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 3ccv_1_T 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 1.860 122.260 120.400 -0.000 0.000 2.361 2 K HA 0.203 4.523 4.320 0.000 0.000 0.196 2 K C 0.199 176.799 176.600 -0.001 0.000 1.039 2 K CA 0.035 56.321 56.287 -0.000 0.000 1.001 2 K CB -0.137 32.363 32.500 0.000 0.000 0.795 2 K HN 0.591 nan 8.250 nan 0.000 0.495 3 Q N 1.915 121.715 119.800 -0.001 0.000 2.286 3 Q HA 0.067 4.407 4.340 0.000 0.000 0.267 3 Q C -2.002 173.997 176.000 -0.001 0.000 1.028 3 Q CA -1.728 54.075 55.803 -0.001 0.000 0.901 3 Q CB 0.992 29.730 28.738 -0.001 0.000 1.183 3 Q HN 0.018 nan 8.270 nan 0.000 0.392 4 P HA -0.219 nan 4.420 nan 0.000 0.215 4 P C 0.262 177.561 177.300 -0.002 0.000 1.157 4 P CA 1.280 64.379 63.100 -0.002 0.000 0.874 4 P CB 0.317 32.016 31.700 -0.001 0.000 0.790 5 D N -0.819 119.580 120.400 -0.002 0.000 2.123 5 D HA -0.148 4.492 4.640 0.000 0.000 0.196 5 D C 1.866 178.164 176.300 -0.003 0.000 0.992 5 D CA 1.184 55.183 54.000 -0.002 0.000 0.833 5 D CB -0.376 40.423 40.800 -0.002 0.000 0.954 5 D HN 0.182 nan 8.370 nan 0.000 0.455 6 K N 0.018 120.416 120.400 -0.003 0.000 2.103 6 K HA -0.080 4.240 4.320 0.000 0.000 0.204 6 K C 2.135 178.732 176.600 -0.005 0.000 1.052 6 K CA 0.629 56.914 56.287 -0.003 0.000 0.945 6 K CB 0.049 32.548 32.500 -0.003 0.000 0.722 6 K HN 0.141 nan 8.250 nan 0.000 0.443 7 Q N 0.877 120.674 119.800 -0.005 0.000 2.002 7 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 7 Q C 2.137 178.132 176.000 -0.008 0.000 0.988 7 Q CA 1.581 57.380 55.803 -0.006 0.000 0.843 7 Q CB -0.282 28.453 28.738 -0.005 0.000 0.908 7 Q HN 0.300 nan 8.270 nan 0.000 0.420 8 R N 0.660 121.156 120.500 -0.006 0.000 2.091 8 R HA -0.155 4.185 4.340 0.000 0.000 0.238 8 R C 2.388 178.683 176.300 -0.009 0.000 1.136 8 R CA 1.546 57.642 56.100 -0.007 0.000 0.959 8 R CB -0.286 30.011 30.300 -0.005 0.000 0.856 8 R HN 0.197 nan 8.270 nan 0.000 0.437 9 K N 1.075 121.470 120.400 -0.008 0.000 2.009 9 K HA -0.162 4.158 4.320 0.000 0.000 0.210 9 K C 2.181 178.774 176.600 -0.011 0.000 1.049 9 K CA 2.091 58.373 56.287 -0.008 0.000 0.929 9 K CB -0.121 32.376 32.500 -0.006 0.000 0.714 9 K HN 0.195 nan 8.250 nan 0.000 0.440 10 S N 0.158 115.851 115.700 -0.011 0.000 2.442 10 S HA -0.190 4.280 4.470 0.000 0.000 0.236 10 S C 1.866 176.453 174.600 -0.022 0.000 1.007 10 S CA 1.142 59.333 58.200 -0.015 0.000 0.965 10 S CB -0.269 62.922 63.200 -0.014 0.000 0.773 10 S HN 0.459 nan 8.310 nan 0.000 0.504 11 Q N 0.652 120.440 119.800 -0.021 0.000 2.123 11 Q HA 0.169 4.509 4.340 0.000 0.000 0.196 11 Q C 2.467 178.451 176.000 -0.028 0.000 0.958 11 Q CA 0.697 56.484 55.803 -0.026 0.000 0.841 11 Q CB -0.126 28.600 28.738 -0.021 0.000 0.915 11 Q HN 0.518 nan 8.270 nan 0.000 0.455 12 R N 0.472 120.959 120.500 -0.021 0.000 2.189 12 R HA 0.011 4.351 4.340 0.000 0.000 0.218 12 R C 1.355 177.642 176.300 -0.022 0.000 1.074 12 R CA 0.776 56.864 56.100 -0.020 0.000 0.991 12 R CB 0.203 30.494 30.300 -0.014 0.000 0.883 12 R HN 0.097 nan 8.270 nan 0.000 0.457 13 R N -0.308 120.179 120.500 -0.021 0.000 2.472 13 R HA 0.271 4.611 4.340 0.000 0.000 0.279 13 R C -0.156 176.130 176.300 -0.024 0.000 0.953 13 R CA -0.231 55.857 56.100 -0.019 0.000 1.088 13 R CB 1.173 31.466 30.300 -0.012 0.000 1.197 13 R HN -0.015 nan 8.270 nan 0.000 0.536 14 A N 2.873 125.670 122.820 -0.037 0.000 2.477 14 A HA 0.280 4.600 4.320 0.000 0.000 0.246 14 A C -2.134 175.416 177.584 -0.057 0.000 1.078 14 A CA -1.024 50.980 52.037 -0.054 0.000 0.770 14 A CB -0.003 18.950 19.000 -0.079 0.000 1.011 14 A HN -0.059 nan 8.150 nan 0.000 0.494 15 P HA 0.081 nan 4.420 nan 0.000 0.270 15 P C 1.131 178.410 177.300 -0.035 0.000 1.223 15 P CA -0.371 62.736 63.100 0.011 0.000 0.785 15 P CB 0.432 32.210 31.700 0.130 0.000 0.923 16 L N 1.506 122.733 121.223 0.007 0.000 1.991 16 L HA -0.297 4.043 4.340 0.000 0.000 0.221 16 L C 2.556 179.338 176.870 -0.146 0.000 1.079 16 L CA 1.963 56.763 54.840 -0.068 0.000 0.778 16 L CB -1.047 40.994 42.059 -0.030 0.000 0.893 16 L HN 0.683 nan 