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 3ota_1_L DATA FIRST_RESID 0 DATA SEQUENCE AXIVGLGTDI AEIERVEKAL ARSGENFARR ILTDSELEQF HASKQQGRFL DATA SEQUENCE AKRFAAKEAA SKALGTGIAQ GVTFHDFTIS HDKLGKPLLI LSGQAAELAS DATA SEQUENCE QLQVENIHLS ISDERHYAXA TVILER 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.592 177.584 0.014 0.000 1.274 0 A CA 0.000 52.045 52.037 0.014 0.000 0.836 0 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 V N 3.647 123.572 119.914 0.017 0.000 2.725 3 V HA 0.325 4.445 4.120 -0.001 0.000 0.247 3 V C 0.967 177.066 176.094 0.010 0.000 1.058 3 V CA 1.449 63.757 62.300 0.012 0.000 1.080 3 V CB 0.329 32.160 31.823 0.013 0.000 0.713 3 V HN 0.885 nan 8.190 nan 0.000 0.465 4 G N -0.488 108.319 108.800 0.012 0.000 2.632 4 G HA2 0.554 4.514 3.960 -0.001 0.000 0.292 4 G HA3 0.554 4.514 3.960 -0.001 0.000 0.292 4 G C -2.372 172.531 174.900 0.006 0.000 1.465 4 G CA -0.439 44.665 45.100 0.007 0.000 0.824 4 G HN 0.041 nan 8.290 nan 0.000 0.509 5 L N 0.619 121.840 121.223 -0.003 0.000 2.436 5 L HA 0.938 5.278 4.340 -0.001 0.000 0.268 5 L C -0.014 176.844 176.870 -0.020 0.000 0.974 5 L CA -0.192 54.644 54.840 -0.007 0.000 0.826 5 L CB 2.099 44.154 42.059 -0.006 0.000 1.291 5 L HN 1.141 nan 8.230 nan 0.000 0.406 6 G N 1.360 110.143 108.800 -0.029 0.000 2.638 6 G HA2 0.631 4.591 3.960 -0.001 0.000 0.302 6 G HA3 0.631 4.591 3.960 -0.001 0.000 0.302 6 G C -1.536 173.339 174.900 -0.041 0.000 1.365 6 G CA -0.412 44.660 45.100 -0.046 0.000 0.987 6 G HN 0.674 nan 8.290 nan 0.000 0.495 7 T N -0.388 114.143 114.554 -0.038 0.000 2.883 7 T HA 0.653 5.002 4.350 -0.001 0.000 0.301 7 T C -1.993 172.696 174.700 -0.019 0.000 1.158 7 T CA -0.462 61.623 62.100 -0.025 0.000 1.007 7 T CB 2.297 71.156 68.868 -0.015 0.000 1.186 7 T HN 0.658 nan 8.240 nan 0.000 0.499 8 D N 1.412 121.811 120.400 -0.000 0.000 2.717 8 D HA 0.532 5.171 4.640 -0.001 0.000 0.223 8 D C -1.582 174.755 176.300 0.061 0.000 1.240 8 D CA -0.485 53.533 54.000 0.029 0.000 0.801 8 D CB 1.595 42.409 40.800 0.024 0.000 1.556 8 D HN 0.587 nan 8.370 nan 0.000 0.462 9 I N 1.973 122.595 120.570 0.086 0.000 2.509 9 I HA 0.835 5.005 4.170 -0.001 0.000 0.293 9 I C -1.514 174.715 176.117 0.186 0.000 1.020 9 I CA -0.615 60.752 61.300 0.112 0.000 1.088 9 I CB 1.458 39.482 38.000 0.040 0.000 1.267 9 I HN 0.540 nan 8.210 nan 0.000 0.430 10 A N 6.112 129.072 122.820 0.235 0.000 2.371 10 A HA 0.451 4.770 4.320 -0.001 0.000 0.311 10 A C -0.882 176.846 177.584 0.240 0.000 1.068 10 A CA -0.597 51.578 52.037 0.230 0.000 0.744 10 A CB 1.310 20.453 19.000 0.238 0.000 1.239 10 A HN 0.777 nan 8.150 nan 0.000 0.435 11 E N 2.716 123.019 120.200 0.173 0.000 2.180 11 E HA 0.300 4.650 4.350 -0.001 0.000 0.283 11 E C 0.243 176.816 176.600 -0.044 0.000 1.061 11 E CA -0.368 56.060 56.400 0.047 0.000 0.861 11 E CB 0.407 30.140 29.700 0.056 0.000 1.056 11 E HN 0.623 nan 8.360 nan 0.000 0.407 12 I N 4.040 124.558 120.570 -0.087 0.000 2.286 12 I HA -0.243 3.926 4.170 -0.001 0.000 0.248 12 I C 2.302 178.394 176.117 -0.041 0.000 1.115 12 I CA 1.036 62.310 61.300 -0.043 0.000 1.392 12 I CB -0.194 37.779 38.000 -0.046 0.000 1.065 12 I HN 0.698 nan 8.210 nan 0.000 0.418 13 E N 1.285 121.450 120.200 -0.058 0.000 2.118 13 E HA -0.243 4.107 4.350 -0.001 0.000 0.195 13 E C 2.330 178.898 176.600 -0.054 0.000 0.992 13 E CA 1.158 57.535 56.400 -0.039 0.000 0.804 13 E CB 0.097 29.780 29.700 -0.028 0.000 0.741 13 E HN 0.410 nan 8.360 nan 0.000 0.458 14 R N -0.225 120.232 120.500 -0.071 0.000 2.092 14 R HA -0.079 4.261 4.340 -0.001 0.000 0.231 14 R C 2.421 178.634 176.300 -0.144 0.000 1.119 14 R CA 1.203 57.241 56.100 -0.104 0.000 0.970 14 R CB -0.099 30.140 30.300 -0.102 0.000 0.864 14 R HN 0.121 nan 8.270 nan 0.000 0.440 15 V N 1.310 121.164 119.914 -0.101 0.000 2.358 15 V HA -0.202 3.918 4.120 -0.001 0.000 0.246 15 V C 1.968 178.072 176.094 0.018 0.000 1.047 15 V CA 1.730 64.011 62.300 -0.032 0.000 1.035 15 V CB -0.415 31.434 31.823 0.044 0.000 0.658 15 V HN 0.322 nan 8.190 nan 0.000 0.452 16 E N 0.109 120.317 120.200 0.013 0.000 2.077 16 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 16 E C 2.310 178.903 176.600 -0.012 0.000 0.989 16 E CA 1.268 57.685 56.400 0.028 0.000 0.800 16 E CB -0.151 29.559 29.700 0.016 0.000 0.746 16 