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 3by6_1_A DATA FIRST_RESID -1 DATA SEQUENCE QAMAITQKRP VYLQLVDRIK NEVATDVLSA NDQLPSVRET ALQEKINPNT DATA SEQUENCE VAKAYKELEA QKVIRTIPGK GTFITGNTAS VKNSNQNRLL ADLSQVIAEL DATA SEQUENCE IKSGVKGERI KKIVNDILG 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 176.001 176.000 0.001 0.000 1.003 -1 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 -1 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 0 A N 1.915 124.736 122.820 0.001 0.000 2.466 0 A HA 0.372 4.692 4.320 0.000 0.000 0.238 0 A C 0.715 178.299 177.584 0.001 0.000 1.074 0 A CA -0.120 51.918 52.037 0.001 0.000 0.774 0 A CB -0.099 18.902 19.000 0.002 0.000 1.015 0 A HN 0.455 nan 8.150 nan 0.000 0.498 1 M N 1.382 120.982 119.600 0.001 0.000 2.245 1 M HA 0.530 5.011 4.480 0.000 0.000 0.330 1 M C 0.181 176.482 176.300 0.001 0.000 1.098 1 M CA 0.110 55.411 55.300 0.001 0.000 1.172 1 M CB 0.365 32.965 32.600 0.001 0.000 1.467 1 M HN 0.719 nan 8.290 nan 0.000 0.454 2 A N 4.257 127.078 122.820 0.001 0.000 2.363 2 A HA 0.598 4.918 4.320 0.000 0.000 0.270 2 A C -0.239 177.346 177.584 0.001 0.000 1.121 2 A CA -0.736 51.302 52.037 0.002 0.000 0.800 2 A CB 0.132 19.133 19.000 0.002 0.000 1.052 2 A HN 0.755 nan 8.150 nan 0.000 0.493 3 I N 2.539 123.110 120.570 0.002 0.000 2.359 3 I HA 0.281 4.451 4.170 0.000 0.000 0.294 3 I C 0.941 177.059 176.117 0.002 0.000 0.987 3 I CA -0.074 61.227 61.300 0.002 0.000 1.225 3 I CB 1.079 39.080 38.000 0.002 0.000 1.366 3 I HN 0.734 nan 8.210 nan 0.000 0.466 4 T N 4.213 118.768 114.554 0.001 0.000 2.780 4 T HA 0.417 4.768 4.350 0.000 0.000 0.294 4 T C 0.081 174.781 174.700 0.000 0.000 0.949 4 T CA -0.785 61.315 62.100 -0.000 0.000 1.074 4 T CB 1.326 70.192 68.868 -0.002 0.000 0.910 4 T HN 0.429 nan 8.240 nan 0.000 0.501 5 Q N 1.851 121.652 119.800 0.001 0.000 2.199 5 Q HA 0.334 4.674 4.340 0.000 0.000 0.232 5 Q C 0.166 176.166 176.000 0.000 0.000 0.969 5 Q CA -0.825 54.980 55.803 0.003 0.000 0.925 5 Q CB 0.953 29.696 28.738 0.007 0.000 1.198 5 Q HN 0.789 nan 8.270 nan 0.000 0.494 6 K N 1.269 121.670 120.400 0.002 0.000 2.550 6 K HA -0.115 4.205 4.320 0.000 0.000 0.280 6 K C 0.070 176.667 176.600 -0.005 0.000 0.987 6 K CA 0.254 56.541 56.287 -0.000 0.000 1.048 6 K CB 0.448 32.952 32.500 0.006 0.000 0.879 6 K HN 0.425 nan 8.250 nan 0.000 0.491 7 R N 5.205 125.695 120.500 -0.017 0.000 2.442 7 R HA 0.138 4.478 4.340 0.000 0.000 0.291 7 R C -2.242 174.034 176.300 -0.041 0.000 1.069 7 R CA -1.373 54.705 56.100 -0.037 0.000 1.022 7 R CB 0.514 30.784 30.300 -0.051 0.000 0.976 7 R HN 0.370 nan 8.270 nan 0.000 0.443 8 P HA -0.084 nan 4.420 nan 0.000 0.266 8 P C 0.524 177.800 177.300 -0.041 0.000 1.195 8 P CA -0.138 62.963 63.100 0.002 0.000 0.768 8 P CB 0.697 32.447 31.700 0.082 0.000 0.838 9 V N 2.563 122.504 119.914 0.044 0.000 2.469 9 V HA -0.277 3.843 4.120 0.000 0.000 0.251 9 V C 2.035 178.155 176.094 0.043 0.000 1.064 9 V CA 2.218 64.540 62.300 0.037 0.000 1.066 9 V CB -1.650 30.208 31.823 0.059 0.000 0.667 9 V HN 0.665 nan 8.190 nan 0.000 0.461 10 Y N -0.619 119.689 120.300 0.014 0.000 2.373 10 Y HA -0.020 4.530 4.550 0.000 0.000 0.293 10 Y C 1.982 177.900 175.900 0.030 0.000 1.129 10 Y CA 1.189 59.303 58.100 0.023 0.000 1.226 10 Y CB -0.622 37.850 38.460 0.020 0.000 1.000 10 Y HN 0.170 nan 8.280 nan 0.000 0.549 11 L N 0.257 121.023 121.223 -0.762 0.000 2.270 11 L HA -0.086 4.254 4.340 0.000 0.000 0.210 11 L C 2.507 179.239 176.870 -0.229 0.000 1.104 11 L CA 0.854 55.351 54.840 -0.572 0.000 0.804 11 L CB -0.419 41.277 42.059 -0.606 0.000 0.937 11 L HN 0.286 nan 8.230 nan 0.000 0.450 12 Q N -0.364 119.344 119.800 -0.153 0.000 2.124 12 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 12 Q C 2.163 178.143 176.000 -0.033 0.000 0.977 12 Q CA 1.312 57.073 55.803 -0.071 0.000 0.850 12 Q CB -0.097 28.616 28.738 -0.043 0.000 0.901 12 Q HN 0.352 nan 8.270 nan 0.000 0.429 13 L N -0.149 121.068 121.223 -0.011 0.000 2.095 13 L HA -0.085 4.255 4.340 0.000 0.000 0.204 13 L C 2.050 178.941 176.870 0.036 0.000 1.080 13 L CA 1.140 56.002 54.840 0.036 0.000 0.759 13 L CB -0.346 41.764 