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 1sqv_1_H DATA FIRST_RESID 12 DATA SEQUENCE ELVDPLTTVR EQcEQLEKCV KARERLELcD ERVSSRSQTE EDcTEELLDF DATA SEQUENCE LHARDHcVAH KLFNSLK 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.597 176.600 -0.004 0.000 1.382 12 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 12 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 13 L N 2.682 123.902 121.223 -0.004 0.000 2.462 13 L HA 0.368 4.708 4.340 -0.000 0.000 0.255 13 L C -0.389 176.477 176.870 -0.007 0.000 1.076 13 L CA -0.676 54.160 54.840 -0.006 0.000 0.920 13 L CB 1.660 43.716 42.059 -0.005 0.000 1.214 13 L HN 0.108 nan 8.230 nan 0.000 0.472 14 V N 0.649 120.557 119.914 -0.009 0.000 2.149 14 V HA 0.070 4.190 4.120 -0.000 0.000 0.245 14 V C 0.444 176.530 176.094 -0.014 0.000 1.349 14 V CA -0.249 62.044 62.300 -0.010 0.000 1.289 14 V CB -0.166 31.651 31.823 -0.010 0.000 1.401 14 V HN 0.516 nan 8.190 nan 0.000 0.501 15 D N 5.331 125.724 120.400 -0.012 0.000 2.348 15 D HA 0.192 4.832 4.640 -0.000 0.000 0.253 15 D C -1.408 174.881 176.300 -0.018 0.000 1.161 15 D CA -1.686 52.304 54.000 -0.017 0.000 0.876 15 D CB 2.384 43.178 40.800 -0.011 0.000 1.160 15 D HN 0.179 nan 8.370 nan 0.000 0.459 16 P HA -0.083 nan 4.420 nan 0.000 0.221 16 P C 1.458 178.745 177.300 -0.023 0.000 1.150 16 P CA 0.178 63.259 63.100 -0.031 0.000 0.800 16 P CB 0.323 31.990 31.700 -0.055 0.000 0.787 17 L N -0.386 120.823 121.223 -0.022 0.000 2.141 17 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 17 L C 1.561 178.434 176.870 0.005 0.000 1.094 17 L CA 2.169 57.003 54.840 -0.010 0.000 0.763 17 L CB -1.413 40.639 42.059 -0.011 0.000 0.908 17 L HN -0.032 nan 8.230 nan 0.000 0.437 18 T N -3.784 110.774 114.554 0.007 0.000 3.037 18 T HA 0.022 4.372 4.350 -0.000 0.000 0.251 18 T C 1.674 176.384 174.700 0.016 0.000 1.079 18 T CA 0.769 62.879 62.100 0.016 0.000 1.067 18 T CB -0.186 68.693 68.868 0.018 0.000 0.948 18 T HN 0.187 nan 8.240 nan 0.000 0.496 19 T N 2.439 116.997 114.554 0.007 0.000 2.665 19 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 19 T C 2.093 176.801 174.700 0.013 0.000 1.035 19 T CA 1.400 63.504 62.100 0.007 0.000 1.151 19 T CB -0.491 68.376 68.868 -0.002 0.000 0.862 19 T HN 0.180 nan 8.240 nan 0.000 0.438 20 V N 0.655 120.576 119.914 0.012 0.000 2.273 20 V HA -0.063 4.057 4.120 -0.000 0.000 0.242 20 V C 2.605 178.716 176.094 0.030 0.000 1.035 20 V CA 1.461 63.772 62.300 0.019 0.000 1.013 20 V CB -0.516 31.316 31.823 0.016 0.000 0.652 20 V HN 0.302 nan 8.190 nan 0.000 0.452 21 R N -0.246 120.272 120.500 0.031 0.000 2.119 21 R HA -0.263 4.077 4.340 -0.000 0.000 0.246 21 R C 2.336 178.674 176.300 0.062 0.000 1.146 21 