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 1qvg_1_S DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGQRNV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLESEDDSA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 K N 1.380 121.780 120.400 -0.000 0.000 2.367 2 K HA 0.186 4.506 4.320 0.000 0.000 0.194 2 K C -0.061 176.539 176.600 -0.001 0.000 1.027 2 K CA -0.292 55.995 56.287 -0.000 0.000 1.075 2 K CB 0.161 32.661 32.500 0.000 0.000 0.845 2 K HN 0.666 nan 8.250 nan 0.000 0.529 3 Q N 1.934 121.734 119.800 -0.001 0.000 2.293 3 Q HA 0.110 4.450 4.340 0.000 0.000 0.263 3 Q C -2.098 173.901 176.000 -0.001 0.000 1.002 3 Q CA -1.936 53.866 55.803 -0.001 0.000 0.910 3 Q CB 1.126 29.863 28.738 -0.001 0.000 1.185 3 Q HN -0.048 nan 8.270 nan 0.000 0.401 4 P HA -0.245 nan 4.420 nan 0.000 0.216 4 P C 0.425 177.724 177.300 -0.002 0.000 1.157 4 P CA 1.361 64.460 63.100 -0.002 0.000 0.880 4 P CB 0.305 32.004 31.700 -0.001 0.000 0.791 5 D N -0.771 119.627 120.400 -0.002 0.000 2.106 5 D HA -0.178 4.462 4.640 0.000 0.000 0.191 5 D C 1.861 178.160 176.300 -0.003 0.000 0.997 5 D CA 1.293 55.291 54.000 -0.002 0.000 0.834 5 D CB -0.438 40.361 40.800 -0.002 0.000 0.956 5 D HN 0.203 nan 8.370 nan 0.000 0.448 6 K N 0.056 120.455 120.400 -0.003 0.000 2.057 6 K HA -0.117 4.203 4.320 0.000 0.000 0.206 6 K C 2.192 178.789 176.600 -0.005 0.000 1.050 6 K CA 0.720 57.005 56.287 -0.003 0.000 0.935 6 K CB -0.035 32.464 32.500 -0.002 0.000 0.715 6 K HN 0.158 nan 8.250 nan 0.000 0.439 7 Q N 0.934 120.732 119.800 -0.005 0.000 1.985 7 Q HA -0.186 4.154 4.340 0.000 0.000 0.207 7 Q C 2.149 178.145 176.000 -0.008 0.000 0.996 7 Q CA 1.693 57.493 55.803 -0.006 0.000 0.851 7 Q CB -0.350 28.385 28.738 -0.005 0.000 0.921 7 Q HN 0.331 nan 8.270 nan 0.000 0.418 8 R N 0.669 121.165 120.500 -0.007 0.000 2.103 8 R HA -0.165 4.175 4.340 0.000 0.000 0.242 8 R C 2.410 178.705 176.300 -0.009 0.000 1.142 8 R CA 1.576 57.671 56.100 -0.007 0.000 0.960 8 R CB -0.343 29.954 30.300 -0.006 0.000 0.858 8 R HN 0.232 nan 8.270 nan 0.000 0.439 9 K N 1.214 121.610 120.400 -0.008 0.000 1.978 9 K HA -0.193 4.127 4.320 0.000 0.000 0.214 9 K C 2.284 178.878 176.600 -0.011 0.000 1.049 9 K CA 2.284 58.566 56.287 -0.008 0.000 0.939 9 K CB -0.204 32.292 32.500 -0.006 0.000 0.721 9 K HN 0.201 nan 8.250 nan 0.000 0.441 10 S N 0.484 116.178 115.700 -0.011 0.000 2.380 10 S HA -0.283 4.187 4.470 0.000 0.000 0.229 10 S C 2.063 176.650 174.600 -0.022 0.000 1.043 10 S CA 1.673 59.864 58.200 -0.015 0.000 1.038 10 S CB -0.608 62.584 63.200 -0.013 0.000 0.872 10 S HN 0.481 nan 8.310 nan 0.000 0.456 11 Q N 0.522 120.310 119.800 -0.021 0.000 2.119 11 Q HA 0.051 4.391 4.340 0.000 0.000 0.201 11 Q C 2.560 178.543 176.000 -0.027 0.000 0.972 11 Q CA 1.161 56.949 55.803 -0.025 0.000 0.847 11 Q CB -0.133 28.593 28.738 -0.020 0.000 0.903 11 Q HN 0.569 nan 8.270 nan 0.000 0.433 12 R N -0.012 120.475 120.500 -0.021 0.000 2.200 12 R HA 0.055 4.395 4.340 0.000 0.000 0.208 12 R C 1.270 177.558 176.300 -0.021 0.000 1.033 12 R CA 0.576 56.664 56.100 -0.020 0.000 1.000 12 R CB 0.335 30.627 30.300 -0.014 0.000 0.906 12 R HN 0.068 nan 8.270 nan 0.000 0.462 13 R N -0.285 120.203 120.500 -0.020 0.000 2.432 13 R HA 0.279 4.619 4.340 0.000 0.000 0.260 13 R C -0.177 176.109 176.300 -0.022 0.000 0.935 13 R CA -0.215 55.875 56.100 -0.017 0.000 1.080 13 R CB 1.192 31.485 30.300 -0.010 0.000 1.155 13 R HN -0.026 nan 8.270 nan 0.000 0.531 14 A N 3.154 125.952 122.820 -0.037 0.000 2.524 14 A HA 0.222 4.542 4.320 0.000 0.000 0.250 14 A C -2.095 175.453 177.584 -0.059 0.000 1.078 14 A CA -1.007 50.996 52.037 -0.057 0.000 0.761 14 A CB -0.100 18.850 19.000 -0.083 0.000 1.012 14 A HN -0.040 nan 8.150 nan 0.000 0.500 15 P HA 0.020 nan 4.420 nan 0.000 0.269 15 P C 1.242 178.528 177.300 -0.023 0.000 1.211 15 P CA -0.345 62.769 63.100 0.024 0.000 0.781 15 P CB 0.415 32.207 31.700 0.154 0.000 0.877 16 L N 1.249 122.481 121.223 0.016 0.000 1.991 16 L HA -0.312 4.028 4.340 0.000 0.000 0.221 16 L C 2.643 179.427 176.870 -0.143 0.000 1.079 16 L CA 