8.230 nan 0.000 0.437 17 H N -0.319 118.700 119.070 -0.085 0.000 2.489 17 H HA -0.147 4.409 4.556 0.000 0.000 0.293 17 H C 1.422 176.791 175.328 0.068 0.000 1.066 17 H CA 1.476 57.546 56.048 0.037 0.000 1.305 17 H CB -0.374 29.451 29.762 0.106 0.000 1.386 17 H HN 0.533 nan 8.280 nan 0.000 0.551 18 E N 0.521 120.364 120.200 -0.595 0.000 2.479 18 E HA 0.081 4.431 4.350 0.000 0.000 0.193 18 E C 1.675 178.149 176.600 -0.209 0.000 1.049 18 E CA -0.236 55.908 56.400 -0.428 0.000 0.870 18 E CB 0.341 29.777 29.700 -0.441 0.000 0.944 18 E HN 0.498 nan 8.360 nan 0.000 0.492 19 R N -0.210 120.153 120.500 -0.228 0.000 2.300 19 R HA 0.075 4.415 4.340 0.000 0.000 0.199 19 R C 1.478 177.691 176.300 -0.145 0.000 0.920 19 R CA 0.108 56.102 56.100 -0.176 0.000 1.046 19 R CB 0.131 30.320 30.300 -0.186 0.000 0.984 19 R HN 0.238 nan 8.270 nan 0.000 0.493 20 H N 2.157 121.194 119.070 -0.055 0.000 2.387 20 H HA -0.114 4.442 4.556 0.000 0.000 0.299 20 H C 1.692 176.997 175.328 -0.038 0.000 1.090 20 H CA 1.502 57.528 56.048 -0.037 0.000 1.332 20 H CB 0.166 29.913 29.762 -0.025 0.000 1.386 20 H HN 0.271 nan 8.280 nan 0.000 0.516 21 K N 0.994 121.438 120.400 0.072 0.000 2.504 21 K HA -0.069 4.251 4.320 0.000 0.000 0.195 21 K C 1.390 177.992 176.600 0.005 0.000 1.036 21 K CA 0.888 57.191 56.287 0.027 0.000 0.984 21 K CB 0.032 32.535 32.500 0.006 0.000 0.788 21 K HN 0.312 nan 8.250 nan 0.000 0.488 22 Q N 1.028 120.823 119.800 -0.008 0.000 2.360 22 Q HA 0.032 4.372 4.340 0.000 0.000 0.202 22 Q C 0.841 176.836 176.000 -0.009 0.000 0.915 22 Q CA 0.444 56.237 55.803 -0.016 0.000 0.943 22 Q CB 0.862 29.580 28.738 -0.033 0.000 1.064 22 Q HN 0.353 nan 8.270 nan 0.000 0.511 23 V N -2.609 117.307 119.914 0.004 0.000 2.988 23 V HA 0.350 4.470 4.120 0.000 0.000 0.356 23 V C 0.013 176.115 176.094 0.012 0.000 1.380 23 V CA -0.598 61.706 62.300 0.007 0.000 1.184 23 V CB -0.127 31.702 31.823 0.009 0.000 1.204 23 V HN 0.053 nan 8.190 nan 0.000 0.530 24 R N 1.569 122.075 120.500 0.010 0.000 2.410 24 R HA 0.829 5.169 4.340 0.000 0.000 0.288 24 R C -0.048 176.254 176.300 0.004 0.000 1.051 24 R CA 0.512 56.616 56.100 0.006 0.000 1.021 24 R CB 1.721 32.024 30.300 0.005 0.000 1.032 24 R HN 0.569 nan 8.270 nan 0.000 0.481 25 A N 1.570 124.391 122.820 0.001 0.000 2.454 25 A HA 0.418 4.738 4.320 0.000 0.000 0.302 25 A C -0.361 177.226 177.584 0.004 0.000 1.079 25 A CA -0.623 51.417 52.037 0.004 0.000 0.731 25 A CB 1.892 20.895 19.000 0.004 0.000 1.299 25 A HN 0.567 nan 8.150 nan 0.000 0.413 26 T N 1.114 115.673 114.554 0.009 0.000 2.926 26 T HA 0.436 4.786 4.350 0.000 0.000 0.307 26 T C 0.087 174.796 174.700 0.014 0.000 1.059 26 T CA 0.231 62.338 62.100 0.012 0.000 1.122 26 T CB -0.410 68.466 68.868 0.014 0.000 0.972 26 T HN 0.393 nan 8.240 nan 0.000 0.545 27 L N 3.277 124.512 121.223 0.020 0.000 2.379 27 L HA 0.413 4.753 4.340 0.000 0.000 0.269 27 L C 1.149 178.038 176.870 0.033 0.000 1.084 27 L CA -0.870 53.988 54.840 0.029 0.000 0.802 27 L CB 1.406 43.491 42.059 0.044 0.000 1.175 27 L HN 0.766 nan 8.230 nan 0.000 0.448 28 S N 0.891 116.614 115.700 0.038 0.000 2.606 28 S HA 0.218 4.688 4.470 0.000 0.000 0.257 28 S C 1.133 175.755 174.600 0.036 0.000 1.327 28 S CA -0.108 58.112 58.200 0.034 0.000 0.984 28 S CB 1.124 64.344 63.200 0.034 0.000 0.941 28 S HN 0.707 nan 8.310 nan 0.000 0.576 29 A N 0.977 123.813 122.820 0.027 0.000 1.883 29 A HA -0.144 4.176 4.320 0.000 0.000 0.217 29 A C 1.831 179.429 177.584 0.024 0.000 1.186 29 A CA 1.932 53.983 52.037 0.023 0.000 0.624 29 A CB -1.307 17.702 19.000 0.016 0.000 0.822 29 A HN 0.880 nan 8.150 nan 0.000 0.444 30 D N 0.029 120.443 120.400 0.024 0.000 2.097 30 D HA -0.124 4.516 4.640 0.000 0.000 0.195 30 D C 1.951 178.270 176.300 0.031 0.000 0.989 30 D CA 1.167 55.177 54.000 0.018 0.000 0.827 30 D CB -0.406 40.404 40.800 0.017 0.000 0.966 30 D HN 0.466 nan 8.370 nan 0.000 0.456 31 L N 0.310 121.578 121.223 0.074 0.000 2.093 31 L HA -0.080 4.260 4.340 0.000 0.000 0.208 31 L C 2.605 179.576 176.870 0.170 0.000 1.085 31 L CA 0.868 55.806 54.840 