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 1sfu_1_B DATA FIRST_RESID 6 DATA SEQUENCE CTVNDAEIFS LVKKEVLSLN TNDYTTAISL SNRLKINKKK INQQLYKLQK DATA SEQUENCE EDTVKMVPSN PPKWFKNYNC 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 6 C HA 0.000 nan 4.460 nan 0.000 0.000 6 C C 0.000 174.990 174.990 0.001 0.000 0.000 6 C CA 0.000 59.018 59.018 0.000 0.000 0.000 6 C CB 0.000 27.740 27.740 0.000 0.000 0.000 7 T N -1.556 112.999 114.554 0.001 0.000 2.900 7 T HA 0.665 5.015 4.350 -0.000 0.000 0.303 7 T C -0.741 173.962 174.700 0.004 0.000 1.142 7 T CA -0.396 61.705 62.100 0.002 0.000 1.007 7 T CB 1.660 70.529 68.868 0.002 0.000 1.156 7 T HN -0.052 nan 8.240 nan 0.000 0.490 8 V N 3.940 123.856 119.914 0.004 0.000 2.415 8 V HA 0.257 4.377 4.120 -0.000 0.000 0.267 8 V C 0.701 176.802 176.094 0.010 0.000 1.042 8 V CA -0.659 61.646 62.300 0.008 0.000 1.000 8 V CB -0.806 31.021 31.823 0.007 0.000 1.015 8 V HN 1.014 nan 8.190 nan 0.000 0.478 9 N N 3.595 122.302 118.700 0.012 0.000 2.364 9 N HA 0.162 4.902 4.740 -0.000 0.000 0.264 9 N C 0.656 176.180 175.510 0.024 0.000 1.263 9 N CA -0.607 52.451 53.050 0.013 0.000 0.959 9 N CB 0.398 38.889 38.487 0.007 0.000 1.204 9 N HN 0.368 nan 8.380 nan 0.000 0.550 10 D N -0.192 120.221 120.400 0.021 0.000 2.127 10 D HA -0.256 4.384 4.640 -0.000 0.000 0.190 10 D C 1.780 178.118 176.300 0.063 0.000 1.000 10 D CA 2.514 56.536 54.000 0.036 0.000 0.839 10 D CB -0.981 39.828 40.800 0.016 0.000 0.955 10 D HN 0.717 nan 8.370 nan 0.000 0.446 11 A N 0.582 123.418 122.820 0.026 0.000 1.978 11 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 11 A C 2.103 179.750 177.584 0.104 0.000 1.170 11 A CA 1.878 53.932 52.037 0.027 0.000 0.636 11 A CB -0.544 18.444 19.000 -0.021 0.000 0.810 11 A HN 0.233 nan 8.150 nan 0.000 0.448 12 E N -0.536 119.708 120.200 0.072 0.000 2.112 12 E HA 0.014 4.364 4.350 -0.000 0.000 0.190 12 E C 1.767 178.411 176.600 0.072 0.000 0.979 12 E CA 0.822 57.262 56.400 0.067 0.000 0.814 12 E CB -0.143 29.578 29.700 0.035 0.000 0.762 12 E HN 0.700 nan 8.360 nan 0.000 0.460 13 I N 0.269 120.882 120.570 0.072 0.000 2.439 13 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 13 I C 1.994 178.146 176.117 0.058 0.000 1.139 13 I CA 0.480 61.807 61.300 0.044 0.000 1.438 13 I CB -0.124 37.895 38.000 0.031 0.000 1.085 13 I HN 0.114 nan 8.210 nan 0.000 0.427 14 F N 1.795 121.725 119.950 -0.032 0.000 2.095 14 F HA -0.285 4.242 4.527 -0.000 0.000 0.298 14 F C 2.644 178.423 175.800 -0.034 0.000 1.104 14 F CA 1.959 59.938 58.000 -0.035 0.000 1.232 14 F CB -0.237 38.749 39.000 -0.023 0.000 0.987 14 F HN -0.068 nan 8.300 nan 0.000 0.475 15 S N 0.905 116.683 115.700 0.130 0.000 2.368 15 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 15 S C 2.095 176.651 174.600 -0.073 