2.097 56.903 54.840 -0.057 0.000 0.778 16 L CB -1.063 40.985 42.059 -0.018 0.000 0.893 16 L HN 0.683 nan 8.230 nan 0.000 0.437 17 H N -0.178 118.828 119.070 -0.107 0.000 2.457 17 H HA -0.179 4.377 4.556 0.000 0.000 0.297 17 H C 1.430 176.760 175.328 0.003 0.000 1.092 17 H CA 1.633 57.666 56.048 -0.024 0.000 1.309 17 H CB -0.520 29.291 29.762 0.082 0.000 1.382 17 H HN 0.522 nan 8.280 nan 0.000 0.535 18 E N 0.498 120.264 120.200 -0.722 0.000 2.494 18 E HA 0.054 4.404 4.350 0.000 0.000 0.193 18 E C 1.671 178.128 176.600 -0.237 0.000 1.074 18 E CA -0.230 55.874 56.400 -0.493 0.000 0.867 18 E CB 0.286 29.695 29.700 -0.485 0.000 0.924 18 E HN 0.500 nan 8.360 nan 0.000 0.502 19 R N -0.484 119.866 120.500 -0.251 0.000 2.265 19 R HA 0.068 4.408 4.340 0.000 0.000 0.194 19 R C 1.521 177.739 176.300 -0.137 0.000 0.931 19 R CA 0.074 56.063 56.100 -0.185 0.000 1.032 19 R CB 0.130 30.312 30.300 -0.197 0.000 0.980 19 R HN 0.273 nan 8.270 nan 0.000 0.497 20 H N 2.486 121.525 119.070 -0.051 0.000 2.319 20 H HA -0.155 4.401 4.556 0.000 0.000 0.297 20 H C 1.808 177.115 175.328 -0.035 0.000 1.097 20 H CA 1.821 57.849 56.048 -0.033 0.000 1.285 20 H CB -0.000 29.748 29.762 -0.022 0.000 1.368 20 H HN 0.254 nan 8.280 nan 0.000 0.495 21 K N 1.030 121.482 120.400 0.086 0.000 2.442 21 K HA -0.138 4.182 4.320 0.000 0.000 0.199 21 K C 1.608 178.214 176.600 0.009 0.000 1.044 21 K CA 1.281 57.588 56.287 0.032 0.000 0.941 21 K CB -0.091 32.413 32.500 0.008 0.000 0.759 21 K HN 0.361 nan 8.250 nan 0.000 0.472 22 Q N 0.930 120.728 119.800 -0.003 0.000 2.424 22 Q HA 0.017 4.357 4.340 0.000 0.000 0.204 22 Q C 0.920 176.918 176.000 -0.004 0.000 0.933 22 Q CA 0.593 56.389 55.803 -0.012 0.000 0.929 22 Q CB 0.762 29.482 28.738 -0.030 0.000 1.037 22 Q HN 0.352 nan 8.270 nan 0.000 0.511 23 V N -1.799 118.120 119.914 0.009 0.000 3.043 23 V HA 0.330 4.451 4.120 0.000 0.000 0.357 23 V C 0.111 176.214 176.094 0.015 0.000 1.372 23 V CA -0.479 61.829 62.300 0.013 0.000 1.214 23 V CB -0.320 31.515 31.823 0.020 0.000 1.224 23 V HN 0.065 nan 8.190 nan 0.000 0.507 24 R N 1.370 121.877 120.500 0.011 0.000 2.531 24 R HA 0.830 5.170 4.340 0.000 0.000 0.273 24 R C -0.050 176.251 176.300 0.002 0.000 1.070 24 R CA 0.461 56.565 56.100 0.006 0.000 1.112 24 R CB 1.606 31.909 30.300 0.005 0.000 1.049 24 R HN 0.567 nan 8.270 nan 0.000 0.508 25 A N 0.972 123.791 122.820 -0.002 0.000 2.498 25 A HA 0.394 4.714 4.320 0.000 0.000 0.298 25 A C -0.508 177.076 177.584 0.000 0.000 1.075 25 A CA -0.619 51.418 52.037 -0.000 0.000 0.714 25 A CB 1.904 20.903 19.000 -0.001 0.000 1.299 25 A HN 0.562 nan 8.150 nan 0.000 0.407 26 T N 1.041 115.598 114.554 0.004 0.000 2.926 26 T HA 0.460 4.810 4.350 0.000 0.000 0.307 26 T C -0.096 174.609 174.700 0.009 0.000 1.059 26 T CA 0.227 62.332 62.100 0.008 0.000 1.122 26 T CB -0.436 68.438 68.868 0.010 0.000 0.972 26 T HN 0.398 nan 8.240 nan 0.000 0.545 27 L N 3.795 125.026 121.223 0.013 0.000 2.343 27 L HA 0.411 4.751 4.340 0.000 0.000 0.275 27 L C 1.066 177.952 176.870 0.027 0.000 1.056 27 L CA -0.948 53.904 54.840 0.020 0.000 0.804 27 L CB 1.620 43.697 42.059 0.030 0.000 1.203 27 L HN 0.788 nan 8.230 nan 0.000 0.440 28 S N 1.287 117.004 115.700 0.029 0.000 2.569 28 S HA 0.083 4.553 4.470 0.000 0.000 0.274 28 S C 1.203 175.824 174.600 0.034 0.000 1.353 28 S CA -0.067 58.151 58.200 0.029 0.000 1.023 28 S CB 1.067 64.285 63.200 0.031 0.000 0.876 28 S HN 0.734 nan 8.310 nan 0.000 0.540 29 A N 1.446 124.282 122.820 0.027 0.000 1.883 29 A HA -0.156 4.164 4.320 0.000 0.000 0.217 29 A C 1.908 179.510 177.584 0.029 0.000 1.186 29 A CA 1.831 53.883 52.037 0.025 0.000 0.624 29 A CB -1.143 17.868 19.000 0.018 0.000 0.822 29 A HN 0.913 nan 8.150 nan 0.000 0.444 30 D N 0.071 120.489 120.400 0.030 0.000 2.106 30 D HA -0.164 4.476 4.640 0.000 0.000 0.191 30 D C 1.975 178.305 176.300 0.050 0.000 0.997 30 D CA 1.496 55.514 54.000 0.031 0.000 0.834 30 D CB -0.404 40.415 40.800 0.031 0.000 0.956 30 D HN 0.474 nan 8.370 nan 0.000 0.448 31 L N 0.441 121.713 121.223 0.081 0.000 2.093 31 L HA -0.109 4.231 