0.162 0.000 0.755 31 L CB -0.190 41.972 42.059 0.172 0.000 0.904 31 L HN -0.054 nan 8.230 nan 0.000 0.435 32 R N -0.118 120.440 120.500 0.096 0.000 2.081 32 R HA -0.207 4.133 4.340 0.000 0.000 0.235 32 R C 2.233 178.566 176.300 0.055 0.000 1.131 32 R CA 1.527 57.674 56.100 0.078 0.000 0.960 32 R CB -0.200 30.128 30.300 0.047 0.000 0.856 32 R HN 0.238 nan 8.270 nan 0.000 0.436 33 E N 1.260 121.475 120.200 0.025 0.000 2.047 33 E HA -0.214 4.136 4.350 0.000 0.000 0.191 33 E C 1.750 178.319 176.600 -0.051 0.000 0.987 33 E CA 1.616 58.011 56.400 -0.008 0.000 0.799 33 E CB -0.046 29.645 29.700 -0.015 0.000 0.752 33 E HN 0.324 nan 8.360 nan 0.000 0.449 34 E N -1.545 118.595 120.200 -0.101 0.000 2.106 34 E HA -0.170 4.180 4.350 0.000 0.000 0.192 34 E C 1.000 177.341 176.600 -0.431 0.000 0.984 34 E CA 1.052 57.269 56.400 -0.305 0.000 0.806 34 E CB -0.068 29.361 29.700 -0.452 0.000 0.750 34 E HN 0.470 nan 8.360 nan 0.000 0.458 35 Y N -1.390 118.910 120.300 -0.001 0.000 2.481 35 Y HA 0.315 4.865 4.550 0.000 0.000 0.247 35 Y C 1.177 177.077 175.900 -0.001 0.000 1.151 35 Y CA 0.083 58.182 58.100 -0.001 0.000 1.238 35 Y CB 1.504 39.963 38.460 -0.002 0.000 1.179 35 Y HN 0.150 nan 8.280 nan 0.000 0.524 36 G N 1.231 110.095 108.800 0.106 0.000 2.221 36 G HA2 -0.266 3.694 3.960 0.000 0.000 0.265 36 G HA3 -0.266 3.694 3.960 0.000 0.000 0.265 36 G C -0.191 174.750 174.900 0.069 0.000 1.041 36 G CA 0.166 45.306 45.100 0.067 0.000 0.807 36 G HN 0.418 nan 8.290 nan 0.000 0.502 37 Q N -2.085 117.765 119.800 0.084 0.000 2.433 37 Q HA 0.622 4.962 4.340 0.000 0.000 0.279 37 Q C 1.009 177.037 176.000 0.047 0.000 1.105 37 Q CA -0.973 54.863 55.803 0.056 0.000 0.815 37 Q CB 1.579 30.347 28.738 0.049 0.000 1.403 37 Q HN 0.199 nan 8.270 nan 0.000 0.435 38 R N 0.568 121.086 120.500 0.030 0.000 2.206 38 R HA 0.103 4.443 4.340 0.000 0.000 0.198 38 R C 0.016 176.328 176.300 0.020 0.000 0.986 38 R CA 0.795 56.910 56.100 0.025 0.000 1.029 38 R CB 0.518 30.829 30.300 0.018 0.000 0.966 38 R HN 0.714 nan 8.270 nan 0.000 0.487 39 N N -1.171 117.537 118.700 0.013 0.000 2.972 39 N HA 0.335 5.075 4.740 0.000 0.000 0.262 39 N C -1.757 173.748 175.510 -0.010 0.000 1.478 39 N CA -0.798 52.254 53.050 0.004 0.000 0.841 39 N CB 2.210 40.700 38.487 0.004 0.000 1.512 39 N HN -0.099 nan 8.380 nan 0.000 0.548 40 V N -0.461 119.442 119.914 -0.018 0.000 3.204 40 V HA 0.383 4.503 4.120 0.000 0.000 0.298 40 V C -1.074 175.003 176.094 -0.028 0.000 1.328 40 V CA -0.916 61.362 62.300 -0.038 0.000 1.035 40 V CB 2.456 34.239 31.823 -0.067 0.000 1.095 40 V HN 0.810 nan 8.190 nan 0.000 0.442 41 R N 3.379 123.859 120.500 -0.033 0.000 2.351 41 R HA 0.438 4.778 4.340 0.000 0.000 0.318 41 R C -0.834 175.456 176.300 -0.017 0.000 1.055 41 R CA -0.247 55.845 56.100 -0.013 0.000 0.968 41 R CB 0.767 31.061 30.300 -0.010 0.000 0.974 41 R HN 0.631 nan 8.270 nan 0.000 0.439 42 V N 5.844 125.754 119.914 -0.006 0.000 2.557 42 V HA -0.058 4.062 4.120 0.000 0.000 0.301 42 V C 0.635 176.726 176.094 -0.006 0.000 1.026 42 V CA 0.567 62.862 62.300 -0.008 0.000 1.137 42 V CB 0.324 32.146 31.823 -0.002 0.000 0.917 42 V HN 0.839 nan 8.190 nan 0.000 0.484 43 N N 3.056 121.747 118.700 -0.014 0.000 2.404 43 N HA 0.435 5.176 4.740 0.000 0.000 0.297 43 N C 0.837 176.341 175.510 -0.010 0.000 1.163 43 N CA -0.180 52.863 53.050 -0.013 0.000 0.864 43 N CB 2.055 40.528 38.487 -0.024 0.000 1.247 43 N HN 0.672 nan 8.380 nan 0.000 0.510 44 A N 0.696 123.511 122.820 -0.008 0.000 2.259 44 A HA 0.013 4.333 4.320 0.000 0.000 0.212 44 A C 1.468 179.050 177.584 -0.004 0.000 1.178 44 A CA 1.447 53.480 52.037 -0.006 0.000 0.734 44 A CB -0.583 18.412 19.000 -0.008 0.000 0.774 44 A HN 0.760 nan 8.150 nan 0.000 0.481 45 G N -1.229 107.567 108.800 -0.007 0.000 2.781 45 G HA2 0.174 4.134 3.960 0.000 0.000 0.208 45 G HA3 0.174 4.134 3.960 0.000 0.000 0.208 45 G C -0.032 174.866 174.900 -0.004 0.000 1.099 45 G CA -0.029 45.068 45.100 -0.005 0.000 0.776 45 G HN 0.379 nan 8.290 nan 0.000 0.532 46 D N 1.131 121.527 120.400 -0.008 0.000 2.362 46 