0.000 1.030 15 S CA 1.513 59.729 58.200 0.027 0.000 0.999 15 S CB -0.566 62.686 63.200 0.086 0.000 0.844 15 S HN 0.381 nan 8.310 nan 0.000 0.459 16 L N 0.930 122.120 121.223 -0.055 0.000 2.046 16 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 16 L C 2.346 179.144 176.870 -0.121 0.000 1.077 16 L CA 0.926 55.724 54.840 -0.070 0.000 0.747 16 L CB -0.748 41.283 42.059 -0.047 0.000 0.896 16 L HN 0.201 nan 8.230 nan 0.000 0.432 17 V N 0.015 119.826 119.914 -0.172 0.000 2.358 17 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 17 V C 2.553 178.483 176.094 -0.272 0.000 1.047 17 V CA 1.764 63.929 62.300 -0.225 0.000 1.035 17 V CB -0.520 31.142 31.823 -0.268 0.000 0.658 17 V HN 0.427 nan 8.190 nan 0.000 0.452 18 K N 0.260 120.435 120.400 -0.375 0.000 2.103 18 K HA -0.248 4.072 4.320 -0.000 0.000 0.207 18 K C 2.367 178.857 176.600 -0.184 0.000 1.048 18 K CA 1.484 57.559 56.287 -0.354 0.000 0.930 18 K CB -0.140 32.087 32.500 -0.455 0.000 0.716 18 K HN 0.215 nan 8.250 nan 0.000 0.444 19 K N 0.927 121.244 120.400 -0.139 0.000 2.057 19 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 19 K C 1.699 178.253 176.600 -0.077 0.000 1.050 19 K CA 1.430 57.667 56.287 -0.083 0.000 0.935 19 K CB 0.037 32.501 32.500 -0.061 0.000 0.715 19 K HN 0.176 nan 8.250 nan 0.000 0.439 20 E N 0.626 120.771 120.200 -0.092 0.000 2.077 20 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 20 E C 2.174 178.728 176.600 -0.076 0.000 0.989 20 E CA 0.917 57.268 56.400 -0.081 0.000 0.800 20 E CB -0.330 29.314 29.700 -0.092 0.000 0.746 20 E HN 0.092 nan 8.360 nan 0.000 0.452 21 V N 1.483 121.340 119.914 -0.096 0.000 2.427 21 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 21 V C 2.415 178.486 176.094 -0.039 0.000 1.051 21 V CA 1.100 63.358 62.300 -0.070 0.000 1.048 21 V CB -0.418 31.351 31.823 -0.091 0.000 0.666 21 V HN 0.202 nan 8.190 nan 0.000 0.456 22 L N 0.803 121.998 121.223 -0.047 0.000 2.465 22 L HA -0.051 4.289 4.340 -0.000 0.000 0.224 22 L C 2.206 179.069 176.870 -0.012 0.000 1.145 22 L CA 1.295 56.121 54.840 -0.022 0.000 0.834 22 L CB -0.371 41.672 42.059 -0.026 0.000 0.944 22 L HN 0.537 nan 8.230 nan 0.000 0.451 23 S N -1.132 114.554 115.700 -0.023 0.000 2.575 23 S HA 0.190 4.660 4.470 -0.000 0.000 0.215 23 S C 0.624 175.216 174.600 -0.014 0.000 0.966 23 S CA -0.452 57.738 58.200 -0.017 0.000 0.911 23 S CB -0.244 62.940 63.200 -0.027 0.000 0.780 23 S HN 0.185 nan 8.310 nan 0.000 0.514 24 L N 2.507 123.725 121.223 -0.009 0.000 2.417 24 L HA 0.323 4.663 4.340 -0.000 0.000 0.268 24 L C 0.493 177.376 176.870 0.022 0.000 1.158 24 L CA -0.658 54.178 54.840 -0.005 0.000 0.819 24 L CB 0.239 42.297 42.059 -0.002 0.000 1.112 24 L HN 0.196 nan 8.230 nan 0.000 0.458 25 N N 0.633 119.346 118.700 0.022 0.000 2.424 25 N HA 0.087 4.827 