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 3lrq_1_B DATA FIRST_RESID 0 DATA SEQUENCE HXDEQSVESI AEVFRCFICX EKLRDARLCP HCSKLCCFSC IRRWLTEQRA DATA SEQUENCE QCPHCRAPLQ LRELVNCRWA EEVTQQLDTL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.330 175.328 0.003 0.000 0.993 0 H CA 0.000 56.049 56.048 0.002 0.000 1.023 0 H CB 0.000 29.763 29.762 0.002 0.000 1.292 3 E N 1.363 121.516 120.200 -0.079 0.000 2.058 3 E HA -0.124 4.225 4.350 -0.002 0.000 0.194 3 E C 2.203 178.781 176.600 -0.037 0.000 0.997 3 E CA 2.107 58.480 56.400 -0.044 0.000 0.801 3 E CB -0.296 29.384 29.700 -0.033 0.000 0.746 3 E HN 0.477 nan 8.360 nan 0.000 0.450 4 Q N -0.724 119.047 119.800 -0.048 0.000 2.443 4 Q HA -0.081 4.257 4.340 -0.002 0.000 0.213 4 Q C 1.941 177.929 176.000 -0.020 0.000 0.982 4 Q CA 1.206 56.992 55.803 -0.028 0.000 0.894 4 Q CB -0.016 28.706 28.738 -0.026 0.000 0.947 4 Q HN 0.062 nan 8.270 nan 0.000 0.480 5 S N -0.928 114.750 115.700 -0.035 0.000 2.475 5 S HA 0.023 4.492 4.470 -0.002 0.000 0.224 5 S C 1.826 176.427 174.600 0.003 0.000 1.042 5 S CA -0.040 58.151 58.200 -0.014 0.000 0.935 5 S CB 0.307 63.491 63.200 -0.027 0.000 0.801 5 S HN 0.135 nan 8.310 nan 0.000 0.509 6 V N 1.860 121.770 119.914 -0.005 0.000 2.295 6 V HA -0.134 3.985 4.120 -0.002 0.000 0.246 6 V C 2.485 178.595 176.094 0.028 0.000 1.049 6 V CA 2.137 64.443 62.300 0.011 0.000 1.024 6 V CB -0.465 31.357 31.823 -0.001 0.000 0.648 6 V HN 0.424 nan 8.190 nan 0.000 0.447 7 E N 0.301 120.511 120.200 0.017 0.000 2.072 7 E HA -0.161 4.188 4.350 -0.002 0.000 0.191 7 E C 2.306 178.926 176.600 0.033 0.000 0.985 7 E CA 1.668 58.082 56.400 0.024 0.000 0.801 7 E CB -0.378 29.329 29.700 0.012 0.000 0.750 7 E HN 0.519 nan 8.360 nan 0.000 0.452 8 S N -0.050 115.665 115.700 0.024 0.000 2.387 8 S HA -0.163 4.305 4.470 -0.002 0.000 0.230 8 S C 1.902 176.524 174.600 0.037 0.000 1.035 8 S CA 1.338 59.552 58.200 0.023 0.000 1.014 8 S CB -0.330 62.880 63.200 0.017 0.000 0.836 8 S HN 0.314 nan 8.310 nan 0.000 0.466 9 I N 1.347 121.958 120.570 0.067 0.000 2.286 9 I HA -0.132 4.036 4.170 -0.002 0.000 0.245 9 I C 2.660 178.900 176.117 0.205 0.000 1.104 9 I CA 0.893 62.271 61.300 0.130 0.000 1.397 9 I CB -0.500 37.596 38.000 0.160 0.000 1.072 9 I HN 0.256 nan 8.210 nan 0.000 0.417 10 A N 0.370 123.286 122.820 0.160 0.000 2.032 10 A HA -0.267 4.051 4.320 -0.002 0.000 0.221 10 A C 2.143 179.797 177.584 0.118 0.000 1.165 10 A CA 1.895 54.030 52.037 0.164 0.000 0.645 10 A CB -0.488 18.569 19.000 0.094 0.000 0.807 10 A HN 0.343 nan 8.150 nan 0.000 0.453 11 E N -0.343 119.891 120.200 