D HA 0.308 4.948 4.640 0.000 0.000 0.238 46 D C 0.075 176.375 176.300 0.000 0.000 1.212 46 D CA 0.763 54.759 54.000 -0.006 0.000 0.902 46 D CB 0.827 41.620 40.800 -0.012 0.000 1.180 46 D HN -0.093 nan 8.370 nan 0.000 0.445 47 T N 0.371 114.927 114.554 0.004 0.000 2.823 47 T HA 0.548 4.899 4.350 0.000 0.000 0.279 47 T C -0.295 174.410 174.700 0.009 0.000 0.998 47 T CA -0.586 61.518 62.100 0.008 0.000 0.994 47 T CB 1.564 70.439 68.868 0.011 0.000 0.960 47 T HN 0.015 nan 8.240 nan 0.000 0.448 48 V N 2.697 122.616 119.914 0.009 0.000 3.007 48 V HA 0.546 4.666 4.120 0.000 0.000 0.311 48 V C -1.030 175.074 176.094 0.016 0.000 1.120 48 V CA -1.022 61.284 62.300 0.011 0.000 0.980 48 V CB 2.405 34.232 31.823 0.007 0.000 1.033 48 V HN 1.005 nan 8.190 nan 0.000 0.429 49 E N 2.911 123.123 120.200 0.020 0.000 2.176 49 E HA 0.658 5.008 4.350 0.000 0.000 0.267 49 E C -1.408 175.211 176.600 0.032 0.000 0.893 49 E CA -0.743 55.673 56.400 0.027 0.000 0.761 49 E CB 2.066 31.782 29.700 0.026 0.000 1.133 49 E HN 0.302 nan 8.360 nan 0.000 0.409 50 V N 5.196 125.137 119.914 0.045 0.000 2.470 50 V HA 0.011 4.131 4.120 0.000 0.000 0.276 50 V C 0.897 177.024 176.094 0.055 0.000 1.040 50 V CA 0.013 62.347 62.300 0.058 0.000 1.008 50 V CB 0.363 32.245 31.823 0.099 0.000 0.990 50 V HN 0.803 nan 8.190 nan 0.000 0.477 51 L N 4.064 125.314 121.223 0.045 0.000 2.590 51 L HA 0.287 4.627 4.340 0.000 0.000 0.227 51 L C 1.913 178.805 176.870 0.037 0.000 1.099 51 L CA 0.165 55.027 54.840 0.037 0.000 0.872 51 L CB -0.023 42.052 42.059 0.028 0.000 1.088 51 L HN 0.560 nan 8.230 nan 0.000 0.479 52 R N -0.480 120.049 120.500 0.048 0.000 2.551 52 R HA 0.276 4.616 4.340 0.000 0.000 0.202 52 R C 1.081 177.413 176.300 0.054 0.000 0.861 52 R CA 0.670 56.796 56.100 0.043 0.000 1.018 52 R CB -0.184 30.137 30.300 0.035 0.000 1.435 52 R HN 0.187 nan 8.270 nan 0.000 0.659 53 G N 0.993 109.845 108.800 0.088 0.000 2.447 53 G HA2 -0.086 3.874 3.960 0.000 0.000 0.269 53 G HA3 -0.086 3.874 3.960 0.000 0.000 0.269 53 G C 0.357 175.298 174.900 0.068 0.000 1.455 53 G CA -0.006 45.160 45.100 0.110 0.000 1.061 53 G HN 0.014 nan 8.290 nan 0.000 0.545 54 D N -0.832 119.593 120.400 0.042 0.000 2.347 54 D HA 0.008 4.648 4.640 0.000 0.000 0.215 54 D C 1.500 177.606 176.300 -0.323 0.000 0.976 54 D CA 0.601 54.502 54.000 -0.164 0.000 0.884 54 D CB 0.040 40.672 40.800 -0.280 0.000 0.915 54 D HN 0.227 nan 8.370 nan 0.000 0.526 55 F N 0.754 120.703 119.950 -0.003 0.000 2.660 55 F HA 0.311 4.838 4.527 0.000 0.000 0.302 55 F C 1.114 176.914 175.800 -0.000 0.000 1.103 55 F CA -0.576 57.422 58.000 -0.003 0.000 1.340 55 F CB -0.143 38.855 39.000 -0.004 0.000 1.048 55 F HN -0.242 nan 8.300 nan 0.000 0.551 56 A N 0.329 123.210 122.820 0.102 0.000 2.546 56 A HA 0.403 4.723 4.320 0.000 0.000 0.243 56 A C 1.499 179.115 177.584 0.052 0.000 1.063 56 A CA 1.050 53.129 52.037 0.070 0.000 0.757 56 A CB -0.598 18.424 19.000 0.036 0.000 0.991 56 A HN 0.902 nan 8.150 nan 0.000 0.503 57 G N 1.708 110.541 108.800 0.053 0.000 2.313 57 G HA2 -0.181 3.779 3.960 0.000 0.000 0.215 57 G HA3 -0.181 3.779 3.960 0.000 0.000 0.215 57 G C 0.167 175.097 174.900 0.050 0.000 1.023 57 G CA 0.253 45.377 45.100 0.041 0.000 0.626 57 G HN 0.837 nan 8.290 nan 0.000 0.503 58 E N 1.267 121.513 120.200 0.076 0.000 2.390 58 E HA 0.508 4.858 4.350 0.000 0.000 0.261 58 E C -0.081 176.554 176.600 0.058 0.000 1.076 58 E CA 0.085 56.531 56.400 0.078 0.000 0.905 58 E CB 0.794 30.571 29.700 0.129 0.000 0.984 58 E HN 0.482 nan 8.360 nan 0.000 0.427 59 E N 0.092 120.318 120.200 0.043 0.000 2.263 59 E HA 0.665 5.015 4.350 0.000 0.000 0.264 59 E C -0.406 176.208 176.600 0.022 0.000 0.923 59 E CA -0.821 55.596 56.400 0.029 0.000 0.802 59 E CB 2.195 31.909 29.700 0.024 0.000 1.228 59 E HN 0.600 nan 8.360 nan 0.000 0.417 60 G N 0.805 109.612 108.800 0.013 0.000 2.466 60 G HA2 0.122 4.082 3.960 0.000 0.000 0.291 60 G HA3 0.122 4.082 3.960 0.000 0.000 0.291 60 G C -1.576 173.326 174.900 0.003 0.000 1.460 60 G CA -0.749 44.354 45.100 0.006 0.000 0.791 60 G HN 