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_C DATA FIRST_RESID -2 DATA SEQUENCE FQAMAITQKR PVYLQLVDRI KNEVATDVLS ANDQLPSVRE TALQEKINPN DATA SEQUENCE TVAKAYKELE AQKVIRTIPG KGTFITGNTA SVKNSNQNRL LADLSQVIAE DATA SEQUENCE LIKSGVKGER IKKIVNDILG 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 -2 F HA 0.000 nan 4.527 nan 0.000 0.279 -2 F C 0.000 175.801 175.800 0.002 0.000 0.967 -2 F CA 0.000 58.001 58.000 0.002 0.000 1.383 -2 F CB 0.000 39.001 39.000 0.002 0.000 1.145 -1 Q N 1.060 120.721 119.800 -0.232 0.000 2.527 -1 Q HA 0.574 4.914 4.340 -0.000 0.000 0.252 -1 Q C -0.242 175.783 176.000 0.041 0.000 0.827 -1 Q CA 0.695 56.422 55.803 -0.126 0.000 0.979 -1 Q CB 0.688 29.276 28.738 -0.250 0.000 1.248 -1 Q HN 0.684 nan 8.270 nan 0.000 0.578 0 A N 2.022 124.952 122.820 0.184 0.000 2.546 0 A HA 0.306 4.626 4.320 -0.000 0.000 0.243 0 A C 0.356 178.036 177.584 0.159 0.000 1.063 0 A CA 0.084 52.239 52.037 0.197 0.000 0.757 0 A CB -0.656 18.509 19.000 0.275 0.000 0.991 0 A HN 0.581 nan 8.150 nan 0.000 0.503 1 M N 3.084 122.738 119.600 0.090 0.000 2.239 1 M HA 0.516 4.996 4.480 -0.000 0.000 0.348 1 M C 0.292 176.626 176.300 0.057 0.000 1.239 1 M CA 0.188 55.527 55.300 0.065 0.000 1.114 1 M CB 0.456 33.080 32.600 0.040 0.000 1.641 1 M HN 0.834 nan 8.290 nan 0.000 0.453 2 A N 5.412 128.261 122.820 0.049 0.000 2.520 2 A HA 0.439 4.759 4.320 -0.000 0.000 0.245 2 A C -0.087 177.509 177.584 0.020 0.000 1.072 2 A CA -0.394 51.662 52.037 0.031 0.000 0.761 2 A CB -0.120 18.896 19.000 0.028 0.000 1.004 2 A HN 0.810 nan 8.150 nan 0.000 0.499 3 I N 2.863 123.440 120.570 0.011 0.000 2.359 3 I HA 0.213 4.383 4.170 -0.000 0.000 0.294 3 I C 1.029 177.148 176.117 0.004 0.000 0.987 3 I CA 0.136 61.440 61.300 0.008 0.000 1.225 3 I CB 1.319 39.322 38.000 0.005 0.000 1.366 3 I HN 0.776 nan 8.210 nan 0.000 0.466 4 T N 4.596 119.153 114.554 0.004 0.000 2.761 4 T HA 0.326 4.676 4.350 -0.000 0.000 0.296 4 T C 0.198 174.898 174.700 0.001 0.000 0.934 4 T CA -0.785 61.316 62.100 0.002 0.000 1.091 4 T CB 1.059 69.928 68.868 0.002 0.000 0.896 4 T HN 0.396 nan 8.240 nan 0.000 0.515 5 Q N 2.092 121.892 119.800 0.000 0.000 2.318 5 Q HA 0.284 4.624 4.340 -0.000 0.000 0.222 5 Q C 0.269 176.269 176.000 -0.001 0.000 1.003 5 Q CA -0.578 55.226 55.803 0.001 0.000 0.936 5 Q CB 0.801 29.540 28.738 0.003 0.000 1.204 5 Q HN 0.796 nan 8.270 nan 0.000 0.524 6 K N 1.097 121.498 120.400 0.000 0.000 2.485 6 K HA -0.030 4.290 4.320 -0.000 0.000 0.277 6 K C 0.020 176.617 176.600 -0.006 0.000 0.990 6 K CA -0.031 56.255 56.287 -0.002 0.000 0.994 6 K CB 0.509 33.010 32.500 0.001 0.000 0.906 6 K HN 0.413 nan 8.250 nan 0.000 0.488 7 R N 4.731 125.220 120.500 -0.017 0.000 2.484 7 R HA 0.067 4.407 4.340 -0.000 0.000 0.293 7 R C -2.239 174.041 176.300 -0.034 0.000 1.023 7 R CA -1.091 54.989 56.100 -0.035 0.000 1.037 7 R CB 0.347 30.617 30.300 -0.049 0.000 0.951 7 R HN 0.393 nan 8.270 nan 0.000 0.418 8 P HA -0.114 nan 4.420 nan 0.000 0.265 8 P C 0.444 177.729 177.300 -0.024 0.000 1.187 8 P CA -0.089 63.019 63.100 0.012 0.000 0.766 8 P CB 0.666 32.420 31.700 0.089 0.000 0.820 9 V N 2.856 122.801 119.914 0.051 0.000 2.392 9 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 9 V C 2.022 178.148 176.094 0.053 0.000 1.059 9 V CA 2.177 64.501 62.300 0.041 0.000 1.051 9 V CB -1.642 30.213 31.823 0.054 0.000 0.658 9 V HN 0.661 nan 8.190 nan 0.000 0.455 10 Y N -0.060 120.244 120.300 0.007 0.000 2.224 10 Y HA -0.129 4.421 4.550 0.000 0.000 0.289 10 Y C 2.061 177.976 175.900 0.025 0.000 1.146 10 Y CA 1.404 59.513 58.100 0.015 0.000 1.182 10 Y CB -0.770 37.698 38.460 0.013 0.000 0.983 10 Y HN 0.166 nan 8.280 nan 0.000 0.524 11 L N 0.390 121.131 121.223 -0.802 0.000 2.156 11 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 11 L C 2.639 179.371 176.870 -0.230 0.000 1.095 11 L CA 1.267 55.758 54.840 -0.583 0.000 0.770 11 L CB -0.553 41.147 42.059 -0.598 0.000 0.914 11 L HN 0.338 nan 8.230 nan 0.000 0.439 12 Q N -0.458 119.250 119.800 -0.154 0.000 2.124 12 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 12 Q C 2.206 178.184 176.000 -0.035 0.000 0.977 12 Q CA 1.204 56.964 55.803 -0.072 0.000 0.850 12 Q CB -0.200 28.512 28.738 -0.043 0.000 0.901 12 Q HN 0.327 nan 