4.740 -0.000 0.000 0.257 25 N C 1.066 176.631 175.510 0.092 0.000 1.250 25 N CA -0.153 52.925 53.050 0.046 0.000 0.946 25 N CB 0.961 39.468 38.487 0.033 0.000 1.175 25 N HN 0.595 nan 8.380 nan 0.000 0.477 26 T N 0.976 115.598 114.554 0.113 0.000 2.522 26 T HA -0.258 4.092 4.350 -0.000 0.000 0.253 26 T C 1.043 175.889 174.700 0.243 0.000 1.218 26 T CA 1.662 63.869 62.100 0.179 0.000 1.155 26 T CB -0.341 68.626 68.868 0.164 0.000 0.855 26 T HN 0.581 nan 8.240 nan 0.000 0.435 27 N N 1.517 120.355 118.700 0.231 0.000 2.251 27 N HA 0.084 4.824 4.740 -0.000 0.000 0.217 27 N C -1.077 174.674 175.510 0.403 0.000 1.124 27 N CA -0.296 52.941 53.050 0.312 0.000 0.843 27 N CB 0.337 38.963 38.487 0.232 0.000 1.024 27 N HN 0.583 nan 8.380 nan 0.000 0.501 28 D N -0.022 120.519 120.400 0.236 0.000 2.229 28 D HA 0.173 4.813 4.640 -0.000 0.000 0.249 28 D C -0.170 176.063 176.300 -0.113 0.000 1.027 28 D CA -0.478 53.551 54.000 0.048 0.000 0.923 28 D CB 0.555 41.304 40.800 -0.084 0.000 1.174 28 D HN 0.114 nan 8.370 nan 0.000 0.443 29 Y N -1.564 118.481 120.300 -0.425 0.000 2.675 29 Y HA 0.831 5.381 4.550 -0.000 0.000 0.328 29 Y C -0.124 175.586 175.900 -0.318 0.000 1.092 29 Y CA -1.114 56.562 58.100 -0.706 0.000 1.190 29 Y CB 1.200 38.785 38.460 -1.458 0.000 1.350 29 Y HN 0.534 nan 8.280 nan 0.000 0.525 30 T N -0.281 114.307 114.554 0.056 0.000 2.787 30 T HA 0.664 5.013 4.350 -0.000 0.000 0.297 30 T C -1.199 173.660 174.700 0.264 0.000 1.221 30 T CA -0.118 62.029 62.100 0.079 0.000 1.006 30 T CB 1.246 70.106 68.868 -0.013 0.000 1.328 30 T HN 1.210 nan 8.240 nan 0.000 0.509 31 T N -0.661 114.003 114.554 0.184 0.000 2.901 31 T HA 0.741 5.091 4.350 -0.000 0.000 0.293 31 T C 1.446 176.192 174.700 0.077 0.000 1.084 31 T CA -0.116 62.123 62.100 0.231 0.000 1.008 31 T CB 1.234 70.212 68.868 0.184 0.000 1.170 31 T HN 0.755 nan 8.240 nan 0.000 0.509 32 A N 0.900 123.757 122.820 0.061 0.000 1.883 32 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 32 A C 2.105 179.678 177.584 -0.018 0.000 1.186 32 A CA 1.701 53.704 52.037 -0.057 0.000 0.624 32 A CB -1.036 17.960 19.000 -0.007 0.000 0.822 32 A HN 0.870 nan 8.150 nan 0.000 0.444 33 I N -0.364 120.223 120.570 0.028 0.000 2.361 33 I HA -0.150 4.020 4.170 -0.000 0.000 0.251 33 I C 2.554 178.673 176.117 0.005 0.000 1.133 33 I CA 1.902 63.214 61.300 0.019 0.000 1.413 33 I CB -0.444 37.576 38.000 0.034 0.000 1.073 33 I HN 0.304 nan 8.210 nan 0.000 0.424 34 S N -0.085 115.621 115.700 0.010 0.000 2.355 34 S HA -0.121 4.349 4.470 -0.000 0.000 0.222 34 S C 2.093 176.676 174.600 -0.029 0.000 1.031 34 S CA 1.456 59.652 58.200 -0.006 0.000 0.993 34 S CB -0.449 62.751 63.200 -0.001 0.000 0.859 34 S HN 0.505 nan 8.310 nan 0.000 0.453 35 L N 0.951 122.146 121.223 -0.047 0.000 2.093 35 