42.059 0.085 0.000 0.914 13 L HN -0.068 nan 8.230 nan 0.000 0.439 14 V N 0.309 120.234 119.914 0.018 0.000 2.282 14 V HA -0.341 3.779 4.120 0.000 0.000 0.249 14 V C 2.336 178.421 176.094 -0.014 0.000 1.057 14 V CA 2.120 64.425 62.300 0.009 0.000 1.032 14 V CB -0.884 30.931 31.823 -0.014 0.000 0.645 14 V HN 0.459 nan 8.190 nan 0.000 0.447 15 D N -0.293 120.086 120.400 -0.034 0.000 2.104 15 D HA -0.212 4.428 4.640 0.000 0.000 0.194 15 D C 2.264 178.554 176.300 -0.016 0.000 0.994 15 D CA 1.781 55.764 54.000 -0.030 0.000 0.830 15 D CB -0.348 40.429 40.800 -0.038 0.000 0.959 15 D HN 0.345 nan 8.370 nan 0.000 0.452 16 R N 1.065 121.559 120.500 -0.009 0.000 2.080 16 R HA -0.066 4.274 4.340 0.000 0.000 0.236 16 R C 2.296 178.595 176.300 -0.002 0.000 1.137 16 R CA 1.210 57.309 56.100 -0.002 0.000 0.943 16 R CB -0.957 29.347 30.300 0.007 0.000 0.846 16 R HN 0.203 nan 8.270 nan 0.000 0.431 17 I N 0.391 120.961 120.570 -0.000 0.000 2.226 17 I HA -0.235 3.935 4.170 0.000 0.000 0.245 17 I C 2.450 178.555 176.117 -0.021 0.000 1.100 17 I CA 1.491 62.783 61.300 -0.014 0.000 1.374 17 I CB -0.283 37.700 38.000 -0.029 0.000 1.057 17 I HN 0.250 nan 8.210 nan 0.000 0.413 18 K N 0.756 121.145 120.400 -0.018 0.000 2.057 18 K HA -0.231 4.090 4.320 0.000 0.000 0.207 18 K C 1.930 178.522 176.600 -0.014 0.000 1.049 18 K CA 1.780 58.056 56.287 -0.017 0.000 0.931 18 K CB -0.073 32.418 32.500 -0.016 0.000 0.714 18 K HN 0.144 nan 8.250 nan 0.000 0.440 19 N N 0.626 119.319 118.700 -0.012 0.000 2.250 19 N HA -0.109 4.631 4.740 0.000 0.000 0.181 19 N C 1.220 176.725 175.510 -0.008 0.000 1.017 19 N CA 1.210 54.255 53.050 -0.010 0.000 0.866 19 N CB 0.188 38.670 38.487 -0.009 0.000 0.985 19 N HN 0.205 nan 8.380 nan 0.000 0.429 20 E N -0.431 119.764 120.200 -0.008 0.000 2.118 20 E HA -0.154 4.197 4.350 0.000 0.000 0.195 20 E C 1.830 178.425 176.600 -0.009 0.000 0.992 20 E CA 1.115 57.510 56.400 -0.008 0.000 0.804 20 E CB -0.004 29.692 29.700 -0.008 0.000 0.741 20 E HN 0.175 nan 8.360 nan 0.000 0.458 21 V N 1.328 121.235 119.914 -0.012 0.000 2.295 21 V HA -0.282 3.838 4.120 0.000 0.000 0.246 21 V C 2.364 178.454 176.094 -0.007 0.000 1.049 21 V CA 1.883 64.177 62.300 -0.010 0.000 1.024 21 V CB -0.730 31.085 31.823 -0.014 0.000 0.648 21 V HN 0.322 nan 8.190 nan 0.000 0.447 22 A N 0.528 123.344 122.820 -0.007 0.000 1.940 22 A HA -0.217 4.104 4.320 0.000 0.000 0.219 22 A C 2.248 179.830 177.584 -0.004 0.000 1.176 22 A CA 2.415 54.448 52.037 -0.005 0.000 0.631 22 A CB -0.796 18.201 19.000 -0.006 0.000 0.814 22 A HN 0.655 nan 8.150 nan 0.000 0.446 23 T N -4.566 109.986 114.554 -0.004 0.000 3.122 23 T HA 0.287 4.637 4.350 0.000 0.000 0.250 23 T C 0.386 175.085 174.700 -0.002 0.000 1.067 23 T CA 0.744 62.842 62.100 -0.003 0.000 0.966 23 T CB 0.000 68.867 68.868 -0.003 0.000 1.002 23 T HN 0.408 nan 8.240 nan 0.000 0.542 24 D N -0.258 120.141 120.400 -0.002 0.000 3.012 24 D HA -0.164 4.477 4.640 0.000 0.000 0.222 24 D C 0.959 177.259 176.300 0.000 0.000 1.167 24 D CA 0.710 54.710 54.000 -0.000 0.000 0.854 24 D CB -1.740 39.061 40.800 0.001 0.000 1.107 24 D HN 0.361 nan 8.370 nan 0.000 0.421 25 V N -0.655 119.258 119.914 -0.001 0.000 2.295 25 V HA -0.101 4.019 4.120 0.000 0.000 0.246 25 V C 1.583 177.676 176.094 -0.001 0.000 1.049 25 V CA 1.419 63.719 62.300 -0.001 0.000 1.024 25 V CB -0.225 31.596 31.823 -0.002 0.000 0.648 25 V HN 0.304 nan 8.190 nan 0.000 0.447 26 L N 0.260 121.481 121.223 -0.004 0.000 2.287 26 L HA 0.407 4.747 4.340 0.000 0.000 0.287 26 L C 0.001 176.871 176.870 0.001 0.000 1.022 26 L CA 0.100 54.937 54.840 -0.004 0.000 0.814 26 L CB 1.603 43.653 42.059 -0.014 0.000 1.217 26 L HN 0.078 nan 8.230 nan 0.000 0.420 27 S N 1.478 117.183 115.700 0.008 0.000 2.713 27 S HA 0.614 5.085 4.470 0.000 0.000 0.283 27 S C 0.201 174.814 174.600 0.022 0.000 1.161 27 S CA -0.732 57.476 58.200 0.013 0.000 0.999 27 S CB 1.686 64.895 63.200 0.015 0.000 1.039 27 S HN 0.694 nan 8.310 nan 0.000 0.548 28 A N 1.327 124.158 122.820 0.020 0.000 2.566 28 A HA 0.285 4.606 4.320 0.000 0.000 0.245 28 A C 0.686 178.296 177.584 0.044 0.000 1.056 28 A CA 0.192 52.245 