R CA 2.245 58.371 56.100 0.043 0.000 0.962 21 R CB -0.303 30.026 30.300 0.048 0.000 0.863 21 R HN 0.612 nan 8.270 nan 0.000 0.442 22 E N 0.269 120.503 120.200 0.055 0.000 2.023 22 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 22 E C 2.033 178.667 176.600 0.057 0.000 1.003 22 E CA 1.847 58.282 56.400 0.058 0.000 0.809 22 E CB -0.029 29.696 29.700 0.041 0.000 0.755 22 E HN 0.456 nan 8.360 nan 0.000 0.449 23 Q N -0.063 119.764 119.800 0.046 0.000 2.436 23 Q HA -0.090 4.250 4.340 -0.000 0.000 0.209 23 Q C 2.068 178.099 176.000 0.052 0.000 0.965 23 Q CA 1.029 56.858 55.803 0.044 0.000 0.910 23 Q CB -0.058 28.701 28.738 0.035 0.000 0.980 23 Q HN 0.259 nan 8.270 nan 0.000 0.491 24 c N 1.036 119.669 118.600 0.054 0.000 2.519 24 c HA 0.065 4.635 4.570 -0.000 0.000 0.281 24 c C 2.146 176.277 174.090 0.069 0.000 1.331 24 c CA 0.504 56.866 56.329 0.055 0.000 1.725 24 c CB -0.403 42.131 42.510 0.040 0.000 2.079 24 c HN 0.594 nan 8.230 nan 0.000 0.496 25 E N 0.297 120.557 120.200 0.099 0.000 2.463 25 E HA -0.222 4.128 4.350 -0.000 0.000 0.201 25 E C 1.907 178.592 176.600 0.141 0.000 1.045 25 E CA 0.467 56.974 56.400 0.178 0.000 0.872 25 E CB -0.074 29.765 29.700 0.232 0.000 0.797 25 E HN 0.709 nan 8.360 nan 0.000 0.538 26 Q N 0.398 120.253 119.800 0.092 0.000 1.732 26 Q HA -0.098 4.242 4.340 -0.000 0.000 0.350 26 Q C 1.028 177.069 176.000 0.068 0.000 0.976 26 Q CA 0.718 56.563 55.803 0.070 0.000 0.895 26 Q CB 0.002 28.773 28.738 0.054 0.000 0.934 26 Q HN 0.134 nan 8.270 nan 0.000 0.413 27 L N 0.391 121.648 121.223 0.057 0.000 2.475 27 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 27 L C 1.684 178.580 176.870 0.044 0.000 1.204 27 L CA 0.496 55.363 54.840 0.045 0.000 0.843 27 L CB 0.107 42.189 42.059 0.038 0.000 1.360 27 L HN 0.415 nan 8.230 nan 0.000 0.527 28 E N -0.392 119.826 120.200 0.031 0.000 2.114 28 E HA -0.300 4.050 4.350 -0.000 0.000 0.199 28 E C 1.825 178.443 176.600 0.030 0.000 1.008 28 E CA 1.969 58.384 56.400 0.026 0.000 0.810 28 E CB -0.010 29.699 29.700 0.015 0.000 0.739 28 E HN 0.371 nan 8.360 nan 0.000 0.456 29 K N -0.351 120.066 120.400 0.029 0.000 2.211 29 K HA -0.013 4.307 4.320 -0.000 0.000 0.201 29 K C 2.159 178.795 176.600 0.060 0.000 1.052 29 K CA 0.903 57.207 56.287 0.028 0.000 0.973 29 K CB 0.255 32.757 32.500 0.003 0.000 0.766 29 K HN 0.254 nan 8.250 nan 0.000 0.466 30 C N -0.119 119.233 119.300 0.087 0.000 2.468 30 C HA 0.076 4.536 4.460 -0.000 0.000 0.277 30 C C 2.287 177.399 174.990 0.203 0.000 1.400 30 C CA -0.459 58.662 59.018 0.172 0.000 1.770 30 C CB -0.956 26.892 27.740 0.181 0.000 1.905 30 C HN 0.060 nan 8.230 nan 0.000 0.519 31 V N 1.889 121.874 119.914 0.117 0.000 2.332 31 