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 35 L C 2.860 179.695 176.870 -0.058 0.000 1.085 35 L CA 1.294 56.093 54.840 -0.069 0.000 0.755 35 L CB -0.618 41.372 42.059 -0.115 0.000 0.904 35 L HN 0.365 nan 8.230 nan 0.000 0.435 36 S N 0.050 115.722 115.700 -0.047 0.000 2.368 36 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 36 S C 1.849 176.434 174.600 -0.026 0.000 1.030 36 S CA 1.607 59.786 58.200 -0.034 0.000 0.999 36 S CB -0.145 63.042 63.200 -0.022 0.000 0.844 36 S HN 0.448 nan 8.310 nan 0.000 0.459 37 N N 1.122 119.810 118.700 -0.021 0.000 2.135 37 N HA -0.032 4.708 4.740 -0.000 0.000 0.186 37 N C 1.868 177.364 175.510 -0.022 0.000 1.027 37 N CA 1.000 54.039 53.050 -0.018 0.000 0.849 37 N CB -0.577 37.902 38.487 -0.013 0.000 1.002 37 N HN 0.464 nan 8.380 nan 0.000 0.425 38 R N 0.218 120.701 120.500 -0.028 0.000 2.152 38 R HA 0.035 4.375 4.340 -0.000 0.000 0.232 38 R C 0.404 176.685 176.300 -0.032 0.000 1.117 38 R CA 0.731 56.812 56.100 -0.031 0.000 0.981 38 R CB 0.062 30.338 30.300 -0.039 0.000 0.870 38 R HN 0.120 nan 8.270 nan 0.000 0.451 39 L N -1.456 119.747 121.223 -0.034 0.000 2.421 39 L HA 0.447 4.787 4.340 -0.000 0.000 0.267 39 L C 0.508 177.363 176.870 -0.025 0.000 1.036 39 L CA -0.456 54.364 54.840 -0.033 0.000 0.829 39 L CB 1.319 43.353 42.059 -0.042 0.000 1.437 39 L HN -0.120 nan 8.230 nan 0.000 0.488 40 K N 1.315 121.702 120.400 -0.022 0.000 3.109 40 K HA 0.573 4.893 4.320 -0.000 0.000 0.214 40 K C -0.562 176.029 176.600 -0.015 0.000 1.196 40 K CA -0.008 56.270 56.287 -0.016 0.000 1.115 40 K CB -0.555 nan 32.500 nan 0.000 1.103 40 K HN 0.448 nan 8.250 nan 0.000 0.467 41 I N 1.093 121.651 120.570 -0.020 0.000 2.509 41 I HA 0.283 4.453 4.170 -0.000 0.000 0.293 41 I C -0.554 175.553 176.117 -0.017 0.000 1.020 41 I CA -1.421 59.868 61.300 -0.018 0.000 1.088 41 I CB 2.009 39.995 38.000 -0.024 0.000 1.267 41 I HN 0.238 nan 8.210 nan 0.000 0.430 42 N N 4.888 123.582 118.700 -0.011 0.000 2.353 42 N HA -0.066 4.673 4.740 -0.000 0.000 0.248 42 N C 0.867 176.371 175.510 -0.010 0.000 1.240 42 N CA 0.273 53.319 53.050 -0.007 0.000 0.862 42 N CB 0.992 39.478 38.487 -0.002 0.000 1.086 42 N HN 0.627 nan 8.380 nan 0.000 0.453 43 K N 2.615 123.012 120.400 -0.005 0.000 2.063 43 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 43 K C 1.733 178.334 176.600 0.002 0.000 1.048 43 K CA 1.481 57.766 56.287 -0.004 0.000 0.928 43 K CB 0.051 32.557 32.500 0.011 0.000 0.713 43 K HN 0.479 nan 8.250 nan 0.000 0.442 44 K N 0.996 121.402 120.400 0.010 0.000 2.032 44 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 44 K C 1.775 178.383 176.600 0.013 0.000 1.048 44 K CA 1.886 58.184 56.287 0.018 0.000 0.927 44 K CB 0.023 32.532 32.500 0.014 0.000 0.712 44 K HN 0.066 nan 8.250 nan 0.000 0.441 45 K N 0.203 120.604 