52.037 0.025 0.000 0.757 28 A CB -1.135 17.873 19.000 0.013 0.000 0.979 28 A HN 1.024 nan 8.150 nan 0.000 0.508 29 N N -0.142 118.601 118.700 0.071 0.000 2.965 29 N HA -0.147 4.593 4.740 0.000 0.000 0.232 29 N C -0.816 174.831 175.510 0.228 0.000 0.913 29 N CA 1.137 54.257 53.050 0.117 0.000 0.981 29 N CB -1.317 37.187 38.487 0.028 0.000 1.077 29 N HN 0.777 nan 8.380 nan 0.000 0.589 30 D N 1.393 121.883 120.400 0.150 0.000 2.472 30 D HA 0.019 4.659 4.640 0.000 0.000 0.237 30 D C 0.615 176.983 176.300 0.113 0.000 1.141 30 D CA 0.302 54.375 54.000 0.122 0.000 0.875 30 D CB 0.525 41.349 40.800 0.041 0.000 1.192 30 D HN 0.208 nan 8.370 nan 0.000 0.450 31 Q N 1.355 121.156 119.800 0.002 0.000 2.313 31 Q HA 0.273 4.613 4.340 0.000 0.000 0.266 31 Q C -0.936 174.901 176.000 -0.272 0.000 0.989 31 Q CA -0.472 55.080 55.803 -0.418 0.000 0.890 31 Q CB 0.622 29.148 28.738 -0.354 0.000 1.200 31 Q HN 0.320 nan 8.270 nan 0.000 0.396 32 L N 6.453 127.471 121.223 -0.341 0.000 2.360 32 L HA 0.603 4.943 4.340 0.000 0.000 0.271 32 L C -2.321 174.474 176.870 -0.125 0.000 1.057 32 L CA -2.117 52.608 54.840 -0.191 0.000 0.803 32 L CB 1.066 42.980 42.059 -0.242 0.000 1.207 32 L HN 0.640 nan 8.230 nan 0.000 0.445 33 P HA 0.193 nan 4.420 nan 0.000 0.271 33 P C -0.990 176.378 177.300 0.113 0.000 1.244 33 P CA -0.384 62.732 63.100 0.026 0.000 0.793 33 P CB 0.301 32.031 31.700 0.049 0.000 0.984 34 S N -0.661 115.074 115.700 0.058 0.000 2.608 34 S HA 0.079 4.549 4.470 0.000 0.000 0.261 34 S C 1.376 175.958 174.600 -0.030 0.000 1.314 34 S CA -0.540 57.693 58.200 0.056 0.000 0.992 34 S CB -0.165 63.036 63.200 0.001 0.000 0.935 34 S HN 0.172 nan 8.310 nan 0.000 0.564 35 V N 1.529 121.332 119.914 -0.184 0.000 2.287 35 V HA -0.194 3.926 4.120 0.000 0.000 0.248 35 V C 2.931 178.901 176.094 -0.207 0.000 1.053 35 V CA 2.418 64.476 62.300 -0.404 0.000 1.027 35 V CB -1.142 30.472 31.823 -0.349 0.000 0.646 35 V HN 0.924 nan 8.190 nan 0.000 0.447 36 R N -0.032 120.399 120.500 -0.115 0.000 2.097 36 R HA -0.247 4.094 4.340 0.000 0.000 0.236 36 R C 2.375 178.642 176.300 -0.054 0.000 1.135 36 R CA 2.425 58.482 56.100 -0.072 0.000 0.934 36 R CB -0.315 29.957 30.300 -0.046 0.000 0.846 36 R HN 0.649 nan 8.270 nan 0.000 0.431 37 E N -0.939 119.239 120.200 -0.037 0.000 2.058 37 E HA -0.182 4.168 4.350 0.000 0.000 0.194 37 E C 2.007 178.600 176.600 -0.013 0.000 0.997 37 E CA 1.986 58.376 56.400 -0.017 0.000 0.801 37 E CB -0.142 29.556 29.700 -0.004 0.000 0.746 37 E HN 0.399 nan 8.360 nan 0.000 0.450 38 T N 0.848 115.394 114.554 -0.014 0.000 2.684 38 T HA -0.200 4.150 4.350 0.000 0.000 0.267 38 T C 2.017 176.699 174.700 -0.029 0.000 1.036 38 T CA 1.368 63.467 62.100 -0.001 0.000 1.148 38 T CB -0.343 68.538 68.868 0.022 0.000 0.863 38 T HN 0.291 nan 8.240 nan 0.000 0.436 39 A N 0.822 123.602 122.820 -0.066 0.000 1.940 39 A HA -0.028 4.292 4.320 0.000 0.000 0.219 39 A C 2.306 179.872 177.584 -0.030 0.000 1.176 39 A CA 1.305 53.309 52.037 -0.054 0.000 0.631 39 A CB -0.778 18.180 19.000 -0.070 0.000 0.814 39 A HN 0.483 nan 8.150 nan 0.000 0.446 40 L N -1.500 119.707 121.223 -0.026 0.000 2.095 40 L HA -0.168 4.172 4.340 0.000 0.000 0.204 40 L C 2.882 179.747 176.870 -0.009 0.000 1.080 40 L CA 1.305 56.135 54.840 -0.017 0.000 0.759 40 L CB -0.436 41.613 42.059 -0.017 0.000 0.914 40 L HN 0.450 nan 8.230 nan 0.000 0.439 41 Q N -0.424 119.372 119.800 -0.005 0.000 2.119 41 Q HA -0.151 4.190 4.340 0.000 0.000 0.201 41 Q C 1.425 177.427 176.000 0.003 0.000 0.972 41 Q CA 1.044 56.847 55.803 0.001 0.000 0.847 41 Q CB 0.196 28.938 28.738 0.007 0.000 0.903 41 Q HN 0.343 nan 8.270 nan 0.000 0.433 42 E N 0.220 120.422 120.200 0.004 0.000 2.474 42 E HA 0.042 4.392 4.350 0.000 0.000 0.195 42 E C -0.417 176.185 176.600 0.003 0.000 1.039 42 E CA -0.004 56.400 56.400 0.007 0.000 0.881 42 E CB 0.511 30.220 29.700 0.015 0.000 0.970 42 E HN 0.053 nan 8.360 nan 0.000 0.486 43 K N 0.732 121.130 120.400 -0.002 0.000 3.451 43 K HA -0.173 4.147 4.320 0.000 0.000 0.273 43 K C -0.591 176.008 176.600 -0.003 0.000 0.944 43 K CA 0.499 56.783 56.287 -0.004 0.000 0.734 43 K CB -1.632 30.867 32.500 -0.002 0.000 1.437 43 K HN 0.240 nan 8.250 nan 0.000 0.454 44 I N 0.262 120.828 120.570 -0.007 0.000 2.545 44 I HA 0.160 4.330 4.170 0.000 0.000 0.292 44 I C 0.488 176.595 176.117 -0.017 0.000 1.040 44 I CA -1.416 59.882 61.300 -0.004 0.000 1.068 44 I CB 1.875 39.877 38.000 0.004 0.000 1.251 44 I HN 0.202 nan 8.210 nan 0.000 0.424 45 N N 7.581 126.272 118.700 -0.014 0.000 2.357 45 N HA 0.001 4.741 4.740 0.000 0.000 0.257 45 N C -1.910 173.574 175.510 -0.044 0.000 1.250 45 N CA -0.622 52.413 53.050 -0.025 0.000 0.862 45 N CB 0.847 39.324 38.487 -0.017 0.000 1.066 45 N HN 0.262 nan 8.380 nan 0.000 0.468 46 P HA -0.151 nan 4.420 nan 0.000 0.216 46 P C 0.543 177.785 177.300 -0.096 0.000 1.150 46 P CA 1.214 64.260 63.100 -0.090 0.000 0.843 46 P CB 0.155 31.808 31.700 -0.079 0.000 0.787 47 N N -1.326 117.332 118.700 -0.069 0.000 2.104 47 N HA -0.116 4.624 4.740 0.000 0.000 0.190 47 N C 1.651 177.119 175.510 -0.070 0.000 1.024 47 N CA 1.708 54.717 53.050 -0.068 0.000 0.853 47 N CB -1.392 37.062 38.487 -0.055 0.000 1.008 47 N HN 0.165 nan 8.380 nan 0.000 0.424 48 T N 0.598 115.126 114.554 -0.044 0.000 2.746 48 T HA -0.039 4.311 4.350 0.000 0.000 0.267 48 T C 2.125 176.830 174.700 0.008 0.000 1.039 48 T CA 0.911 63.009 62.100 -0.002 0.000 1.142 48 T CB -0.402 68.490 68.868 0.039 0.000 0.866 48 T HN -0.015 nan 8.240 nan 0.000 0.444 49 V N 1.793 121.674 119.914 -0.056 0.000 2.392 49 V HA -0.175 3.946 4.120 0.000 0.000 0.249 49 V C 2.874 178.840 176.094 -0.214 0.000 1.059 49 V CA 1.675 63.889 62.300 -0.142 0.000 1.051 49 V CB -1.209 30.445 31.823 -0.283 0.000 0.658 49 V HN 0.538 nan 8.190 nan 0.000 0.455 50 A N -0.477 122.235 122.820 -0.179 0.000 1.929 50 A HA -0.204 4.116 4.320 0.000 0.000 0.216 50 A C 2.346 179.924 177.584 -0.010 0.000 1.176 50 A CA 1.905 53.870 52.037 -0.120 0.000 0.628 50 A CB -0.413 18.527 19.000 -0.100 0.000 0.816 50 A HN 0.501 nan 8.150 nan 0.000 0.444 51 K N -0.244 120.130 120.400 -0.044 0.000 2.002 51 K HA -0.115 4.205 4.320 0.000 0.000 0.209 51 K C 2.242 178.904 176.600 0.104 0.000 1.048 51 K CA 1.203 57.437 56.287 -0.089 0.000 0.930 51 K CB -0.377 31.937 32.500 -0.311 0.000 0.714 51 K HN 0.358 nan 8.250 nan 0.000 0.438 52 A N 0.652 123.624 122.820 0.254 0.000 1.896 52 A HA -0.240 4.080 4.320 0.000 0.000 0.220 52 A C 2.064 179.852 177.584 0.339 0.000 1.206 52 A CA 1.919 54.171 52.037 0.359 0.000 0.647 52 A CB -1.134 18.057 19.000 0.318 0.000 0.828 52 A HN 0.448 nan 8.150 nan 0.000 0.455 53 Y N -0.192 120.147 120.300 0.064 0.000 2.242 53 Y HA -0.118 4.432 4.550 0.000 0.000 0.291 53 Y C 2.407 178.331 175.900 0.039 0.000 1.137 53 Y CA 1.227 59.351 58.100 0.039 0.000 1.181 53 Y CB -0.503 37.969 38.460 0.020 0.000 0.989 53 Y HN 0.368 nan 8.280 nan 0.000 0.527 54 K N 0.301 120.820 120.400 0.198 0.000 2.009 54 K HA -0.273 4.047 4.320 0.000 0.000 0.210 54 K C 2.122 178.783 176.600 0.102 0.000 1.049 54 K CA 1.890 58.244 56.287 0.112 0.000 0.929 54 K CB -0.115 32.423 32.500 0.064 0.000 0.714 54 K HN 0.134 nan 8.250 nan 0.000 0.440 55 E N 0.827 121.110 120.200 0.138 0.000 2.049 55 E HA -0.205 4.145 4.350 0.000 0.000 0.198 55 E C 1.903 178.558 176.600 0.092 0.000 1.007 55 E CA 1.340 57.826 56.400 0.144 0.000 0.809 55 E CB -0.344 29.505 29.700 0.249 0.000 0.749 55 E HN 0.169 nan 8.360 nan 0.000 0.450 56 L N 0.980 122.252 121.223 0.082 0.000 2.081 56 L HA -0.173 4.168 4.340 0.000 0.000 0.212 56 L C 2.419 179.294 176.870 0.009 0.000 1.080 56 L CA 2.101 56.955 54.840 0.024 0.000 0.754 56 L CB -1.292 40.749 42.059 -0.029 0.000 0.893 56 L HN 0.372 nan 8.230 nan 0.000 0.433 57 E N -0.756 119.458 120.200 0.023 0.000 2.072 57 E HA -0.157 4.194 4.350 0.000 0.000 0.190 57 E C 2.256 178.872 176.600 0.025 0.000 0.982 57 E CA 0.997 57.409 56.400 0.020 0.000 0.803 57 E CB 0.065 29.785 29.700 0.033 0.000 0.755 57 E HN 0.410 nan 8.360 nan 0.000 0.453 58 A N 0.914 123.755 122.820 0.036 0.000 1.917 58 A HA -0.255 4.065 4.320 0.000 0.000 0.219 58 A C 1.989 179.589 177.584 0.026 0.000 1.182 58 A CA 1.722 53.778 52.037 0.033 0.000 0.633 58 A CB -0.536 18.489 19.000 0.043 0.000 0.819 58 A HN 0.355 nan 8.150 nan 0.000 0.448 