0.402 nan 8.290 nan 0.000 0.505 61 E N -0.048 120.154 120.200 0.002 0.000 2.227 61 E HA 0.458 4.808 4.350 0.000 0.000 0.282 61 E C 0.075 176.678 176.600 0.004 0.000 1.015 61 E CA -0.513 55.890 56.400 0.004 0.000 0.823 61 E CB 1.532 31.235 29.700 0.005 0.000 1.081 61 E HN 0.253 nan 8.360 nan 0.000 0.396 62 V N 6.402 126.319 119.914 0.006 0.000 2.529 62 V HA -0.066 4.054 4.120 0.000 0.000 0.292 62 V C 1.169 177.273 176.094 0.017 0.000 1.028 62 V CA 0.186 62.492 62.300 0.011 0.000 1.074 62 V CB 0.658 32.484 31.823 0.005 0.000 0.958 62 V HN 0.717 nan 8.190 nan 0.000 0.481 63 I N 2.976 123.568 120.570 0.037 0.000 3.708 63 I HA 0.225 4.396 4.170 0.000 0.000 0.302 63 I C 0.696 176.829 176.117 0.027 0.000 1.255 63 I CA 0.677 62.002 61.300 0.041 0.000 1.362 63 I CB -0.488 37.550 38.000 0.063 0.000 1.100 63 I HN 0.799 nan 8.210 nan 0.000 0.434 64 N N -0.238 118.468 118.700 0.010 0.000 2.504 64 N HA 0.417 5.157 4.740 0.000 0.000 0.268 64 N C -1.698 173.747 175.510 -0.110 0.000 1.184 64 N CA -0.286 52.714 53.050 -0.084 0.000 0.875 64 N CB 2.298 40.657 38.487 -0.212 0.000 1.630 64 N HN -0.258 nan 8.380 nan 0.000 0.486 65 V N 2.036 121.888 119.914 -0.104 0.000 2.419 65 V HA 0.327 4.447 4.120 0.000 0.000 0.287 65 V C -1.081 174.956 176.094 -0.096 0.000 1.017 65 V CA -0.679 61.573 62.300 -0.080 0.000 0.844 65 V CB 1.161 32.966 31.823 -0.030 0.000 1.011 65 V HN 0.721 nan 8.190 nan 0.000 0.429 66 D N 3.965 124.292 120.400 -0.122 0.000 2.380 66 D HA 0.340 4.980 4.640 0.000 0.000 0.230 66 D C 0.943 177.195 176.300 -0.079 0.000 1.154 66 D CA -0.105 53.830 54.000 -0.108 0.000 0.859 66 D CB 1.505 42.227 40.800 -0.129 0.000 1.045 66 D HN 0.404 nan 8.370 nan 0.000 0.495 67 L N 2.665 123.840 121.223 -0.079 0.000 2.141 67 L HA -0.096 4.244 4.340 0.000 0.000 0.209 67 L C 1.770 178.588 176.870 -0.086 0.000 1.094 67 L CA 0.730 55.511 54.840 -0.097 0.000 0.763 67 L CB -0.085 41.885 42.059 -0.148 0.000 0.908 67 L HN 0.414 nan 8.230 nan 0.000 0.437 68 D N 0.686 121.043 120.400 -0.071 0.000 2.097 68 D HA -0.201 4.439 4.640 0.000 0.000 0.195 68 D C 1.836 178.109 176.300 -0.046 0.000 0.989 68 D CA 1.529 55.495 54.000 -0.056 0.000 0.827 68 D CB 0.156 40.929 40.800 -0.046 0.000 0.966 68 D HN 0.112 nan 8.370 nan 0.000 0.456 69 K N -0.529 119.844 120.400 -0.044 0.000 2.374 69 K HA 0.420 4.740 4.320 0.000 0.000 0.196 69 K C 0.312 176.893 176.600 -0.031 0.000 1.023 69 K CA 0.449 56.717 56.287 -0.032 0.000 1.103 69 K CB 0.570 33.056 32.500 -0.024 0.000 0.848 69 K HN 0.153 nan 8.250 nan 0.000 0.528 70 A N 1.236 124.030 122.820 -0.042 0.000 2.415 70 A HA -0.161 4.159 4.320 0.000 0.000 0.292 70 A C -0.134 177.436 177.584 -0.024 0.000 1.452 70 A CA 0.775 52.790 52.037 -0.037 0.000 0.750 70 A CB -1.611 17.368 19.000 -0.034 0.000 1.099 70 A HN 0.178 nan 8.150 nan 0.000 0.391 71 V N 1.216 121.113 119.914 -0.028 0.000 3.147 71 V HA 0.849 4.969 4.120 0.000 0.000 0.306 71 V C -0.322 175.760 176.094 -0.020 0.000 1.209 71 V CA -0.261 62.033 62.300 -0.010 0.000 1.023 71 V CB 2.310 34.137 31.823 0.007 0.000 1.059 71 V HN 1.242 nan 8.190 nan 0.000 0.435 72 I N 0.852 121.432 120.570 0.016 0.000 2.892 72 I HA 0.705 4.875 4.170 0.000 0.000 0.306 72 I C -1.350 174.860 176.117 0.154 0.000 1.078 72 I CA -0.771 60.543 61.300 0.023 0.000 1.032 72 I CB 2.389 40.395 38.000 0.011 0.000 1.229 72 I HN 0.585 nan 8.210 nan 0.000 0.435 73 H N 3.485 122.526 119.070 -0.049 0.000 2.519 73 H HA 0.648 5.204 4.556 0.000 0.000 0.316 73 H C -0.744 174.545 175.328 -0.065 0.000 1.065 73 H CA -0.767 55.242 56.048 -0.064 0.000 1.264 73 H CB 1.909 31.640 29.762 -0.051 0.000 1.413 73 H HN 0.410 nan 8.280 nan 0.000 0.465 74 V N 3.074 122.986 119.914 -0.003 0.000 2.513 74 V HA 0.115 4.235 4.120 0.000 0.000 0.299 74 V C 0.506 176.561 176.094 -0.064 0.000 1.035 74 V CA -1.086 61.194 62.300 -0.032 0.000 0.889 74 V CB 1.918 33.709 31.823 -0.054 0.000 0.988 74 V HN 0.755 nan 8.190 nan 0.000 0.440 75 E N 3.348 123.528 120.200 -0.033 0.000 2.558 75 E HA -0.030 4.320 4.350 0.000 0.000 0.255 75 E C 0.175 176.747 176.600 -0.046 