8.270 nan 0.000 0.429 13 L N 0.353 121.568 121.223 -0.013 0.000 2.056 13 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 13 L C 2.163 179.054 176.870 0.036 0.000 1.078 13 L CA 1.342 56.203 54.840 0.034 0.000 0.749 13 L CB -0.598 41.511 42.059 0.084 0.000 0.901 13 L HN -0.030 nan 8.230 nan 0.000 0.433 14 V N 0.097 120.019 119.914 0.014 0.000 2.252 14 V HA -0.355 3.765 4.120 -0.000 0.000 0.249 14 V C 2.343 178.430 176.094 -0.012 0.000 1.056 14 V CA 2.107 64.412 62.300 0.008 0.000 1.022 14 V CB -0.815 30.994 31.823 -0.023 0.000 0.641 14 V HN 0.449 nan 8.190 nan 0.000 0.445 15 D N -0.502 119.876 120.400 -0.036 0.000 2.104 15 D HA -0.201 4.439 4.640 -0.000 0.000 0.194 15 D C 2.280 178.572 176.300 -0.014 0.000 0.994 15 D CA 1.648 55.631 54.000 -0.030 0.000 0.830 15 D CB -0.356 40.420 40.800 -0.039 0.000 0.959 15 D HN 0.378 nan 8.370 nan 0.000 0.452 16 R N 0.486 120.982 120.500 -0.007 0.000 2.073 16 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 16 R C 2.478 178.780 176.300 0.003 0.000 1.134 16 R CA 0.897 56.998 56.100 0.001 0.000 0.952 16 R CB -0.376 29.929 30.300 0.009 0.000 0.850 16 R HN 0.161 nan 8.270 nan 0.000 0.433 17 I N 1.057 121.633 120.570 0.009 0.000 2.142 17 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 17 I C 2.431 178.543 176.117 -0.008 0.000 1.078 17 I CA 1.560 62.860 61.300 0.000 0.000 1.343 17 I CB -0.251 37.746 38.000 -0.004 0.000 1.046 17 I HN 0.190 nan 8.210 nan 0.000 0.405 18 K N 0.485 120.880 120.400 -0.008 0.000 2.074 18 K HA -0.266 4.054 4.320 -0.000 0.000 0.209 18 K C 1.934 178.529 176.600 -0.008 0.000 1.048 18 K CA 2.133 58.414 56.287 -0.009 0.000 0.926 18 K CB -0.301 32.193 32.500 -0.010 0.000 0.713 18 K HN 0.199 nan 8.250 nan 0.000 0.444 19 N N 0.953 119.649 118.700 -0.007 0.000 2.166 19 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 19 N C 1.306 176.814 175.510 -0.004 0.000 1.019 19 N CA 1.345 54.392 53.050 -0.006 0.000 0.856 19 N CB 0.147 38.631 38.487 -0.006 0.000 0.993 19 N HN 0.216 nan 8.380 nan 0.000 0.426 20 E N -0.719 119.479 120.200 -0.003 0.000 2.153 20 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 20 E C 1.800 178.398 176.600 -0.003 0.000 0.988 20 E CA 0.839 57.237 56.400 -0.002 0.000 0.811 20 E CB 0.106 29.806 29.700 -0.001 0.000 0.746 20 E HN 0.190 nan 8.360 nan 0.000 0.466 21 V N 1.145 121.056 119.914 -0.005 0.000 2.323 21 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 21 V C 2.291 178.383 176.094 -0.003 0.000 1.041 21 V CA 1.753 64.050 62.300 -0.004 0.000 1.025 21 V CB -0.544 31.274 31.823 -0.007 0.000 0.656 21 V HN 0.298 nan 8.190 nan 0.000 0.451 22 A N 0.383 123.201 122.820 -0.003 0.000 2.019 22 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 22 A C 2.154 179.736 177.584 -0.002 0.000 1.164 22 A CA 2.258 54.294 52.037 -0.003 0.000 0.644 22 A CB -0.631 18.367 19.000 -0.004 0.000 0.805 22 A HN 0.651 nan 8.150 nan 0.000 0.449 23 T N -4.724 109.829 114.554 -0.002 0.000 3.129 23 T HA 0.267 4.617 4.350 -0.000 0.000 0.267 23 T C 0.033 174.733 174.700 0.000 0.000 1.018 23 T CA 0.484 62.583 62.100 -0.001 0.000 0.903 23 T CB 0.023 68.890 68.868 -0.001 0.000 1.067 23 T HN 0.431 nan 8.240 nan 0.000 0.549 24 D N 0.190 120.590 120.400 0.000 0.000 3.041 24 D HA -0.150 4.490 4.640 -0.000 0.000 0.220 24 D C 1.158 177.459 176.300 0.002 0.000 1.157 24 D CA 0.629 54.630 54.000 0.002 0.000 0.876 24 D CB -1.830 38.971 40.800 0.002 0.000 1.107 24 D HN 0.439 nan 8.370 nan 0.000 0.422 25 V N -0.370 119.545 119.914 0.002 0.000 2.427 25 V HA -0.110 4.010 4.120 -0.000 0.000 0.248 25 V C 1.514 177.610 176.094 0.003 0.000 1.051 25 V CA 1.307 63.608 62.300 0.002 0.000 1.048 25 V CB -0.012 31.812 31.823 0.002 0.000 0.666 25 V HN 0.230 nan 8.190 nan 0.000 0.456 26 L N -0.504 120.720 121.223 0.002 0.000 2.334 26 L HA 0.494 4.834 4.340 -0.000 0.000 0.276 26 L C -0.202 176.672 176.870 0.006 0.000 1.014 26 L CA 0.026 54.868 54.840 0.003 0.000 0.815 26 L CB 1.960 44.017 42.059 -0.003 0.000 1.268 26 L HN 0.031 nan 8.230 nan 0.000 0.428 27 S N 0.912 116.619 115.700 0.012 0.000 2.621 27 S HA 0.637 5.107 4.470 -0.000 0.000 0.302 27 S C -0.067 174.545 174.600 0.020 0.000 1.093 27 S CA -0.711 57.497 58.200 0.014 0.000 1.017 27 S CB 1.861 65.070 63.200 0.015 0.000 