59 Q N -1.030 118.785 119.800 0.025 0.000 2.444 59 Q HA 0.005 4.345 4.340 0.000 0.000 0.206 59 Q C -0.419 175.587 176.000 0.009 0.000 0.948 59 Q CA 0.286 56.099 55.803 0.017 0.000 0.946 59 Q CB 0.205 28.953 28.738 0.016 0.000 1.027 59 Q HN 0.489 nan 8.270 nan 0.000 0.513 60 K N -0.950 119.455 120.400 0.009 0.000 3.192 60 K HA -0.157 4.163 4.320 0.000 0.000 0.278 60 K C 0.477 177.076 176.600 -0.001 0.000 1.164 60 K CA 0.523 56.813 56.287 0.005 0.000 0.816 60 K CB -2.552 29.951 32.500 0.005 0.000 1.256 60 K HN 0.141 nan 8.250 nan 0.000 0.497 61 V N -0.114 119.795 119.914 -0.009 0.000 2.992 61 V HA 0.123 4.243 4.120 0.000 0.000 0.250 61 V C 1.400 177.476 176.094 -0.031 0.000 1.090 61 V CA 1.490 63.778 62.300 -0.020 0.000 1.101 61 V CB -0.271 31.537 31.823 -0.027 0.000 0.743 61 V HN 0.505 nan 8.190 nan 0.000 0.468 62 I N -0.725 119.822 120.570 -0.038 0.000 3.074 62 I HA 0.776 4.946 4.170 0.000 0.000 0.310 62 I C -0.911 175.204 176.117 -0.003 0.000 1.153 62 I CA -1.285 59.989 61.300 -0.044 0.000 0.993 62 I CB 2.551 40.463 38.000 -0.147 0.000 1.237 62 I HN 0.151 nan 8.210 nan 0.000 0.443 63 R N 0.897 121.420 120.500 0.037 0.000 2.740 63 R HA 0.669 5.009 4.340 0.000 0.000 0.273 63 R C -1.218 175.158 176.300 0.127 0.000 0.998 63 R CA -0.622 55.518 56.100 0.066 0.000 0.900 63 R CB 1.674 32.009 30.300 0.060 0.000 1.223 63 R HN 0.778 nan 8.270 nan 0.000 0.466 64 T N -0.414 114.208 114.554 0.114 0.000 2.824 64 T HA 0.596 4.947 4.350 0.000 0.000 0.280 64 T C 0.027 174.811 174.700 0.141 0.000 0.995 64 T CA -0.783 61.408 62.100 0.152 0.000 1.009 64 T CB 0.814 69.748 68.868 0.110 0.000 0.955 64 T HN 0.497 nan 8.240 nan 0.000 0.452 65 I N 4.074 124.761 120.570 0.194 0.000 2.362 65 I HA 0.340 4.510 4.170 0.000 0.000 0.289 65 I C -2.322 173.861 176.117 0.109 0.000 0.994 65 I CA -2.886 58.479 61.300 0.108 0.000 1.158 65 I CB 2.044 40.072 38.000 0.046 0.000 1.315 65 I HN 0.431 nan 8.210 nan 0.000 0.451 66 P HA -0.004 nan 4.420 nan 0.000 0.258 66 P C 0.903 178.238 177.300 0.058 0.000 1.172 66 P CA 0.918 64.051 63.100 0.055 0.000 0.762 66 P CB 0.420 32.141 31.700 0.034 0.000 0.764 67 G N 2.998 111.834 108.800 0.062 0.000 2.234 67 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 67 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 67 G C 1.086 176.036 174.900 0.083 0.000 0.987 67 G CA 0.720 45.855 45.100 0.059 0.000 0.625 67 G HN 0.530 nan 8.290 nan 0.000 0.532 68 K N -0.363 120.115 120.400 0.130 0.000 2.425 68 K HA 0.522 4.843 4.320 0.000 0.000 0.201 68 K C 1.443 178.211 176.600 0.279 0.000 1.128 68 K CA 1.651 58.066 56.287 0.213 0.000 1.000 68 K CB 0.758 33.397 32.500 0.231 0.000 0.961 68 K HN 1.663 nan 8.250 nan 0.000 0.555 69 G N -0.495 108.430 108.800 0.209 0.000 2.472 69 G HA2 -0.186 3.774 3.960 0.000 0.000 0.205 69 G HA3 -0.186 3.774 3.960 0.000 0.000 0.205 69 G C -0.922 174.018 174.900 0.068 0.000 1.270 69 G CA -0.502 44.640 45.100 0.070 0.000 0.974 69 G HN 0.015 nan 8.290 nan 0.000 0.542 70 T N 0.675 115.095 114.554 -0.223 0.000 2.807 70 T HA 0.702 5.052 4.350 0.000 0.000 0.279 70 T C -0.955 173.426 174.700 -0.532 0.000 0.993 70 T CA -0.032 61.969 62.100 -0.165 0.000 0.970 70 T CB 1.254 70.075 68.868 -0.079 0.000 0.950 70 T HN 0.552 nan 8.240 nan 0.000 0.441 71 F N 1.653 121.574 119.950 -0.049 0.000 2.576 71 F HA 0.519 5.046 4.527 0.000 0.000 0.313 71 F C 0.150 175.910 175.800 -0.067 0.000 1.078 71 F CA -1.505 56.468 58.000 -0.046 0.000 0.921 71 F CB 1.126 40.111 39.000 -0.026 0.000 1.232 71 F HN 0.269 nan 8.300 nan 0.000 0.459 72 I N 1.491 122.118 120.570 0.095 0.000 2.710 72 I HA -0.026 4.145 4.170 0.000 0.000 0.286 72 I C 1.081 177.241 176.117 0.072 0.000 1.181 72 I CA 0.300 61.623 61.300 0.039 0.000 1.430 72 I CB 0.431 38.444 38.000 0.020 0.000 1.367 72 I HN 0.597 nan 8.210 nan 0.000 0.577 73 T N 4.679 119.254 114.554 0.034 0.000 2.854 73 T HA 0.020 4.370 4.350 0.000 0.000 0.336 73 T C 1.360 176.072 174.700 0.020 0.000 1.095 73 T CA 0.674 62.789 62.100 0.025 0.000 1.118 73 T CB 0.507 69.380 68.868 0.009 0.000 1.025 73 T HN 0.869 nan 8.240 nan 0.000 0.549 74 G N 2.396 111.201 108.800 0.008 0.000 2.683 74 