E HN 0.563 nan 8.360 nan 0.000 0.452 17 K N 0.440 120.806 120.400 -0.058 0.000 2.057 17 K HA -0.122 4.198 4.320 -0.001 0.000 0.207 17 K C 2.222 178.743 176.600 -0.132 0.000 1.049 17 K CA 1.069 57.308 56.287 -0.081 0.000 0.931 17 K CB -0.156 32.291 32.500 -0.088 0.000 0.714 17 K HN 0.052 nan 8.250 nan 0.000 0.440 18 A N 1.475 124.146 122.820 -0.248 0.000 1.908 18 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 18 A C 2.126 179.571 177.584 -0.232 0.000 1.181 18 A CA 1.350 53.113 52.037 -0.457 0.000 0.627 18 A CB -0.666 17.628 19.000 -1.177 0.000 0.818 18 A HN 0.171 nan 8.150 nan 0.000 0.445 19 L N -0.940 120.274 121.223 -0.015 0.000 2.093 19 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 19 L C 3.052 179.971 176.870 0.082 0.000 1.085 19 L CA 0.966 55.902 54.840 0.160 0.000 0.755 19 L CB -0.479 41.727 42.059 0.245 0.000 0.904 19 L HN 0.442 nan 8.230 nan 0.000 0.435 20 A N -0.063 122.773 122.820 0.028 0.000 2.019 20 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 20 A C 2.363 179.949 177.584 0.003 0.000 1.164 20 A CA 1.364 53.410 52.037 0.015 0.000 0.644 20 A CB -0.325 18.674 19.000 -0.002 0.000 0.805 20 A HN 0.364 nan 8.150 nan 0.000 0.449 21 R N -1.481 119.008 120.500 -0.019 0.000 2.087 21 R HA 0.128 4.468 4.340 -0.001 0.000 0.216 21 R C 1.624 177.925 176.300 0.003 0.000 1.114 21 R CA 1.367 57.454 56.100 -0.022 0.000 1.002 21 R CB -0.076 30.191 30.300 -0.055 0.000 0.903 21 R HN 0.404 nan 8.270 nan 0.000 0.445 22 S N -0.716 114.993 115.700 0.015 0.000 2.559 22 S HA 0.223 4.692 4.470 -0.001 0.000 0.226 22 S C 0.840 175.515 174.600 0.126 0.000 1.030 22 S CA 0.239 58.475 58.200 0.061 0.000 0.956 22 S CB 1.217 64.450 63.200 0.054 0.000 0.900 22 S HN 0.609 nan 8.310 nan 0.000 0.510 23 G N 2.685 111.575 108.800 0.151 0.000 2.672 23 G HA2 -0.462 3.498 3.960 -0.001 0.000 0.324 23 G HA3 -0.462 3.498 3.960 -0.001 0.000 0.324 23 G C 0.778 175.810 174.900 0.221 0.000 1.286 23 G CA 1.118 46.332 45.100 0.190 0.000 1.004 23 G HN 0.448 nan 8.290 nan 0.000 0.548 24 E N 0.715 121.028 120.200 0.188 0.000 2.160 24 E HA -0.107 4.243 4.350 -0.001 0.000 0.195 24 E C 2.327 178.998 176.600 0.118 0.000 0.991 24 E CA 1.995 58.502 56.400 0.178 0.000 0.810 24 E CB -0.300 29.500 29.700 0.167 0.000 0.742 24 E HN 0.450 nan 8.360 nan 0.000 0.466 25 N N -0.516 118.259 118.700 0.125 0.000 2.244 25 N HA -0.137 4.602 4.740 -0.001 0.000 0.183 25 N C 1.438 177.032 175.510 0.140 0.000 1.016 25 N CA 0.971 54.089 53.050 0.113 0.000 0.866 25 N CB -0.385 38.164 38.487 0.105 0.000 0.980 25 N HN 0.251 nan 8.380 nan 0.000 0.430 26 F N 1.666 121.620 119.950 0.007 0.000 2.128 26 F HA 0.116 4.643 4.527 0.000 0.000 0.295 26 F C 2.185 177.943 175.800 -0.070 0.000 1.100 26 F CA 1.039 59.024 58.000 -0.025 0.000 1.260 26 F CB -0.670 38.315 39.000 -0.025 0.000 1.009 26 F HN -0.002 nan 8.300 nan 0.000 0.476 27 A N 0.816 123.474 122.820 -0.270 0.000 1.908 27 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 27 A C 2.350 179.693 177.584 -0.401 0.000 1.181 27 A CA 1.738 53.443 52.037 -0.554 0.000 0.627 27 A CB -0.771 17.857 19.000 -0.621 0.000 0.818 27 A HN 0.464 nan 8.150 nan 0.000 0.445 28 R N -0.877 119.522 120.500 -0.169 0.000 2.189 28 R HA -0.007 4.333 4.340 -0.001 0.000 0.218 28 R C 2.237 178.590 176.300 0.088 0.000 1.074 28 R CA 0.894 56.974 56.100 -0.033 0.000 0.991 28 R CB -0.181 30.139 30.300 0.033 0.000 0.883 28 R HN 0.513 nan 8.270 nan 0.000 0.457 29 R N 0.062 120.531 120.500 -0.053 0.000 2.115 29 R HA -0.029 4.311 4.340 -0.001 0.000 0.230 29 R C 1.755 177.938 176.300 -0.195 0.000 1.111 29 R CA 0.891 56.937 56.100 -0.090 0.000 0.976 29 R CB 0.043 30.294 30.300 -0.082 0.000 0.870 29 R HN 0.144 nan 8.270 nan 0.000 0.445 30 I N 0.349 120.735 120.570 -0.306 0.000 2.927 30 I HA 0.066 4.236 4.170 -0.001 0.000 0.268 30 I C 0.979 177.076 176.117 -0.034 0.000 1.153 30 I CA 0.626 61.689 61.300 -0.395 0.000 1.459 30 I CB -0.410 37.233 38.000 -0.595 0.000 1.149 30 I HN -0.001 nan 8.210 nan 0.000 0.443 31 L N 1.424 122.621 121.223 -0.045 0.000 2.322 31 L HA 0.313 4.652 4.340 -0.001 0.000 0.279 31 L C 0.672 177.522 176.870 -0.032 0.000 1.036 31 L CA -0.567 54.263 54.840 -0.016 0.000 0.807 31 L CB 1.507 43.466 42.059 -0.166 0.000 1.226 31 L HN 0.153 nan 8.230 nan 0.000 0.433 32 T N -3.061 