0.058 0.000 2.106 11 E HA -0.088 4.261 4.350 -0.002 0.000 0.192 11 E C 1.931 178.512 176.600 -0.032 0.000 0.984 11 E CA 1.156 57.563 56.400 0.011 0.000 0.806 11 E CB -0.354 29.343 29.700 -0.005 0.000 0.750 11 E HN 0.302 nan 8.360 nan 0.000 0.458 12 V N -0.079 119.783 119.914 -0.088 0.000 2.343 12 V HA -0.204 3.914 4.120 -0.002 0.000 0.247 12 V C 1.063 176.942 176.094 -0.358 0.000 1.051 12 V CA 1.426 63.551 62.300 -0.291 0.000 1.036 12 V CB -0.444 31.073 31.823 -0.510 0.000 0.654 12 V HN 0.209 nan 8.190 nan 0.000 0.451 13 F N 0.714 120.691 119.950 0.045 0.000 2.974 13 F HA 0.380 4.906 4.527 -0.002 0.000 0.292 13 F C 0.966 176.783 175.800 0.029 0.000 1.209 13 F CA -0.211 57.819 58.000 0.051 0.000 1.366 13 F CB -0.350 38.697 39.000 0.078 0.000 1.033 13 F HN -0.033 nan 8.300 nan 0.000 0.516 14 R N -0.597 119.965 120.500 0.104 0.000 2.664 14 R HA 0.405 4.744 4.340 -0.002 0.000 0.286 14 R C -0.697 175.630 176.300 0.044 0.000 0.967 14 R CA -0.881 55.259 56.100 0.066 0.000 0.933 14 R CB 1.770 32.085 30.300 0.025 0.000 1.146 14 R HN 0.224 nan 8.270 nan 0.000 0.468 15 C N 3.748 123.071 119.300 0.038 0.000 2.633 15 C HA 0.021 4.480 4.460 -0.002 0.000 0.415 15 C C 1.867 176.871 174.990 0.023 0.000 1.393 15 C CA -0.263 58.777 59.018 0.037 0.000 1.700 15 C CB -1.110 26.646 27.740 0.028 0.000 2.541 15 C HN 0.928 nan 8.230 nan 0.000 0.603 16 F N 4.318 124.204 119.950 -0.107 0.000 2.216 16 F HA -0.032 4.493 4.527 -0.003 0.000 0.300 16 F C 1.648 177.365 175.800 -0.139 0.000 1.085 16 F CA 1.871 59.786 58.000 -0.141 0.000 1.326 16 F CB -0.044 38.842 39.000 -0.192 0.000 1.027 16 F HN 0.683 nan 8.300 nan 0.000 0.497 17 I N -0.348 120.212 120.570 -0.017 0.000 2.296 17 I HA -0.150 4.019 4.170 -0.002 0.000 0.242 17 I C 1.516 177.590 176.117 -0.070 0.000 1.087 17 I CA 0.641 61.896 61.300 -0.075 0.000 1.393 17 I CB -0.461 37.529 38.000 -0.018 0.000 1.093 17 I HN 0.273 nan 8.210 nan 0.000 0.421 21 K N 1.431 121.853 120.400 0.035 0.000 2.451 21 K HA 0.207 4.525 4.320 -0.002 0.000 0.280 21 K C 0.066 176.696 176.600 0.051 0.000 1.020 21 K CA -0.209 56.109 56.287 0.051 0.000 1.008 21 K CB 0.169 32.694 32.500 0.041 0.000 0.917 21 K HN 0.371 nan 8.250 nan 0.000 0.478 22 L N 3.212 124.477 121.223 0.070 0.000 2.578 22 L HA -0.026 4.313 4.340 -0.002 0.000 0.279 22 L C 0.698 177.593 176.870 0.042 0.000 1.227 22 L CA 0.336 55.214 54.840 0.062 0.000 0.900 22 L CB 0.073 42.183 42.059 0.084 0.000 1.144 22 L HN 0.734 nan 8.230 nan 0.000 0.496 23 R N 3.765 124.291 120.500 0.044 0.000 2.409 23 R HA 0.239 4.578 4.340 -0.002 0.000 0.313 23 R C -1.072 