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 31 V C 2.685 178.813 176.094 0.056 0.000 1.055 31 V CA 1.890 64.236 62.300 0.076 0.000 1.038 31 V CB -0.674 31.178 31.823 0.048 0.000 0.651 31 V HN 0.545 nan 8.190 nan 0.000 0.450 32 K N 0.277 120.712 120.400 0.057 0.000 2.167 32 K HA 0.109 4.429 4.320 -0.000 0.000 0.203 32 K C 2.157 178.785 176.600 0.047 0.000 1.052 32 K CA 1.288 57.597 56.287 0.038 0.000 0.956 32 K CB -0.251 32.266 32.500 0.028 0.000 0.735 32 K HN 0.482 nan 8.250 nan 0.000 0.451 33 A N 1.034 123.908 122.820 0.089 0.000 2.169 33 A HA -0.036 4.284 4.320 -0.000 0.000 0.212 33 A C 2.046 179.702 177.584 0.120 0.000 1.153 33 A CA 0.572 52.681 52.037 0.120 0.000 0.756 33 A CB -0.158 18.942 19.000 0.166 0.000 0.813 33 A HN 0.132 nan 8.150 nan 0.000 0.471 34 R N -0.077 120.462 120.500 0.064 0.000 2.062 34 R HA -0.032 4.308 4.340 -0.000 0.000 0.226 34 R C 1.982 178.232 176.300 -0.084 0.000 1.125 34 R CA 1.457 57.478 56.100 -0.131 0.000 0.966 34 R CB -0.236 29.962 30.300 -0.171 0.000 0.861 34 R HN 0.607 nan 8.270 nan 0.000 0.433 35 E N -0.078 120.103 120.200 -0.031 0.000 2.058 35 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 35 E C 1.945 178.532 176.600 -0.022 0.000 0.997 35 E CA 1.359 57.744 56.400 -0.024 0.000 0.801 35 E CB 0.088 29.784 29.700 -0.007 0.000 0.746 35 E HN 0.250 nan 8.360 nan 0.000 0.450 36 R N 0.116 120.611 120.500 -0.009 0.000 2.275 36 R HA 0.055 4.395 4.340 -0.000 0.000 0.199 36 R C 2.172 178.466 176.300 -0.009 0.000 0.989 36 R CA 0.032 56.130 56.100 -0.005 0.000 1.016 36 R CB 0.134 30.438 30.300 0.006 0.000 0.918 36 R HN 0.198 nan 8.270 nan 0.000 0.473 37 L N 0.716 121.925 121.223 -0.023 0.000 2.168 37 L HA -0.009 4.331 4.340 -0.000 0.000 0.203 37 L C 1.370 178.206 176.870 -0.056 0.000 1.078 37 L CA 1.733 56.549 54.840 -0.040 0.000 0.780 37 L CB -0.148 41.870 42.059 -0.069 0.000 0.939 37 L HN 0.180 nan 8.230 nan 0.000 0.451 38 E N 0.181 120.339 120.200 -0.069 0.000 2.077 38 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 38 E C 2.001 178.578 176.600 -0.038 0.000 0.989 38 E CA 1.020 57.383 56.400 -0.062 0.000 0.800 38 E CB -0.010 29.652 29.700 -0.064 0.000 0.746 38 E HN 0.404 nan 8.360 nan 0.000 0.452 39 L N 0.170 121.375 121.223 -0.029 0.000 2.627 39 L HA -0.005 4.335 4.340 -0.000 0.000 0.233 39 L C 1.678 178.538 176.870 -0.016 0.000 1.144 39 L CA -0.210 54.618 54.840 -0.019 0.000 0.892 39 L CB 0.209 42.259 42.059 -0.015 0.000 1.039 39 L HN 0.271 nan 8.230 nan 0.000 0.442 40 c N -1.087 117.502 118.600 -0.018 0.000 2.935 40 c HA 0.057 4.627 4.570 -0.000 0.000 0.308 40 c C 2.107 176.187 174.090 -0.016 0.000 1.263 40 c CA -0.137 56.184 56.329 -0.013 0.000 1.738 40 c CB -0.132 