1.077 27 S HN 0.723 nan 8.310 nan 0.000 0.517 28 A N 1.861 124.690 122.820 0.015 0.000 2.600 28 A HA 0.095 4.415 4.320 -0.000 0.000 0.244 28 A C 0.733 178.335 177.584 0.031 0.000 1.016 28 A CA 0.756 52.803 52.037 0.017 0.000 0.778 28 A CB -1.172 17.832 19.000 0.007 0.000 0.920 28 A HN 1.087 nan 8.150 nan 0.000 0.513 29 N N -0.315 118.415 118.700 0.050 0.000 2.909 29 N HA -0.151 4.588 4.740 -0.000 0.000 0.242 29 N C -0.883 174.731 175.510 0.173 0.000 0.975 29 N CA 1.181 54.281 53.050 0.083 0.000 0.921 29 N CB -1.266 37.224 38.487 0.006 0.000 1.112 29 N HN 0.796 nan 8.380 nan 0.000 0.581 30 D N 1.382 121.856 120.400 0.123 0.000 2.424 30 D HA 0.031 4.670 4.640 -0.000 0.000 0.244 30 D C 0.565 176.939 176.300 0.122 0.000 1.134 30 D CA 0.198 54.264 54.000 0.110 0.000 0.881 30 D CB 0.598 41.425 40.800 0.044 0.000 1.191 30 D HN 0.220 nan 8.370 nan 0.000 0.445 31 Q N 2.124 121.965 119.800 0.069 0.000 2.296 31 Q HA 0.243 4.583 4.340 -0.000 0.000 0.262 31 Q C -0.510 175.374 176.000 -0.194 0.000 0.981 31 Q CA -0.354 55.303 55.803 -0.244 0.000 0.905 31 Q CB 0.519 29.089 28.738 -0.280 0.000 1.186 31 Q HN 0.418 nan 8.270 nan 0.000 0.399 32 L N 5.730 126.798 121.223 -0.257 0.000 2.439 32 L HA 0.479 4.819 4.340 -0.000 0.000 0.259 32 L C -1.923 174.887 176.870 -0.100 0.000 1.129 32 L CA -2.285 52.469 54.840 -0.144 0.000 0.803 32 L CB 0.547 42.492 42.059 -0.189 0.000 1.161 32 L HN 0.644 nan 8.230 nan 0.000 0.462 33 P HA 0.093 nan 4.420 nan 0.000 0.274 33 P C -0.688 176.676 177.300 0.107 0.000 1.246 33 P CA -0.593 62.524 63.100 0.028 0.000 0.795 33 P CB 0.595 32.319 31.700 0.039 0.000 1.006 34 S N -0.152 115.576 115.700 0.048 0.000 2.580 34 S HA 0.014 4.483 4.470 -0.000 0.000 0.261 34 S C 1.400 175.979 174.600 -0.034 0.000 1.366 34 S CA -0.396 57.833 58.200 0.048 0.000 0.996 34 S CB -0.323 62.876 63.200 -0.002 0.000 0.902 34 S HN 0.188 nan 8.310 nan 0.000 0.566 35 V N 1.977 121.799 119.914 -0.154 0.000 2.255 35 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 35 V C 2.917 178.889 176.094 -0.204 0.000 1.051 35 V CA 2.444 64.522 62.300 -0.370 0.000 1.018 35 V CB -1.200 30.436 31.823 -0.311 0.000 0.641 35 V HN 0.969 nan 8.190 nan 0.000 0.445 36 R N 0.204 120.635 120.500 -0.115 0.000 2.115 36 R HA -0.269 4.071 4.340 -0.000 0.000 0.239 36 R C 2.283 178.547 176.300 -0.059 0.000 1.133 36 R CA 2.538 58.594 56.100 -0.074 0.000 0.935 36 R CB -0.369 29.903 30.300 -0.048 0.000 0.853 36 R HN 0.632 nan 8.270 nan 0.000 0.433 37 E N -0.848 119.326 120.200 -0.044 0.000 2.153 37 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 37 E C 1.941 178.527 176.600 -0.023 0.000 0.988 37 E CA 1.808 58.193 56.400 -0.025 0.000 0.811 37 E CB -0.002 29.691 29.700 -0.011 0.000 0.746 37 E HN 0.419 nan 8.360 nan 0.000 0.466 38 T N 0.512 115.044 114.554 -0.036 0.000 2.737 38 T HA -0.120 4.230 4.350 -0.000 0.000 0.265 38 T C 1.995 176.670 174.700 -0.041 0.000 1.038 38 T CA 1.116 63.202 62.100 -0.023 0.000 1.144 38 T CB -0.256 68.601 68.868 -0.018 0.000 0.866 38 T HN 0.265 nan 8.240 nan 0.000 0.434 39 A N 1.316 124.091 122.820 -0.075 0.000 1.892 39 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 39 A C 2.299 179.863 177.584 -0.034 0.000 1.188 39 A CA 1.431 53.433 52.037 -0.057 0.000 0.631 39 A CB -0.976 17.982 19.000 -0.070 0.000 0.822 39 A HN 0.470 nan 8.150 nan 0.000 0.447 40 L N -1.188 120.016 121.223 -0.031 0.000 1.976 40 L HA -0.285 4.055 4.340 -0.000 0.000 0.209 40 L C 2.997 179.860 176.870 -0.013 0.000 1.071 40 L CA 1.993 56.821 54.840 -0.020 0.000 0.746 40 L CB -0.690 41.358 42.059 -0.019 0.000 0.890 40 L HN 0.479 nan 8.230 nan 0.000 0.432 41 Q N -0.571 119.224 119.800 -0.009 0.000 2.084 41 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 41 Q C 1.853 177.853 176.000 -0.000 0.000 0.978 41 Q CA 1.273 57.075 55.803 -0.002 0.000 0.844 41 Q CB 0.055 28.795 28.738 0.003 0.000 0.898 41 Q HN 0.363 nan 8.270 nan 0.000 0.426 42 E N 0.190 120.390 120.200 -0.000 0.000 2.474 42 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 42 E C -0.356 176.243 176.600 -0.001 0.000 1.041 42 E CA 0.100 56.502 56.400 0.003 0.000 0.874 42 E CB 0.382 30.087 29.700 0.009 0.000 0.914 42 E HN 0.158 nan 8.360 nan 0.000 0.498 43 K N 0.459 120.855 120.400 -0.006 