175.261 176.300 0.056 0.000 0.953 23 R CA -0.490 55.634 56.100 0.040 0.000 0.849 23 R CB 0.856 31.183 30.300 0.044 0.000 1.171 23 R HN 0.640 nan 8.270 nan 0.000 0.458 24 D N 2.463 122.880 120.400 0.028 0.000 2.760 24 D HA -0.165 4.474 4.640 -0.002 0.000 0.244 24 D C -0.584 175.743 176.300 0.044 0.000 1.123 24 D CA 1.312 55.327 54.000 0.025 0.000 0.719 24 D CB -1.110 39.724 40.800 0.057 0.000 1.045 24 D HN 0.795 nan 8.370 nan 0.000 0.426 25 A N 1.088 123.904 122.820 -0.007 0.000 2.531 25 A HA 0.336 4.654 4.320 -0.002 0.000 0.236 25 A C 0.764 178.334 177.584 -0.022 0.000 1.062 25 A CA 0.470 52.498 52.037 -0.015 0.000 0.760 25 A CB 0.622 19.587 19.000 -0.059 0.000 0.995 25 A HN 0.221 nan 8.150 nan 0.000 0.501 26 R N 0.909 121.410 120.500 0.002 0.000 2.686 26 R HA 0.548 4.886 4.340 -0.002 0.000 0.283 26 R C -1.402 174.875 176.300 -0.039 0.000 0.978 26 R CA -0.650 55.447 56.100 -0.005 0.000 0.897 26 R CB 1.619 31.953 30.300 0.057 0.000 1.192 26 R HN 0.743 nan 8.270 nan 0.000 0.457 27 L N 1.683 122.872 121.223 -0.057 0.000 2.341 27 L HA 0.431 4.770 4.340 -0.002 0.000 0.278 27 L C -0.283 176.541 176.870 -0.078 0.000 1.005 27 L CA -0.705 54.094 54.840 -0.067 0.000 0.818 27 L CB 1.644 43.664 42.059 -0.065 0.000 1.259 27 L HN 0.767 nan 8.230 nan 0.000 0.418 28 C N 7.714 126.959 119.300 -0.092 0.000 2.651 28 C HA 0.267 4.726 4.460 -0.002 0.000 0.410 28 C C -0.818 174.085 174.990 -0.145 0.000 1.372 28 C CA -1.162 57.791 59.018 -0.109 0.000 1.707 28 C CB 0.171 27.859 27.740 -0.087 0.000 2.501 28 C HN 0.781 nan 8.230 nan 0.000 0.598 29 P HA -0.098 nan 4.420 nan 0.000 0.226 29 P C 0.900 178.025 177.300 -0.292 0.000 1.153 29 P CA 1.590 64.516 63.100 -0.291 0.000 0.777 29 P CB -0.105 31.367 31.700 -0.380 0.000 0.794 30 H N -0.348 118.715 119.070 -0.013 0.000 2.370 30 H HA 0.058 4.614 4.556 -0.001 0.000 0.304 30 H C 2.120 177.441 175.328 -0.011 0.000 1.055 30 H CA 1.673 57.714 56.048 -0.013 0.000 1.373 30 H CB -0.726 29.024 29.762 -0.019 0.000 1.423 30 H HN 0.334 nan 8.280 nan 0.000 0.533 31 C N 0.553 119.906 119.300 0.088 0.000 3.230 31 C HA 0.357 4.816 4.460 -0.002 0.000 0.300 31 C C 1.761 176.755 174.990 0.008 0.000 1.292 31 C CA 0.360 59.417 59.018 0.066 0.000 1.707 31 C CB 0.090 27.907 27.740 0.128 0.000 2.181 31 C HN 0.641 nan 8.230 nan 0.000 0.655 32 S N -0.477 115.207 115.700 -0.026 0.000 3.127 32 S HA -0.214 4.254 4.470 -0.002 0.000 0.281 32 S C -0.145 174.402 174.600 -0.088 0.000 1.293 32 S CA 1.097 59.270 58.200 -0.046 0.000 1.156 32 S CB -2.420 60.770 63.200 -0.017 0.000 1.389 32 S HN 0.806 nan 8.310 nan 0.000 0.672 