0.000 0.968 75 E CA 0.648 57.028 56.400 -0.034 0.000 0.939 75 E CB 0.161 29.855 29.700 -0.011 0.000 0.921 75 E HN 0.747 nan 8.360 nan 0.000 0.477 76 D N 1.507 121.876 120.400 -0.053 0.000 2.792 76 D HA -0.175 4.465 4.640 0.000 0.000 0.192 76 D C -0.453 175.803 176.300 -0.074 0.000 1.007 76 D CA 1.045 55.024 54.000 -0.034 0.000 1.020 76 D CB -1.061 39.744 40.800 0.008 0.000 1.089 76 D HN 0.266 nan 8.370 nan 0.000 0.438 77 V N 2.191 121.975 119.914 -0.217 0.000 2.229 77 V HA 0.351 4.471 4.120 0.000 0.000 0.245 77 V C 0.968 176.733 176.094 -0.547 0.000 1.243 77 V CA 0.893 62.836 62.300 -0.595 0.000 1.176 77 V CB 0.255 31.701 31.823 -0.629 0.000 1.323 77 V HN 0.339 nan 8.190 nan 0.000 0.499 78 T N 2.160 116.537 114.554 -0.295 0.000 2.888 78 T HA 0.836 5.186 4.350 0.000 0.000 0.288 78 T C -0.796 173.939 174.700 0.059 0.000 1.063 78 T CA -0.891 61.130 62.100 -0.133 0.000 1.010 78 T CB 2.160 70.990 68.868 -0.065 0.000 1.214 78 T HN 0.161 nan 8.240 nan 0.000 0.533 79 L N 0.495 121.733 121.223 0.025 0.000 2.370 79 L HA 0.568 4.908 4.340 0.000 0.000 0.266 79 L C -0.180 176.709 176.870 0.031 0.000 1.002 79 L CA -0.905 53.976 54.840 0.068 0.000 0.818 79 L CB 2.266 44.354 42.059 0.049 0.000 1.325 79 L HN 0.823 nan 8.230 nan 0.000 0.418 80 E N 3.719 123.941 120.200 0.036 0.000 2.081 80 E HA 0.237 4.587 4.350 0.000 0.000 0.281 80 E C -0.653 175.955 176.600 0.014 0.000 0.986 80 E CA -0.568 55.844 56.400 0.020 0.000 0.796 80 E CB 0.920 30.633 29.700 0.021 0.000 1.085 80 E HN 0.401 nan 8.360 nan 0.000 0.398 81 K N 1.870 122.275 120.400 0.008 0.000 2.181 81 K HA 0.041 4.361 4.320 0.000 0.000 0.239 81 K C 1.191 177.794 176.600 0.006 0.000 1.073 81 K CA 0.150 56.440 56.287 0.006 0.000 0.839 81 K CB 0.348 32.850 32.500 0.003 0.000 1.116 81 K HN 0.481 nan 8.250 nan 0.000 0.518 82 T N 1.125 115.682 114.554 0.005 0.000 2.812 82 T HA -0.127 4.223 4.350 0.000 0.000 0.264 82 T C 1.217 175.919 174.700 0.004 0.000 1.042 82 T CA 1.723 63.825 62.100 0.005 0.000 1.140 82 T CB -0.358 68.513 68.868 0.004 0.000 0.870 82 T HN 0.684 nan 8.240 nan 0.000 0.445 83 D N 0.860 121.262 120.400 0.004 0.000 2.378 83 D HA 0.139 4.779 4.640 0.000 0.000 0.222 83 D C 1.596 177.898 176.300 0.003 0.000 0.980 83 D CA 0.962 54.963 54.000 0.003 0.000 0.907 83 D CB -0.674 40.128 40.800 0.003 0.000 0.899 83 D HN 0.524 nan 8.370 nan 0.000 0.527 84 G N -0.025 108.778 108.800 0.004 0.000 2.238 84 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 84 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 84 G C 0.034 174.936 174.900 0.004 0.000 0.996 84 G CA 0.032 45.135 45.100 0.004 0.000 0.632 84 G HN 0.578 nan 8.290 nan 0.000 0.503 85 E N 1.287 121.488 120.200 0.002 0.000 2.417 85 E HA 0.307 4.657 4.350 0.000 0.000 0.261 85 E C -0.096 176.503 176.600 -0.002 0.000 1.000 85 E CA -0.049 56.351 56.400 0.000 0.000 0.919 85 E CB 0.224 29.924 29.700 -0.001 0.000 0.955 85 E HN 0.417 nan 8.360 nan 0.000 0.455 86 E N 3.886 124.084 120.200 -0.004 0.000 2.105 86 E HA 0.156 4.506 4.350 0.000 0.000 0.285 86 E C -0.630 175.953 176.600 -0.027 0.000 1.055 86 E CA -0.592 55.802 56.400 -0.009 0.000 0.843 86 E CB 0.883 30.581 29.700 -0.004 0.000 1.067 86 E HN 0.394 nan 8.360 nan 0.000 0.398 87 V N 2.345 122.236 119.914 -0.038 0.000 2.732 87 V HA 0.681 4.801 4.120 0.000 0.000 0.310 87 V C -2.390 173.625 176.094 -0.132 0.000 1.053 87 V CA -2.600 59.658 62.300 -0.070 0.000 0.957 87 V CB 1.396 33.189 31.823 -0.050 0.000 1.018 87 V HN 0.533 nan 8.190 nan 0.000 0.452 88 P HA 0.247 nan 4.420 nan 0.000 0.276 88 P C -0.992 176.096 177.300 -0.353 0.000 1.230 88 P CA -0.222 62.632 63.100 -0.410 0.000 0.776 88 P CB 0.944 32.136 31.700 -0.847 0.000 0.888 89 R N 5.141 125.447 120.500 -0.324 0.000 2.215 89 R HA 0.434 4.774 4.340 0.000 0.000 0.337 89 R C -2.529 173.641 176.300 -0.215 0.000 1.010 89 R CA -2.511 53.457 56.100 -0.219 0.000 0.871 89 R CB -0.594 29.575 30.300 -0.218 0.000 1.134 89 R HN 0.281 nan 8.270 nan 0.000 0.477 90 P HA 0.049 nan 4.420 nan 0.000 0.268 90 P C -0.914 176.383 177.300 -0.005 0.000 1.208 90 P CA 