4.340 0.000 0.000 0.208 31 L C 2.666 179.636 176.870 0.167 0.000 1.085 31 L CA 0.919 55.854 54.840 0.158 0.000 0.755 31 L CB -0.247 41.900 42.059 0.146 0.000 0.904 31 L HN -0.050 nan 8.230 nan 0.000 0.435 32 R N -0.117 120.441 120.500 0.096 0.000 2.081 32 R HA -0.217 4.123 4.340 0.000 0.000 0.235 32 R C 2.218 178.557 176.300 0.064 0.000 1.131 32 R CA 1.531 57.679 56.100 0.081 0.000 0.960 32 R CB -0.279 30.050 30.300 0.048 0.000 0.856 32 R HN 0.243 nan 8.270 nan 0.000 0.436 33 E N 1.282 121.505 120.200 0.038 0.000 2.051 33 E HA -0.214 4.136 4.350 0.000 0.000 0.192 33 E C 1.766 178.348 176.600 -0.030 0.000 0.991 33 E CA 1.566 57.969 56.400 0.005 0.000 0.799 33 E CB -0.055 29.643 29.700 -0.003 0.000 0.748 33 E HN 0.282 nan 8.360 nan 0.000 0.449 34 E N -1.631 118.538 120.200 -0.052 0.000 2.110 34 E HA -0.175 4.175 4.350 0.000 0.000 0.193 34 E C 0.990 177.337 176.600 -0.422 0.000 0.988 34 E CA 1.106 57.365 56.400 -0.235 0.000 0.804 34 E CB -0.004 29.536 29.700 -0.267 0.000 0.745 34 E HN 0.429 nan 8.360 nan 0.000 0.458 35 Y N -1.492 118.807 120.300 -0.001 0.000 2.481 35 Y HA 0.297 4.847 4.550 0.000 0.000 0.247 35 Y C 1.044 176.943 175.900 -0.002 0.000 1.151 35 Y CA 0.230 58.329 58.100 -0.002 0.000 1.238 35 Y CB 1.513 39.971 38.460 -0.003 0.000 1.179 35 Y HN 0.093 nan 8.280 nan 0.000 0.524 36 G N 1.394 110.255 108.800 0.102 0.000 2.272 36 G HA2 -0.252 3.708 3.960 0.000 0.000 0.280 36 G HA3 -0.252 3.708 3.960 0.000 0.000 0.280 36 G C -0.286 174.656 174.900 0.069 0.000 1.067 36 G CA 0.130 45.269 45.100 0.064 0.000 0.902 36 G HN 0.402 nan 8.290 nan 0.000 0.500 37 Q N -2.088 117.760 119.800 0.080 0.000 2.416 37 Q HA 0.563 4.903 4.340 0.000 0.000 0.281 37 Q C 0.906 176.933 176.000 0.045 0.000 1.067 37 Q CA -1.009 54.827 55.803 0.055 0.000 0.809 37 Q CB 1.570 30.338 28.738 0.051 0.000 1.418 37 Q HN 0.193 nan 8.270 nan 0.000 0.411 38 R N 0.762 121.279 120.500 0.028 0.000 2.223 38 R HA 0.100 4.440 4.340 0.000 0.000 0.198 38 R C -0.014 176.297 176.300 0.018 0.000 0.984 38 R CA 0.897 57.011 56.100 0.023 0.000 1.018 38 R CB 0.477 30.788 30.300 0.017 0.000 0.945 38 R HN 0.737 nan 8.270 nan 0.000 0.479 39 N N -1.622 117.085 118.700 0.011 0.000 3.106 39 N HA 0.269 5.009 4.740 0.000 0.000 0.253 39 N C -1.785 173.718 175.510 -0.012 0.000 1.506 39 N CA -0.861 52.190 53.050 0.001 0.000 0.876 39 N CB 1.999 40.487 38.487 0.002 0.000 1.452 39 N HN -0.117 nan 8.380 nan 0.000 0.542 40 V N -0.457 119.444 119.914 -0.021 0.000 3.206 40 V HA 0.445 4.565 4.120 0.000 0.000 0.305 40 V C -0.986 175.090 176.094 -0.029 0.000 1.257 40 V CA -0.959 61.317 62.300 -0.039 0.000 1.057 40 V CB 2.420 34.200 31.823 -0.072 0.000 1.075 40 V HN 0.792 nan 8.190 nan 0.000 0.443 41 R N 2.860 123.339 120.500 -0.035 0.000 2.325 41 R HA 0.412 4.752 4.340 0.000 0.000 0.323 41 R C -0.845 175.443 176.300 -0.020 0.000 1.177 41 R CA -0.294 55.796 56.100 -0.016 0.000 1.018 41 R CB 0.285 30.574 30.300 -0.018 0.000 1.070 41 R HN 0.630 nan 8.270 nan 0.000 0.495 42 V N 5.118 125.026 119.914 -0.011 0.000 2.726 42 V HA -0.151 3.969 4.120 0.000 0.000 0.304 42 V C 0.739 176.827 176.094 -0.010 0.000 1.115 42 V CA 0.841 63.133 62.300 -0.013 0.000 1.264 42 V CB -0.084 31.736 31.823 -0.004 0.000 0.867 42 V HN 0.826 nan 8.190 nan 0.000 0.498 43 N N 2.650 121.339 118.700 -0.019 0.000 2.457 43 N HA 0.512 5.252 4.740 0.000 0.000 0.290 43 N C 0.664 176.165 175.510 -0.014 0.000 1.232 43 N CA -0.207 52.832 53.050 -0.017 0.000 0.852 43 N CB 2.035 40.504 38.487 -0.030 0.000 1.313 43 N HN 0.674 nan 8.380 nan 0.000 0.522 44 A N 0.079 122.891 122.820 -0.014 0.000 2.250 44 A HA 0.130 4.450 4.320 0.000 0.000 0.208 44 A C 1.319 178.896 177.584 -0.012 0.000 1.254 44 A CA 1.055 53.084 52.037 -0.014 0.000 0.858 44 A CB -0.767 18.221 19.000 -0.019 0.000 0.820 44 A HN 0.744 nan 8.150 nan 0.000 0.484 45 G N -1.126 107.666 108.800 -0.014 0.000 2.739 45 G HA2 0.144 4.104 3.960 0.000 0.000 0.200 45 G HA3 0.144 4.104 3.960 0.000 0.000 0.200 45 G C 0.039 174.932 174.900 -0.011 0.000 1.069 45 G CA -0.012 45.081 45.100 -0.012 0.000 0.768 45 G HN 0.407 