42.372 42.510 -0.009 0.000 2.237 40 c HN 0.510 nan 8.230 nan 0.000 0.600 41 D N 1.197 121.583 120.400 -0.024 0.000 2.084 41 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 41 D C 1.844 178.133 176.300 -0.019 0.000 0.990 41 D CA 1.466 55.451 54.000 -0.024 0.000 0.826 41 D CB -0.500 40.279 40.800 -0.035 0.000 0.971 41 D HN 0.578 nan 8.370 nan 0.000 0.453 42 E N 0.105 120.294 120.200 -0.019 0.000 2.265 42 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 42 E C 2.059 178.652 176.600 -0.011 0.000 0.996 42 E CA 0.437 56.828 56.400 -0.015 0.000 0.832 42 E CB 0.166 29.857 29.700 -0.015 0.000 0.756 42 E HN 0.094 nan 8.360 nan 0.000 0.491 43 R N -0.307 120.186 120.500 -0.011 0.000 2.140 43 R HA 0.031 4.371 4.340 -0.000 0.000 0.213 43 R C 1.731 178.028 176.300 -0.006 0.000 1.059 43 R CA 0.602 56.697 56.100 -0.008 0.000 1.000 43 R CB 0.401 30.697 30.300 -0.007 0.000 0.910 43 R HN 0.082 nan 8.270 nan 0.000 0.455 44 V N -0.328 119.582 119.914 -0.006 0.000 2.627 44 V HA -0.076 4.044 4.120 -0.000 0.000 0.239 44 V C 1.783 177.875 176.094 -0.004 0.000 1.077 44 V CA 1.538 63.835 62.300 -0.004 0.000 1.103 44 V CB 0.475 32.296 31.823 -0.004 0.000 0.802 44 V HN 0.362 nan 8.190 nan 0.000 0.482 45 S N -0.281 115.416 115.700 -0.005 0.000 2.660 45 S HA -0.035 4.435 4.470 -0.000 0.000 0.228 45 S C 1.494 176.091 174.600 -0.004 0.000 0.966 45 S CA 0.847 59.044 58.200 -0.004 0.000 0.940 45 S CB -0.347 62.850 63.200 -0.004 0.000 0.773 45 S HN 0.409 nan 8.310 nan 0.000 0.535 46 S N 1.086 116.783 115.700 -0.004 0.000 2.660 46 S HA 0.241 4.711 4.470 -0.000 0.000 0.228 46 S C 0.622 175.220 174.600 -0.003 0.000 0.966 46 S CA 0.044 58.242 58.200 -0.004 0.000 0.940 46 S CB -0.170 63.028 63.200 -0.004 0.000 0.773 46 S HN 0.545 nan 8.310 nan 0.000 0.535 47 R N -0.134 120.364 120.500 -0.002 0.000 2.781 47 R HA 0.445 4.785 4.340 -0.000 0.000 0.268 47 R C -1.365 174.934 176.300 -0.001 0.000 1.047 47 R CA -0.325 55.774 56.100 -0.002 0.000 0.925 47 R CB 1.821 32.120 30.300 -0.002 0.000 1.246 47 R HN 0.268 nan 8.270 nan 0.000 0.456 48 S N -0.595 115.104 115.700 -0.001 0.000 2.627 48 S HA 0.278 4.748 4.470 -0.000 0.000 0.283 48 S C -0.432 174.168 174.600 -0.000 0.000 1.127 48 S CA -0.597 57.603 58.200 -0.001 0.000 0.863 48 S CB 2.112 65.311 63.200 -0.001 0.000 1.121 48 S HN 0.713 nan 8.310 nan 0.000 0.479 49 Q N -0.688 119.112 119.800 0.000 0.000 2.487 49 Q HA -0.153 4.187 4.340 -0.000 0.000 0.279 49 Q C -0.367 175.634 176.000 0.000 0.000 1.228 49 Q CA 1.144 56.948 55.803 0.000 0.000 0.873 49 Q CB -1.730 27.008 28.738 0.000 0.000 1.260 49 Q HN 0.859 nan 8.270 nan 0.000 0.471 50 T N -0.612 113.943 114.554 0.000 0.000 2.875 50 T HA 0.436 4.786 4.350 -0.000 0.000 0.284 50 T C -0.087 174.614 174.700 0.001 0.000 0.995 50 T CA -0.280 61.820 62.100 0.001 0.000 1.060 50 T CB 1.021 69.889 68.868 0.000 0.000 0.967 50 T HN 0.281 nan 8.240 nan 0.000 0.476 51 E N 2.663 122.864 120.200 0.002 0.000 4.170 51 E HA 0.142 4.492 4.350 -0.000 0.000 0.215 51 E C -0.745 175.856 176.600 0.003 0.000 1.119 51 E CA -0.117 56.285 56.400 0.002 0.000 1.396 51 E CB 0.571 30.273 29.700 0.003 0.000 1.182 51 E HN 0.476 nan 8.360 nan 0.000 0.438 52 E N 2.294 122.495 120.200 0.002 0.000 2.400 52 E HA 0.004 4.354 4.350 -0.000 0.000 0.232 52 E C -0.140 176.462 176.600 0.003 0.000 0.988 52 E CA -0.002 56.400 56.400 0.002 0.000 0.823 52 E CB 0.341 30.041 29.700 0.001 0.000 1.246 52 E HN 0.451 nan 8.360 nan 0.000 0.441 53 D N 1.472 121.875 120.400 0.005 0.000 2.340 53 D HA -0.091 4.549 4.640 -0.000 0.000 0.220 53 D C 0.930 177.236 176.300 0.009 0.000 1.039 53 D CA -0.212 53.791 54.000 0.006 0.000 0.866 53 D CB -0.244 40.561 40.800 0.007 0.000 0.913 53 D HN 0.387 nan 8.370 nan 0.000 0.523 54 c N 0.451 119.056 118.600 0.008 0.000 4.265 54 c HA -0.232 4.338 4.570 -0.000 0.000 0.287 54 c C 1.950 176.050 174.090 0.016 0.000 1.451 54 c CA 1.357 57.692 56.329 0.010 0.000 1.966 54 c CB -2.768 39.745 42.510 0.005 0.000 1.302 54 c HN 0.565 nan 8.230 nan 0.000 0.794 55 T N -0.452 114.113 114.554 0.019 0.000 2.867 55 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 55 T C 1.430 176.150 174.700 0.033 0.000 1.057 55 T CA 1.683 63.799 62.100 0.027 0.000 1.136 55 T CB -0.238 68.645 68.868 0.025 0.000 0.874 55 T HN 0.875 nan 8.240 nan 0.000 0.466 56 E N 1.022 121.237 120.200 0.025 0.000 2.070 56 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 56 E C 1.913 178.534 176.600 0.034 0.000 1.004 56 E CA 1.509 57.923 56.400 0.024 0.000 0.805 56 E CB 0.022 29.730 29.700 0.014 0.000 0.744 56 E HN 0.493 nan 8.360 nan 0.000 0.451 57 E N 0.174 120.395 120.200 0.036 0.000 2.299 57 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 57 E C 1.811 178.463 176.600 0.086 0.000 0.998 57 E CA 0.220 56.648 56.400 0.046 0.000 0.851 57 E CB -0.070 29.646 29.700 0.027 0.000 0.795 57 E HN 0.213 nan 8.360 nan 0.000 0.492 58 L N 0.221 121.496 121.223 0.086 0.000 2.046 58 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 58 L C 1.730 178.712 176.870 0.187 0.000 1.077 58 L CA 1.463 56.385 54.840 0.137 0.000 0.747 58 L CB -0.090 42.028 42.059 0.098 0.000 0.896 58 L HN 0.130 nan 8.230 nan 0.000 0.432 59 L N -0.636 120.658 121.223 0.119 0.000 2.056 59 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 59 L C 2.029 178.963 176.870 0.106 0.000 1.078 59 L CA 1.582 56.482 54.840 0.101 0.000 0.749 59 L CB -0.908 41.191 42.059 0.067 0.000 