111.446 114.554 -0.078 0.000 2.860 32 T HA 0.048 4.398 4.350 -0.001 0.000 0.299 32 T C 0.721 175.311 174.700 -0.183 0.000 1.045 32 T CA -0.699 61.241 62.100 -0.266 0.000 1.071 32 T CB 0.964 69.746 68.868 -0.144 0.000 0.985 32 T HN 0.506 nan 8.240 nan 0.000 0.537 33 D N 0.767 121.051 120.400 -0.194 0.000 2.190 33 D HA -0.113 4.527 4.640 -0.001 0.000 0.200 33 D C 2.156 178.421 176.300 -0.059 0.000 0.992 33 D CA 1.358 55.297 54.000 -0.101 0.000 0.854 33 D CB -0.443 40.313 40.800 -0.074 0.000 0.936 33 D HN 0.605 nan 8.370 nan 0.000 0.462 34 S N -0.005 115.663 115.700 -0.053 0.000 2.356 34 S HA -0.154 4.315 4.470 -0.001 0.000 0.223 34 S C 1.705 176.308 174.600 0.005 0.000 1.032 34 S CA 1.067 59.257 58.200 -0.016 0.000 1.005 34 S CB -0.042 63.151 63.200 -0.011 0.000 0.867 34 S HN 0.247 nan 8.310 nan 0.000 0.449 35 E N 0.452 120.657 120.200 0.010 0.000 2.268 35 E HA -0.044 4.305 4.350 -0.001 0.000 0.195 35 E C 1.935 178.554 176.600 0.032 0.000 0.995 35 E CA 0.650 57.092 56.400 0.071 0.000 0.836 35 E CB -0.177 29.582 29.700 0.098 0.000 0.763 35 E HN 0.472 nan 8.360 nan 0.000 0.491 36 L N 0.860 122.036 121.223 -0.077 0.000 2.191 36 L HA -0.195 4.145 4.340 -0.001 0.000 0.212 36 L C 2.523 179.215 176.870 -0.296 0.000 1.103 36 L CA 0.999 55.695 54.840 -0.240 0.000 0.769 36 L CB -0.238 41.659 42.059 -0.271 0.000 0.908 36 L HN 0.182 nan 8.230 nan 0.000 0.438 37 E N 0.148 120.297 120.200 -0.085 0.000 2.038 37 E HA -0.292 4.058 4.350 -0.001 0.000 0.195 37 E C 2.146 178.730 176.600 -0.026 0.000 1.000 37 E CA 1.581 57.979 56.400 -0.004 0.000 0.803 37 E CB 0.043 29.763 29.700 0.033 0.000 0.750 37 E HN 0.531 nan 8.360 nan 0.000 0.448 38 Q N -0.466 119.331 119.800 -0.005 0.000 2.119 38 Q HA -0.149 4.191 4.340 -0.001 0.000 0.201 38 Q C 1.999 177.797 176.000 -0.335 0.000 0.972 38 Q CA 1.504 57.297 55.803 -0.016 0.000 0.847 38 Q CB -0.288 28.581 28.738 0.220 0.000 0.903 38 Q HN 0.340 nan 8.270 nan 0.000 0.433 39 F N 0.922 120.469 119.950 -0.672 0.000 2.095 39 F HA -0.239 4.287 4.527 -0.001 0.000 0.298 39 F C 1.809 177.295 175.800 -0.523 0.000 1.104 39 F CA 1.922 59.288 58.000 -1.056 0.000 1.232 39 F CB -0.306 38.290 39.000 -0.672 0.000 0.987 39 F HN 0.122 nan 8.300 nan 0.000 0.475 40 H N -0.770 118.107 119.070 -0.320 0.000 2.421 40 H HA -0.026 4.530 4.556 -0.001 0.000 0.298 40 H C 2.219 177.368 175.328 -0.299 0.000 1.087 40 H CA 0.589 56.447 56.048 -0.317 0.000 1.330 40 H CB -0.171 29.530 29.762 -0.102 0.000 1.388 40 H HN 0.387 nan 8.280 nan 0.000 0.526 41 A N 0.509 123.248 122.820 -0.135 0.000 2.119 41 A HA -0.016 4.304 4.320 -0.001 0.000 0.216 41 A C 1.405 178.890 177.584 -0.165 0.000 1.152 41 A CA 0.142 52.109 52.037 -0.116 0.000 0.708 41 A CB -0.004 18.959 19.000 -0.063 0.000 0.805 41 A HN 0.243 nan 8.150 nan 0.000 0.460 42 S N -0.435 115.088 115.700 -0.295 0.000 2.572 42 S HA 0.209 4.679 4.470 -0.001 0.000 0.279 42 S C 0.770 175.253 174.600 -0.195 0.000 1.341 42 S CA -0.184 57.872 58.200 -0.241 0.000 1.043 42 S CB 0.527 63.508 63.200 -0.364 0.000 0.887 42 S HN 0.441 nan 8.310 nan 0.000 0.516 43 K N 1.932 122.271 120.400 -0.103 0.000 2.358 43 K HA 0.207 4.527 4.320 -0.001 0.000 0.197 43 K C -0.038 176.529 176.600 -0.055 0.000 1.025 43 K CA 0.088 56.327 56.287 -0.081 0.000 1.104 43 K CB 0.395 32.865 32.500 -0.050 0.000 0.855 43 K HN 0.475 nan 8.250 nan 0.000 0.531 44 Q N 0.802 120.580 119.800 -0.036 0.000 3.230 44 Q HA 0.144 4.484 4.340 -0.001 0.000 0.303 44 Q C 0.047 176.076 176.000 0.049 0.000 0.884 44 Q CA 0.014 55.824 55.803 0.011 0.000 0.859 44 Q CB 1.377 30.141 28.738 0.043 0.000 1.432 44 Q HN 0.251 nan 8.270 nan 0.000 0.403 45 Q N -0.295 119.478 119.800 -0.045 0.000 2.124 45 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 45 Q C 1.814 177.986 176.000 0.286 0.000 0.977 45 Q CA 1.637 57.408 55.803 -0.054 0.000 0.850 45 Q CB 0.128 28.589 28.738 -0.462 0.000 0.901 45 Q HN 0.608 nan 8.270 nan 0.000 0.429 46 G N 1.132 110.050 108.800 0.197 0.000 2.418 46 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.217 46 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.217 46 G C 1.362 176.383 174.900 0.201 0.000 1.158 46 G CA 0.547 45.773 45.100 0.210 0.000 0.771 46 G HN 0.207 nan 8.290 nan 0.000 0.545 47 R N -0.745 119.853 120.500 0.163 0.000 2.075 47 R HA 0.016 4.355 