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 1bqt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPETLcGAEL VDALQFVcGD RGFYFNKPTG YGSSSRRAPQ TGIVDEccFR DATA SEQUENCE ScDLRRLEMY cAPLKPAKSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.947 3.960 -0.022 0.000 0.000 1 G C 0.000 174.887 174.900 -0.022 0.000 0.000 1 G CA 0.000 45.085 45.100 -0.025 0.000 0.000 2 P HA 0.365 nan 4.420 nan 0.000 0.276 2 P C -0.322 176.972 177.300 -0.010 0.000 1.244 2 P CA 0.465 63.554 63.100 -0.018 0.000 0.801 2 P CB 1.007 32.698 31.700 -0.015 0.000 1.006 3 E N -2.592 117.605 120.200 -0.005 0.000 2.971 3 E HA -0.195 4.142 4.350 -0.022 0.000 0.278 3 E C -0.057 176.546 176.600 0.005 0.000 1.009 3 E CA 1.174 57.578 56.400 0.005 0.000 0.862 3 E CB -1.619 28.084 29.700 0.006 0.000 1.436 3 E HN 0.734 nan 8.360 nan 0.000 0.434 4 T N -2.312 112.242 114.554 -0.000 0.000 2.830 4 T HA 0.468 4.805 4.350 -0.022 0.000 0.322 4 T C 0.249 174.947 174.700 -0.003 0.000 1.501 4 T CA -0.332 61.769 62.100 0.001 0.000 1.036 4 T CB 1.512 70.379 68.868 -0.002 0.000 1.379 4 T HN 0.043 nan 8.240 nan 0.000 0.493 5 L N 0.966 122.190 121.223 0.002 0.000 4.838 5 L HA -0.277 4.049 4.340 -0.022 0.000 0.053 5 L C 2.130 179.001 176.870 0.002 0.000 3.590 5 L CA 2.572 57.413 54.840 0.001 0.000 1.203 5 L CB -2.304 39.751 42.059 -0.006 0.000 3.194 5 L HN 1.763 nan 8.230 nan 0.000 0.976 6 c N -3.214 115.376 118.600 -0.016 0.000 6.134 6 c HA 0.212 4.769 4.570 -0.022 0.000 0.217 6 c C 1.047 175.099 174.090 -0.063 0.000 0.540 6 c CA 1.031 57.338 56.329 -0.037 0.000 2.358 6 c CB -1.021 41.486 42.510 -0.006 0.000 1.344 6 c HN 1.544 nan 8.230 nan 0.000 0.315 7 G N 0.645 109.426 108.800 -0.032 0.000 4.959 7 G HA2 0.673 4.620 3.960 -0.022 0.000 0.297 7 G HA3 0.673 4.620 3.960 -0.022 0.000 0.297 7 G C 0.627 175.517 174.900 -0.017 0.000 1.351 7 G CA 0.862 45.946 45.100 -0.026 0.000 1.016 7 G HN 1.270 nan 8.290 nan 0.000 0.592 8 A N 0.165 122.968 122.820 -0.028 0.000 1.993 8 A HA 0.358 4.665 4.320 -0.022 0.000 0.207 8 A C 1.431 178.998 177.584 -0.028 0.000 1.224 8 A CA 0.531 52.554 52.037 -0.024 0.000 0.749 8 A CB 0.289 19.275 19.000 -0.023 0.000 0.884 8 A HN 0.348 nan 8.150 nan 0.000 0.467 9 E N -0.302 119.877 120.200 -0.035 0.000 2.444 9 E HA 0.269 4.606 4.350 -0.022 0.000 0.191 9 E C 1.016 177.592 176.600 -0.040 0.000 1.041 9 E CA -0.079 56.304 56.400 -0.028 0.000 0.883 9 E CB 0.037 29.720 29.700 -0.028 0.000 1.024 9 E HN 0.639 nan 8.360 nan 0.000 0.470 10 L N -1.741 119.449 121.223 -0.054 0.000 2.541 10 L HA 0.117 4.444 4.340 -0.022 0.000 0.187 10 L C 2.019 178.832 176.870 -0.094 0.000 1.098 10 L CA 