nan 8.290 nan 0.000 0.565 46 D N 1.201 121.591 120.400 -0.016 0.000 2.364 46 D HA 0.261 4.901 4.640 0.000 0.000 0.236 46 D C 0.089 176.386 176.300 -0.006 0.000 1.221 46 D CA 0.787 54.779 54.000 -0.015 0.000 0.891 46 D CB 0.598 41.385 40.800 -0.021 0.000 1.190 46 D HN -0.057 nan 8.370 nan 0.000 0.449 47 T N 0.194 114.747 114.554 -0.002 0.000 2.895 47 T HA 0.576 4.926 4.350 0.000 0.000 0.283 47 T C -0.319 174.383 174.700 0.003 0.000 1.014 47 T CA -0.574 61.528 62.100 0.003 0.000 1.037 47 T CB 1.621 70.494 68.868 0.008 0.000 1.006 47 T HN 0.060 nan 8.240 nan 0.000 0.468 48 V N 2.260 122.178 119.914 0.006 0.000 3.087 48 V HA 0.485 4.605 4.120 0.000 0.000 0.306 48 V C -1.393 174.708 176.094 0.012 0.000 1.187 48 V CA -1.043 61.260 62.300 0.006 0.000 0.999 48 V CB 2.534 34.358 31.823 0.002 0.000 1.049 48 V HN 1.011 nan 8.190 nan 0.000 0.431 49 E N 2.666 122.875 120.200 0.015 0.000 2.176 49 E HA 0.656 5.006 4.350 0.000 0.000 0.267 49 E C -1.288 175.327 176.600 0.025 0.000 0.893 49 E CA -0.747 55.666 56.400 0.022 0.000 0.761 49 E CB 2.071 31.784 29.700 0.023 0.000 1.133 49 E HN 0.291 nan 8.360 nan 0.000 0.409 50 V N 5.347 125.282 119.914 0.036 0.000 2.446 50 V HA -0.027 4.093 4.120 0.000 0.000 0.276 50 V C 0.945 177.068 176.094 0.048 0.000 1.030 50 V CA 0.213 62.541 62.300 0.046 0.000 1.033 50 V CB 0.159 32.032 31.823 0.084 0.000 0.993 50 V HN 0.808 nan 8.190 nan 0.000 0.477 51 L N 4.307 125.553 121.223 0.037 0.000 2.556 51 L HA 0.248 4.588 4.340 0.000 0.000 0.226 51 L C 2.005 178.895 176.870 0.034 0.000 1.089 51 L CA 0.249 55.108 54.840 0.032 0.000 0.864 51 L CB -0.085 41.988 42.059 0.023 0.000 1.067 51 L HN 0.548 nan 8.230 nan 0.000 0.477 52 R N -0.377 120.149 120.500 0.042 0.000 2.444 52 R HA 0.264 4.604 4.340 0.000 0.000 0.201 52 R C 1.064 177.398 176.300 0.057 0.000 0.861 52 R CA 0.636 56.760 56.100 0.041 0.000 1.034 52 R CB -0.168 30.150 30.300 0.031 0.000 1.347 52 R HN 0.189 nan 8.270 nan 0.000 0.659 53 G N 1.063 109.916 108.800 0.087 0.000 2.466 53 G HA2 -0.092 3.868 3.960 0.000 0.000 0.279 53 G HA3 -0.092 3.868 3.960 0.000 0.000 0.279 53 G C 0.271 175.244 174.900 0.121 0.000 1.410 53 G CA -0.059 45.117 45.100 0.127 0.000 1.065 53 G HN 0.014 nan 8.290 nan 0.000 0.547 54 D N -0.896 119.589 120.400 0.141 0.000 2.350 54 D HA -0.010 4.630 4.640 0.000 0.000 0.216 54 D C 1.602 177.794 176.300 -0.180 0.000 0.968 54 D CA 0.718 54.693 54.000 -0.042 0.000 0.894 54 D CB -0.007 40.718 40.800 -0.125 0.000 0.909 54 D HN 0.244 nan 8.370 nan 0.000 0.520 55 F N 0.497 120.442 119.950 -0.008 0.000 2.695 55 F HA 0.348 4.875 4.527 0.000 0.000 0.303 55 F C 1.184 176.981 175.800 -0.005 0.000 1.091 55 F CA -0.683 57.312 58.000 -0.008 0.000 1.300 55 F CB -0.381 38.612 39.000 -0.011 0.000 1.071 55 F HN -0.244 nan 8.300 nan 0.000 0.578 56 A N 0.512 123.416 122.820 0.140 0.000 2.584 56 A HA 0.351 4.671 4.320 0.000 0.000 0.239 56 A C 1.559 179.179 177.584 0.061 0.000 1.043 56 A CA 1.246 53.334 52.037 0.084 0.000 0.756 56 A CB -0.752 18.279 19.000 0.051 0.000 0.963 56 A HN 0.953 nan 8.150 nan 0.000 0.511 57 G N 1.648 110.481 108.800 0.055 0.000 2.397 57 G HA2 -0.189 3.771 3.960 0.000 0.000 0.211 57 G HA3 -0.189 3.771 3.960 0.000 0.000 0.211 57 G C 0.224 175.153 174.900 0.049 0.000 1.077 57 G CA 0.262 45.386 45.100 0.041 0.000 0.649 57 G HN 0.880 nan 8.290 nan 0.000 0.511 58 E N 1.280 121.524 120.200 0.074 0.000 2.404 58 E HA 0.501 4.851 4.350 0.000 0.000 0.261 58 E C -0.018 176.619 176.600 0.062 0.000 1.074 58 E CA 0.345 56.792 56.400 0.079 0.000 0.917 58 E CB 0.784 30.563 29.700 0.131 0.000 0.965 58 E HN 0.505 nan 8.360 nan 0.000 0.433 59 E N -0.511 119.718 120.200 0.048 0.000 2.336 59 E HA 0.664 5.014 4.350 0.000 0.000 0.267 59 E C -0.690 175.927 176.600 0.029 0.000 0.906 59 E CA -0.758 55.662 56.400 0.033 0.000 0.781 59 E CB 2.117 31.833 29.700 0.026 0.000 1.261 59 E HN 0.560 nan 8.360 nan 0.000 0.436 60 G N 0.874 109.685 108.800 0.018 0.000 2.451 60 G HA2 0.163 4.123 3.960 0.000 0.000 0.292 60 G HA3 0.163 4.123 3.960 0.000 0.000 0.292 60 G C -1.667 173.238 174.900 0.008 