33 K N 1.283 121.596 120.400 -0.145 0.000 2.485 33 K HA 0.355 4.673 4.320 -0.002 0.000 0.277 33 K C 0.534 177.048 176.600 -0.143 0.000 0.990 33 K CA 0.121 56.276 56.287 -0.220 0.000 0.994 33 K CB 0.264 32.501 32.500 -0.439 0.000 0.906 33 K HN 0.543 nan 8.250 nan 0.000 0.488 34 L N 2.176 123.341 121.223 -0.097 0.000 2.343 34 L HA 0.372 4.710 4.340 -0.002 0.000 0.275 34 L C -0.202 176.664 176.870 -0.007 0.000 1.056 34 L CA -0.649 54.167 54.840 -0.041 0.000 0.804 34 L CB 1.332 43.389 42.059 -0.003 0.000 1.203 34 L HN 0.579 nan 8.230 nan 0.000 0.440 35 C N 0.243 119.541 119.300 -0.003 0.000 3.086 35 C HA 0.383 4.842 4.460 -0.002 0.000 0.311 35 C C -0.113 174.894 174.990 0.028 0.000 1.260 35 C CA -1.345 57.680 59.018 0.012 0.000 1.426 35 C CB 1.485 29.213 27.740 -0.020 0.000 1.826 35 C HN 0.861 nan 8.230 nan 0.000 0.474 36 C N 1.617 120.941 119.300 0.039 0.000 2.634 36 C HA 0.075 4.534 4.460 -0.002 0.000 0.417 36 C C 1.883 176.924 174.990 0.085 0.000 1.334 36 C CA 0.024 59.082 59.018 0.067 0.000 1.829 36 C CB -1.118 26.660 27.740 0.062 0.000 2.665 36 C HN 0.967 nan 8.230 nan 0.000 0.614 37 F N 2.687 122.636 119.950 -0.002 0.000 2.063 37 F HA -0.259 4.267 4.527 -0.002 0.000 0.298 37 F C 2.400 178.213 175.800 0.023 0.000 1.109 37 F CA 2.546 60.548 58.000 0.004 0.000 1.212 37 F CB -0.509 38.489 39.000 -0.004 0.000 0.973 37 F HN 0.640 nan 8.300 nan 0.000 0.480 38 S N -0.458 115.255 115.700 0.023 0.000 2.383 38 S HA -0.232 4.237 4.470 -0.002 0.000 0.229 38 S C 2.193 176.724 174.600 -0.115 0.000 1.030 38 S CA 1.344 59.493 58.200 -0.085 0.000 1.002 38 S CB -1.018 62.230 63.200 0.079 0.000 0.829 38 S HN 0.594 nan 8.310 nan 0.000 0.467 39 C N 0.674 119.948 119.300 -0.043 0.000 2.476 39 C HA 0.096 4.555 4.460 -0.002 0.000 0.278 39 C C 2.445 177.442 174.990 0.013 0.000 1.274 39 C CA 0.055 59.078 59.018 0.008 0.000 1.713 39 C CB -1.151 26.606 27.740 0.028 0.000 2.039 39 C HN 0.565 nan 8.230 nan 0.000 0.484 40 I N 1.342 121.879 120.570 -0.055 0.000 2.394 40 I HA -0.110 4.059 4.170 -0.002 0.000 0.251 40 I C 2.644 178.724 176.117 -0.061 0.000 1.136 40 I CA 1.356 62.634 61.300 -0.036 0.000 1.425 40 I CB -0.732 37.227 38.000 -0.068 0.000 1.079 40 I HN 0.222 nan 8.210 nan 0.000 0.425 41 R N 0.356 120.691 120.500 -0.276 0.000 2.073 41 R HA -0.204 4.135 4.340 -0.002 0.000 0.234 41 R C 2.607 178.848 176.300 -0.100 0.000 1.134 41 R CA 1.699 57.622 56.100 -0.295 0.000 0.952 41 R CB -0.389 29.538 30.300 -0.622 0.000 0.850 41 R HN 0.334 nan 8.270 nan 0.000 0.433 42 R N -0.070 120.396 120.500 -0.057 0.000 2.081 42 R HA -0.190 4.149 4.340 -0.002 0.000 0.235 42 R C 2.205 178.544 176.300 0.064 0.000 1.131 42 R CA 1.679 57.781 56.100 0.005 0.000 0.960 42 R CB -0.622 29.691 30.300 0.022 0.000 0.856 42 R HN 0.475 nan 8.270 nan 0.000 0.436 43 W N 1.470 122.738 121.300 -0.052 0.000 2.317 43 W HA -0.241 4.417 4.660 -0.002 0.000 0.318 43 W C 1.465 177.969 176.519 -0.025 0.000 1.227 43 W CA 1.415 58.746 57.345 -0.023 0.000 1.269 43 W CB -0.458 29.001 29.460 -0.003 0.000 1.155 43 W HN 0.184 nan 8.180 nan 0.000 0.484 44 L N 0.255 121.602 121.223 0.207 0.000 2.362 44 L HA -0.176 4.163 4.340 -0.002 0.000 0.219 44 L C 2.240 179.104 176.870 -0.010 0.000 1.134 44 L CA 1.367 56.270 54.840 0.104 0.000 0.807 44 L CB -0.742 41.382 42.059 0.108 0.000 0.927 44 L HN -0.067 nan 8.230 nan 0.000 0.447 45 T N -1.543 112.990 114.554 -0.034 0.000 3.033 45 T HA 0.002 4.351 4.350 -0.002 0.000 0.248 45 T C 1.493 176.147 174.700 -0.078 0.000 1.040 45 T CA 0.663 62.736 62.100 -0.046 0.000 1.133 45 T CB 0.344 69.192 68.868 -0.034 0.000 0.895 45 T HN 0.328 nan 8.240 nan 0.000 0.465 46 E N -0.285 119.846 120.200 -0.115 0.000 2.485 46 E HA 0.171 4.520 4.350 -0.002 0.000 0.213 46 E C 1.741 178.203 176.600 -0.229 0.000 0.923 46 E CA 0.085 56.404 56.400 -0.134 0.000 1.054 46 E CB 0.504 30.146 29.700 -0.096 0.000 1.077 46 E HN 0.117 nan 8.360 nan 0.000 0.509 47 Q N 1.073 120.645 119.800 -0.380 0.000 2.377 47 Q HA 0.185 4.523 4.340 -0.002 0.000 0.193 47 Q C -0.267 175.460 176.000 -0.455 0.000 0.986 47 Q CA 0.779 56.221 55.803 -0.602 0.000 0.851 47 Q CB 0.691 28.613 28.738 -1.360 0.000 0.986 47 Q HN 0.039 nan 8.270 nan 0.000 0.559 48 R N -1.872 118.350 120.500 -0.462 0.000 2.664 48 R HA 0.677 5.016 4.340 -0.002 0.000 0.260 48 R C -1.385 174.888 176.300 -0.043 0.000 1.062 48 R CA -0.174 55.811 56.100 -0.193 0.000 0.902 48 R CB 0.586 30.808 30.300 -0.130 0.000 1.258 48 R HN 0.092 nan 8.270 nan 0.000 0.465 49 A N 2.314 125.139 122.820 0.009 0.000 2.958 49 A HA 0.166 4.485 4.320 -0.002 0.000 0.247 49 A C -0.463 177.186 177.584 0.109 0.000 1.679 49 A CA 0.107 52.182 52.037 0.063 0.000 1.345 49 A CB -0.423 18.599 19.000 0.035 0.000 1.013 49 A HN 0.629 nan 8.150 nan 0.000 0.641 50 Q N -0.918 119.000 119.800 0.197 0.000 2.416 50 Q HA 0.361 4.699 4.340 -0.002 0.000 0.281 50 Q C -0.771 175.387 176.000 0.264 0.000 1.067 50 Q CA -0.854 55.067 55.803 0.197 0.000 0.809 50 Q CB 1.819 30.654 28.738 0.161 0.000 1.418 50 Q HN 0.457 nan 8.270 nan 0.000 0.411 51 C N 3.101 122.471 119.300 0.117 0.000 2.634 51 C HA 0.125 4.583 4.460 -0.002 0.000 0.418 51 C C -0.853 174.075 174.990 -0.103 0.000 1.373 51 C CA -1.107 57.898 59.018 -0.022 0.000 1.756 51 C CB 0.061 27.776 27.740 -0.042 0.000 2.589 51 C HN 0.685 nan 8.230 nan 0.000 0.602 52 P HA -0.149 nan 4.420 nan 0.000 0.225 52 P C 1.013 178.151 177.300 -0.270 0.000 1.148 52 P CA 1.658 64.373 63.100 -0.641 0.000 0.779 52 P CB -0.201 30.729 31.700 -1.284 0.000 0.780 53 H N -0.275 118.432 119.070 -0.606 0.000 2.368 53 H HA 0.011 4.566 4.556 -0.001 0.000 0.311 53 H C 1.782 176.938 175.328 -0.286 0.000 1.042 53 H CA 1.463 57.087 56.048 -0.706 0.000 1.377 53 H CB -0.021 28.873 29.762 -1.445 0.000 1.473 53 H HN 0.133 nan 8.280 nan 0.000 0.593 54 C N 0.837 119.879 119.300 -0.429 0.000 2.563 54 C HA 0.425 4.883 4.460 -0.002 0.000 0.268 54 C C 1.542 176.425 174.990 -0.179 0.000 1.365 54 C CA 0.264 59.069 59.018 -0.355 0.000 1.754 54 C CB -0.560 27.093 27.740 -0.145 0.000 1.932 54 C HN 0.764 nan 8.230 nan 0.000 0.536 55 R N -0.660 119.778 120.500 -0.104 0.000 3.922 55 R HA -0.162 4.177 4.340 -0.002 0.000 0.447 55 R C 0.562 176.855 176.300 -0.012 0.000 1.035 55 R CA 0.594 56.682 56.100 -0.019 0.000 1.289 55 R CB -2.295 27.991 30.300 -0.023 0.000 1.906 55 R HN 0.778 nan 8.270 nan 0.000 0.540 56 A N 1.816 124.617 122.820 -0.031 0.000 2.483 56 A HA 0.361 4.680 4.320 -0.002 0.000 0.238 56 A C -2.005 175.588 177.584 0.015 0.000 1.070 56 A CA -0.662 51.336 52.037 -0.065 0.000 0.770 56 A CB -0.008 18.897 19.000 -0.158 0.000 1.008 56 A HN -0.094 nan 8.150 nan 0.000 0.497 57 P HA 0.311 nan 4.420 nan 0.000 0.271 57 P C -0.896 176.470 177.300 0.110 0.000 1.226 57 P CA 0.465 63.591 63.100 0.044 0.000 0.765 57 P CB 0.381 32.089 31.700 0.014 0.000 0.835 58 L N 3.431 124.723 121.223 0.115 0.000 2.381 58 L HA 0.403 4.742 4.340 -0.002 0.000 0.268 58 L C 0.340 177.260 176.870 0.084 0.000 0.997 58 L CA -0.728 54.182 54.840 0.116 0.000 0.818 58 L CB 2.203 44.323 42.059 0.102 0.000 1.310 58 L HN 0.281 nan 8.230 nan 0.000 0.416 59 Q N 1.095 120.936 119.800 0.068 0.000 2.248 59 Q HA 0.219 4.557 4.340 -0.002 0.000 0.263 59 Q C 0.488 176.517 176.000 0.048 0.000 1.007 59 Q CA -0.828 55.007 55.803 0.053 0.000 0.877 59 Q CB 2.465 31.230 28.738 0.045 0.000 1.315 59 Q HN 0.452 nan 8.270 nan 0.000 0.454 60 L N 1.775 123.026 121.223 0.046 0.000 2.079 60 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 60 L C 1.889 178.799 176.870 0.067 0.000 1.081 60 L CA 1.950 56.820 54.840 0.051 0.000 0.752 60 L CB -0.214 41.876 42.059 0.053 0.000 0.896 60 L HN 0.568 nan 8.230 nan 0.000 0.433 61 R N -0.640 119.895 120.500 0.058 0.000 2.189 61 R HA -0.105 4.234 4.340 -0.002 0.000 0.223 61 R C 1.773 178.091 176.300 0.029 