4.340 -0.001 0.000 0.232 47 R C 2.329 178.748 176.300 0.199 0.000 1.126 47 R CA 1.131 57.314 56.100 0.138 0.000 0.963 47 R CB -0.657 29.698 30.300 0.091 0.000 0.858 47 R HN 0.421 nan 8.270 nan 0.000 0.435 48 F N 1.589 121.609 119.950 0.116 0.000 2.065 48 F HA -0.265 4.262 4.527 -0.001 0.000 0.298 48 F C 2.112 178.019 175.800 0.179 0.000 1.112 48 F CA 1.429 59.522 58.000 0.154 0.000 1.212 48 F CB -0.182 38.934 39.000 0.193 0.000 0.975 48 F HN -0.046 nan 8.300 nan 0.000 0.476 49 L N 0.602 122.160 121.223 0.559 0.000 2.093 49 L HA 0.030 4.370 4.340 -0.001 0.000 0.208 49 L C 2.454 179.434 176.870 0.184 0.000 1.085 49 L CA 1.849 56.890 54.840 0.336 0.000 0.755 49 L CB -1.339 40.871 42.059 0.252 0.000 0.904 49 L HN 0.182 nan 8.230 nan 0.000 0.435 50 A N -0.544 122.378 122.820 0.171 0.000 1.908 50 A HA -0.265 4.055 4.320 -0.001 0.000 0.218 50 A C 2.366 180.042 177.584 0.153 0.000 1.181 50 A CA 2.084 54.204 52.037 0.137 0.000 0.627 50 A CB -0.522 18.536 19.000 0.096 0.000 0.818 50 A HN 0.491 nan 8.150 nan 0.000 0.445 51 K N -1.011 119.441 120.400 0.086 0.000 2.057 51 K HA -0.096 4.224 4.320 -0.001 0.000 0.207 51 K C 2.286 178.896 176.600 0.017 0.000 1.049 51 K CA 1.134 57.442 56.287 0.035 0.000 0.931 51 K CB -0.130 32.350 32.500 -0.034 0.000 0.714 51 K HN 0.266 nan 8.250 nan 0.000 0.440 52 R N 0.023 120.517 120.500 -0.010 0.000 2.090 52 R HA -0.079 4.261 4.340 -0.001 0.000 0.228 52 R C 2.135 178.469 176.300 0.057 0.000 1.110 52 R CA 0.984 57.076 56.100 -0.013 0.000 0.973 52 R CB -0.714 29.572 30.300 -0.024 0.000 0.869 52 R HN 0.220 nan 8.270 nan 0.000 0.440 53 F N 1.711 121.636 119.950 -0.041 0.000 2.095 53 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 53 F C 2.345 178.180 175.800 0.059 0.000 1.104 53 F CA 1.696 59.683 58.000 -0.022 0.000 1.232 53 F CB -0.303 38.678 39.000 -0.033 0.000 0.987 53 F HN 0.050 nan 8.300 nan 0.000 0.475 54 A N 0.203 123.169 122.820 0.243 0.000 1.902 54 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 54 A C 2.376 179.951 177.584 -0.013 0.000 1.181 54 A CA 1.808 53.923 52.037 0.129 0.000 0.623 54 A CB -1.574 17.513 19.000 0.145 0.000 0.818 54 A HN 0.503 nan 8.150 nan 0.000 0.443 55 A N -0.158 122.646 122.820 -0.026 0.000 1.902 55 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 55 A C 2.123 179.596 177.584 -0.186 0.000 1.181 55 A CA 1.825 53.813 52.037 -0.082 0.000 0.623 55 A CB -0.405 18.556 19.000 -0.064 0.000 0.818 55 A HN 0.560 nan 8.150 nan 0.000 0.443 56 K N -0.370 119.914 120.400 -0.193 0.000 2.062 56 K HA -0.090 4.230 4.320 -0.001 0.000 0.205 56 K C 1.958 178.219 176.600 -0.565 0.000 1.051 56 K CA 1.285 57.338 56.287 -0.390 0.000 0.941 56 K CB -0.167 32.318 32.500 -0.026 0.000 0.719 56 K HN 0.564 nan 8.250 nan 0.000 0.440 57 E N 0.898 120.882 120.200 -0.359 0.000 2.051 57 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 57 E C 2.159 178.582 176.600 -0.295 0.000 0.991 57 E CA 1.145 57.336 56.400 -0.349 0.000 0.799 57 E CB -0.147 29.407 29.700 -0.244 0.000 0.748 57 E HN 0.311 nan 8.360 nan 0.000 0.449 58 A N 1.716 124.402 122.820 -0.223 0.000 1.908 58 A HA -0.156 4.164 4.320 -0.001 0.000 0.218 58 A C 2.437 179.883 177.584 -0.230 0.000 1.181 58 A CA 1.924 53.859 52.037 -0.170 0.000 0.627 58 A CB -0.636 18.300 19.000 -0.107 0.000 0.818 58 A HN 0.297 nan 8.150 nan 0.000 0.445 59 A N 0.222 122.819 122.820 -0.371 0.000 1.933 59 A HA -0.098 4.222 4.320 -0.001 0.000 0.218 59 A C 2.520 179.859 177.584 -0.408 0.000 1.175 59 A CA 2.381 54.169 52.037 -0.414 0.000 0.628 59 A CB -0.970 17.642 19.000 -0.647 0.000 0.814 59 A HN 1.063 nan 8.150 nan 0.000 0.444 60 S N -0.108 115.229 115.700 -0.605 0.000 2.402 60 S HA -0.150 4.319 4.470 -0.001 0.000 0.229 60 S C 1.810 176.335 174.600 -0.125 0.000 1.021 60 S CA 1.434 59.472 58.200 -0.270 0.000 0.974 60 S CB -0.323 62.680 63.200 -0.328 0.000 0.800 60 S HN 0.618 nan 8.310 nan 0.000 0.484 61 K N 1.475 121.785 120.400 -0.150 0.000 2.103 61 K HA 0.208 4.528 4.320 -0.001 0.000 0.204 61 K C 2.551 179.119 176.600 -0.053 0.000 1.052 61 K CA 0.972 57.208 56.287 -0.085 0.000 0.945 61 K CB -0.486 31.966 32.500 -0.080 0.000 0.722 61 K HN 0.476 nan 8.250 nan 0.000 0.443 62 A N 1.360 124.145 122.820 -0.058 0.000 1.972 62 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 62 A C 2.048 