120.400 0.003 0.000 2.147 45 K HA -0.097 4.222 4.320 -0.000 0.000 0.205 45 K C 2.051 178.640 176.600 -0.017 0.000 1.049 45 K CA 1.045 57.333 56.287 0.001 0.000 0.936 45 K CB -0.044 32.456 32.500 -0.001 0.000 0.722 45 K HN 0.182 nan 8.250 nan 0.000 0.446 46 I N 1.883 122.427 120.570 -0.043 0.000 2.163 46 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 46 I C 1.846 177.880 176.117 -0.138 0.000 1.081 46 I CA 1.358 62.597 61.300 -0.102 0.000 1.353 46 I CB -1.159 36.771 38.000 -0.117 0.000 1.054 46 I HN 0.198 nan 8.210 nan 0.000 0.407 47 N N 0.902 119.560 118.700 -0.071 0.000 2.166 47 N HA -0.200 4.540 4.740 -0.000 0.000 0.186 47 N C 1.847 177.425 175.510 0.113 0.000 1.019 47 N CA 1.064 54.118 53.050 0.007 0.000 0.856 47 N CB -0.234 38.357 38.487 0.173 0.000 0.993 47 N HN 0.482 nan 8.380 nan 0.000 0.426 48 Q N 0.129 119.975 119.800 0.076 0.000 2.135 48 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 48 Q C 1.735 177.801 176.000 0.110 0.000 0.981 48 Q CA 1.159 57.021 55.803 0.098 0.000 0.856 48 Q CB 0.057 28.831 28.738 0.060 0.000 0.902 48 Q HN 0.372 nan 8.270 nan 0.000 0.425 49 Q N -0.198 119.629 119.800 0.045 0.000 2.096 49 Q HA -0.070 4.270 4.340 -0.000 0.000 0.197 49 Q C 2.125 178.082 176.000 -0.072 0.000 0.964 49 Q CA 0.679 56.521 55.803 0.065 0.000 0.838 49 Q CB -0.293 28.429 28.738 -0.026 0.000 0.906 49 Q HN 0.263 nan 8.270 nan 0.000 0.444 50 L N -0.068 120.970 121.223 -0.308 0.000 2.012 50 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 50 L C 2.219 178.840 176.870 -0.415 0.000 1.073 50 L CA 1.784 56.206 54.840 -0.698 0.000 0.748 50 L CB -1.455 39.626 42.059 -1.630 0.000 0.891 50 L HN 0.231 nan 8.230 nan 0.000 0.431 51 Y N -0.207 120.055 120.300 -0.064 0.000 2.352 51 Y HA -0.198 4.352 4.550 0.000 0.000 0.292 51 Y C 2.473 178.463 175.900 0.150 0.000 1.136 51 Y CA 1.167 59.371 58.100 0.173 0.000 1.227 51 Y CB -0.250 38.312 38.460 0.169 0.000 0.991 51 Y HN 0.194 nan 8.280 nan 0.000 0.545 52 K N -0.780 119.768 120.400 0.247 0.000 2.103 52 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 52 K C 1.763 178.522 176.600 0.266 0.000 1.052 52 K CA 0.693 57.127 56.287 0.246 0.000 0.945 52 K CB -0.245 32.416 32.500 0.270 0.000 0.722 52 K HN 0.142 nan 8.250 nan 0.000 0.443 53 L N 1.815 123.168 121.223 0.218 0.000 2.131 53 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 53 L C 2.428 179.378 176.870 0.134 0.000 1.092 53 L CA 1.660 56.578 54.840 0.130 0.000 0.759 53 L CB -0.864 41.143 42.059 -0.088 0.000 0.903 53 L HN 0.274 nan 8.230 nan 0.000 0.435 54 Q N -0.568 119.331 119.800 0.165 0.000 2.123 54 Q HA -0.189 4.151 4.340 -0.000 0.000 0.199 54 Q C 2.054 178.141 176.000 0.146 0.000 0.966 54 Q CA 1.262 57.173 55.803 0.179 0.000 0.845 54 Q CB 0.132 29.014 28.738 0.241 0.000 0.907 54 Q HN 0.396 