0.000 3.393 43 K HA -0.167 4.153 4.320 -0.000 0.000 0.272 43 K C -0.728 175.868 176.600 -0.007 0.000 1.004 43 K CA 0.349 56.632 56.287 -0.007 0.000 0.764 43 K CB -1.493 31.005 32.500 -0.004 0.000 1.373 43 K HN 0.152 nan 8.250 nan 0.000 0.458 44 I N 0.330 120.893 120.570 -0.012 0.000 2.647 44 I HA 0.158 4.328 4.170 -0.000 0.000 0.295 44 I C 0.357 176.461 176.117 -0.022 0.000 1.078 44 I CA -1.348 59.946 61.300 -0.010 0.000 1.048 44 I CB 1.743 39.740 38.000 -0.005 0.000 1.239 44 I HN 0.170 nan 8.210 nan 0.000 0.421 45 N N 7.987 126.677 118.700 -0.018 0.000 2.217 45 N HA -0.037 4.703 4.740 -0.000 0.000 0.268 45 N C -1.603 173.879 175.510 -0.046 0.000 1.290 45 N CA -0.884 52.150 53.050 -0.027 0.000 0.831 45 N CB 0.779 39.255 38.487 -0.019 0.000 1.057 45 N HN 0.326 nan 8.380 nan 0.000 0.481 46 P HA -0.128 nan 4.420 nan 0.000 0.219 46 P C 0.319 177.564 177.300 -0.091 0.000 1.146 46 P CA 1.427 64.476 63.100 -0.085 0.000 0.808 46 P CB 0.176 31.831 31.700 -0.075 0.000 0.779 47 N N -0.827 117.832 118.700 -0.068 0.000 2.188 47 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 47 N C 1.699 177.163 175.510 -0.076 0.000 1.018 47 N CA 1.625 54.633 53.050 -0.071 0.000 0.858 47 N CB -0.582 37.869 38.487 -0.059 0.000 0.989 47 N HN 0.097 nan 8.380 nan 0.000 0.426 48 T N 0.032 114.555 114.554 -0.051 0.000 2.708 48 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 48 T C 2.069 176.768 174.700 -0.002 0.000 1.037 48 T CA 0.865 62.958 62.100 -0.012 0.000 1.146 48 T CB -0.362 68.524 68.868 0.030 0.000 0.865 48 T HN -0.011 nan 8.240 nan 0.000 0.435 49 V N 1.838 121.714 119.914 -0.064 0.000 2.343 49 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 49 V C 2.912 178.877 176.094 -0.214 0.000 1.051 49 V CA 1.675 63.885 62.300 -0.151 0.000 1.036 49 V CB -1.250 30.409 31.823 -0.273 0.000 0.654 49 V HN 0.538 nan 8.190 nan 0.000 0.451 50 A N -0.593 122.121 122.820 -0.178 0.000 1.933 50 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 50 A C 2.347 179.922 177.584 -0.015 0.000 1.175 50 A CA 2.066 54.037 52.037 -0.111 0.000 0.628 50 A CB -0.462 18.484 19.000 -0.091 0.000 0.814 50 A HN 0.506 nan 8.150 nan 0.000 0.444 51 K N -0.455 119.913 120.400 -0.052 0.000 2.026 51 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 51 K C 2.287 178.954 176.600 0.112 0.000 1.048 51 K CA 1.136 57.364 56.287 -0.099 0.000 0.929 51 K CB -0.312 31.978 32.500 -0.351 0.000 0.713 51 K HN 0.422 nan 8.250 nan 0.000 0.439 52 A N 0.534 123.499 122.820 0.241 0.000 1.851 52 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 52 A C 2.002 179.782 177.584 0.327 0.000 1.195 52 A CA 1.551 53.794 52.037 0.343 0.000 0.622 52 A CB -1.021 18.151 19.000 0.287 0.000 0.831 52 A HN 0.340 nan 8.150 nan 0.000 0.444 53 Y N 0.287 120.625 120.300 0.064 0.000 2.165 53 Y HA -0.221 4.329 4.550 -0.000 0.000 0.286 53 Y C 2.448 178.371 175.900 0.039 0.000 1.155 53 Y CA 1.530 59.653 58.100 0.038 0.000 1.164 53 Y CB -0.569 37.902 38.460 0.019 0.000 0.978 53 Y HN 0.420 nan 8.280 nan 0.000 0.513 54 K N 0.288 120.809 120.400 0.203 0.000 2.032 54 K HA -0.280 4.040 4.320 -0.000 0.000 0.209 54 K C 2.107 178.767 176.600 0.100 0.000 1.048 54 K CA 1.981 58.336 56.287 0.113 0.000 0.927 54 K CB -0.147 32.392 32.500 0.066 0.000 0.712 54 K HN 0.151 nan 8.250 nan 0.000 0.441 55 E N 1.035 121.315 120.200 0.133 0.000 2.077 55 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 55 E C 2.031 178.685 176.600 0.090 0.000 0.989 55 E CA 1.303 57.783 56.400 0.133 0.000 0.800 55 E CB -0.297 29.538 29.700 0.225 0.000 0.746 55 E HN 0.379 nan 8.360 nan 0.000 0.452 56 L N 0.249 121.524 121.223 0.087 0.000 2.079 56 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 56 L C 2.645 179.521 176.870 0.011 0.000 1.081 56 L CA 1.888 56.746 54.840 0.031 0.000 0.752 56 L CB -0.367 41.686 42.059 -0.009 0.000 0.896 56 L HN 0.277 nan 8.230 nan 0.000 0.433 57 E N -0.061 120.151 120.200 0.020 0.000 2.072 57 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 57 E C 2.244 178.858 176.600 0.023 0.000 0.982 57 E CA 0.936 57.345 56.400 0.015 0.000 0.803 57 E CB 0.001 29.716 29.700 0.024 0.000 0.755 57 E HN 0.419 nan 8.360 nan 0.000 0.453 58 A N 0.949 123.789 122.820 0.034 0.000 1.917 58 A HA -0.273 4.046 4.320 -0.000 0.000 0.219 58 A C 2.012 179.611 177.584 0.024 0.000 1.182 58 A CA 1.840 53.896 52.037 0.031 0.000 0.633 58 A CB -0.601 18.424 19.000 0.041 0.000 0.819 58 A HN 0.375 nan 8.150 nan 0.000 0.448 59 Q N -1.108 118.706 119.800 0.024 0.000 2.482 59 Q HA -0.001 4.339 4.340 -0.000 0.000 0.209 59 Q C -0.321 175.685 176.000 0.009 0.000 0.961 59 Q CA 0.360 56.172 55.803 0.016 0.000 0.945 59 Q CB 0.190 28.938 28.738 0.016 0.000 1.012 59 Q HN 0.498 nan 8.270 nan 0.000 0.515 60 K N -1.228 119.177 120.400 0.008 0.000 3.230 60 K HA -0.176 4.144 4.320 -0.000 0.000 0.285 60 K C 0.604 177.203 176.600 -0.002 0.000 1.196 60 K CA 0.623 56.912 56.287 0.003 0.000 0.838 60 K CB -2.519 29.983 32.500 0.004 0.000 1.262 60 K HN 0.154 nan 8.250 nan 0.000 0.492 61 V N 0.188 120.097 119.914 -0.008 0.000 2.649 61 V HA 0.056 4.176 4.120 -0.000 0.000 0.248 61 V C 1.485 177.562 176.094 -0.028 0.000 1.054 61 V CA 1.743 64.033 62.300 -0.016 0.000 1.073 61 V CB -0.339 31.473 31.823 -0.019 0.000 0.699 61 V HN 0.505 nan 8.190 nan 0.000 0.463 62 I N -0.823 119.724 120.570 -0.039 0.000 3.074 62 I HA 0.749 4.919 4.170 -0.000 0.000 0.310 62 I C -0.969 175.137 176.117 -0.019 0.000 1.153 62 I CA -1.341 59.926 61.300 -0.055 0.000 0.993 62 I CB 2.562 40.460 38.000 -0.170 0.000 1.237 62 I HN 0.147 nan 8.210 nan 0.000 0.443 63 R N 1.060 121.569 120.500 0.016 0.000 2.651 63 R HA 0.586 4.926 4.340 -0.000 0.000 0.278 63 R C -1.319 175.043 176.300 0.103 0.000 1.010 63 R CA -0.587 55.544 56.100 0.052 0.000 0.896 63 R CB 1.629 31.964 30.300 0.058 0.000 1.211 63 R HN 0.774 nan 8.270 nan 0.000 0.456 64 T N 0.485 115.093 114.554 0.089 0.000 2.799 64 T HA 0.537 4.887 4.350 -0.000 0.000 0.286 64 T C 0.268 175.044 174.700 0.127 0.000 0.973 64 T CA -0.729 61.444 62.100 0.120 0.000 1.035 64 T CB 0.786 69.707 68.868 0.089 0.000 0.932 64 T HN 0.511 nan 8.240 nan 0.000 0.469 65 I N 4.298 124.979 120.570 0.185 0.000 2.355 65 I HA 0.313 4.483 4.170 -0.000 0.000 0.288 65 I C -2.281 173.902 176.117 0.109 0.000 0.999 65 I CA -2.917 58.458 61.300 0.126 0.000 1.163 65 I CB 1.828 39.896 38.000 0.114 0.000 1.316 65 I HN 0.382 nan 8.210 nan 0.000 0.454 66 P HA -0.065 nan 4.420 nan 0.000 0.255 66 P C 0.930 178.265 177.300 0.059 0.000 1.161 66 P CA 0.934 64.066 63.100 0.053 0.000 0.768 66 P CB 0.241 31.961 31.700 0.034 0.000 0.746 67 G N 3.141 111.978 108.800 0.062 0.000 2.175 67 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.265 67 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.265 67 G C 1.139 176.088 174.900 0.083 0.000 0.979 67 G CA 0.324 45.460 45.100 0.059 0.000 0.663 67 G HN 0.505 nan 8.290 nan 0.000 0.533 68 K N -0.466 120.013 120.400 0.130 0.000 2.387 68 K HA 0.448 4.768 4.320 -0.000 0.000 0.197 68 K C 1.389 178.158 176.600 0.281 0.000 1.127 68 K CA 1.246 57.660 56.287 0.212 0.000 0.950 68 K CB 0.908 33.537 32.500 0.214 0.000 1.017 68 K HN 1.477 nan 8.250 nan 0.000 0.519 69 G N 0.452 109.393 108.800 0.235 0.000 2.318 69 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.367 69 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.367 69 G C -1.069 173.823 174.900 -0.013 0.000 1.260 69 G CA -0.767 44.351 45.100 0.030 0.000 1.055 69 G HN -0.039 nan 8.290 nan 0.000 0.484 70 T N 0.516 114.874 114.554 -0.327 0.000 2.824 70 T HA 0.746 5.096 4.350 -0.000 0.000 0.280 70 T C -1.008 173.319 174.700 -0.622 0.000 0.995 70 T CA 0.106 62.050 62.100 -0.261 0.000 1.009 70 T CB 1.034 69.816 68.868 -0.145 0.000 0.955 70 T HN 0.542 nan 8.240 nan 0.000 0.452 71 F N 1.334 121.241 119.950 -0.073 0.000 2.601 71 F HA 0.480 5.007 4.527 -0.000 0.000 0.309 71 F C -0.175 175.578 175.800 -0.079 0.000 1.089 71 F CA -1.431 56.534 58.000 -0.059 0.000 0.940 71 F CB 1.076 40.055 39.000 -0.034 0.000 1.273 71 F HN 0.256 nan 8.300 nan 0.000 0.450 72 I N 1.399 122.031 120.570 0.104 0.000 2.648 72 I HA -0.001 4.169 4.170 -0.000 0.000 0.284 72 I C 1.061 177.217 176.117 0.064 0.000 1.153 72 I CA 0.326 61.652 61.300 0.043 0.000 1.426 72 I CB 0.613 38.627 38.000 0.024 0.000 1.381 72 I HN 0.594 nan 8.210 nan 0.000 0.571 73 T N 4.453 119.024 114.554 0.027 0.000 2.856 73 T HA 0.081 4.431 4.350 -0.000 0.000 0.329 73 T C 1.359 176.065 174.700 0.011 0.000 1.094 73 T CA 0.524 62.634 62.100 0.017 0.000 