0.000 1.092 61 R CA 1.160 57.290 56.100 0.050 0.000 0.989 61 R CB -0.237 30.087 30.300 0.040 0.000 0.876 61 R HN 0.488 nan 8.270 nan 0.000 0.457 62 E N 0.569 120.781 120.200 0.020 0.000 2.482 62 E HA -0.009 4.340 4.350 -0.002 0.000 0.196 62 E C -0.113 176.467 176.600 -0.033 0.000 1.047 62 E CA 0.110 56.506 56.400 -0.008 0.000 0.869 62 E CB 0.135 29.831 29.700 -0.007 0.000 0.836 62 E HN 0.199 nan 8.360 nan 0.000 0.520 63 L N 1.297 122.515 121.223 -0.008 0.000 2.426 63 L HA 0.061 4.400 4.340 -0.002 0.000 0.271 63 L C -0.088 176.771 176.870 -0.020 0.000 1.169 63 L CA -0.331 54.499 54.840 -0.018 0.000 0.836 63 L CB 0.818 42.887 42.059 0.017 0.000 1.112 63 L HN -0.122 nan 8.230 nan 0.000 0.465 64 V N 2.890 122.779 119.914 -0.042 0.000 2.465 64 V HA 0.118 4.237 4.120 -0.002 0.000 0.279 64 V C 0.339 176.399 176.094 -0.057 0.000 1.045 64 V CA -0.662 61.611 62.300 -0.046 0.000 0.938 64 V CB 1.438 33.230 31.823 -0.051 0.000 0.986 64 V HN 0.704 nan 8.190 nan 0.000 0.467 65 N N 3.635 122.297 118.700 -0.063 0.000 2.420 65 N HA 0.023 4.762 4.740 -0.002 0.000 0.262 65 N C -0.457 174.945 175.510 -0.179 0.000 1.144 65 N CA -0.122 52.871 53.050 -0.094 0.000 0.952 65 N CB 0.817 39.256 38.487 -0.081 0.000 1.081 65 N HN 0.738 nan 8.380 nan 0.000 0.480 66 C N 6.255 125.398 119.300 -0.262 0.000 2.252 66 C HA 0.350 4.809 4.460 -0.002 0.000 0.342 66 C C 1.643 176.254 174.990 -0.631 0.000 1.110 66 C CA -0.650 58.042 59.018 -0.543 0.000 1.581 66 C CB -1.332 26.049 27.740 -0.598 0.000 2.087 66 C HN 0.769 nan 8.230 nan 0.000 0.500 67 R N 3.441 123.597 120.500 -0.574 0.000 2.193 67 R HA 0.007 4.345 4.340 -0.002 0.000 0.213 67 R C 1.504 177.674 176.300 -0.216 0.000 1.055 67 R CA 1.299 57.220 56.100 -0.298 0.000 0.995 67 R CB 0.032 30.259 30.300 -0.122 0.000 0.893 67 R HN 0.945 nan 8.270 nan 0.000 0.459 68 W N -0.769 120.520 121.300 -0.018 0.000 3.278 68 W HA 0.431 5.089 4.660 -0.002 0.000 0.308 68 W C 1.180 177.645 176.519 -0.090 0.000 1.253 68 W CA 0.041 57.358 57.345 -0.047 0.000 1.759 68 W CB -0.145 29.289 29.460 -0.043 0.000 1.093 68 W HN -0.049 nan 8.180 nan 0.000 0.648 69 A N 2.121 124.779 122.820 -0.270 0.000 1.883 69 A HA -0.299 4.020 4.320 -0.002 0.000 0.217 69 A C 2.070 179.614 177.584 -0.068 0.000 1.186 69 A CA 2.208 54.148 52.037 -0.163 0.000 0.624 69 A CB -0.979 17.872 19.000 -0.248 0.000 0.822 69 A HN 0.411 nan 8.150 nan 0.000 0.444 70 E N -0.310 119.854 120.200 -0.059 0.000 2.110 70 E HA -0.283 4.066 4.350 -0.002 0.000 0.193 70 E C 1.953 178.544 176.600 -0.015 0.000 0.988 70 E CA 1.601 57.982 56.400 -0.032 0.000 0.804 70 E