0.901 59 L HN 0.283 nan 8.230 nan 0.000 0.433 60 D N -0.264 120.191 120.400 0.090 0.000 2.219 60 D HA -0.221 4.419 4.640 -0.000 0.000 0.205 60 D C 1.843 178.215 176.300 0.119 0.000 0.970 60 D CA 0.855 54.892 54.000 0.061 0.000 0.851 60 D CB -0.293 40.513 40.800 0.009 0.000 0.943 60 D HN 0.248 nan 8.370 nan 0.000 0.488 61 F N 1.384 121.361 119.950 0.045 0.000 2.102 61 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 61 F C 1.695 177.539 175.800 0.073 0.000 1.105 61 F CA 1.227 59.258 58.000 0.051 0.000 1.239 61 F CB -0.326 38.694 39.000 0.033 0.000 0.991 61 F HN -0.106 nan 8.300 nan 0.000 0.474 62 L N -0.183 120.905 121.223 -0.225 0.000 2.131 62 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 62 L C 2.772 179.559 176.870 -0.139 0.000 1.092 62 L CA 1.496 56.171 54.840 -0.276 0.000 0.759 62 L CB -1.143 40.891 42.059 -0.042 0.000 0.903 62 L HN 0.337 nan 8.230 nan 0.000 0.435 63 H N 0.552 119.555 119.070 -0.112 0.000 2.267 63 H HA -0.180 4.376 4.556 -0.000 0.000 0.297 63 H C 2.063 177.354 175.328 -0.063 0.000 1.080 63 H CA 2.032 58.046 56.048 -0.057 0.000 1.278 63 H CB 0.233 29.980 29.762 -0.024 0.000 1.365 63 H HN 0.317 nan 8.280 nan 0.000 0.489 64 A N 1.569 124.472 122.820 0.138 0.000 2.016 64 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 64 A C 2.588 180.138 177.584 -0.057 0.000 1.162 64 A CA 0.486 52.562 52.037 0.064 0.000 0.662 64 A CB -0.368 18.673 19.000 0.068 0.000 0.812 64 A HN 0.281 nan 8.150 nan 0.000 0.450 65 R N 0.343 120.714 120.500 -0.216 0.000 2.082 65 R HA -0.132 4.208 4.340 -0.000 0.000 0.228 65 R C 1.198 177.424 176.300 -0.124 0.000 1.140 65 R CA 1.976 57.922 56.100 -0.258 0.000 0.920 65 R CB -0.595 29.346 30.300 -0.599 0.000 0.828 65 R HN 0.458 nan 8.270 nan 0.000 0.430 66 D N -0.944 119.373 120.400 -0.139 0.000 2.269 66 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 66 D C 1.688 177.951 176.300 -0.062 0.000 0.963 66 D CA 0.717 54.663 54.000 -0.090 0.000 0.864 66 D CB -0.247 40.497 40.800 -0.094 0.000 0.936 66 D HN 0.437 nan 8.370 nan 0.000 0.505 67 H N 0.505 119.467 119.070 -0.180 0.000 2.252 67 H HA -0.209 4.347 4.556 -0.000 0.000 0.292 67 H C 2.408 177.699 175.328 -0.062 0.000 1.082 67 H CA 2.833 58.789 56.048 -0.153 0.000 1.229 67 H CB -0.251 29.396 29.762 -0.191 0.000 1.353 67 H HN 0.245 nan 8.280 nan 0.000 0.488 68 c N -0.136 118.564 118.600 0.168 0.000 2.446 68 c HA -0.016 4.554 4.570 -0.000 0.000 0.279 68 c C 2.713 176.861 174.090 0.097 0.000 1.366 68 c CA 0.550 56.972 56.329 0.155 0.000 1.763 68 c CB -1.246 41.343 42.510 0.131 0.000 1.929 68 c HN 0.506 nan 8.230 nan 0.000 0.509 69 V N 2.200 122.140 119.914 0.044 0.000 2.250 69 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 