1.112 73 T CB 0.596 69.466 68.868 0.004 0.000 1.009 73 T HN 0.846 nan 8.240 nan 0.000 0.550 74 G N 2.157 110.956 108.800 -0.002 0.000 2.551 74 G HA2 -0.046 3.913 3.960 -0.000 0.000 0.216 74 G HA3 -0.046 3.913 3.960 -0.000 0.000 0.216 74 G C 0.966 175.863 174.900 -0.006 0.000 1.137 74 G CA -0.090 45.005 45.100 -0.008 0.000 0.798 74 G HN 0.666 nan 8.290 nan 0.000 0.536 75 N N 0.813 119.511 118.700 -0.004 0.000 3.322 75 N HA 0.167 4.907 4.740 -0.000 0.000 0.290 75 N C 1.347 176.856 175.510 -0.002 0.000 1.297 75 N CA -0.074 52.974 53.050 -0.004 0.000 1.167 75 N CB 0.126 38.611 38.487 -0.004 0.000 1.434 75 N HN -0.101 nan 8.380 nan 0.000 0.526 76 T N -0.120 114.434 114.554 -0.001 0.000 2.788 76 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 76 T C 1.717 176.416 174.700 -0.001 0.000 1.044 76 T CA 1.551 63.651 62.100 -0.001 0.000 1.139 76 T CB 0.059 68.927 68.868 0.001 0.000 0.867 76 T HN 0.555 nan 8.240 nan 0.000 0.454 77 A N 0.510 123.329 122.820 -0.002 0.000 1.902 77 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 77 A C 2.555 180.138 177.584 -0.002 0.000 1.181 77 A CA 2.169 54.205 52.037 -0.002 0.000 0.623 77 A CB -1.055 17.944 19.000 -0.002 0.000 0.818 77 A HN 0.471 nan 8.150 nan 0.000 0.443 78 S N -0.671 115.028 115.700 -0.002 0.000 2.368 78 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 78 S C 1.899 176.498 174.600 -0.001 0.000 1.030 78 S CA 1.608 59.807 58.200 -0.001 0.000 0.999 78 S CB -0.477 62.722 63.200 -0.001 0.000 0.844 78 S HN 0.319 nan 8.310 nan 0.000 0.459 79 V N 1.940 121.853 119.914 -0.002 0.000 2.343 79 V HA -0.144 3.976 4.120 -0.000 0.000 0.247 79 V C 2.454 178.547 176.094 -0.003 0.000 1.051 79 V CA 1.846 64.144 62.300 -0.002 0.000 1.036 79 V CB -0.615 31.206 31.823 -0.004 0.000 0.654 79 V HN 0.462 nan 8.190 nan 0.000 0.451 80 K N 0.213 120.612 120.400 -0.002 0.000 2.057 80 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 80 K C 2.077 178.676 176.600 -0.002 0.000 1.049 80 K CA 1.520 57.806 56.287 -0.002 0.000 0.931 80 K CB -0.330 32.169 32.500 -0.002 0.000 0.714 80 K HN 0.428 nan 8.250 nan 0.000 0.440 81 N N 0.661 119.360 118.700 -0.002 0.000 2.120 81 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 81 N C 1.822 177.331 175.510 -0.001 0.000 1.024 81 N CA 1.118 54.167 53.050 -0.001 0.000 0.852 81 N CB -0.281 38.206 38.487 -0.001 0.000 1.003 81 N HN 0.017 nan 8.380 nan 0.000 0.424 82 S N 0.972 116.671 115.700 -0.001 0.000 2.382 82 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 82 S C 1.729 176.328 174.600 -0.002 0.000 1.027 82 S CA 0.987 59.186 58.200 -0.001 0.000 0.991 82 S CB -0.298 62.902 63.200 -0.001 0.000 0.823 82 S HN 0.441 nan 8.310 nan 0.000 0.469 83 N N 1.395 120.093 118.700 -0.003 0.000 2.188 83 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 83 N C 1.764 177.272 175.510 -0.003 0.000 1.018 83 N CA 1.310 54.358 53.050 -0.004 0.000 0.858 83 N CB -0.279 38.206 38.487 -0.004 0.000 0.989 83 N HN 0.428 nan 8.380 nan 0.000 0.426 84 Q N -0.377 119.421 119.800 -0.003 0.000 2.170 84 Q HA -0.083 4.256 4.340 -0.000 0.000 0.203 84 Q C 1.112 177.111 176.000 -0.002 0.000 0.976 84 Q CA 1.202 57.004 55.803 -0.002 0.000 0.858 84 Q CB -0.051 28.686 28.738 -0.002 0.000 0.907 84 Q HN 0.397 nan 8.270 nan 0.000 0.433 85 N N 0.339 119.038 118.700 -0.002 0.000 2.244 85 N HA -0.158 4.582 4.740 -0.000 0.000 0.183 85 N C 1.515 177.024 175.510 -0.002 0.000 1.016 85 N CA 0.960 54.009 53.050 -0.001 0.000 0.866 85 N CB -0.240 38.246 38.487 -0.001 0.000 0.980 85 N HN 0.255 nan 8.380 nan 0.000 0.430 86 R N 0.414 120.912 120.500 -0.003 0.000 2.073 86 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 86 R C 1.496 177.794 176.300 -0.004 0.000 1.134 86 R CA 1.058 57.156 56.100 -0.004 0.000 0.952 86 R CB -0.248 30.049 30.300 -0.006 0.000 0.850 86 R HN 0.031 nan 8.270 nan 0.000 0.433 87 L N 1.166 122.387 121.223 -0.003 0.000 2.042 87 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 87 L C 2.387 179.255 176.870 -0.002 0.000 1.076 87 L CA 1.549 56.388 54.840 -0.003 0.000 0.749 87 L CB -0.687 41.370 42.059 -0.003 0.000 0.893 87 L HN 0.234 nan 8.230 nan 0.000 0.432 88 L N -1.151 120.071 121.223 -0.002 0.000 2.141 88 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 