179.631 177.584 -0.001 0.000 1.169 62 A CA 1.125 53.148 52.037 -0.025 0.000 0.635 62 A CB -0.405 18.581 19.000 -0.022 0.000 0.810 62 A HN 0.207 nan 8.150 nan 0.000 0.446 63 L N -1.246 119.986 121.223 0.015 0.000 2.217 63 L HA 0.166 4.506 4.340 -0.001 0.000 0.211 63 L C 1.707 178.586 176.870 0.015 0.000 1.107 63 L CA 1.881 56.744 54.840 0.039 0.000 0.783 63 L CB -0.250 41.868 42.059 0.099 0.000 0.919 63 L HN 0.733 nan 8.230 nan 0.000 0.442 64 G N -2.452 106.348 108.800 -0.000 0.000 2.176 64 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.232 64 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.232 64 G C 0.950 175.844 174.900 -0.011 0.000 0.986 64 G CA 0.822 45.917 45.100 -0.007 0.000 0.643 64 G HN 0.461 nan 8.290 nan 0.000 0.522 65 T N -1.812 112.737 114.554 -0.008 0.000 2.990 65 T HA 0.520 4.869 4.350 -0.001 0.000 0.249 65 T C 2.149 176.829 174.700 -0.032 0.000 1.039 65 T CA 1.448 63.539 62.100 -0.015 0.000 1.036 65 T CB 0.718 69.582 68.868 -0.006 0.000 0.994 65 T HN 2.270 nan 8.240 nan 0.000 0.489 66 G N 2.293 111.064 108.800 -0.048 0.000 2.692 66 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.248 66 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.248 66 G C -0.348 174.485 174.900 -0.112 0.000 1.340 66 G CA -0.310 44.736 45.100 -0.091 0.000 0.896 66 G HN 0.493 nan 8.290 nan 0.000 0.570 67 I N 2.311 122.770 120.570 -0.185 0.000 2.243 67 I HA 0.566 4.736 4.170 -0.001 0.000 0.297 67 I C 1.057 177.099 176.117 -0.126 0.000 1.161 67 I CA 1.076 62.233 61.300 -0.238 0.000 1.298 67 I CB -1.069 36.635 38.000 -0.493 0.000 1.475 67 I HN 1.406 nan 8.210 nan 0.000 0.561 68 A N 4.925 127.696 122.820 -0.082 0.000 2.483 68 A HA 0.509 4.828 4.320 -0.001 0.000 0.294 68 A C -0.194 177.367 177.584 -0.039 0.000 1.077 68 A CA -0.452 51.556 52.037 -0.049 0.000 0.633 68 A CB 0.826 19.804 19.000 -0.037 0.000 1.318 68 A HN 0.334 nan 8.150 nan 0.000 0.455 69 Q N -1.239 118.544 119.800 -0.029 0.000 2.461 69 Q HA -0.244 4.096 4.340 -0.001 0.000 0.273 69 Q C 1.140 177.122 176.000 -0.031 0.000 1.163 69 Q CA 2.393 58.181 55.803 -0.025 0.000 0.929 69 Q CB -2.095 26.630 28.738 -0.023 0.000 1.334 69 Q HN 2.801 nan 8.270 nan 0.000 0.499 70 G N -2.286 106.493 108.800 -0.034 0.000 2.199 70 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.254 70 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.254 70 G C 0.199 175.064 174.900 -0.058 0.000 0.982 70 G CA 0.113 45.190 45.100 -0.039 0.000 0.632 70 G HN 0.385 nan 8.290 nan 0.000 0.529 71 V N 2.587 122.462 119.914 -0.064 0.000 2.432 71 V HA 0.620 4.740 4.120 -0.001 0.000 0.271 71 V C 0.958 176.996 176.094 -0.093 0.000 1.046 71 V CA 0.529 62.777 62.300 -0.087 0.000 0.945 71 V CB 1.052 32.849 31.823 -0.044 0.000 0.992 71 V HN 0.791 nan 8.190 nan 0.000 0.471 72 T N 1.075 115.562 114.554 -0.111 0.000 2.940 72 T HA 0.511 4.861 4.350 -0.001 0.000 0.288 72 T C 0.742 175.417 174.700 -0.041 0.000 1.045 72 T CA -0.523 61.514 62.100 -0.105 0.000 1.018 72 T CB 1.100 69.921 68.868 -0.079 0.000 1.151 72 T HN 0.192 nan 8.240 nan 0.000 0.529 73 F N 0.049 120.001 119.950 0.002 0.000 2.202 73 F HA -0.048 4.479 4.527 -0.000 0.000 0.301 73 F C 2.463 178.366 175.800 0.172 0.000 1.082 73 F CA 1.528 59.582 58.000 0.090 0.000 1.313 73 F CB -0.574 38.389 39.000 -0.062 0.000 1.024 73 F HN 0.754 nan 8.300 nan 0.000 0.495 74 H N -1.348 117.831 119.070 0.181 0.000 2.559 74 H HA -0.087 4.469 4.556 -0.001 0.000 0.273 74 H C 0.876 176.175 175.328 -0.048 0.000 1.000 74 H CA 0.264 56.352 56.048 0.065 0.000 1.195 74 H CB -0.038 29.742 29.762 0.030 0.000 1.368 74 H HN 0.164 nan 8.280 nan 0.000 0.592 75 D N 0.048 120.397 120.400 -0.085 0.000 2.349 75 D HA 0.016 4.655 4.640 -0.001 0.000 0.224 75 D C -0.531 175.363 176.300 -0.678 0.000 1.029 75 D CA 0.515 54.258 54.000 -0.429 0.000 0.879 75 D CB 0.138 40.549 40.800 -0.648 0.000 0.906 75 D HN 0.217 nan 8.370 nan 0.000 0.528 76 F N -0.140 119.826 119.950 0.027 0.000 2.529 76 F HA 0.368 4.895 4.527 -0.001 0.000 0.320 76 F C 0.375 176.187 175.800 0.020 0.000 1.118 76 F CA -0.791 57.212 58.000 0.006 0.000 0.915 76 F CB 2.056 41.052 39.000 -0.006 0.000 1.161 76 F HN -0.480 nan 8.300 nan 0.000 0.445 77 T N 4.386 119.027 114.554 0.145 0.000 2.824 77 T HA 0.605 4.955 4.350 -0.001 0.000 0.282 77 T C -0.639 