CB -0.125 29.556 29.700 -0.031 0.000 0.745 70 E HN 0.642 nan 8.360 nan 0.000 0.458 71 E N 0.454 120.664 120.200 0.016 0.000 2.015 71 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 71 E C 2.063 178.653 176.600 -0.016 0.000 0.991 71 E CA 1.781 58.192 56.400 0.019 0.000 0.802 71 E CB -0.593 29.143 29.700 0.060 0.000 0.759 71 E HN 0.154 nan 8.360 nan 0.000 0.447 72 V N 0.734 120.634 119.914 -0.023 0.000 2.380 72 V HA -0.307 3.812 4.120 -0.002 0.000 0.251 72 V C 2.400 178.395 176.094 -0.165 0.000 1.063 72 V CA 2.277 64.490 62.300 -0.146 0.000 1.055 72 V CB -0.884 30.742 31.823 -0.328 0.000 0.657 72 V HN 0.420 nan 8.190 nan 0.000 0.455 73 T N -1.193 113.282 114.554 -0.132 0.000 2.812 73 T HA -0.217 4.132 4.350 -0.002 0.000 0.264 73 T C 1.937 176.614 174.700 -0.038 0.000 1.042 73 T CA 1.489 63.543 62.100 -0.077 0.000 1.140 73 T CB -0.182 68.664 68.868 -0.038 0.000 0.870 73 T HN 0.479 nan 8.240 nan 0.000 0.445 74 Q N 0.488 120.269 119.800 -0.031 0.000 2.226 74 Q HA -0.044 4.294 4.340 -0.002 0.000 0.204 74 Q C 2.416 178.404 176.000 -0.020 0.000 0.975 74 Q CA 0.993 56.784 55.803 -0.019 0.000 0.866 74 Q CB 0.033 28.763 28.738 -0.014 0.000 0.915 74 Q HN 0.423 nan 8.270 nan 0.000 0.440 75 Q N -0.668 119.113 119.800 -0.031 0.000 2.435 75 Q HA -0.046 4.293 4.340 -0.002 0.000 0.207 75 Q C 1.415 177.399 176.000 -0.026 0.000 0.956 75 Q CA 0.555 56.341 55.803 -0.029 0.000 0.917 75 Q CB 0.289 29.004 28.738 -0.039 0.000 0.997 75 Q HN 0.294 nan 8.270 nan 0.000 0.497 76 L N 0.951 122.158 121.223 -0.027 0.000 2.202 76 L HA -0.034 4.305 4.340 -0.002 0.000 0.205 76 L C 1.595 178.465 176.870 0.001 0.000 1.083 76 L CA 1.396 56.231 54.840 -0.009 0.000 0.790 76 L CB -0.479 41.579 42.059 -0.001 0.000 0.942 76 L HN 0.014 nan 8.230 nan 0.000 0.452 77 D N -0.537 119.862 120.400 -0.002 0.000 2.133 77 D HA -0.148 4.490 4.640 -0.002 0.000 0.195 77 D C 0.834 177.133 176.300 -0.001 0.000 0.997 77 D CA 1.275 55.276 54.000 0.001 0.000 0.840 77 D CB -0.206 40.593 40.800 -0.001 0.000 0.947 77 D HN 0.215 nan 8.370 nan 0.000 0.452 78 T N 2.398 116.949 114.554 -0.005 0.000 4.729 78 T HA 0.114 4.462 4.350 -0.002 0.000 0.219 78 T C 0.756 175.453 174.700 -0.006 0.000 0.849 78 T CA -0.180 61.916 62.100 -0.006 0.000 0.968 78 T CB -0.747 68.116 68.868 -0.009 0.000 1.436 78 T HN -0.059 nan 8.240 nan 0.000 1.056 79 L N 0.000 121.221 121.223 -0.003 0.000 2.949 79 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 79 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 79 L CB 0.000 42.059 42.059 0.000 0.000 0.961 79 L HN 0.000 nan 8.230 nan 0.000 0.502