nan 8.270 nan 0.000 0.439 55 K N 0.272 120.768 120.400 0.160 0.000 2.209 55 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 55 K C 1.296 177.960 176.600 0.107 0.000 1.048 55 K CA 1.334 57.697 56.287 0.128 0.000 0.940 55 K CB 0.106 32.683 32.500 0.128 0.000 0.729 55 K HN 0.337 nan 8.250 nan 0.000 0.451 56 E N 0.678 120.953 120.200 0.126 0.000 2.465 56 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 56 E C -0.677 175.980 176.600 0.096 0.000 1.053 56 E CA -0.066 56.403 56.400 0.115 0.000 0.869 56 E CB 0.256 30.053 29.700 0.163 0.000 0.977 56 E HN 0.168 nan 8.360 nan 0.000 0.483 57 D N -0.053 120.400 120.400 0.088 0.000 2.870 57 D HA -0.154 4.486 4.640 -0.000 0.000 0.228 57 D C 0.493 176.833 176.300 0.066 0.000 1.147 57 D CA 1.233 55.275 54.000 0.070 0.000 0.757 57 D CB -1.612 39.224 40.800 0.060 0.000 1.091 57 D HN 0.218 nan 8.370 nan 0.000 0.429 58 T N -1.622 112.974 114.554 0.071 0.000 3.039 58 T HA 0.185 4.535 4.350 -0.000 0.000 0.250 58 T C 1.131 175.859 174.700 0.047 0.000 1.052 58 T CA 0.954 63.083 62.100 0.050 0.000 1.125 58 T CB 0.756 69.641 68.868 0.029 0.000 0.908 58 T HN 0.324 nan 8.240 nan 0.000 0.473 59 V N -0.636 119.324 119.914 0.077 0.000 3.102 59 V HA 0.939 5.059 4.120 -0.000 0.000 0.312 59 V C -1.410 174.759 176.094 0.125 0.000 1.135 59 V CA -1.386 60.989 62.300 0.125 0.000 1.022 59 V CB 2.386 34.332 31.823 0.204 0.000 1.056 59 V HN -0.045 nan 8.190 nan 0.000 0.436 60 K N 2.541 123.010 120.400 0.115 0.000 2.482 60 K HA 0.683 5.002 4.320 -0.000 0.000 0.251 60 K C -1.092 175.464 176.600 -0.073 0.000 0.936 60 K CA -0.642 55.646 56.287 0.002 0.000 0.791 60 K CB 1.987 34.436 32.500 -0.085 0.000 1.213 60 K HN 0.987 nan 8.250 nan 0.000 0.428 61 M N 5.274 124.677 119.600 -0.327 0.000 2.336 61 M HA 0.450 4.930 4.480 -0.000 0.000 0.342 61 M C -1.423 174.635 176.300 -0.404 0.000 1.128 61 M CA -0.870 53.996 55.300 -0.722 0.000 1.016 61 M CB 1.569 33.335 32.600 -1.390 0.000 1.665 61 M HN 0.441 nan 8.290 nan 0.000 0.445 62 V N 8.016 127.726 119.914 -0.340 0.000 2.378 62 V HA 0.423 4.543 4.120 -0.000 0.000 0.288 62 V C -2.041 173.913 176.094 -0.233 0.000 1.016 62 V CA -1.412 60.767 62.300 -0.201 0.000 0.840 62 V CB 1.573 33.358 31.823 -0.063 0.000 0.994 62 V HN 0.720 nan 8.190 nan 0.000 0.431 63 P HA 0.212 nan 4.420 nan 0.000 0.266 63 P C -0.314 176.918 177.300 -0.114 0.000 1.195 63 P CA 0.504 63.523 63.100 -0.135 0.000 0.768 63 P CB 1.070 32.720 31.700 -0.083 0.000 0.838 64 S N 1.167 116.811 115.700 -0.094 0.000 2.701 64 S HA 0.250 4.720 4.470 -0.000 0.000 0.267 64 S C -1.437 173.136 174.600 -0.046 0.000 1.034 64 S CA -1.100 57.054 58.200 -0.076 0.000 0.867 64 S CB 0.277 63.409 63.200 -0.114 0.000 1.123 64 S HN 0.438 nan 8.310 nan 0.000 0.470 65 N N 2.713 121.397 118.700 -0.027 0.000 2.564 65 