174.090 174.700 0.049 0.000 0.993 77 T CA -0.416 61.734 62.100 0.083 0.000 0.967 77 T CB 1.269 70.159 68.868 0.036 0.000 0.960 77 T HN 0.178 nan 8.240 nan 0.000 0.441 78 I N 3.589 124.173 120.570 0.023 0.000 2.336 78 I HA 0.467 4.637 4.170 -0.001 0.000 0.292 78 I C 0.725 176.789 176.117 -0.087 0.000 0.991 78 I CA 0.137 61.399 61.300 -0.063 0.000 1.227 78 I CB 1.386 39.329 38.000 -0.095 0.000 1.366 78 I HN 0.762 nan 8.210 nan 0.000 0.466 79 S N 4.367 119.964 115.700 -0.172 0.000 2.841 79 S HA 0.776 5.246 4.470 -0.001 0.000 0.318 79 S C -0.834 173.523 174.600 -0.404 0.000 1.127 79 S CA -0.778 57.348 58.200 -0.123 0.000 0.883 79 S CB 1.584 64.776 63.200 -0.014 0.000 1.271 79 S HN 0.553 nan 8.310 nan 0.000 0.567 80 H N -0.041 119.041 119.070 0.021 0.000 2.961 80 H HA 0.573 5.129 4.556 -0.001 0.000 0.371 80 H C -1.052 174.287 175.328 0.018 0.000 1.190 80 H CA -0.558 55.501 56.048 0.017 0.000 1.138 80 H CB 1.188 30.962 29.762 0.019 0.000 1.816 80 H HN 0.813 nan 8.280 nan 0.000 0.551 81 D N 0.046 120.522 120.400 0.128 0.000 2.478 81 D HA 0.058 4.697 4.640 -0.001 0.000 0.269 81 D C 0.988 177.339 176.300 0.084 0.000 1.232 81 D CA -0.787 53.262 54.000 0.082 0.000 1.059 81 D CB 0.786 41.618 40.800 0.052 0.000 1.104 81 D HN 0.701 nan 8.370 nan 0.000 0.566 82 K N -0.625 119.809 120.400 0.055 0.000 2.283 82 K HA -0.038 4.282 4.320 -0.001 0.000 0.202 82 K C 1.577 178.200 176.600 0.038 0.000 1.048 82 K CA 1.043 57.356 56.287 0.043 0.000 0.948 82 K CB -0.403 32.116 32.500 0.031 0.000 0.742 82 K HN 0.363 nan 8.250 nan 0.000 0.458 83 L N 0.037 121.286 121.223 0.044 0.000 2.607 83 L HA 0.255 4.594 4.340 -0.001 0.000 0.228 83 L C 1.031 177.927 176.870 0.044 0.000 1.123 83 L CA 0.366 55.228 54.840 0.037 0.000 0.890 83 L CB 0.282 42.361 42.059 0.034 0.000 1.103 83 L HN 0.626 nan 8.230 nan 0.000 0.468 84 G N 0.564 109.404 108.800 0.068 0.000 2.179 84 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.220 84 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.220 84 G C 0.327 175.332 174.900 0.176 0.000 0.990 84 G CA -0.134 45.016 45.100 0.083 0.000 0.646 84 G HN 0.299 nan 8.290 nan 0.000 0.517 85 K N 2.067 122.546 120.400 0.132 0.000 2.412 85 K HA 0.351 4.670 4.320 -0.001 0.000 0.281 85 K C -1.958 174.702 176.600 0.099 0.000 1.027 85 K CA -1.118 55.233 56.287 0.108 0.000 0.989 85 K CB 0.808 33.346 32.500 0.064 0.000 0.935 85 K HN 0.155 nan 8.250 nan 0.000 0.475 86 P HA 0.126 nan 4.420 nan 0.000 0.279 86 P C -0.980 176.223 177.300 -0.162 0.000 1.239 86 P CA -0.077 62.892 63.100 -0.218 0.000 0.789 86 P CB 0.786 32.398 31.700 -0.147 0.000 0.933 87 L N 2.804 123.891 121.223 -0.227 0.000 2.362 87 L HA 0.553 4.893 4.340 -0.001 0.000 0.271 87 L C -0.196 176.608 176.870 -0.111 0.000 1.002 87 L CA -1.189 53.577 54.840 -0.124 0.000 0.818 87 L CB 2.023 44.029 42.059 -0.089 0.000 1.298 87 L HN 0.232 nan 8.230 nan 0.000 0.420 88 L N 4.094 125.277 121.223 -0.066 0.000 2.325 88 L HA 0.640 4.979 4.340 -0.001 0.000 0.281 88 L C -0.994 175.873 176.870 -0.005 0.000 1.004 88 L CA 0.045 54.871 54.840 -0.023 0.000 0.823 88 L CB 1.312 43.369 42.059 -0.004 0.000 1.236 88 L HN 0.394 nan 8.230 nan 0.000 0.415 89 I N 5.797 126.376 120.570 0.014 0.000 2.465 89 I HA 0.393 4.563 4.170 -0.001 0.000 0.291 89 I C -0.626 175.494 176.117 0.006 0.000 1.014 89 I CA -0.666 60.635 61.300 0.001 0.000 1.093 89 I CB 1.843 39.835 38.000 -0.013 0.000 1.267 89 I HN 0.485 nan 8.210 nan 0.000 0.431 90 L N 5.194 126.401 121.223 -0.027 0.000 2.360 90 L HA 0.640 4.980 4.340 -0.001 0.000 0.271 90 L C 0.251 177.046 176.870 -0.124 0.000 1.057 90 L CA -0.226 54.552 54.840 -0.102 0.000 0.803 90 L CB 1.664 43.664 42.059 -0.097 0.000 1.207 90 L HN 0.748 nan 8.230 nan 0.000 0.445 91 S N -0.274 115.310 115.700 -0.194 0.000 2.776 91 S HA 0.860 5.330 4.470 -0.001 0.000 0.292 91 S C 0.052 174.548 174.600 -0.173 0.000 1.187 91 S CA -0.249 57.866 58.200 -0.142 0.000 0.834 91 S CB 1.266 64.406 63.200 -0.100 0.000 1.199 91 S HN 1.141 nan 8.310 nan 0.000 0.514 92 G N 1.027 109.758 108.800 -0.116 0.000 2.594 92 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.297 92 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.297 92 G C 0.634 175.465 174.900 -0.115 0.000 1.273 92 G CA 0.874 45.910 45.100 -0.106 0.000 0.974 92 G HN 0.763 