0.000 1.427 60 G CA -0.779 44.329 45.100 0.014 0.000 0.792 60 G HN 0.483 nan 8.290 nan 0.000 0.498 61 E N 0.060 120.265 120.200 0.008 0.000 2.227 61 E HA 0.462 4.812 4.350 0.000 0.000 0.282 61 E C -0.239 176.365 176.600 0.006 0.000 1.015 61 E CA -0.629 55.775 56.400 0.006 0.000 0.823 61 E CB 1.550 31.254 29.700 0.007 0.000 1.081 61 E HN 0.224 nan 8.360 nan 0.000 0.396 62 V N 7.075 126.992 119.914 0.004 0.000 2.409 62 V HA -0.071 4.049 4.120 0.000 0.000 0.270 62 V C 1.220 177.321 176.094 0.011 0.000 1.019 62 V CA 0.079 62.384 62.300 0.008 0.000 1.066 62 V CB 0.164 31.988 31.823 0.002 0.000 1.021 62 V HN 0.775 nan 8.190 nan 0.000 0.476 63 I N 3.490 124.076 120.570 0.027 0.000 2.716 63 I HA 0.112 4.282 4.170 0.000 0.000 0.259 63 I C 0.907 177.020 176.117 -0.007 0.000 1.172 63 I CA 0.885 62.200 61.300 0.024 0.000 1.478 63 I CB -0.815 37.216 38.000 0.052 0.000 1.104 63 I HN 0.740 nan 8.210 nan 0.000 0.439 64 N N -0.617 118.069 118.700 -0.022 0.000 2.504 64 N HA 0.418 5.158 4.740 0.000 0.000 0.268 64 N C -1.628 173.813 175.510 -0.114 0.000 1.184 64 N CA -0.280 52.693 53.050 -0.128 0.000 0.875 64 N CB 2.255 40.532 38.487 -0.350 0.000 1.630 64 N HN -0.265 nan 8.380 nan 0.000 0.486 65 V N 2.032 121.885 119.914 -0.102 0.000 2.447 65 V HA 0.367 4.487 4.120 0.000 0.000 0.292 65 V C -1.061 174.991 176.094 -0.070 0.000 1.021 65 V CA -0.814 61.450 62.300 -0.060 0.000 0.850 65 V CB 1.395 33.207 31.823 -0.018 0.000 1.005 65 V HN 0.694 nan 8.190 nan 0.000 0.426 66 D N 4.263 124.620 120.400 -0.071 0.000 2.317 66 D HA 0.343 4.983 4.640 0.000 0.000 0.234 66 D C 0.753 177.026 176.300 -0.045 0.000 1.112 66 D CA -0.288 53.675 54.000 -0.063 0.000 0.840 66 D CB 1.952 42.715 40.800 -0.061 0.000 1.078 66 D HN 0.427 nan 8.370 nan 0.000 0.486 67 L N 2.986 124.175 121.223 -0.057 0.000 2.240 67 L HA -0.051 4.289 4.340 0.000 0.000 0.211 67 L C 2.053 178.878 176.870 -0.075 0.000 1.106 67 L CA 0.419 55.209 54.840 -0.082 0.000 0.793 67 L CB -0.066 41.912 42.059 -0.135 0.000 0.927 67 L HN 0.510 nan 8.230 nan 0.000 0.446 68 D N 0.975 121.341 120.400 -0.057 0.000 2.084 68 D HA -0.184 4.456 4.640 0.000 0.000 0.196 68 D C 1.662 177.941 176.300 -0.034 0.000 0.985 68 D CA 1.300 55.273 54.000 -0.044 0.000 0.826 68 D CB 0.272 41.052 40.800 -0.034 0.000 0.978 68 D HN 0.219 nan 8.370 nan 0.000 0.456 69 K N -0.004 120.381 120.400 -0.025 0.000 2.444 69 K HA 0.277 4.597 4.320 0.000 0.000 0.193 69 K C 0.523 177.116 176.600 -0.013 0.000 1.024 69 K CA 0.448 56.727 56.287 -0.013 0.000 1.077 69 K CB 0.466 32.966 32.500 -0.000 0.000 0.833 69 K HN 0.181 nan 8.250 nan 0.000 0.517 70 A N 0.974 123.781 122.820 -0.022 0.000 2.466 70 A HA -0.149 4.171 4.320 0.000 0.000 0.295 70 A C -0.209 177.373 177.584 -0.003 0.000 1.465 70 A CA 0.525 52.551 52.037 -0.019 0.000 0.744 70 A CB -1.784 17.203 19.000 -0.022 0.000 1.098 70 A HN 0.084 nan 8.150 nan 0.000 0.402 71 V N 1.225 121.142 119.914 0.006 0.000 3.147 71 V HA 0.787 4.907 4.120 0.000 0.000 0.306 71 V C 0.089 176.211 176.094 0.047 0.000 1.209 71 V CA -0.159 62.157 62.300 0.026 0.000 1.023 71 V CB 2.404 34.251 31.823 0.040 0.000 1.059 71 V HN 1.123 nan 8.190 nan 0.000 0.435 72 I N -0.681 119.932 120.570 0.071 0.000 2.785 72 I HA 0.732 4.902 4.170 0.000 0.000 0.302 72 I C -1.212 175.032 176.117 0.212 0.000 1.069 72 I CA -0.768 60.591 61.300 0.097 0.000 1.045 72 I CB 2.425 40.447 38.000 0.037 0.000 1.236 72 I HN 0.554 nan 8.210 nan 0.000 0.429 73 H N 3.585 122.623 119.070 -0.052 0.000 2.519 73 H HA 0.604 5.160 4.556 0.000 0.000 0.316 73 H C -0.692 174.596 175.328 -0.066 0.000 1.065 73 H CA -0.726 55.282 56.048 -0.066 0.000 1.264 73 H CB 1.855 31.587 29.762 -0.051 0.000 1.413 73 H HN 0.394 nan 8.280 nan 0.000 0.465 74 V N 3.352 123.259 119.914 -0.011 0.000 2.435 74 V HA 0.096 4.216 4.120 0.000 0.000 0.290 74 V C 0.513 176.584 176.094 -0.038 0.000 1.030 74 V CA -0.998 61.286 62.300 -0.028 0.000 0.881 74 V CB 1.552 33.338 31.823 -0.062 0.000 0.983 74 V HN 0.782 nan 8.190 nan 0.000 0.445 75 E N 4.223 124.419 120.200 -0.007 0.000 2.558 75 E HA -0.047 4.303 4.350 