 46.248 45.100 -0.080 0.000 0.777 83 G HN 0.207 nan 8.290 nan 0.000 0.539 84 T N 1.003 115.421 114.554 -0.227 0.000 2.699 84 T HA -0.117 4.232 4.350 -0.003 0.000 0.268 84 T C 1.628 176.047 174.700 -0.469 0.000 1.036 84 T CA 1.093 62.929 62.100 -0.439 0.000 1.147 84 T CB -0.294 68.220 68.868 -0.589 0.000 0.862 84 T HN 0.238 nan 8.240 nan 0.000 0.446 85 F N 0.564 120.470 119.950 -0.074 0.000 2.660 85 F HA 0.534 5.060 4.527 -0.002 0.000 0.302 85 F C 1.973 177.801 175.800 0.046 0.000 1.103 85 F CA -0.693 57.285 58.000 -0.035 0.000 1.340 85 F CB -0.512 38.444 39.000 -0.073 0.000 1.048 85 F HN 0.086 nan 8.300 nan 0.000 0.551 86 A N 0.368 123.309 122.820 0.202 0.000 1.883 86 A HA -0.232 4.087 4.320 -0.003 0.000 0.217 86 A C 2.399 180.060 177.584 0.130 0.000 1.186 86 A CA 2.565 54.748 52.037 0.244 0.000 0.624 86 A CB -1.268 17.863 19.000 0.218 0.000 0.822 86 A HN 0.393 nan 8.150 nan 0.000 0.444 87 T N -2.424 112.181 114.554 0.084 0.000 2.867 87 T HA -0.046 4.302 4.350 -0.003 0.000 0.268 87 T C 1.653 176.411 174.700 0.098 0.000 1.057 87 T CA 1.291 63.429 62.100 0.063 0.000 1.136 87 T CB -0.285 68.602 68.868 0.033 0.000 0.874 87 T HN 0.076 nan 8.240 nan 0.000 0.466 88 L N 1.527 122.842 121.223 0.153 0.000 2.109 88 L HA 0.133 4.471 4.340 -0.003 0.000 0.207 88 L C 2.914 179.943 176.870 0.264 0.000 1.086 88 L CA 1.140 56.124 54.840 0.240 0.000 0.760 88 L CB -1.476 40.754 42.059 0.285 0.000 0.910 88 L HN 0.401 nan 8.230 nan 0.000 0.437 89 S N -0.542 115.263 115.700 0.176 0.000 2.353 89 S HA -0.222 4.247 4.470 -0.003 0.000 0.222 89 S C 1.868 176.495 174.600 0.046 0.000 1.035 89 S CA 1.614 59.905 58.200 0.151 0.000 1.025 89 S CB -0.068 63.221 63.200 0.147 0.000 0.902 89 S HN 0.520 nan 8.310 nan 0.000 0.440 90 E N 0.329 120.529 120.200 -0.000 0.000 2.058 90 E HA -0.189 4.159 4.350 -0.003 0.000 0.194 90 E C 2.154 178.700 176.600 -0.091 0.000 0.997 90 E CA 1.411 57.769 56.400 -0.070 0.000 0.801 90 E CB -0.362 29.327 29.700 -0.020 0.000 0.746 90 E HN 0.452 nan 8.360 nan 0.000 0.450 91 L N 0.684 121.897 121.223 -0.017 0.000 1.989 91 L HA -0.235 4.104 4.340 -0.003 0.000 0.211 91 L C 2.141 178.923 176.870 -0.146 0.000 1.071 91 L CA 2.007 56.807 54.840 -0.066 0.000 0.749 91 L CB -0.340 41.704 42.059 -0.025 0.000 0.890 91 L HN 0.105 nan 8.230 nan 0.000 0.431 92 H N -2.074 116.959 119.070 -0.062 0.000 2.421 92 H HA -0.188 4.366 4.556 -0.003 0.000 0.298 92 H C 2.324 177.539 175.328 -0.189 0.000 1.087 92 H CA 1.752 57.800 56.048 0.001 0.000 1.330 92 H CB -0.545 29.405 