nan 8.290 nan 0.000 0.552 93 Q N -0.257 119.474 119.800 -0.116 0.000 2.124 93 Q HA -0.047 4.293 4.340 -0.001 0.000 0.202 93 Q C 3.215 179.140 176.000 -0.124 0.000 0.977 93 Q CA 2.681 58.423 55.803 -0.101 0.000 0.850 93 Q CB -0.940 27.747 28.738 -0.085 0.000 0.901 93 Q HN 0.977 nan 8.270 nan 0.000 0.429 94 A N 0.617 123.312 122.820 -0.208 0.000 1.908 94 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 94 A C 2.292 179.787 177.584 -0.148 0.000 1.181 94 A CA 2.063 53.964 52.037 -0.226 0.000 0.627 94 A CB -0.730 17.945 19.000 -0.541 0.000 0.818 94 A HN 0.390 nan 8.150 nan 0.000 0.445 95 A N -0.305 122.423 122.820 -0.153 0.000 1.933 95 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 95 A C 1.930 179.474 177.584 -0.066 0.000 1.175 95 A CA 1.617 53.596 52.037 -0.096 0.000 0.628 95 A CB -0.521 18.424 19.000 -0.091 0.000 0.814 95 A HN 0.649 nan 8.150 nan 0.000 0.444 96 E N -0.582 119.578 120.200 -0.067 0.000 2.051 96 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 96 E C 1.858 178.435 176.600 -0.039 0.000 0.991 96 E CA 1.106 57.477 56.400 -0.047 0.000 0.799 96 E CB -0.267 29.406 29.700 -0.046 0.000 0.748 96 E HN 0.400 nan 8.360 nan 0.000 0.449 97 L N 0.836 122.034 121.223 -0.042 0.000 2.017 97 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 97 L C 2.389 179.247 176.870 -0.021 0.000 1.073 97 L CA 1.832 56.654 54.840 -0.029 0.000 0.745 97 L CB -1.281 40.762 42.059 -0.027 0.000 0.894 97 L HN 0.066 nan 8.230 nan 0.000 0.432 98 A N -1.609 121.197 122.820 -0.024 0.000 1.908 98 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 98 A C 2.530 180.104 177.584 -0.016 0.000 1.181 98 A CA 2.026 54.054 52.037 -0.015 0.000 0.627 98 A CB -0.720 18.271 19.000 -0.016 0.000 0.818 98 A HN 0.442 nan 8.150 nan 0.000 0.445 99 S N -0.320 115.366 115.700 -0.022 0.000 2.368 99 S HA -0.203 4.267 4.470 -0.001 0.000 0.225 99 S C 2.091 176.682 174.600 -0.015 0.000 1.030 99 S CA 1.570 59.758 58.200 -0.019 0.000 0.999 99 S CB -0.341 62.845 63.200 -0.023 0.000 0.844 99 S HN 0.722 nan 8.310 nan 0.000 0.459 100 Q N 0.463 120.253 119.800 -0.016 0.000 2.170 100 Q HA 0.011 4.350 4.340 -0.001 0.000 0.203 100 Q C 1.744 177.738 176.000 -0.009 0.000 0.976 100 Q CA 0.950 56.745 55.803 -0.012 0.000 0.858 100 Q CB -0.323 28.407 28.738 -0.013 0.000 0.907 100 Q HN 0.475 nan 8.270 nan 0.000 0.433 101 L N 0.320 121.538 121.223 -0.008 0.000 2.599 101 L HA -0.027 4.313 4.340 -0.001 0.000 0.230 101 L C 0.243 177.111 176.870 -0.003 0.000 1.141 101 L CA 0.218 55.055 54.840 -0.004 0.000 0.877 101 L CB -0.067 41.991 42.059 -0.002 0.000 1.009 101 L HN 0.266 nan 8.230 nan 0.000 0.447 102 Q N -0.908 118.889 119.800 -0.006 0.000 2.494 102 Q HA -0.171 4.169 4.340 -0.001 0.000 0.272 102 Q C -0.143 175.855 176.000 -0.004 0.000 1.145 102 Q CA -0.023 55.777 55.803 -0.005 0.000 0.943 102 Q CB -2.034 26.702 28.738 -0.003 0.000 1.338 102 Q HN 0.241 nan 8.270 nan 0.000 0.492 103 V N 1.715 121.626 119.914 -0.005 0.000 2.540 103 V HA -0.094 4.026 4.120 -0.001 0.000 0.297 103 V C 1.570 177.657 176.094 -0.012 0.000 1.024 103 V CA 1.710 64.007 62.300 -0.005 0.000 1.105 103 V CB 0.789 32.609 31.823 -0.005 0.000 0.938 103 V HN 0.439 nan 8.190 nan 0.000 0.482 104 E N 3.080 123.273 120.200 -0.012 0.000 2.541 104 E HA 0.203 4.552 4.350 -0.001 0.000 0.219 104 E C -0.109 176.469 176.600 -0.036 0.000 0.922 104 E CA -0.303 56.086 56.400 -0.018 0.000 1.095 104 E CB 0.733 30.429 29.700 -0.008 0.000 1.112 104 E HN 0.640 nan 8.360 nan 0.000 0.516 105 N N 1.230 119.903 118.700 -0.046 0.000 2.336 105 N HA 0.433 5.173 4.740 -0.001 0.000 0.290 105 N C -1.331 174.064 175.510 -0.192 0.000 1.058 105 N CA -0.412 52.565 53.050 -0.121 0.000 0.865 105 N CB 2.568 41.028 38.487 -0.044 0.000 1.581 105 N HN 0.017 nan 8.380 nan 0.000 0.480 106 I N 2.061 122.424 120.570 -0.345 0.000 2.466 106 I HA 0.307 4.476 4.170 -0.001 0.000 0.289 106 I C -0.683 175.154 176.117 -0.466 0.000 1.026 106 I CA -0.611 60.528 61.300 -0.268 0.000 1.078 106 I CB 1.703 39.629 38.000 -0.123 0.000 1.249 106 I HN 0.277 nan 8.210 nan 0.000 0.429 107 H N 6.130 125.195 119.070 -0.007 0.000 2.538 107 H HA 0.639 5.194 4.556 -0.001 0.000 0.353 107 H C -1.312 174.005 175.328 -0.019 0.000 1.109 107 H CA -0.802 55.239 56.048 -0.012 0.000 1.192 107 H CB 3.021 32.777 29.762 -0.009 0.000 1.555 107 H HN 0.337 nan 8.280 nan 0.000 0.518 108 L N 1.571 122.842 121.223 0.080 0.000 2.455 108 L HA 0.531 4.871 4.340 -0.001 0.000 0.264 108 L C -0.959 175.925 176.870 0.024 0.000 0.968 108 L CA -0.238 54.617 54.840 0.024 0.000 0.827 108 L CB 2.311 44.357 42.059 -0.021 0.000 1.317 108 L HN 0.510 nan 8.230 nan 0.000 0.407 109 S N 4.641 120.350 115.700 0.015 0.000 2.536 109 S HA 0.853 5.322 4.470 -0.001 0.000 0.287 109 S C -1.047 173.560 174.600 0.011 0.000 1.101 109 S CA -0.561 57.649 58.200 0.016 0.000 0.950 109 S CB 0.988 64.200 63.200 0.019 0.000 1.056 109 S HN 0.589 nan 8.310 nan 0.000 0.481 110 I N 2.396 122.977 120.570 0.018 0.000 2.608 110 I HA 0.606 4.775 4.170 -0.001 0.000 0.295 110 I C -0.342 175.794 176.117 0.030 0.000 1.049 110 I CA -0.583 60.730 61.300 0.022 0.000 1.063 110 I CB 2.292 40.303 38.000 0.019 0.000 1.248 110 I HN 0.561 nan 8.210 nan 0.000 0.424 111 S N 3.462 119.183 115.700 0.036 0.000 2.541 111 S HA 0.628 5.098 4.470 -0.001 0.000 0.271 111 S C -2.077 172.555 174.600 0.054 0.000 1.133 111 S CA -0.645 57.579 58.200 0.041 0.000 0.876 111 S CB 1.559 64.781 63.200 0.038 0.000 1.105 111 S HN 0.753 nan 8.310 nan 0.000 0.470 112 D N 1.819 122.250 120.400 0.052 0.000 2.645 112 D HA 0.585 5.225 4.640 -0.001 0.000 0.228 112 D C -0.409 175.926 176.300 0.058 0.000 1.148 112 D CA -0.526 53.514 54.000 0.066 0.000 0.860 112 D CB 1.268 42.102 40.800 0.056 0.000 1.548 112 D HN 0.396 nan 8.370 nan 0.000 0.460 113 E N -0.077 120.168 120.200 0.075 0.000 2.538 113 E HA 0.337 4.687 4.350 -0.001 0.000 0.232 113 E C 1.123 177.720 176.600 -0.005 0.000 0.830 113 E CA -0.824 55.607 56.400 0.052 0.000 0.916 113 E CB 1.441 31.198 29.700 0.096 0.000 1.567 113 E HN 0.320 nan 8.360 nan 0.000 0.389 114 R N -0.010 120.452 120.500 -0.063 0.000 2.083 114 R HA -0.156 4.184 4.340 -0.001 0.000 0.237 114 R C 1.718 177.781 176.300 -0.395 0.000 1.137 114 R CA 1.731 57.679 56.100 -0.253 0.000 0.951 114 R CB -0.239 29.837 30.300 -0.373 0.000 0.851 114 R HN 0.442 nan 8.270 nan 0.000 0.434 115 H N -3.441 115.558 119.070 -0.119 0.000 2.729 115 H HA 0.179 4.735 4.556 -0.001 0.000 0.263 115 H C -0.438 174.510 175.328 -0.633 0.000 0.961 115 H CA 0.083 55.893 56.048 -0.397 0.000 1.217 115 H CB 0.595 30.025 29.762 -0.553 0.000 1.447 115 H HN 0.047 nan 8.280 nan 0.000 0.496 116 Y N -0.180 120.190 120.300 0.116 0.000 2.477 116 Y HA 0.647 5.196 4.550 -0.001 0.000 0.347 116 Y C -0.177 175.760 175.900 0.062 0.000 0.981 116 Y CA -1.284 56.867 58.100 0.085 0.000 1.033 116 Y CB 1.790 40.298 38.460 0.079 0.000 1.245 116 Y HN 0.041 nan 8.280 nan 0.000 0.455 120 T N 0.654 115.203 114.554 -0.009 0.000 2.893 120 T HA 0.668 5.018 4.350 -0.001 0.000 0.293 120 T C -1.079 173.614 174.700 -0.011 0.000 1.027 120 T CA -0.442 61.650 62.100 -0.013 0.000 0.988 120 T CB 1.663 70.528 68.868 -0.005 0.000 1.043 120 T HN 1.055 nan 8.240 nan 0.000 0.461 121 V N 3.703 123.606 119.914 -0.018 0.000 2.709 121 V HA 0.627 4.746 4.120 -0.001 0.000 0.308 121 V C -0.791 175.312 176.094 0.015 0.000 1.062 121 V CA -0.797 61.499 62.300 -0.006 0.000 0.901 121 V CB 1.951 33.747 31.823 -0.045 0.000 1.003 121 V HN 0.777 nan 8.190 nan 0.000 0.425 122 I N 4.900 125.504 120.570 0.058 0.000 2.498 122 I HA 0.497 4.667 4.170 -0.001 0.000 0.290 122 I C -0.914 175.258 176.117 0.091 0.000 1.032 122 I CA -0.522 60.820 61.300 0.071 0.000 1.073 122 I CB 2.031 40.080 38.000 0.082 0.000 1.251 122 I HN 0.308 nan 8.210 nan 0.000 0.426 123 L N 5.561 126.818 121.223 0.058 0.000 2.317 123 L HA 0.603 4.942 4.340 -0.001 0.000 0.281 123 L C -0.318 176.585 176.870 0.055 0.000 1.024 123 L CA -0.437 54.430 54.840 0.045 0.000 0.810 123 L CB 1.767 43.842 42.059 0.027 0.000 1.240 123 L HN 0.616 nan 8.230 nan 0.000 0.427 124 E N 3.239 123.472 120.200 0.055 0.000 2.293 124 E HA 0.532 4.882 4.350 -0.001 0.000 0.270 124 E C -1.184 175.435 176.600 0.032 0.000 0.879 124 E CA -0.809 55.626 56.400 0.058 0.000 0.756 124 E CB 2.353 32.119 29.700 0.110 0.000 1.208 124 E HN 0.668 nan 8.360 nan 0.000 0.428 125 R N 0.000 120.515 120.500 0.024 0.000 2.786 125 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 125 R CA 0.000 56.109 56.100 0.014 0.000 0.921 125 R CB 0.000 30.305 30.300 0.009 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535