N HA 0.514 5.254 4.740 -0.000 0.000 0.248 65 N C -2.472 173.042 175.510 0.008 0.000 0.986 65 N CA -0.681 52.369 53.050 0.001 0.000 0.921 65 N CB 1.188 39.679 38.487 0.007 0.000 1.136 65 N HN 0.689 nan 8.380 nan 0.000 0.509 66 P HA 0.483 nan 4.420 nan 0.000 0.278 66 P C -2.897 174.404 177.300 0.002 0.000 1.258 66 P CA -1.403 61.723 63.100 0.043 0.000 0.811 66 P CB 0.335 32.084 31.700 0.082 0.000 1.063 67 P HA 0.106 nan 4.420 nan 0.000 0.266 67 P C -0.356 176.813 177.300 -0.218 0.000 1.195 67 P CA 0.452 63.472 63.100 -0.134 0.000 0.768 67 P CB 0.320 31.962 31.700 -0.097 0.000 0.838 68 K N 2.485 122.630 120.400 -0.424 0.000 2.156 68 K HA 0.350 4.670 4.320 -0.000 0.000 0.271 68 K C -0.971 175.290 176.600 -0.564 0.000 0.995 68 K CA -0.267 55.718 56.287 -0.504 0.000 0.890 68 K CB 0.959 32.947 32.500 -0.854 0.000 1.073 68 K HN 0.445 nan 8.250 nan 0.000 0.454 69 W N 3.283 124.437 121.300 -0.243 0.000 2.411 69 W HA 0.355 5.015 4.660 -0.000 0.000 0.317 69 W C -0.825 175.565 176.519 -0.215 0.000 1.030 69 W CA -0.476 56.781 57.345 -0.147 0.000 1.239 69 W CB 0.606 29.988 29.460 -0.129 0.000 1.304 69 W HN 0.375 nan 8.180 nan 0.000 0.437 70 F N 1.850 121.858 119.950 0.096 0.000 2.483 70 F HA 0.443 4.970 4.527 -0.000 0.000 0.329 70 F C 0.719 176.517 175.800 -0.003 0.000 1.064 70 F CA -1.595 56.428 58.000 0.038 0.000 0.986 70 F CB 1.171 40.129 39.000 -0.071 0.000 1.218 70 F HN 0.068 nan 8.300 nan 0.000 0.484 71 K N 1.855 122.356 120.400 0.169 0.000 2.350 71 K HA 0.036 4.356 4.320 -0.000 0.000 0.279 71 K C 0.110 176.708 176.600 -0.003 0.000 1.027 71 K CA -0.471 55.861 56.287 0.075 0.000 0.969 71 K CB 0.394 32.933 32.500 0.066 0.000 0.954 71 K HN 0.645 nan 8.250 nan 0.000 0.474 72 N N 3.505 122.204 118.700 -0.002 0.000 2.492 72 N HA -0.083 4.657 4.740 -0.000 0.000 0.262 72 N C 0.502 176.016 175.510 0.006 0.000 1.202 72 N CA 0.614 53.635 53.050 -0.048 0.000 0.926 72 N CB 0.334 38.830 38.487 0.015 0.000 1.078 72 N HN 0.635 nan 8.380 nan 0.000 0.454 73 Y N 2.066 122.386 120.300 0.034 0.000 2.365 73 Y HA -0.252 4.298 4.550 -0.000 0.000 0.287 73 Y C 2.001 177.914 175.900 0.023 0.000 1.162 73 Y CA 0.540 58.653 58.100 0.022 0.000 1.260 73 Y CB 0.087 38.549 38.460 0.003 0.000 0.976 73 Y HN 0.598 nan 8.280 nan 0.000 0.548 74 N N -0.131 118.670 118.700 0.168 0.000 2.104 74 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 74 N C 0.913 176.477 175.510 0.091 0.000 1.024 74 N CA 0.976 54.091 53.050 0.107 0.000 0.853 74 N CB -0.555 37.979 38.487 0.078 0.000 1.008 74 N HN 0.185 nan 8.380 nan 0.000 0.424 75 C N 0.000 119.353 119.300 0.089 0.000 2.653 75 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 75 C CA 0.000 59.061 59.018 0.071 0.000 1.963 75 C CB 0.000 27.774 27.740 0.057 0.000 2.134 75 C HN 0.000 nan 8.230 nan 0.000 0.568