29.762 0.315 0.000 1.388 92 H HN 0.575 nan 8.280 nan 0.000 0.526 93 C N 0.334 119.343 119.300 -0.485 0.000 2.587 93 C HA -0.077 4.382 4.460 -0.003 0.000 0.282 93 C C 2.186 176.920 174.990 -0.427 0.000 1.277 93 C CA 0.988 59.491 59.018 -0.858 0.000 1.702 93 C CB -0.440 26.439 27.740 -1.435 0.000 2.113 93 C HN 0.548 nan 8.230 nan 0.000 0.490 94 D N 0.253 120.444 120.400 -0.349 0.000 2.194 94 D HA -0.027 4.612 4.640 -0.003 0.000 0.204 94 D C 2.052 178.166 176.300 -0.310 0.000 0.964 94 D CA 1.131 55.003 54.000 -0.213 0.000 0.846 94 D CB -0.253 40.491 40.800 -0.093 0.000 0.962 94 D HN 0.396 nan 8.370 nan 0.000 0.490 95 K N -0.295 119.877 120.400 -0.380 0.000 2.262 95 K HA 0.284 4.603 4.320 -0.003 0.000 0.200 95 K C 1.943 178.169 176.600 -0.623 0.000 1.058 95 K CA 0.209 56.255 56.287 -0.401 0.000 0.974 95 K CB 0.210 32.583 32.500 -0.211 0.000 0.910 95 K HN 0.049 nan 8.250 nan 0.000 0.484 96 L N 0.064 120.965 121.223 -0.538 0.000 2.513 96 L HA 0.131 4.470 4.340 -0.003 0.000 0.222 96 L C -0.396 176.347 176.870 -0.211 0.000 1.096 96 L CA -0.006 54.619 54.840 -0.359 0.000 0.857 96 L CB -0.288 41.577 42.059 -0.324 0.000 1.026 96 L HN 0.377 nan 8.230 nan 0.000 0.469 97 H N -0.726 118.342 119.070 -0.002 0.000 2.770 97 H HA -0.104 4.451 4.556 -0.002 0.000 0.309 97 H C -0.201 175.217 175.328 0.151 0.000 1.206 97 H CA 0.152 56.241 56.048 0.068 0.000 1.147 97 H CB -2.198 27.609 29.762 0.074 0.000 1.422 97 H HN 0.072 nan 8.280 nan 0.000 0.420 98 V N 1.441 121.421 119.914 0.110 0.000 2.408 98 V HA 0.026 4.144 4.120 -0.003 0.000 0.267 98 V C 1.082 177.154 176.094 -0.037 0.000 1.047 98 V CA -0.501 61.708 62.300 -0.153 0.000 0.937 98 V CB 1.669 33.277 31.823 -0.359 0.000 0.999 98 V HN 0.278 nan 8.190 nan 0.000 0.472 99 D N 7.688 128.063 120.400 -0.042 0.000 2.434 99 D HA 0.072 4.711 4.640 -0.003 0.000 0.252 99 D C -1.491 174.513 176.300 -0.492 0.000 1.185 99 D CA -1.659 52.253 54.000 -0.148 0.000 0.886 99 D CB 1.758 42.537 40.800 -0.036 0.000 1.148 99 D HN 0.243 nan 8.370 nan 0.000 0.483 100 P HA -0.134 nan 4.420 nan 0.000 0.223 100 P C 0.967 177.949 177.300 -0.531 0.000 1.144 100 P CA 0.698 63.300 63.100 -0.831 0.000 0.783 100 P CB 0.297 31.681 31.700 -0.526 0.000 0.771 101 E N 0.536 120.529 120.200 -0.345 0.000 2.171 101 E HA -0.224 4.124 4.350 -0.003 0.000 0.197 101 E C 1.453 177.909 176.600 -0.240 0.000 0.997 101 E CA 1.630 57.897 56.400 -0.221 0.000 0.810 101 E CB -1.080 28.525 29.700 -0.158 0.000 0.738 101 E HN 0.297 nan 8.360 nan 0.000 0.467 102 N N -1.028 