G HA2 -0.026 3.934 3.960 0.000 0.000 0.213 74 G HA3 -0.026 3.934 3.960 0.000 0.000 0.213 74 G C 0.827 175.727 174.900 -0.000 0.000 1.142 74 G CA -0.211 44.889 45.100 0.000 0.000 0.793 74 G HN 0.703 nan 8.290 nan 0.000 0.534 75 N N 1.001 119.701 118.700 0.000 0.000 3.259 75 N HA 0.129 4.869 4.740 0.000 0.000 0.308 75 N C 0.993 176.503 175.510 -0.000 0.000 1.334 75 N CA 0.069 53.119 53.050 -0.001 0.000 1.202 75 N CB 0.759 39.245 38.487 -0.001 0.000 1.485 75 N HN -0.045 nan 8.380 nan 0.000 0.549 76 T N -0.316 114.238 114.554 0.000 0.000 2.978 76 T HA 0.050 4.401 4.350 0.000 0.000 0.262 76 T C 1.845 176.545 174.700 -0.001 0.000 1.063 76 T CA 0.786 62.887 62.100 0.000 0.000 1.140 76 T CB 0.269 69.138 68.868 0.002 0.000 0.886 76 T HN 0.453 nan 8.240 nan 0.000 0.470 77 A N 0.712 123.532 122.820 -0.001 0.000 1.933 77 A HA -0.073 4.247 4.320 0.000 0.000 0.218 77 A C 2.500 180.083 177.584 -0.002 0.000 1.175 77 A CA 2.071 54.107 52.037 -0.001 0.000 0.628 77 A CB -0.918 18.081 19.000 -0.001 0.000 0.814 77 A HN 0.472 nan 8.150 nan 0.000 0.444 78 S N -0.634 115.066 115.700 -0.001 0.000 2.402 78 S HA -0.102 4.368 4.470 0.000 0.000 0.229 78 S C 1.854 176.453 174.600 -0.002 0.000 1.021 78 S CA 1.501 59.700 58.200 -0.001 0.000 0.974 78 S CB -0.450 62.750 63.200 -0.001 0.000 0.800 78 S HN 0.297 nan 8.310 nan 0.000 0.484 79 V N 1.858 121.770 119.914 -0.003 0.000 2.358 79 V HA -0.118 4.003 4.120 0.000 0.000 0.246 79 V C 2.496 178.588 176.094 -0.004 0.000 1.047 79 V CA 1.844 64.141 62.300 -0.004 0.000 1.035 79 V CB -0.608 31.211 31.823 -0.005 0.000 0.658 79 V HN 0.464 nan 8.190 nan 0.000 0.452 80 K N 0.227 120.624 120.400 -0.004 0.000 2.057 80 K HA -0.172 4.148 4.320 0.000 0.000 0.207 80 K C 2.090 178.689 176.600 -0.003 0.000 1.049 80 K CA 1.623 57.908 56.287 -0.003 0.000 0.931 80 K CB -0.302 32.196 32.500 -0.003 0.000 0.714 80 K HN 0.411 nan 8.250 nan 0.000 0.440 81 N N 0.518 119.216 118.700 -0.003 0.000 2.142 81 N HA -0.077 4.663 4.740 0.000 0.000 0.186 81 N C 1.786 177.295 175.510 -0.003 0.000 1.023 81 N CA 1.119 54.168 53.050 -0.002 0.000 0.852 81 N CB -0.270 38.216 38.487 -0.002 0.000 0.998 81 N HN 0.013 nan 8.380 nan 0.000 0.424 82 S N 1.007 116.706 115.700 -0.003 0.000 2.399 82 S HA -0.120 4.350 4.470 0.000 0.000 0.231 82 S C 1.712 176.310 174.600 -0.004 0.000 1.022 82 S CA 0.933 59.131 58.200 -0.003 0.000 0.983 82 S CB -0.281 62.918 63.200 -0.003 0.000 0.803 82 S HN 0.409 nan 8.310 nan 0.000 0.480 83 N N 1.534 120.231 118.700 -0.005 0.000 2.080 83 N HA -0.094 4.646 4.740 0.000 0.000 0.189 83 N C 1.764 177.270 175.510 -0.005 0.000 1.036 83 N CA 1.388 54.435 53.050 -0.006 0.000 0.846 83 N CB -0.328 38.155 38.487 -0.006 0.000 1.015 83 N HN 0.415 nan 8.380 nan 0.000 0.423 84 Q N -0.393 119.405 119.800 -0.004 0.000 2.197 84 Q HA -0.156 4.184 4.340 0.000 0.000 0.207 84 Q C 1.309 177.307 176.000 -0.004 0.000 0.984 84 Q CA 1.329 57.130 55.803 -0.004 0.000 0.869 84 Q CB -0.252 28.485 28.738 -0.003 0.000 0.906 84 Q HN 0.445 nan 8.270 nan 0.000 0.426 85 N N 0.458 119.156 118.700 -0.003 0.000 2.171 85 N HA -0.124 4.617 4.740 0.000 0.000 0.184 85 N C 1.539 177.046 175.510 -0.004 0.000 1.021 85 N CA 0.907 53.955 53.050 -0.003 0.000 0.854 85 N CB -0.267 38.219 38.487 -0.003 0.000 0.994 85 N HN 0.212 nan 8.380 nan 0.000 0.426 86 R N 0.288 120.785 120.500 -0.005 0.000 2.091 86 R HA -0.098 4.243 4.340 0.000 0.000 0.238 86 R C 1.475 177.771 176.300 -0.006 0.000 1.136 86 R CA 1.151 57.247 56.100 -0.006 0.000 0.959 86 R CB -0.255 30.040 30.300 -0.008 0.000 0.856 86 R HN 0.067 nan 8.270 nan 0.000 0.437 87 L N 0.878 122.098 121.223 -0.006 0.000 2.072 87 L HA -0.064 4.276 4.340 0.000 0.000 0.205 87 L C 2.265 179.132 176.870 -0.004 0.000 1.079 87 L CA 1.402 56.239 54.840 -0.005 0.000 0.752 87 L CB -0.720 41.336 42.059 -0.005 0.000 0.906 87 L HN 0.266 nan 8.230 nan 0.000 0.436 88 L N -1.170 120.051 121.223 -0.004 0.000 2.083 88 L HA -0.186 4.154 4.340 0.000 0.000 0.209 88 L C 2.605 179.473 176.870 -0.003 0.000 1.083 88 L CA 1.093 55.931 54.840 -0.003 0.000 0.752 88 L CB -0.679 41.378 42.059 -0.003 0.000 0.899 88 L HN 0.256 nan 8.230 nan 0.000 