0.089 63.209 63.100 0.033 0.000 0.777 90 P CB 0.566 32.322 31.700 0.093 0.000 0.875 91 L N 1.224 122.456 121.223 0.014 0.000 2.388 91 L HA 0.438 4.778 4.340 0.000 0.000 0.264 91 L C 0.070 176.948 176.870 0.014 0.000 0.998 91 L CA -0.923 53.919 54.840 0.002 0.000 0.817 91 L CB 2.068 44.115 42.059 -0.019 0.000 1.338 91 L HN 0.285 nan 8.230 nan 0.000 0.414 92 D N 0.839 121.248 120.400 0.015 0.000 2.312 92 D HA 0.051 4.691 4.640 0.000 0.000 0.252 92 D C 1.164 177.471 176.300 0.011 0.000 1.150 92 D CA -0.077 53.931 54.000 0.012 0.000 0.870 92 D CB 1.980 42.788 40.800 0.013 0.000 1.153 92 D HN 0.749 nan 8.370 nan 0.000 0.457 93 T N 0.145 114.704 114.554 0.008 0.000 2.897 93 T HA -0.219 4.131 4.350 0.000 0.000 0.271 93 T C 1.796 176.502 174.700 0.010 0.000 1.084 93 T CA 1.521 63.626 62.100 0.008 0.000 1.123 93 T CB -0.241 68.630 68.868 0.005 0.000 0.865 93 T HN 0.337 nan 8.240 nan 0.000 0.496 94 S N 1.892 117.598 115.700 0.010 0.000 2.447 94 S HA -0.018 4.452 4.470 0.000 0.000 0.233 94 S C 1.477 176.086 174.600 0.015 0.000 1.006 94 S CA 0.408 58.615 58.200 0.011 0.000 0.957 94 S CB -0.495 62.711 63.200 0.009 0.000 0.773 94 S HN 0.488 nan 8.310 nan 0.000 0.507 95 N N 0.965 119.676 118.700 0.018 0.000 2.327 95 N HA 0.392 5.132 4.740 0.000 0.000 0.231 95 N C -0.844 174.682 175.510 0.026 0.000 1.130 95 N CA 0.061 53.126 53.050 0.025 0.000 0.845 95 N CB 1.024 39.530 38.487 0.032 0.000 1.073 95 N HN 0.258 nan 8.380 nan 0.000 0.496 96 V N -0.009 119.917 119.914 0.020 0.000 3.114 96 V HA 0.451 4.572 4.120 0.000 0.000 0.308 96 V C -0.729 175.376 176.094 0.017 0.000 1.168 96 V CA -0.937 61.375 62.300 0.020 0.000 1.015 96 V CB 3.621 35.453 31.823 0.015 0.000 1.050 96 V HN 0.001 nan 8.190 nan 0.000 0.433 97 R N 2.060 122.570 120.500 0.018 0.000 2.561 97 R HA 0.694 5.034 4.340 0.000 0.000 0.297 97 R C -1.730 174.580 176.300 0.016 0.000 0.969 97 R CA -0.449 55.661 56.100 0.017 0.000 0.879 97 R CB 2.116 32.427 30.300 0.019 0.000 1.178 97 R HN 0.520 nan 8.270 nan 0.000 0.445 98 V N 4.000 123.922 119.914 0.014 0.000 2.455 98 V HA 0.098 4.218 4.120 0.000 0.000 0.273 98 V C 1.367 177.473 176.094 0.020 0.000 1.045 98 V CA 0.179 62.486 62.300 0.012 0.000 0.976 98 V CB 1.173 32.998 31.823 0.003 0.000 0.993 98 V HN 1.020 nan 8.190 nan 0.000 0.475 99 T N -0.180 114.387 114.554 0.021 0.000 2.990 99 T HA 0.231 4.581 4.350 0.000 0.000 0.250 99 T C 0.146 174.865 174.700 0.031 0.000 1.041 99 T CA 0.160 62.276 62.100 0.027 0.000 1.010 99 T CB 0.182 69.064 68.868 0.023 0.000 1.003 99 T HN 0.617 nan 8.240 nan 0.000 0.499 100 D N -0.348 120.068 120.400 0.025 0.000 2.886 100 D HA 0.535 5.175 4.640 0.000 0.000 0.216 100 D C -1.465 174.844 176.300 0.014 0.000 1.256 100 D CA -0.632 53.385 54.000 0.028 0.000 0.844 100 D CB 1.660 42.474 40.800 0.024 0.000 1.669 100 D HN 0.132 nan 8.370 nan 0.000 0.513 101 L N 1.921 123.152 121.223 0.013 0.000 2.334 101 L HA 0.496 4.836 4.340 0.000 0.000 0.272 101 L C -0.281 176.582 176.870 -0.011 0.000 1.020 101 L CA -0.866 53.963 54.840 -0.017 0.000 0.812 101 L CB 1.542 43.563 42.059 -0.063 0.000 1.264 101 L HN 0.419 nan 8.230 nan 0.000 0.439 102 D N 2.708 123.094 120.400 -0.023 0.000 2.443 102 D HA 0.240 4.880 4.640 0.000 0.000 0.221 102 D C -0.073 176.212 176.300 -0.026 0.000 1.097 102 D CA -0.206 53.785 54.000 -0.016 0.000 0.865 102 D CB 1.050 41.841 40.800 -0.014 0.000 1.034 102 D HN 0.411 nan 8.370 nan 0.000 0.511 103 L N 3.290 124.504 121.223 -0.016 0.000 2.848 103 L HA 0.220 4.560 4.340 0.000 0.000 0.240 103 L C 1.659 178.523 176.870 -0.009 0.000 1.232 103 L CA -0.197 54.632 54.840 -0.019 0.000 1.031 103 L CB 0.115 42.172 42.059 -0.003 0.000 1.338 103 L HN 0.273 nan 8.230 nan 0.000 0.509 104 E N 0.178 120.373 120.200 -0.009 0.000 2.204 104 E HA -0.170 4.180 4.350 0.000 0.000 0.195 104 E C 0.521 177.116 176.600 -0.008 0.000 0.990 104 E CA 0.705 57.102 56.400 -0.005 0.000 0.821 104 E CB 0.147 29.844 29.700 -0.005 0.000 0.750 104 E HN 0.331 nan 8.360 nan 0.000 0.477 105 D N 0.533 120.924 120.400 -0.016 0.000 2.325 105 D HA -0.008 4.632 