0.134 54.926 54.840 -0.079 0.000 0.846 10 L CB -0.467 41.542 42.059 -0.082 0.000 1.151 10 L HN -0.016 nan 8.230 nan 0.000 0.492 11 V N 0.223 120.097 119.914 -0.065 0.000 2.358 11 V HA -0.251 3.856 4.120 -0.022 0.000 0.246 11 V C 2.113 178.156 176.094 -0.086 0.000 1.047 11 V CA 2.054 64.307 62.300 -0.078 0.000 1.035 11 V CB -0.446 31.388 31.823 0.019 0.000 0.658 11 V HN 0.462 nan 8.190 nan 0.000 0.452 12 D N -0.254 120.121 120.400 -0.042 0.000 2.277 12 D HA -0.031 4.595 4.640 -0.022 0.000 0.208 12 D C 2.129 178.465 176.300 0.060 0.000 0.962 12 D CA 1.117 55.108 54.000 -0.014 0.000 0.865 12 D CB 0.372 41.163 40.800 -0.015 0.000 0.939 12 D HN 0.403 nan 8.370 nan 0.000 0.510 13 A N 0.988 123.826 122.820 0.031 0.000 1.858 13 A HA -0.136 4.171 4.320 -0.022 0.000 0.216 13 A C 2.406 180.010 177.584 0.033 0.000 1.190 13 A CA 0.965 53.040 52.037 0.064 0.000 0.617 13 A CB -0.766 18.223 19.000 -0.019 0.000 0.827 13 A HN 0.293 nan 8.150 nan 0.000 0.443 14 L N -1.565 119.634 121.223 -0.040 0.000 2.141 14 L HA -0.158 4.169 4.340 -0.022 0.000 0.209 14 L C 2.553 179.479 176.870 0.094 0.000 1.094 14 L CA 1.383 56.214 54.840 -0.016 0.000 0.763 14 L CB -0.792 41.198 42.059 -0.116 0.000 0.908 14 L HN 0.359 nan 8.230 nan 0.000 0.437 15 Q N -0.716 119.063 119.800 -0.035 0.000 2.488 15 Q HA -0.104 4.223 4.340 -0.022 0.000 0.211 15 Q C 1.258 177.407 176.000 0.248 0.000 0.967 15 Q CA 1.014 56.718 55.803 -0.166 0.000 0.926 15 Q CB 0.167 28.737 28.738 -0.279 0.000 0.992 15 Q HN 0.503 nan 8.270 nan 0.000 0.506 16 F N -2.498 117.504 119.950 0.087 0.000 2.856 16 F HA 0.263 4.780 4.527 -0.016 0.000 0.338 16 F C 0.420 176.259 175.800 0.065 0.000 1.100 16 F CA -0.125 57.925 58.000 0.083 0.000 1.150 16 F CB 0.663 39.675 39.000 0.020 0.000 1.101 16 F HN -0.203 nan 8.300 nan 0.000 0.548 17 V N -0.992 118.843 119.914 -0.131 0.000 3.523 17 V HA -0.008 4.099 4.120 -0.022 0.000 0.255 17 V C 1.982 177.993 176.094 -0.137 0.000 1.226 17 V CA 1.391 63.538 62.300 -0.256 0.000 1.092 17 V CB 0.370 32.096 31.823 -0.162 0.000 0.817 17 V HN 0.554 nan 8.190 nan 0.000 0.458 18 c N -0.355 118.237 118.600 -0.014 0.000 2.590 18 c HA 0.562 5.118 4.570 -0.022 0.000 0.272 18 c C 1.736 175.652 174.090 -0.289 0.000 1.338 18 c CA 0.838 57.078 56.329 -0.147 0.000 1.746 18 c CB -0.643 41.762 42.510 -0.175 0.000 2.020 18 c HN 0.743 nan 8.230 nan 0.000 0.531 19 G N -0.007 108.709 108.800 -0.140 0.000 2.145 19 G HA2 -0.095 3.851 3.960 -0.022 0.000 0.203 19 G HA3 -0.095 3.851 3.960 -0.022 0.000 0.203 19 G C -0.436 174.501 174.900 0.062 0.000 1.096 19 G CA 0.415 45.443 45.100 -0.121 0.000 1.282 19 G HN 0.262 nan 8.290 