117.466 118.700 -0.344 0.000 2.223 102 N HA -0.131 4.607 4.740 -0.003 0.000 0.185 102 N C 1.153 176.563 175.510 -0.167 0.000 1.016 102 N CA 1.216 54.105 53.050 -0.268 0.000 0.863 102 N CB -0.211 38.104 38.487 -0.285 0.000 0.983 102 N HN 0.158 nan 8.380 nan 0.000 0.429 103 F N 1.098 120.989 119.950 -0.098 0.000 2.171 103 F HA -0.013 4.513 4.527 -0.001 0.000 0.300 103 F C 2.121 177.875 175.800 -0.077 0.000 1.090 103 F CA 0.793 58.733 58.000 -0.099 0.000 1.293 103 F CB -0.524 38.390 39.000 -0.143 0.000 1.013 103 F HN -0.014 nan 8.300 nan 0.000 0.486 104 R N 0.128 120.663 120.500 0.059 0.000 2.090 104 R HA -0.038 4.300 4.340 -0.003 0.000 0.228 104 R C 2.216 178.505 176.300 -0.018 0.000 1.110 104 R CA 1.026 57.137 56.100 0.018 0.000 0.973 104 R CB -0.691 29.599 30.300 -0.017 0.000 0.869 104 R HN 0.298 nan 8.270 nan 0.000 0.440 105 L N 0.576 121.745 121.223 -0.090 0.000 2.046 105 L HA -0.190 4.149 4.340 -0.003 0.000 0.208 105 L C 2.427 179.287 176.870 -0.017 0.000 1.077 105 L CA 0.828 55.572 54.840 -0.161 0.000 0.747 105 L CB -0.445 41.382 42.059 -0.388 0.000 0.896 105 L HN 0.167 nan 8.230 nan 0.000 0.432 106 L N 0.211 121.454 121.223 0.033 0.000 2.046 106 L HA -0.089 4.249 4.340 -0.003 0.000 0.208 106 L C 2.367 179.263 176.870 0.043 0.000 1.077 106 L CA 2.026 56.906 54.840 0.067 0.000 0.747 106 L CB -0.940 41.174 42.059 0.092 0.000 0.896 106 L HN 0.148 nan 8.230 nan 0.000 0.432 107 G N -0.788 108.043 108.800 0.051 0.000 2.446 107 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.217 107 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.217 107 G C 1.439 176.384 174.900 0.075 0.000 1.168 107 G CA 0.894 46.030 45.100 0.061 0.000 0.771 107 G HN 0.440 nan 8.290 nan 0.000 0.551 108 N N 0.258 119.004 118.700 0.077 0.000 2.142 108 N HA -0.081 4.657 4.740 -0.003 0.000 0.186 108 N C 2.299 177.868 175.510 0.099 0.000 1.023 108 N CA 0.941 54.049 53.050 0.097 0.000 0.852 108 N CB -0.513 38.028 38.487 0.091 0.000 0.998 108 N HN 0.181 nan 8.380 nan 0.000 0.424 109 V N 1.248 121.224 119.914 0.104 0.000 2.427 109 V HA -0.148 3.970 4.120 -0.003 0.000 0.248 109 V C 2.268 178.379 176.094 0.027 0.000 1.051 109 V CA 0.877 63.231 62.300 0.090 0.000 1.048 109 V CB -0.436 31.462 31.823 0.124 0.000 0.666 109 V HN 0.206 nan 8.190 nan 0.000 0.456 110 L N -0.128 121.098 121.223 0.004 0.000 2.083 110 L HA -0.085 4.253 4.340 -0.003 0.000 0.209 110 L C 2.309 179.151 176.870 -0.048 0.000 1.083 110 L CA 1.807 56.617 54.840 -0.052 0.000 0.752 110 L CB -0.489 41.502 42.059 -0.113 