0.000 0.000 0.255 75 E C 0.189 176.787 176.600 -0.003 0.000 0.968 75 E CA 0.616 57.016 56.400 -0.001 0.000 0.939 75 E CB 0.167 29.873 29.700 0.010 0.000 0.921 75 E HN 0.765 nan 8.360 nan 0.000 0.477 76 D N 1.676 122.076 120.400 0.001 0.000 2.876 76 D HA -0.158 4.482 4.640 0.000 0.000 0.196 76 D C -0.586 175.744 176.300 0.049 0.000 1.014 76 D CA 0.918 54.935 54.000 0.030 0.000 1.012 76 D CB -0.980 39.848 40.800 0.046 0.000 1.080 76 D HN 0.266 nan 8.370 nan 0.000 0.438 77 V N 2.247 122.119 119.914 -0.070 0.000 2.222 77 V HA 0.374 4.494 4.120 0.000 0.000 0.253 77 V C 0.941 176.831 176.094 -0.340 0.000 1.210 77 V CA 0.718 62.825 62.300 -0.322 0.000 1.079 77 V CB 0.640 32.115 31.823 -0.581 0.000 1.265 77 V HN 0.326 nan 8.190 nan 0.000 0.494 78 T N 1.859 116.397 114.554 -0.026 0.000 2.888 78 T HA 0.811 5.161 4.350 0.000 0.000 0.288 78 T C -0.780 174.001 174.700 0.136 0.000 1.063 78 T CA -0.860 61.234 62.100 -0.010 0.000 1.010 78 T CB 2.036 70.907 68.868 0.004 0.000 1.214 78 T HN 0.155 nan 8.240 nan 0.000 0.533 79 L N 0.767 122.027 121.223 0.061 0.000 2.346 79 L HA 0.598 4.938 4.340 0.000 0.000 0.274 79 L C -0.327 176.569 176.870 0.043 0.000 1.007 79 L CA -1.066 53.820 54.840 0.076 0.000 0.818 79 L CB 2.053 44.143 42.059 0.051 0.000 1.284 79 L HN 0.828 nan 8.230 nan 0.000 0.424 80 E N 3.650 123.874 120.200 0.041 0.000 2.052 80 E HA 0.169 4.519 4.350 0.000 0.000 0.283 80 E C -0.645 175.966 176.600 0.018 0.000 1.071 80 E CA -0.288 56.127 56.400 0.025 0.000 0.851 80 E CB 0.533 30.245 29.700 0.021 0.000 1.066 80 E HN 0.255 nan 8.360 nan 0.000 0.396 81 K N 2.437 122.845 120.400 0.014 0.000 2.156 81 K HA 0.089 4.409 4.320 0.000 0.000 0.242 81 K C 1.004 177.610 176.600 0.009 0.000 1.033 81 K CA 0.205 56.498 56.287 0.010 0.000 0.878 81 K CB 0.487 32.992 32.500 0.009 0.000 1.057 81 K HN 0.526 nan 8.250 nan 0.000 0.505 82 T N 1.119 115.678 114.554 0.007 0.000 2.777 82 T HA -0.150 4.200 4.350 0.000 0.000 0.266 82 T C 1.206 175.909 174.700 0.006 0.000 1.040 82 T CA 1.925 64.029 62.100 0.006 0.000 1.141 82 T CB -0.386 68.485 68.868 0.005 0.000 0.868 82 T HN 0.718 nan 8.240 nan 0.000 0.444 83 D N 0.681 121.085 120.400 0.006 0.000 2.378 83 D HA 0.182 4.822 4.640 0.000 0.000 0.222 83 D C 1.530 177.833 176.300 0.006 0.000 0.980 83 D CA 0.910 54.913 54.000 0.005 0.000 0.907 83 D CB -0.617 40.187 40.800 0.006 0.000 0.899 83 D HN 0.518 nan 8.370 nan 0.000 0.527 84 G N -0.206 108.598 108.800 0.007 0.000 2.238 84 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 84 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 84 G C 0.124 175.029 174.900 0.009 0.000 0.996 84 G CA 0.036 45.140 45.100 0.008 0.000 0.632 84 G HN 0.590 nan 8.290 nan 0.000 0.503 85 E N 0.887 121.092 120.200 0.009 0.000 2.438 85 E HA 0.402 4.752 4.350 0.000 0.000 0.261 85 E C -0.119 176.488 176.600 0.011 0.000 1.103 85 E CA 0.136 56.542 56.400 0.010 0.000 0.959 85 E CB 0.321 30.026 29.700 0.009 0.000 0.958 85 E HN 0.386 nan 8.360 nan 0.000 0.447 86 E N 2.114 122.321 120.200 0.012 0.000 2.191 86 E HA 0.353 4.703 4.350 0.000 0.000 0.263 86 E C -1.354 175.249 176.600 0.006 0.000 0.881 86 E CA -0.855 55.553 56.400 0.013 0.000 0.757 86 E CB 1.486 31.196 29.700 0.017 0.000 1.147 86 E HN 0.362 nan 8.360 nan 0.000 0.414 87 V N 1.655 121.567 119.914 -0.004 0.000 2.914 87 V HA 0.721 4.841 4.120 0.000 0.000 0.314 87 V C -2.563 173.487 176.094 -0.073 0.000 1.084 87 V CA -2.632 59.653 62.300 -0.024 0.000 0.963 87 V CB 1.491 33.303 31.823 -0.018 0.000 1.025 87 V HN 0.579 nan 8.190 nan 0.000 0.432 88 P HA 0.183 nan 4.420 nan 0.000 0.268 88 P C -0.940 176.149 177.300 -0.351 0.000 1.205 88 P CA -0.102 62.807 63.100 -0.318 0.000 0.771 88 P CB 0.849 32.203 31.700 -0.576 0.000 0.858 89 R N 4.940 125.222 120.500 -0.362 0.000 2.280 89 R HA 0.420 4.760 4.340 0.000 0.000 0.326 89 R C -2.484 173.618 176.300 -0.330 0.000 1.080 89 R CA -2.830 53.093 56.100 -0.295 0.000 1.002 89 R CB -1.072 29.054 30.300 -0.290 0.000 1.136 89 R HN 0.286 nan 8.270 nan 0.000 0.509 90 P HA -0.100 nan 4.420 nan 0.000 0.267 90 P C -0.844 176.385 177.300 -0.119 0.000 1.175 90 P CA 0.527 63.535 63.100 -0.152 0.000 0.763 90 P CB 0.434 32.106 31.700 -0.047 0.000 0.795 91 L N 1.545 122.727 121.223 -0.067 0.000 2.409 91 L HA 0.402 4.742 4.340 0.000 0.000 0.262 91 L C -0.059 176.800 176.870 -0.018 0.000 0.992 91 L CA -0.878 53.928 54.840 -0.058 0.000 0.817 91 L CB 2.239 44.248 42.059 -0.083 0.000 1.350 91 L HN 0.273 nan 8.230 nan 0.000 0.411 92 D N 0.888 121.281 120.400 -0.012 0.000 2.280 92 D HA 0.068 4.708 4.640 0.000 0.000 0.243 92 D C 1.287 177.587 176.300 -0.001 0.000 1.129 92 D CA -0.037 53.961 54.000 -0.003 0.000 0.848 92 D CB 1.911 42.711 40.800 0.000 0.000 1.107 92 D HN 0.747 nan 8.370 nan 0.000 0.471 93 T N 0.662 115.216 114.554 0.000 0.000 2.751 93 T HA -0.274 4.076 4.350 0.000 0.000 0.268 93 T C 1.813 176.514 174.700 0.003 0.000 1.045 93 T CA 1.842 63.943 62.100 0.001 0.000 1.142 93 T CB -0.214 68.655 68.868 0.003 0.000 0.851 93 T HN 0.256 nan 8.240 nan 0.000 0.474 94 S N 1.755 117.457 115.700 0.003 0.000 2.469 94 S HA -0.063 4.407 4.470 0.000 0.000 0.238 94 S C 1.272 175.877 174.600 0.008 0.000 0.998 94 S CA 0.907 59.109 58.200 0.005 0.000 0.957 94 S CB -0.621 62.581 63.200 0.004 0.000 0.764 94 S HN 0.677 nan 8.310 nan 0.000 0.514 95 N N 0.660 119.366 118.700 0.008 0.000 2.275 95 N HA 0.255 4.995 4.740 0.000 0.000 0.236 95 N C -0.821 174.698 175.510 0.014 0.000 1.154 95 N CA 0.041 53.099 53.050 0.014 0.000 0.866 95 N CB 1.201 39.699 38.487 0.019 0.000 1.093 95 N HN 0.164 nan 8.380 nan 0.000 0.515 96 V N 0.531 120.451 119.914 0.009 0.000 2.914 96 V HA 0.471 4.591 4.120 0.000 0.000 0.314 96 V C -0.376 175.723 176.094 0.009 0.000 1.084 96 V CA -0.915 61.390 62.300 0.008 0.000 0.963 96 V CB 3.378 35.203 31.823 0.002 0.000 1.025 96 V HN 0.052 nan 8.190 nan 0.000 0.432 97 R N 2.500 123.006 120.500 0.010 0.000 2.532 97 R HA 0.636 4.976 4.340 0.000 0.000 0.297 97 R C -1.737 174.568 176.300 0.008 0.000 0.984 97 R CA -0.445 55.661 56.100 0.010 0.000 0.884 97 R CB 1.998 32.306 30.300 0.014 0.000 1.182 97 R HN 0.522 nan 8.270 nan 0.000 0.442 98 V N 4.091 124.008 119.914 0.005 0.000 2.555 98 V HA 0.107 4.227 4.120 0.000 0.000 0.286 98 V C 1.355 177.455 176.094 0.009 0.000 1.044 98 V CA 0.291 62.592 62.300 0.001 0.000 1.026 98 V CB 1.168 32.986 31.823 -0.010 0.000 0.981 98 V HN 1.029 nan 8.190 nan 0.000 0.480 99 T N -1.027 113.534 114.554 0.011 0.000 2.959 99 T HA 0.195 4.545 4.350 0.000 0.000 0.254 99 T C 0.221 174.933 174.700 0.022 0.000 1.003 99 T CA 0.040 62.151 62.100 0.019 0.000 0.950 99 T CB 0.496 69.375 68.868 0.018 0.000 1.090 99 T HN 0.619 nan 8.240 nan 0.000 0.503 100 D N 0.211 120.619 120.400 0.013 0.000 2.756 100 D HA 0.485 5.125 4.640 0.000 0.000 0.226 100 D C -1.365 174.934 176.300 -0.003 0.000 1.186 100 D CA -0.527 53.481 54.000 0.014 0.000 0.845 100 D CB 2.487 43.295 40.800 0.014 0.000 1.610 100 D HN 0.205 nan 8.370 nan 0.000 0.465 101 L N 1.628 122.846 121.223 -0.008 0.000 2.342 101 L HA 0.386 4.726 4.340 0.000 0.000 0.271 101 L C -0.054 176.800 176.870 -0.027 0.000 1.008 101 L CA -0.933 53.883 54.840 -0.039 0.000 0.818 101 L CB 2.029 44.030 42.059 -0.096 0.000 1.296 101 L HN 0.306 nan 8.230 nan 0.000 0.427 102 D N 3.038 123.417 120.400 -0.034 0.000 2.412 102 D HA 0.274 4.914 4.640 0.000 0.000 0.224 102 D C -0.142 176.138 176.300 -0.035 0.000 1.093 102 D CA -0.181 53.804 54.000 -0.024 0.000 0.850 102 D CB 1.227 42.015 40.800 -0.020 0.000 1.046 102 D HN 0.408 nan 8.370 nan 0.000 0.507 103 L N 3.468 124.677 121.223 -0.024 0.000 2.984 103 L HA 0.240 4.580 4.340 0.000 0.000 0.246 103 L C 1.519 178.381 176.870 -0.013 0.000 1.268 103 L CA -0.198 54.625 54.840 -0.027 0.000 1.054 103 L CB 0.201 42.251 42.059 -0.015 0.000 1.393 103 L HN 0.282 nan 8.230 nan 0.000 0.532 104 E N 0.233 120.425 120.200 -0.013 0.000 2.510 104 E HA -0.132 4.218 4.350 0.000 0.000 0.202 104 E C 0.286 176.880 176.600 -0.010 0.000 1.072 104 E CA 0.450 56.846 56.400 -0.008 0.000 0.883 104 E CB 0.167 29.863 29.700 -0.008 0.000 0.818 104 E HN 0.325 nan 8.360 nan 0.000 0.548 105 D N 0.432 120.822 120.400 -0.017 0.000 2.329 