nan 0.000 0.474 20 D N 0.158 120.471 120.400 -0.145 0.000 2.783 20 D HA 0.428 5.055 4.640 -0.022 0.000 0.306 20 D C 0.091 176.403 176.300 0.020 0.000 1.633 20 D CA -0.179 53.930 54.000 0.181 0.000 0.796 20 D CB 0.474 41.360 40.800 0.142 0.000 1.230 20 D HN 0.393 nan 8.370 nan 0.000 0.441 21 R N -0.421 119.626 120.500 -0.755 0.000 2.261 21 R HA 0.331 4.658 4.340 -0.022 0.000 0.201 21 R C -0.137 175.758 176.300 -0.676 0.000 0.968 21 R CA 0.362 56.189 56.100 -0.455 0.000 0.747 21 R CB 0.153 30.383 30.300 -0.116 0.000 1.450 21 R HN 0.264 nan 8.270 nan 0.000 0.302 22 G N 1.027 109.161 108.800 -1.110 0.000 3.989 22 G HA2 -0.031 3.916 3.960 -0.022 0.000 0.183 22 G HA3 -0.031 3.916 3.960 -0.022 0.000 0.183 22 G C -0.313 173.819 174.900 -1.280 0.000 0.892 22 G CA -0.285 44.244 45.100 -0.952 0.000 0.914 22 G HN 0.192 nan 8.290 nan 0.000 0.347 23 F N 3.006 122.610 119.950 -0.576 0.000 2.224 23 F HA 0.229 4.745 4.527 -0.018 0.000 0.374 23 F C -0.257 175.339 175.800 -0.340 0.000 1.019 23 F CA -1.240 56.508 58.000 -0.421 0.000 0.917 23 F CB -1.612 37.279 39.000 -0.182 0.000 0.799 23 F HN 0.154 nan 8.300 nan 0.000 0.506 24 Y N 3.627 124.056 120.300 0.215 0.000 2.636 24 Y HA 0.256 4.794 4.550 -0.020 0.000 0.341 24 Y C 0.373 176.387 175.900 0.189 0.000 1.169 24 Y CA -1.615 56.592 58.100 0.177 0.000 1.498 24 Y CB -0.589 37.924 38.460 0.089 0.000 1.362 24 Y HN 0.447 nan 8.280 nan 0.000 0.494 25 F N 5.501 125.555 119.950 0.175 0.000 2.390 25 F HA -0.125 4.388 4.527 -0.023 0.000 0.339 25 F C 1.400 177.231 175.800 0.052 0.000 1.161 25 F CA 0.401 58.466 58.000 0.108 0.000 0.940 25 F CB -0.627 38.417 39.000 0.073 0.000 1.022 25 F HN 0.739 nan 8.300 nan 0.000 0.572 26 N N 2.838 121.678 118.700 0.233 0.000 2.666 26 N HA -0.331 4.396 4.740 -0.022 0.000 0.248 26 N C 1.469 177.026 175.510 0.078 0.000 1.118 26 N CA 1.115 54.201 53.050 0.059 0.000 0.722 26 N CB -0.443 38.129 38.487 0.141 0.000 1.050 26 N HN 0.743 nan 8.380 nan 0.000 0.550 27 K N 0.082 120.566 120.400 0.139 0.000 2.002 27 K HA -0.058 4.248 4.320 -0.022 0.000 0.209 27 K C -1.538 175.061 176.600 -0.002 0.000 1.048 27 K CA 1.372 57.715 56.287 0.094 0.000 0.930 27 K CB -0.468 32.140 32.500 0.180 0.000 0.714 27 K HN 0.389 nan 8.250 nan 0.000 0.438 28 P HA 0.021 nan 4.420 nan 0.000 0.268 28 P C -1.173 176.062 177.300 -0.109 0.000 1.541 28 P CA 0.436 63.481 63.100 -0.092 0.000 1.093 28 P CB -0.195 31.431 31.700 -0.123 0.000 1.551 29 T N 0.667 115.139 114.554 -0.136 0.000 0.543 29 T HA -0.049 4.288 4.350 -0.022 0.000 0.774 29 T C 0.225 174.718 174.700 -0.344 0.000 0.992 29 T CA 0.259 62.218 62.100 -0.234 0.000 4.076 29 