0.000 0.899 110 L HN 0.126 nan 8.230 nan 0.000 0.433 111 V N -1.179 118.751 119.914 0.026 0.000 2.358 111 V HA -0.328 3.790 4.120 -0.003 0.000 0.246 111 V C 2.625 178.691 176.094 -0.046 0.000 1.047 111 V CA 1.825 64.157 62.300 0.053 0.000 1.035 111 V CB -0.776 31.179 31.823 0.219 0.000 0.658 111 V HN 0.629 nan 8.190 nan 0.000 0.452 112 C N -0.670 118.636 119.300 0.010 0.000 2.413 112 C HA -0.121 4.338 4.460 -0.003 0.000 0.277 112 C C 2.753 177.722 174.990 -0.036 0.000 1.265 112 C CA 0.776 59.793 59.018 -0.001 0.000 1.752 112 C CB -0.957 26.794 27.740 0.018 0.000 1.998 112 C HN 0.436 nan 8.230 nan 0.000 0.489 113 V N 0.774 120.658 119.914 -0.049 0.000 2.358 113 V HA -0.196 3.922 4.120 -0.003 0.000 0.246 113 V C 2.370 178.416 176.094 -0.080 0.000 1.047 113 V CA 1.730 64.022 62.300 -0.014 0.000 1.035 113 V CB -0.531 31.250 31.823 -0.069 0.000 0.658 113 V HN 0.562 nan 8.190 nan 0.000 0.452 114 L N -0.104 120.958 121.223 -0.268 0.000 2.046 114 L HA -0.159 4.180 4.340 -0.003 0.000 0.208 114 L C 2.717 179.296 176.870 -0.485 0.000 1.077 114 L CA 1.601 56.200 54.840 -0.402 0.000 0.747 114 L CB -0.773 40.873 42.059 -0.688 0.000 0.896 114 L HN 0.374 nan 8.230 nan 0.000 0.432 115 A N -1.158 121.267 122.820 -0.658 0.000 1.902 115 A HA -0.273 4.045 4.320 -0.003 0.000 0.217 115 A C 2.239 179.822 177.584 -0.002 0.000 1.181 115 A CA 1.581 53.436 52.037 -0.303 0.000 0.623 115 A CB -0.944 18.035 19.000 -0.034 0.000 0.818 115 A HN 0.512 nan 8.150 nan 0.000 0.443 116 H N -1.675 117.348 119.070 -0.079 0.000 2.353 116 H HA -0.152 4.403 4.556 -0.002 0.000 0.300 116 H C 1.964 177.238 175.328 -0.090 0.000 1.090 116 H CA 1.756 57.776 56.048 -0.046 0.000 1.327 116 H CB -0.108 29.643 29.762 -0.019 0.000 1.383 116 H HN 0.693 nan 8.280 nan 0.000 0.508 117 H N -1.377 117.504 119.070 -0.315 0.000 2.403 117 H HA -0.072 4.482 4.556 -0.003 0.000 0.298 117 H C 1.316 176.260 175.328 -0.640 0.000 1.059 117 H CA 0.988 56.693 56.048 -0.571 0.000 1.363 117 H CB 0.225 29.551 29.762 -0.726 0.000 1.410 117 H HN 0.342 nan 8.280 nan 0.000 0.528 118 F N 0.033 119.960 119.950 -0.038 0.000 2.731 118 F HA 0.188 4.713 4.527 -0.003 0.000 0.298 118 F C 1.886 177.697 175.800 0.019 0.000 1.106 118 F CA 0.533 58.528 58.000 -0.008 0.000 1.329 118 F CB 0.207 39.221 39.000 0.023 0.000 1.100 118 F HN 0.199 nan 8.300 nan 0.000 0.592 119 G N 2.062 110.947 108.800 0.141 0.000 2.634 119 G HA2 -0.459 3.499 3.960 -0.003 0.000 0.309 119 G HA3 -0.459 3.499 3.960 -0.003 0.000 0.309 119 G C 1.557 176.567 174.900 