105 D HA 0.039 4.679 4.640 0.000 0.000 0.232 105 D C 0.469 176.760 176.300 -0.015 0.000 1.088 105 D CA -0.108 53.881 54.000 -0.019 0.000 0.835 105 D CB 1.028 41.810 40.800 -0.029 0.000 1.078 105 D HN -0.048 nan 8.370 nan 0.000 0.495 106 E N 2.691 122.886 120.200 -0.008 0.000 2.070 106 E HA -0.229 4.121 4.350 0.000 0.000 0.197 106 E C 1.515 178.112 176.600 -0.006 0.000 1.004 106 E CA 1.312 57.710 56.400 -0.003 0.000 0.805 106 E CB 0.249 29.948 29.700 -0.001 0.000 0.744 106 E HN 0.495 nan 8.360 nan 0.000 0.451 107 K N 0.621 121.013 120.400 -0.013 0.000 2.009 107 K HA -0.190 4.130 4.320 0.000 0.000 0.210 107 K C 2.347 178.930 176.600 -0.028 0.000 1.049 107 K CA 1.200 57.476 56.287 -0.019 0.000 0.929 107 K CB -0.252 32.234 32.500 -0.024 0.000 0.714 107 K HN 0.026 nan 8.250 nan 0.000 0.440 108 R N 1.560 122.037 120.500 -0.039 0.000 2.083 108 R HA -0.201 4.139 4.340 0.000 0.000 0.237 108 R C 2.291 178.557 176.300 -0.058 0.000 1.137 108 R CA 1.896 57.961 56.100 -0.059 0.000 0.951 108 R CB -0.113 30.145 30.300 -0.070 0.000 0.851 108 R HN 0.294 nan 8.270 nan 0.000 0.434 109 E N -0.206 119.972 120.200 -0.036 0.000 2.110 109 E HA -0.203 4.147 4.350 0.000 0.000 0.193 109 E C 1.725 178.344 176.600 0.031 0.000 0.988 109 E CA 1.169 57.566 56.400 -0.006 0.000 0.804 109 E CB -0.101 29.614 29.700 0.026 0.000 0.745 109 E HN 0.456 nan 8.360 nan 0.000 0.458 110 A N 1.591 124.422 122.820 0.017 0.000 1.834 110 A HA -0.238 4.082 4.320 0.000 0.000 0.216 110 A C 2.208 179.808 177.584 0.026 0.000 1.203 110 A CA 1.871 53.923 52.037 0.024 0.000 0.621 110 A CB -0.741 18.265 19.000 0.010 0.000 0.841 110 A HN 0.232 nan 8.150 nan 0.000 0.446 111 R N -0.924 119.578 120.500 0.003 0.000 2.113 111 R HA -0.182 4.158 4.340 0.000 0.000 0.244 111 R C 2.204 178.511 176.300 0.012 0.000 1.142 111 R CA 1.741 57.840 56.100 -0.002 0.000 0.953 111 R CB -0.689 29.595 30.300 -0.027 0.000 0.860 111 R HN 0.567 nan 8.270 nan 0.000 0.438 112 L N 0.442 121.661 121.223 -0.007 0.000 2.042 112 L HA -0.250 4.090 4.340 0.000 0.000 0.210 112 L C 2.261 179.260 176.870 0.216 0.000 1.076 112 L CA 1.625 56.462 54.840 -0.005 0.000 0.749 112 L CB -0.195 41.719 42.059 -0.241 0.000 0.893 112 L HN 0.298 nan 8.230 nan 0.000 0.432 113 E N -0.571 119.764 120.200 0.224 0.000 2.033 113 E HA -0.085 4.265 4.350 0.000 0.000 0.189 113 E C 1.038 177.700 176.600 0.103 0.000 0.979 113 E CA 0.627 57.150 56.400 0.206 0.000 0.802 113 E CB 0.058 29.845 29.700 0.145 0.000 0.763 113 E HN 0.463 nan 8.360 nan 0.000 0.449 114 S N 1.180 116.920 115.700 0.068 0.000 2.542 114 S HA -0.158 4.312 4.470 0.000 0.000 0.287 114 S C 0.803 175.428 174.600 0.042 0.000 1.315 114 S CA 0.567 58.792 58.200 0.041 0.000 1.037 114 S CB 0.653 63.870 63.200 0.028 0.000 0.822 114 S HN 0.399 nan 8.310 nan 0.000 0.513 115 E N 0.023 120.241 120.200 0.029 0.000 2.474 115 E HA 0.109 4.459 4.350 0.000 0.000 0.195 115 E C 0.129 176.741 176.600 0.020 0.000 1.039 115 E CA -0.036 56.380 56.400 0.026 0.000 0.881 115 E CB 0.052 29.763 29.700 0.018 0.000 0.970 115 E HN 0.664 nan 8.360 nan 0.000 0.486 116 D N 0.532 120.942 120.400 0.018 0.000 2.349 116 D HA 0.089 4.729 4.640 0.000 0.000 0.214 116 D C -0.313 175.994 176.300 0.013 0.000 1.063 116 D CA 0.383 54.391 54.000 0.014 0.000 0.847 116 D CB 0.490 41.296 40.800 0.011 0.000 0.933 116 D HN 0.156 nan 8.370 nan 0.000 0.513 117 D N -0.072 120.337 120.400 0.015 0.000 2.661 117 D HA 0.213 4.853 4.640 0.000 0.000 0.228 117 D C -0.995 175.311 176.300 0.010 0.000 1.183 117 D CA -0.353 53.653 54.000 0.010 0.000 0.844 117 D CB 2.420 43.224 40.800 0.006 0.000 1.555 117 D HN -0.091 nan 8.370 nan 0.000 0.453 118 S N 0.297 115.999 115.700 0.002 0.000 2.566 118 S HA 0.938 5.408 4.470 0.000 0.000 0.298 118 S C -0.467 174.119 174.600 -0.024 0.000 1.083 118 S CA -0.706 57.492 58.200 -0.004 0.000 0.978 118 S CB 2.062 65.262 63.200 0.000 0.000 1.073 118 S HN 0.599 nan 8.310 nan 0.000 0.491 119 A N 0.000 122.795 122.820 -0.042 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 119 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486