T CB -1.510 67.219 68.868 -0.232 0.000 2.302 29 T HN 0.610 nan 8.240 nan 0.000 0.398 30 G N 1.884 110.422 108.800 -0.437 0.000 3.135 30 G HA2 0.714 4.660 3.960 -0.022 0.000 0.159 30 G HA3 0.714 4.660 3.960 -0.022 0.000 0.159 30 G C -1.086 173.276 174.900 -0.896 0.000 1.244 30 G CA -0.916 43.941 45.100 -0.404 0.000 0.965 30 G HN 1.133 nan 8.290 nan 0.000 0.599 31 Y N -0.943 119.361 120.300 0.005 0.000 2.555 31 Y HA 0.469 5.005 4.550 -0.023 0.000 0.307 31 Y C 0.656 176.567 175.900 0.019 0.000 1.138 31 Y CA -0.136 57.972 58.100 0.015 0.000 1.335 31 Y CB 1.276 39.751 38.460 0.026 0.000 1.115 31 Y HN 1.245 nan 8.280 nan 0.000 0.565 32 G N 0.368 109.222 108.800 0.090 0.000 2.154 32 G HA2 -0.154 3.792 3.960 -0.022 0.000 0.186 32 G HA3 -0.154 3.792 3.960 -0.022 0.000 0.186 32 G C 0.223 175.147 174.900 0.040 0.000 1.000 32 G CA -0.071 45.069 45.100 0.067 0.000 0.664 32 G HN 1.263 nan 8.290 nan 0.000 0.513 33 S N -1.419 114.294 115.700 0.021 0.000 3.608 33 S HA 0.127 4.583 4.470 -0.022 0.000 0.382 33 S C 0.973 175.579 174.600 0.010 0.000 0.945 33 S CA 1.540 59.740 58.200 0.001 0.000 1.256 33 S CB -2.142 61.050 63.200 -0.013 0.000 0.913 33 S HN 2.849 nan 8.310 nan 0.000 0.518 34 S N -0.699 115.025 115.700 0.039 0.000 3.278 34 S HA 0.202 4.659 4.470 -0.022 0.000 0.857 34 S C 0.302 174.929 174.600 0.045 0.000 1.108 34 S CA 1.106 59.331 58.200 0.042 0.000 1.109 34 S CB -1.672 61.517 63.200 -0.018 0.000 0.774 34 S HN 2.619 nan 8.310 nan 0.000 0.261 35 S N 2.507 118.245 115.700 0.064 0.000 3.646 35 S HA 0.063 4.520 4.470 -0.022 0.000 0.756 35 S C -0.186 174.452 174.600 0.063 0.000 1.075 35 S CA 0.105 58.339 58.200 0.057 0.000 1.133 35 S CB -0.708 62.513 63.200 0.036 0.000 0.627 35 S HN 2.090 nan 8.310 nan 0.000 0.435 36 R N 0.262 120.796 120.500 0.058 0.000 2.233 36 R HA -0.082 4.245 4.340 -0.022 0.000 0.355 36 R C 0.023 176.363 176.300 0.066 0.000 1.099 36 R CA 0.708 56.841 56.100 0.056 0.000 0.867 36 R CB -1.039 29.292 30.300 0.051 0.000 2.603 36 R HN 0.864 nan 8.270 nan 0.000 0.487 37 R N -0.179 120.359 120.500 0.064 0.000 3.618 37 R HA -0.160 4.167 4.340 -0.022 0.000 0.580 37 R C -0.541 175.804 176.300 0.075 0.000 0.243 37 R CA 1.317 57.456 56.100 0.065 0.000 1.793 37 R CB -0.560 29.771 30.300 0.051 0.000 0.969 37 R HN 1.149 nan 8.270 nan 0.000 0.583 38 A N 1.372 124.232 122.820 0.067 0.000 3.124 38 A HA 0.269 4.575 4.320 -0.022 0.000 0.204 38 A C -2.503 175.105 177.584 0.040 0.000 1.231 38 A CA -0.625 51.452 52.037 0.066 0.000 1.295 38 A CB 0.634 19.694 19.000 0.099 0.000 1.221 38 A HN 0.357 nan 8.150 nan 0.000 0.744 39 P HA 0.276 nan 4.420 nan 0.000 0.252 39 