88 L C 2.626 179.495 176.870 -0.001 0.000 1.094 88 L CA 1.013 55.853 54.840 -0.001 0.000 0.763 88 L CB -0.673 41.386 42.059 -0.001 0.000 0.908 88 L HN 0.294 nan 8.230 nan 0.000 0.437 89 A N -0.185 122.635 122.820 -0.001 0.000 1.897 89 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 89 A C 1.898 179.481 177.584 -0.001 0.000 1.181 89 A CA 1.683 53.719 52.037 -0.001 0.000 0.620 89 A CB -0.417 18.583 19.000 -0.001 0.000 0.821 89 A HN 0.316 nan 8.150 nan 0.000 0.443 90 D N -0.226 120.173 120.400 -0.002 0.000 2.123 90 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 90 D C 1.830 178.129 176.300 -0.001 0.000 0.992 90 D CA 1.279 55.278 54.000 -0.002 0.000 0.833 90 D CB -0.491 40.308 40.800 -0.003 0.000 0.954 90 D HN 0.330 nan 8.370 nan 0.000 0.455 91 L N 0.661 121.883 121.223 -0.001 0.000 2.012 91 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 91 L C 2.285 179.155 176.870 -0.001 0.000 1.073 91 L CA 1.736 56.575 54.840 -0.001 0.000 0.748 91 L CB -0.944 41.115 42.059 -0.001 0.000 0.891 91 L HN -0.067 nan 8.230 nan 0.000 0.431 92 S N -1.425 114.275 115.700 -0.000 0.000 2.382 92 S HA -0.267 4.203 4.470 -0.000 0.000 0.228 92 S C 2.050 176.650 174.600 0.000 0.000 1.027 92 S CA 1.573 59.773 58.200 -0.000 0.000 0.991 92 S CB -0.365 62.836 63.200 0.000 0.000 0.823 92 S HN 0.691 nan 8.310 nan 0.000 0.469 93 Q N 0.103 119.903 119.800 -0.000 0.000 2.046 93 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 93 Q C 2.158 178.158 176.000 0.000 0.000 0.975 93 Q CA 1.778 57.581 55.803 0.000 0.000 0.836 93 Q CB -0.379 28.359 28.738 -0.000 0.000 0.896 93 Q HN 0.496 nan 8.270 nan 0.000 0.428 94 V N 0.685 120.599 119.914 -0.000 0.000 2.427 94 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 94 V C 2.118 178.212 176.094 0.000 0.000 1.051 94 V CA 1.325 63.625 62.300 -0.000 0.000 1.048 94 V CB -0.319 31.503 31.823 -0.001 0.000 0.666 94 V HN 0.390 nan 8.190 nan 0.000 0.456 95 I N 0.554 121.124 120.570 0.000 0.000 2.113 95 I HA -0.219 3.951 4.170 -0.000 0.000 0.238 95 I C 2.813 178.930 176.117 0.000 0.000 1.070 95 I CA 1.670 62.970 61.300 0.000 0.000 1.332 95 I CB -0.845 37.155 38.000 0.000 0.000 1.044 95 I HN 0.383 nan 8.210 nan 0.000 0.402 96 A N 0.212 123.032 122.820 0.001 0.000 1.903 96 A HA -0.326 3.994 4.320 -0.000 0.000 0.219 96 A C 2.294 179.879 177.584 0.001 0.000 1.191 96 A CA 2.355 54.393 52.037 0.001 0.000 0.638 96 A CB -0.813 18.188 19.000 0.001 0.000 0.823 96 A HN 0.526 nan 8.150 nan 0.000 0.451 97 E N -0.736 119.465 120.200 0.001 0.000 2.204 97 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 97 E C 1.895 178.496 176.600 0.001 0.000 0.989 97 E CA 0.635 57.035 56.400 0.001 0.000 0.824 97 E CB -0.127 29.573 29.700 0.001 0.000 0.756 97 E HN 0.666 nan 8.360 nan 0.000 0.477 98 L N 0.919 122.142 121.223 0.001 0.000 2.109 98 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 98 L C 2.582 179.453 176.870 0.001 0.000 1.086 98 L CA 0.662 55.502 54.840 0.000 0.000 0.760 98 L CB -0.383 41.676 42.059 0.000 0.000 0.910 98 L HN 0.313 nan 8.230 nan 0.000 0.437 99 I N -1.880 118.691 120.570 0.001 0.000 2.315 99 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 99 I C 2.557 178.675 176.117 0.001 0.000 1.117 99 I CA 1.380 62.681 61.300 0.001 0.000 1.404 99 I CB -0.236 37.764 38.000 0.001 0.000 1.071 99 I HN 0.050 nan 8.210 nan 0.000 0.419 100 K N 2.168 122.569 120.400 0.001 0.000 2.103 100 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 100 K C 2.243 178.844 176.600 0.001 0.000 1.048 100 K CA 2.109 58.397 56.287 0.001 0.000 0.930 100 K CB -0.559 31.942 32.500 0.001 0.000 0.716 100 K HN 0.638 nan 8.250 nan 0.000 0.444 101 S N -1.592 114.109 115.700 0.001 0.000 2.555 101 S HA 0.085 4.555 4.470 -0.000 0.000 0.230 101 S C 1.298 175.898 174.600 0.001 0.000 0.978 101 S CA 0.774 58.974 58.200 0.001 0.000 0.934 101 S CB -0.125 63.075 63.200 0.001 0.000 0.766 101 S HN 0.545 nan 8.310 nan 0.000 0.533 102 G N -0.227 108.574 108.800 0.001 0.000 2.184 102 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.206 102 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.206 102 G C -0.093 174.807 174.900 0.000 0.000 0.995 102 G CA -0.204 44.897 45.100 0.000 0.000 0.651 102 G HN 0.705 nan 8.290 nan 0.000 0.511 103 