69 V C 3.180 179.304 176.094 0.050 0.000 1.060 69 V CA 2.749 65.068 62.300 0.033 0.000 1.030 69 V CB -1.437 30.389 31.823 0.005 0.000 0.643 69 V HN 0.759 nan 8.190 nan 0.000 0.445 70 A N -1.120 121.712 122.820 0.019 0.000 1.897 70 A HA -0.252 4.068 4.320 -0.000 0.000 0.215 70 A C 2.062 179.662 177.584 0.027 0.000 1.181 70 A CA 1.875 53.916 52.037 0.008 0.000 0.620 70 A CB -0.848 18.097 19.000 -0.091 0.000 0.821 70 A HN 0.735 nan 8.150 nan 0.000 0.443 71 H N -0.785 118.238 119.070 -0.078 0.000 2.518 71 H HA 0.024 4.580 4.556 -0.000 0.000 0.289 71 H C 1.712 177.042 175.328 0.003 0.000 1.051 71 H CA 1.910 57.929 56.048 -0.048 0.000 1.280 71 H CB 0.057 29.796 29.762 -0.039 0.000 1.380 71 H HN 0.486 nan 8.280 nan 0.000 0.566 72 K N -1.282 119.120 120.400 0.003 0.000 2.362 72 K HA 0.143 4.463 4.320 -0.000 0.000 0.203 72 K C 1.941 178.556 176.600 0.025 0.000 1.198 72 K CA 0.377 56.652 56.287 -0.021 0.000 0.908 72 K CB 0.116 32.630 32.500 0.023 0.000 1.236 72 K HN 0.105 nan 8.250 nan 0.000 0.487 73 L N 0.438 121.708 121.223 0.079 0.000 2.013 73 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 73 L C 1.732 178.649 176.870 0.078 0.000 1.073 73 L CA 1.644 56.534 54.840 0.083 0.000 0.753 73 L CB -0.124 42.010 42.059 0.125 0.000 0.890 73 L HN 0.138 nan 8.230 nan 0.000 0.432 74 F N -0.148 119.774 119.950 -0.047 0.000 2.502 74 F HA -0.120 4.407 4.527 0.000 0.000 0.298 74 F C 2.192 177.968 175.800 -0.041 0.000 1.111 74 F CA 1.145 59.120 58.000 -0.041 0.000 1.445 74 F CB -0.483 38.492 39.000 -0.041 0.000 1.081 74 F HN 0.239 nan 8.300 nan 0.000 0.558 75 N N -0.703 118.048 118.700 0.085 0.000 2.309 75 N HA -0.145 4.595 4.740 -0.000 0.000 0.182 75 N C 1.818 177.323 175.510 -0.009 0.000 1.018 75 N CA 1.339 54.406 53.050 0.027 0.000 0.876 75 N CB -0.087 38.400 38.487 -0.001 0.000 0.972 75 N HN -0.034 nan 8.380 nan 0.000 0.434 76 S N -0.543 115.137 115.700 -0.032 0.000 2.470 76 S HA 0.184 4.654 4.470 -0.000 0.000 0.225 76 S C 0.391 174.947 174.600 -0.074 0.000 1.006 76 S CA -0.019 58.152 58.200 -0.048 0.000 0.934 76 S CB 0.151 63.323 63.200 -0.047 0.000 0.778 76 S HN 0.226 nan 8.310 nan 0.000 0.517 77 L N 2.048 123.198 121.223 -0.121 0.000 2.349 77 L HA 0.436 4.776 4.340 -0.000 0.000 0.275 77 L C 0.273 177.076 176.870 -0.111 0.000 1.115 77 L CA 0.068 54.808 54.840 -0.167 0.000 0.820 77 L CB 0.969 42.821 42.059 -0.345 0.000 1.135 77 L HN 0.095 nan 8.230 nan 0.000 0.445 78 K N 0.000 120.346 120.400 -0.090 0.000 2.780 78 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 78 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 78 K CB 0.000 32.476 32.500 -0.041 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543