0.184 0.000 1.265 119 G CA 0.835 46.008 45.100 0.121 0.000 0.998 119 G HN 0.259 nan 8.290 nan 0.000 0.551 120 K N 0.897 121.377 120.400 0.133 0.000 2.097 120 K HA -0.259 4.060 4.320 -0.003 0.000 0.214 120 K C 2.052 178.741 176.600 0.147 0.000 1.052 120 K CA 2.614 58.974 56.287 0.121 0.000 0.932 120 K CB -0.945 31.606 32.500 0.085 0.000 0.716 120 K HN 0.761 nan 8.250 nan 0.000 0.455 121 E N -0.140 120.164 120.200 0.174 0.000 2.273 121 E HA -0.139 4.210 4.350 -0.003 0.000 0.198 121 E C -0.092 176.622 176.600 0.189 0.000 1.002 121 E CA 0.283 56.778 56.400 0.158 0.000 0.828 121 E CB -0.108 29.697 29.700 0.175 0.000 0.747 121 E HN 0.297 nan 8.360 nan 0.000 0.491 122 F N 2.269 122.265 119.950 0.077 0.000 2.626 122 F HA 0.080 4.606 4.527 -0.003 0.000 0.353 122 F C 0.210 176.049 175.800 0.065 0.000 1.230 122 F CA -0.374 57.663 58.000 0.061 0.000 1.298 122 F CB -0.414 38.644 39.000 0.097 0.000 1.670 122 F HN -0.203 nan 8.300 nan 0.000 0.633 123 T N 1.679 116.204 114.554 -0.047 0.000 2.802 123 T HA 0.165 4.514 4.350 -0.003 0.000 0.305 123 T C -1.540 173.068 174.700 -0.153 0.000 1.053 123 T CA -1.368 60.698 62.100 -0.057 0.000 1.058 123 T CB 1.008 69.856 68.868 -0.034 0.000 0.988 123 T HN 0.163 nan 8.240 nan 0.000 0.539 124 P HA -0.061 nan 4.420 nan 0.000 0.216 124 P C -1.437 175.800 177.300 -0.105 0.000 1.157 124 P CA 1.425 64.478 63.100 -0.079 0.000 0.880 124 P CB -1.227 30.457 31.700 -0.027 0.000 0.791 125 P HA -0.094 nan 4.420 nan 0.000 0.217 125 P C 1.627 178.865 177.300 -0.104 0.000 1.150 125 P CA 0.999 64.055 63.100 -0.073 0.000 0.832 125 P CB -0.424 31.248 31.700 -0.047 0.000 0.787 126 V N -0.006 119.812 119.914 -0.160 0.000 2.427 126 V HA -0.248 3.871 4.120 -0.003 0.000 0.248 126 V C 2.730 178.661 176.094 -0.273 0.000 1.051 126 V CA 1.849 64.048 62.300 -0.169 0.000 1.048 126 V CB -1.176 30.535 31.823 -0.187 0.000 0.666 126 V HN 0.199 nan 8.190 nan 0.000 0.456 127 Q N 0.255 119.720 119.800 -0.559 0.000 2.084 127 Q HA -0.223 4.115 4.340 -0.003 0.000 0.202 127 Q C 2.236 178.200 176.000 -0.061 0.000 0.978 127 Q CA 2.089 57.604 55.803 -0.480 0.000 0.844 127 Q CB -0.299 28.221 28.738 -0.363 0.000 0.898 127 Q HN 0.601 nan 8.270 nan 0.000 0.426 128 A N 0.824 123.606 122.820 -0.063 0.000 1.940 128 A HA -0.145 4.173 4.320 -0.003 0.000 0.219 128 A C 2.270 179.855 177.584 0.002 0.000 1.176 128 A CA 1.825 53.856 52.037 -0.009 0.000 0.631 128 A CB -0.924 18.064 19.000 -0.020 0.000 0.814 128 A HN 0.593 nan 8.150 nan 0.000 0.446 129 A N -1.799 121.006 122.820 -0.024 0.000 1.897 129 A HA -0.002 4.316 4.320 -0.003 0.000 0.215 129 A C 2.074 179.607 177.584 -0.085 0.000 1.181 129 A CA 1.377 53.372 52.037 -0.070 0.000 0.620 129 A CB -0.737 18.193 19.000 -0.116 0.000 0.821 129 A HN 0.541 nan 8.150 nan 0.000 0.443 130 Y N 0.501 120.825 120.300 0.039 0.000 2.224 130 Y HA -0.219 4.329 4.550 -0.003 0.000 0.289 130 Y C 2.845 178.821 175.900 0.126 0.000 1.146 130 Y CA 1.797 59.978 58.100 0.135 0.000 1.182 130 Y CB -0.074 38.559 38.460 0.289 0.000 0.983 130 Y HN 0.327 nan 8.280 nan 0.000 0.524 131 Q N 0.451 120.377 119.800 0.210 0.000 2.084 131 Q HA -0.213 4.126 4.340 -0.003 0.000 0.202 131 Q C 2.089 178.143 176.000 0.090 0.000 0.978 131 Q CA 1.549 57.441 55.803 0.148 0.000 0.844 131 Q CB -0.376 28.427 28.738 0.108 0.000 0.898 131 Q HN 0.493 nan 8.270 nan 0.000 0.426 132 K N 0.017 120.445 120.400 0.046 0.000 2.032 132 K HA -0.108 4.210 4.320 -0.003 0.000 0.209 132 K C 2.244 178.841 176.600 -0.004 0.000 1.048 132 K CA 1.351 57.645 56.287 0.012 0.000 0.927 132 K CB -0.159 32.333 32.500 -0.014 0.000 0.712 132 K HN -0.023 nan 8.250 nan 0.000 0.441 133 V N 1.347 121.245 119.914 -0.026 0.000 2.295 133 V HA -0.239 3.880 4.120 -0.003 0.000 0.246 133 V C 2.365 178.486 176.094 0.046 0.000 1.049 133 V CA 1.978 64.247 62.300 -0.052 0.000 1.024 133 V CB -0.579 31.160 31.823 -0.139 0.000 0.648 133 V HN 0.278 nan 8.190 nan 0.000 0.447 134 V N -0.675 119.339 119.914 0.166 0.000 2.490 134 V HA -0.128 3.990 4.120 -0.003 0.000 0.250 134 V C 2.451 178.600 176.094 0.092 0.000 1.061 134 V CA 1.881 64.304 62.300 0.204 0.000 1.064 134 V CB -1.347 30.611 31.823 0.225 0.000 0.670 134 V HN 0.384 nan 8.190 nan 0.000 0.461 135 A N 1.379 124.235 122.820 0.060 0.000 1.898 135 A HA 0.094 4.413 4.320 -0.003 0.000 0.216 135 A C 2.397 179.978 177.584 -0.005 0.000 1.181 135 A CA 1.843 53.897 52.037 0.028 0.000 0.620 135 A CB -1.463 17.553 19.000 0.027 0.000 0.819 135 A HN 0.695 nan 8.150 nan 0.000 0.442 136 G N -0.594 108.194 108.800 -0.021 0.000 2.418 136 G HA2 -0.093 3.866 3.960 -0.003 0.000 0.217 136 G HA3 -0.093 3.866 3.960 -0.003 0.000 0.217 136 G C 1.495 176.339 174.900 -0.093 0.000 1.158 136 G CA 1.215 46.285 45.100 -0.050 0.000 0.771 136 G HN 0.305 nan 8.290 nan 0.000 0.545 137 V N 1.499 121.338 119.914 -0.125 0.000 2.358 137 V HA -0.104 4.014 4.120 -0.003 0.000 0.246 137 V C 3.319 179.222 176.094 -0.317 0.000 1.047 137 V CA 1.934 64.061 62.300 -0.287 0.000 1.035 137 V CB -0.774 30.888 31.823 -0.268 0.000 0.658 137 V HN 0.470 nan 8.190 