4.640 0.000 0.000 0.251 105 D C 0.425 176.715 176.300 -0.017 0.000 1.196 105 D CA 0.123 54.112 54.000 -0.018 0.000 0.866 105 D CB 0.893 41.676 40.800 -0.027 0.000 1.101 105 D HN 0.007 nan 8.370 nan 0.000 0.476 106 E N 2.894 123.087 120.200 -0.011 0.000 2.058 106 E HA -0.225 4.125 4.350 0.000 0.000 0.194 106 E C 1.511 178.104 176.600 -0.012 0.000 0.997 106 E CA 1.173 57.569 56.400 -0.007 0.000 0.801 106 E CB 0.147 29.845 29.700 -0.004 0.000 0.746 106 E HN 0.511 nan 8.360 nan 0.000 0.450 107 K N 0.665 121.054 120.400 -0.018 0.000 2.063 107 K HA -0.164 4.156 4.320 0.000 0.000 0.208 107 K C 2.330 178.908 176.600 -0.036 0.000 1.048 107 K CA 1.110 57.382 56.287 -0.024 0.000 0.928 107 K CB -0.171 32.312 32.500 -0.027 0.000 0.713 107 K HN 0.018 nan 8.250 nan 0.000 0.442 108 R N 1.555 122.028 120.500 -0.046 0.000 2.073 108 R HA -0.181 4.159 4.340 0.000 0.000 0.234 108 R C 2.235 178.492 176.300 -0.072 0.000 1.134 108 R CA 1.754 57.813 56.100 -0.067 0.000 0.952 108 R CB -0.088 30.167 30.300 -0.074 0.000 0.850 108 R HN 0.250 nan 8.270 nan 0.000 0.433 109 E N -0.168 120.001 120.200 -0.052 0.000 2.058 109 E HA -0.216 4.134 4.350 0.000 0.000 0.194 109 E C 1.760 178.358 176.600 -0.003 0.000 0.997 109 E CA 1.382 57.761 56.400 -0.035 0.000 0.801 109 E CB -0.135 29.567 29.700 0.004 0.000 0.746 109 E HN 0.476 nan 8.360 nan 0.000 0.450 110 A N 1.115 123.935 122.820 -0.001 0.000 1.933 110 A HA -0.181 4.139 4.320 0.000 0.000 0.218 110 A C 2.196 179.783 177.584 0.004 0.000 1.175 110 A CA 1.468 53.511 52.037 0.010 0.000 0.628 110 A CB -0.487 18.515 19.000 0.003 0.000 0.814 110 A HN 0.182 nan 8.150 nan 0.000 0.444 111 R N -0.788 119.701 120.500 -0.019 0.000 2.090 111 R HA 0.051 4.391 4.340 0.000 0.000 0.228 111 R C 1.989 178.275 176.300 -0.024 0.000 1.110 111 R CA 0.992 57.077 56.100 -0.025 0.000 0.973 111 R CB -0.291 29.981 30.300 -0.046 0.000 0.869 111 R HN 0.550 nan 8.270 nan 0.000 0.440 112 L N 0.211 121.402 121.223 -0.053 0.000 2.056 112 L HA -0.163 4.177 4.340 0.000 0.000 0.207 112 L C 1.960 178.891 176.870 0.102 0.000 1.078 112 L CA 1.513 56.302 54.840 -0.085 0.000 0.749 112 L CB -0.180 41.674 42.059 -0.342 0.000 0.901 112 L HN 0.266 nan 8.230 nan 0.000 0.433 113 E N -0.509 119.776 120.200 0.142 0.000 2.170 113 E HA -0.051 4.300 4.350 0.000 0.000 0.191 113 E C 0.941 177.595 176.600 0.091 0.000 0.981 113 E CA 0.445 56.950 56.400 0.176 0.000 0.830 113 E CB 0.107 29.896 29.700 0.150 0.000 0.775 113 E HN 0.396 nan 8.360 nan 0.000 0.470 114 S N 1.888 117.621 115.700 0.056 0.000 2.544 114 S HA -0.051 4.419 4.470 0.000 0.000 0.290 114 S C 0.845 175.467 174.600 0.035 0.000 1.276 114 S CA -0.075 58.146 58.200 0.035 0.000 1.075 114 S CB 0.966 64.178 63.200 0.020 0.000 0.849 114 S HN 0.261 nan 8.310 nan 0.000 0.494 115 E N 1.688 121.906 120.200 0.030 0.000 2.358 115 E HA -0.091 4.259 4.350 0.000 0.000 0.195 115 E C 0.695 177.307 176.600 0.019 0.000 1.010 115 E CA 0.945 57.361 56.400 0.027 0.000 0.856 115 E CB -0.117 29.596 29.700 0.021 0.000 0.795 115 E HN 0.694 nan 8.360 nan 0.000 0.504 116 D N 0.325 120.734 120.400 0.016 0.000 2.249 116 D HA 0.007 4.647 4.640 0.000 0.000 0.205 116 D C 0.132 176.438 176.300 0.010 0.000 0.962 116 D CA 0.665 54.672 54.000 0.011 0.000 0.860 116 D CB 0.218 41.023 40.800 0.009 0.000 0.955 116 D HN 0.245 nan 8.370 nan 0.000 0.505 117 D N -0.461 119.945 120.400 0.009 0.000 2.497 117 D HA 0.304 4.944 4.640 0.000 0.000 0.243 117 D C -0.717 175.585 176.300 0.003 0.000 1.039 117 D CA -0.362 53.641 54.000 0.004 0.000 1.052 117 D CB 2.463 43.262 40.800 -0.001 0.000 1.344 117 D HN -0.048 nan 8.370 nan 0.000 0.553 118 S N -0.506 115.191 115.700 -0.006 0.000 2.549 118 S HA 0.820 5.290 4.470 0.000 0.000 0.280 118 S C -0.680 173.900 174.600 -0.032 0.000 1.109 118 S CA -0.788 57.404 58.200 -0.012 0.000 0.905 118 S CB 1.917 65.114 63.200 -0.005 0.000 1.081 118 S HN 0.554 nan 8.310 nan 0.000 0.477 119 A N 0.000 122.790 122.820 -0.050 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 119 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486