0.433 89 A N -0.071 122.747 122.820 -0.003 0.000 1.902 89 A HA -0.237 4.084 4.320 0.000 0.000 0.217 89 A C 1.902 179.483 177.584 -0.004 0.000 1.181 89 A CA 2.048 54.083 52.037 -0.003 0.000 0.623 89 A CB -0.469 18.529 19.000 -0.004 0.000 0.818 89 A HN 0.361 nan 8.150 nan 0.000 0.443 90 D N -0.428 119.970 120.400 -0.004 0.000 2.097 90 D HA -0.113 4.527 4.640 0.000 0.000 0.197 90 D C 1.871 178.169 176.300 -0.004 0.000 0.984 90 D CA 1.213 55.210 54.000 -0.004 0.000 0.826 90 D CB -0.597 40.200 40.800 -0.005 0.000 0.973 90 D HN 0.311 nan 8.370 nan 0.000 0.460 91 L N 0.960 122.181 121.223 -0.003 0.000 2.021 91 L HA -0.228 4.112 4.340 0.000 0.000 0.215 91 L C 2.290 179.158 176.870 -0.002 0.000 1.074 91 L CA 1.914 56.753 54.840 -0.003 0.000 0.760 91 L CB -1.079 40.978 42.059 -0.003 0.000 0.889 91 L HN -0.033 nan 8.230 nan 0.000 0.433 92 S N -1.491 114.208 115.700 -0.002 0.000 2.356 92 S HA -0.283 4.187 4.470 0.000 0.000 0.223 92 S C 2.075 176.674 174.600 -0.002 0.000 1.032 92 S CA 1.616 59.815 58.200 -0.002 0.000 1.005 92 S CB -0.436 62.763 63.200 -0.002 0.000 0.867 92 S HN 0.714 nan 8.310 nan 0.000 0.449 93 Q N 0.102 119.901 119.800 -0.002 0.000 2.079 93 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 93 Q C 2.179 178.177 176.000 -0.002 0.000 0.974 93 Q CA 1.776 57.578 55.803 -0.002 0.000 0.840 93 Q CB -0.386 28.350 28.738 -0.003 0.000 0.898 93 Q HN 0.516 nan 8.270 nan 0.000 0.430 94 V N 0.710 120.623 119.914 -0.002 0.000 2.358 94 V HA -0.232 3.888 4.120 0.000 0.000 0.246 94 V C 2.143 178.236 176.094 -0.002 0.000 1.047 94 V CA 1.554 63.852 62.300 -0.002 0.000 1.035 94 V CB -0.339 31.482 31.823 -0.003 0.000 0.658 94 V HN 0.405 nan 8.190 nan 0.000 0.452 95 I N 0.543 121.112 120.570 -0.002 0.000 2.226 95 I HA -0.195 3.975 4.170 0.000 0.000 0.245 95 I C 2.780 178.896 176.117 -0.001 0.000 1.100 95 I CA 1.526 62.825 61.300 -0.001 0.000 1.374 95 I CB -0.770 37.229 38.000 -0.001 0.000 1.057 95 I HN 0.403 nan 8.210 nan 0.000 0.413 96 A N 0.249 123.068 122.820 -0.001 0.000 1.908 96 A HA -0.290 4.031 4.320 0.000 0.000 0.218 96 A C 2.311 179.895 177.584 -0.001 0.000 1.181 96 A CA 2.137 54.174 52.037 -0.001 0.000 0.627 96 A CB -0.637 18.362 19.000 -0.001 0.000 0.818 96 A HN 0.515 nan 8.150 nan 0.000 0.445 97 E N -0.517 119.682 120.200 -0.001 0.000 2.158 97 E HA -0.053 4.297 4.350 0.000 0.000 0.191 97 E C 1.936 178.536 176.600 -0.001 0.000 0.982 97 E CA 0.437 56.836 56.400 -0.001 0.000 0.823 97 E CB -0.131 29.568 29.700 -0.002 0.000 0.766 97 E HN 0.640 nan 8.360 nan 0.000 0.468 98 L N 0.785 122.007 121.223 -0.001 0.000 1.994 98 L HA -0.197 4.144 4.340 0.000 0.000 0.208 98 L C 2.704 179.573 176.870 -0.001 0.000 1.071 98 L CA 1.246 56.086 54.840 -0.001 0.000 0.745 98 L CB -0.577 41.481 42.059 -0.001 0.000 0.892 98 L HN 0.343 nan 8.230 nan 0.000 0.431 99 I N -1.610 118.960 120.570 -0.001 0.000 2.361 99 I HA -0.251 3.920 4.170 0.000 0.000 0.251 99 I C 2.360 178.476 176.117 -0.001 0.000 1.133 99 I CA 1.637 62.936 61.300 -0.001 0.000 1.413 99 I CB -0.572 37.428 38.000 -0.001 0.000 1.073 99 I HN 0.091 nan 8.210 nan 0.000 0.424 100 K N 1.115 121.514 120.400 -0.001 0.000 2.211 100 K HA -0.109 4.212 4.320 0.000 0.000 0.203 100 K C 2.067 178.666 176.600 -0.001 0.000 1.050 100 K CA 1.310 57.596 56.287 -0.001 0.000 0.945 100 K CB -0.147 32.353 32.500 -0.001 0.000 0.732 100 K HN 0.644 nan 8.250 nan 0.000 0.451 101 S N -1.193 114.506 115.700 -0.001 0.000 2.607 101 S HA 0.085 4.555 4.470 0.000 0.000 0.224 101 S C 1.197 175.797 174.600 -0.001 0.000 0.969 101 S CA 0.581 58.781 58.200 -0.001 0.000 0.927 101 S CB 0.231 63.431 63.200 -0.001 0.000 0.772 101 S HN 0.498 nan 8.310 nan 0.000 0.533 102 G N 0.008 108.808 108.800 -0.001 0.000 2.179 102 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 102 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 102 G C -0.041 174.859 174.900 -0.001 0.000 0.990 102 G CA -0.180 44.920 45.100 -0.001 0.000 0.646 102 G HN 0.777 nan 8.290 nan 0.000 0.517 103 V N 2.120 122.033 119.914 -0.001 0.000 2.470 103 V HA 0.312 4.432 4.120 0.000 0.000 0.276 103 V C 1.070 177.163 176.094 -0.001 0.000 1.040 103 V CA -0.311 61.989 62.300 -0.001 0.000 1.008 103 V CB 1.148 32.971 31.823 -0.001 0.000 0.990 103 V HN 0.310 nan 8.190 nan 0.000 0.477 104 K N 3.339 123.739 120.400 -0.001 0.000 2.319 104 K HA 0.190 4.510 4.320 0.000 0.000 0.265 104 K C 1.498 178.098 176.600 -0.001 0.000 1.000 104 K CA 0.438 56.725 56.287 -0.001 0.000 0.943 104 K CB 0.840 33.339 32.500 -0.000 0.000 0.950 104 K HN 0.848 nan 8.250 nan 0.000 0.485 105 G N 2.328 111.128 108.800 -0.001 0.000 2.442 105 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 105 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 105 G C 0.936 175.835 174.900 -0.001 0.000 1.141 105 G CA 0.732 45.832 45.100 -0.001 0.000 0.763 105 G HN 0.755 nan 8.290 nan 0.000 0.554 106 E N -0.021 120.179 120.200 -0.001 0.000 2.204 106 E HA -0.096 4.254 4.350 0.000 0.000 0.194 106 E C 2.400 179.000 176.600 -0.001 0.000 0.989 106 E CA 0.811 57.211 56.400 -0.001 0.000 0.824 106 E CB -0.070 29.629 29.700 -0.000 0.000 0.756 106 E HN 0.463 nan 8.360 nan 0.000 0.477 107 R N 1.132 121.631 120.500 -0.001 0.000 2.100 107 R HA 0.025 4.365 4.340 0.000 0.000 0.220 107 R C 2.215 178.514 176.300 -0.001 0.000 1.091 107 R CA 0.498 56.598 56.100 -0.001 0.000 0.986 107 R CB -0.042 30.257 30.300 -0.001 0.000 0.888 107 R HN 0.083 nan 8.270 nan 0.000 0.444 108 I N 1.196 121.765 120.570 -0.001 0.000 2.208 108 I HA -0.313 3.857 4.170 0.000 0.000 0.245 108 I C 2.100 178.216 176.117 -0.001 0.000 1.097 108 I CA 1.506 62.806 61.300 -0.001 0.000 1.363 108 I CB -0.255 37.745 38.000 -0.001 0.000 1.051 108 I HN 0.204 nan 8.210 nan 0.000 0.413 109 K N 0.956 121.355 120.400 -0.001 0.000 2.009 109 K HA -0.219 4.101 4.320 0.000 0.000 0.210 109 K C 2.193 178.792 176.600 -0.001 0.000 1.049 109 K CA 1.579 57.866 56.287 -0.001 0.000 0.929 109 K CB -0.185 32.315 32.500 -0.001 0.000 0.714 109 K HN 0.211 nan 8.250 nan 0.000 0.440 110 K N 0.863 121.263 120.400 -0.001 0.000 2.009 110 K HA -0.135 4.185 4.320 0.000 0.000 0.210 110 K C 2.117 178.717 176.600 -0.001 0.000 1.049 110 K CA 1.524 57.811 56.287 -0.001 0.000 0.929 110 K CB -0.185 32.315 32.500 -0.001 0.000 0.714 110 K HN 0.094 nan 8.250 nan 0.000 0.440 111 I N 0.305 120.875 120.570 -0.001 0.000 2.163 111 I HA -0.304 3.866 4.170 0.000 0.000 0.243 111 I C 2.140 178.257 176.117 -0.001 0.000 1.085 111 I CA 1.114 62.414 61.300 -0.001 0.000 1.347 111 I CB -0.290 37.709 38.000 -0.001 0.000 1.044 111 I HN -0.018 nan 8.210 nan 0.000 0.408 112 V N 1.197 121.110 119.914 -0.001 0.000 2.332 112 V HA -0.304 3.816 4.120 0.000 0.000 0.248 112 V C 2.312 178.406 176.094 -0.001 0.000 1.055 112 V CA 2.222 64.521 62.300 -0.001 0.000 1.038 112 V CB -0.904 30.919 31.823 -0.001 0.000 0.651 112 V HN 0.503 nan 8.190 nan 0.000 0.450 113 N N 0.390 119.090 118.700 -0.001 0.000 2.120 113 N HA -0.185 4.555 4.740 0.000 0.000 0.188 113 N C 1.530 177.039 175.510 -0.001 0.000 1.024 113 N CA 1.767 54.817 53.050 -0.001 0.000 0.852 113 N CB -0.342 38.145 38.487 -0.001 0.000 1.003 113 N HN 0.454 nan 8.380 nan 0.000 0.424 114 D N 0.438 120.837 120.400 -0.001 0.000 2.097 114 D HA -0.094 4.546 4.640 0.000 0.000 0.195 114 D C 2.056 178.356 176.300 -0.001 0.000 0.989 114 D CA 0.789 54.788 54.000 -0.001 0.000 0.827 114 D CB -0.322 40.477 40.800 -0.001 0.000 0.966 114 D HN 0.380 nan 8.370 nan 0.000 0.456 115 I N 0.414 120.983 120.570 -0.001 0.000 2.335 115 I HA -0.223 3.947 4.170 0.000 0.000 0.251 115 I C 2.094 178.210 176.117 -0.001 0.000 1.129 115 I CA 0.726 62.026 61.300 -0.001 0.000 1.402 115 I CB -0.035 37.964 38.000 -0.001 0.000 1.069 115 I HN -0.009 nan 8.210 nan 0.000 0.424 116 L N -0.094 121.129 121.223 -0.001 0.000 2.529 116 L HA 0.181 4.522 4.340 0.000 0.000 0.223 116 L C 1.570 178.440 176.870 -0.001 0.000 1.113 116 L CA -0.281 54.558 54.840 -0.001 0.000 0.861 116 L CB -0.460 41.598 42.059 -0.001 0.000 1.012 116 L HN 0.189 nan 8.230 nan 0.000 0.461 117 G N 0.000 108.800 108.800 -0.001 0.000 5.446 117 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 117 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 117 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 117 G HN 0.000 nan 8.290 nan 0.000 0.925