nan 0.000 0.452 138 A N 0.514 123.247 122.820 -0.145 0.000 1.908 138 A HA -0.242 4.077 4.320 -0.003 0.000 0.218 138 A C 2.059 179.605 177.584 -0.062 0.000 1.181 138 A CA 2.145 54.133 52.037 -0.081 0.000 0.627 138 A CB -0.671 18.355 19.000 0.045 0.000 0.818 138 A HN 0.591 nan 8.150 nan 0.000 0.445 139 N N 0.401 119.074 118.700 -0.046 0.000 2.188 139 N HA -0.073 4.665 4.740 -0.003 0.000 0.184 139 N C 1.855 177.366 175.510 0.001 0.000 1.018 139 N CA 1.534 54.578 53.050 -0.010 0.000 0.858 139 N CB -0.608 37.876 38.487 -0.005 0.000 0.989 139 N HN 0.474 nan 8.380 nan 0.000 0.426 140 A N 0.966 123.747 122.820 -0.064 0.000 1.902 140 A HA -0.023 4.295 4.320 -0.003 0.000 0.217 140 A C 2.305 179.917 177.584 0.046 0.000 1.181 140 A CA 0.886 52.908 52.037 -0.025 0.000 0.623 140 A CB -0.716 18.272 19.000 -0.019 0.000 0.818 140 A HN 0.216 nan 8.150 nan 0.000 0.443 141 L N -0.984 120.101 121.223 -0.230 0.000 2.275 141 L HA -0.097 4.241 4.340 -0.003 0.000 0.215 141 L C 2.682 179.572 176.870 0.034 0.000 1.119 141 L CA 0.827 55.469 54.840 -0.330 0.000 0.790 141 L CB -0.187 41.198 42.059 -1.124 0.000 0.919 141 L HN 0.426 nan 8.230 nan 0.000 0.443 142 A N -0.929 121.954 122.820 0.104 0.000 2.238 142 A HA -0.103 4.216 4.320 -0.003 0.000 0.210 142 A C 1.923 179.663 177.584 0.260 0.000 1.179 142 A CA 0.600 52.721 52.037 0.139 0.000 0.827 142 A CB -0.746 18.241 19.000 -0.021 0.000 0.856 142 A HN 0.646 nan 8.150 nan 0.000 0.488 143 H N -0.888 118.270 119.070 0.147 0.000 2.423 143 H HA 0.083 4.638 4.556 -0.003 0.000 0.297 143 H C 1.244 176.677 175.328 0.175 0.000 1.075 143 H CA 1.663 57.787 56.048 0.127 0.000 1.342 143 H CB 0.108 29.916 29.762 0.077 0.000 1.395 143 H HN 0.109 nan 8.280 nan 0.000 0.530 144 K N 0.621 120.828 120.400 -0.321 0.000 2.444 144 K HA 0.019 4.338 4.320 -0.003 0.000 0.193 144 K C -0.619 176.002 176.600 0.034 0.000 1.024 144 K CA -0.131 56.010 56.287 -0.244 0.000 1.077 144 K CB -0.169 32.163 32.500 -0.279 0.000 0.833 144 K HN 0.340 nan 8.250 nan 0.000 0.517 145 Y N 1.641 121.920 120.300 -0.035 0.000 2.497 145 Y HA -0.010 4.538 4.550 -0.003 0.000 0.334 145 Y C 1.156 177.054 175.900 -0.003 0.000 1.199 145 Y CA 0.176 58.246 58.100 -0.050 0.000 1.425 145 Y CB 0.358 38.809 38.460 -0.015 0.000 1.291 145 Y HN 0.281 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.134 119.070 0.106 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.088 56.048 0.067 0.000 1.023 146 H CB 0.000 29.774 29.762 0.020 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496