V N 2.776 122.691 119.914 0.000 0.000 2.470 103 V HA 0.341 4.461 4.120 -0.000 0.000 0.276 103 V C 0.778 176.872 176.094 0.000 0.000 1.040 103 V CA -0.614 61.686 62.300 0.000 0.000 1.008 103 V CB 1.254 33.078 31.823 0.000 0.000 0.990 103 V HN 0.215 nan 8.190 nan 0.000 0.477 104 K N 3.731 124.131 120.400 0.000 0.000 2.295 104 K HA 0.201 4.521 4.320 -0.000 0.000 0.270 104 K C 1.519 178.120 176.600 0.000 0.000 1.011 104 K CA 0.450 56.737 56.287 0.000 0.000 0.953 104 K CB 1.043 33.543 32.500 0.000 0.000 0.956 104 K HN 0.791 nan 8.250 nan 0.000 0.477 105 G N 2.485 111.286 108.800 0.000 0.000 2.442 105 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.219 105 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.219 105 G C 1.075 175.975 174.900 0.000 0.000 1.141 105 G CA 0.751 45.851 45.100 0.000 0.000 0.763 105 G HN 0.603 nan 8.290 nan 0.000 0.554 106 E N -0.145 120.055 120.200 0.000 0.000 2.118 106 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 106 E C 2.392 178.992 176.600 0.000 0.000 0.992 106 E CA 0.876 57.276 56.400 0.000 0.000 0.804 106 E CB -0.197 29.503 29.700 0.000 0.000 0.741 106 E HN 0.448 nan 8.360 nan 0.000 0.458 107 R N 0.196 120.696 120.500 0.000 0.000 2.075 107 R HA 0.031 4.370 4.340 -0.000 0.000 0.226 107 R C 2.243 178.543 176.300 0.000 0.000 1.114 107 R CA 0.832 56.932 56.100 0.000 0.000 0.972 107 R CB -0.181 30.119 30.300 0.000 0.000 0.869 107 R HN 0.166 nan 8.270 nan 0.000 0.437 108 I N 1.373 121.943 120.570 0.000 0.000 2.194 108 I HA -0.365 3.805 4.170 -0.000 0.000 0.246 108 I C 2.131 178.248 176.117 -0.000 0.000 1.093 108 I CA 1.614 62.914 61.300 0.000 0.000 1.355 108 I CB -0.290 37.710 38.000 0.000 0.000 1.046 108 I HN 0.197 nan 8.210 nan 0.000 0.413 109 K N 0.577 120.977 120.400 0.000 0.000 2.032 109 K HA -0.250 4.069 4.320 -0.000 0.000 0.209 109 K C 2.209 178.809 176.600 -0.000 0.000 1.048 109 K CA 1.426 57.712 56.287 -0.000 0.000 0.927 109 K CB -0.262 32.238 32.500 -0.000 0.000 0.712 109 K HN 0.032 nan 8.250 nan 0.000 0.441 110 K N 1.801 122.201 120.400 -0.000 0.000 2.097 110 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 110 K C 1.803 178.403 176.600 -0.000 0.000 1.050 110 K CA 1.137 57.424 56.287 -0.000 0.000 0.938 110 K CB -0.400 32.100 32.500 -0.000 0.000 0.718 110 K HN 0.106 nan 8.250 nan 0.000 0.442 111 I N -0.111 120.459 120.570 -0.000 0.000 2.127 111 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 111 I C 2.059 178.176 176.117 -0.000 0.000 1.075 111 I CA 1.158 62.458 61.300 -0.000 0.000 1.334 111 I CB -0.279 37.721 38.000 -0.000 0.000 1.040 111 I HN -0.085 nan 8.210 nan 0.000 0.405 112 V N 0.885 120.799 119.914 -0.000 0.000 2.287 112 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 112 V C 2.137 178.231 176.094 -0.000 0.000 1.053 112 V CA 2.321 64.621 62.300 -0.000 0.000 1.027 112 V CB -0.951 30.872 31.823 -0.000 0.000 0.646 112 V HN 0.434 nan 8.190 nan 0.000 0.447 113 N N 0.355 119.055 118.700 -0.000 0.000 2.037 113 N HA -0.198 4.542 4.740 -0.000 0.000 0.196 113 N C 1.522 177.032 175.510 -0.000 0.000 1.034 113 N CA 1.911 54.961 53.050 -0.000 0.000 0.861 113 N CB -0.385 38.102 38.487 -0.000 0.000 1.039 113 N HN 0.489 nan 8.380 nan 0.000 0.427 114 D N 0.049 120.449 120.400 -0.000 0.000 2.097 114 D HA -0.088 4.552 4.640 -0.000 0.000 0.195 114 D C 2.051 178.351 176.300 -0.000 0.000 0.989 114 D CA 0.722 54.722 54.000 -0.000 0.000 0.827 114 D CB -0.374 40.425 40.800 -0.000 0.000 0.966 114 D HN 0.321 nan 8.370 nan 0.000 0.456 115 I N 0.532 121.102 120.570 -0.000 0.000 2.163 115 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 115 I C 2.389 178.505 176.117 -0.000 0.000 1.085 115 I CA 0.808 62.108 61.300 -0.000 0.000 1.347 115 I CB -0.174 37.826 38.000 -0.000 0.000 1.044 115 I HN -0.007 nan 8.210 nan 0.000 0.408 116 L N 0.323 121.546 121.223 -0.000 0.000 2.141 116 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 116 L C 1.713 178.583 176.870 -0.000 0.000 1.094 116 L CA 0.430 55.270 54.840 -0.000 0.000 0.763 116 L CB -0.966 41.093 42.059 -0.000 0.000 0.908 116 L HN 0.281 nan 8.230 nan 0.000 0.437 117 G N 0.000 108.800 108.800 -0.000 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 -0.000 0.000 0.502 117 G HN 0.000 nan 8.290 nan 0.000 0.925