P C -0.816 176.457 177.300 -0.045 0.000 1.727 39 P CA 0.712 63.809 63.100 -0.005 0.000 1.134 39 P CB -0.540 31.156 31.700 -0.007 0.000 1.876 40 Q N 0.964 120.754 119.800 -0.017 0.000 3.256 40 Q HA 0.124 4.450 4.340 -0.022 0.000 0.182 40 Q C -0.666 175.359 176.000 0.041 0.000 0.867 40 Q CA -0.504 55.292 55.803 -0.012 0.000 1.337 40 Q CB -0.902 27.780 28.738 -0.093 0.000 1.538 40 Q HN 0.168 nan 8.270 nan 0.000 0.646 41 T N -0.387 114.138 114.554 -0.048 0.000 7.058 41 T HA -0.231 4.106 4.350 -0.022 0.000 0.289 41 T C 0.961 175.577 174.700 -0.139 0.000 2.142 41 T CA 1.833 63.819 62.100 -0.190 0.000 3.531 41 T CB -1.635 66.918 68.868 -0.524 0.000 1.423 41 T HN 2.030 nan 8.240 nan 0.000 1.040 42 G N 1.088 109.861 108.800 -0.045 0.000 2.450 42 G HA2 -0.343 3.604 3.960 -0.022 0.000 0.302 42 G HA3 -0.343 3.604 3.960 -0.022 0.000 0.302 42 G C 0.784 175.632 174.900 -0.087 0.000 0.957 42 G CA 0.646 45.722 45.100 -0.040 0.000 1.005 42 G HN 0.777 nan 8.290 nan 0.000 0.514 43 I N -0.924 119.618 120.570 -0.047 0.000 2.850 43 I HA -0.090 4.067 4.170 -0.022 0.000 0.266 43 I C 1.713 177.816 176.117 -0.024 0.000 1.257 43 I CA 1.542 62.810 61.300 -0.054 0.000 1.465 43 I CB 0.137 38.151 38.000 0.023 0.000 1.091 43 I HN 0.237 nan 8.210 nan 0.000 0.467 44 V N -0.894 119.018 119.914 -0.004 0.000 3.502 44 V HA 0.180 4.287 4.120 -0.022 0.000 0.288 44 V C 0.312 176.350 176.094 -0.093 0.000 1.461 44 V CA 0.167 62.466 62.300 -0.002 0.000 1.029 44 V CB 0.406 32.278 31.823 0.083 0.000 0.843 44 V HN 0.154 nan 8.190 nan 0.000 0.438 45 D N -0.197 120.103 120.400 -0.168 0.000 2.720 45 D HA 0.206 4.833 4.640 -0.022 0.000 0.285 45 D C 1.257 177.100 176.300 -0.762 0.000 1.359 45 D CA 0.073 53.838 54.000 -0.392 0.000 0.818 45 D CB 0.932 41.822 40.800 0.150 0.000 1.108 45 D HN 0.300 nan 8.370 nan 0.000 0.474 46 E N -0.237 119.637 120.200 -0.544 0.000 2.068 46 E HA 0.010 4.346 4.350 -0.022 0.000 0.201 46 E C 1.378 177.703 176.600 -0.457 0.000 0.947 46 E CA 0.144 56.307 56.400 -0.395 0.000 0.909 46 E CB -0.025 29.546 29.700 -0.215 0.000 1.015 46 E HN 0.099 nan 8.360 nan 0.000 0.484 47 c N 1.072 119.487 118.600 -0.309 0.000 2.500 47 c HA -0.001 4.555 4.570 -0.022 0.000 0.273 47 c C 2.860 176.801 174.090 -0.248 0.000 1.428 47 c CA -0.203 56.002 56.329 -0.206 0.000 1.766 47 c CB -1.321 41.119 42.510 -0.116 0.000 1.817 47 c HN 0.597 nan 8.230 nan 0.000 0.543 48 c N 0.829 119.162 118.600 -0.446 0.000 2.397 48 c HA -0.158 4.399 4.570 -0.022 0.000 0.282 48 c C 2.010 176.080 174.090 -0.034 0.000 1.252 48 c CA 1.648 57.779 56.329 -0.331 0.000 1.811 48 c CB -1.418 40.818 42.510 -0.457 0.000 2.027 48 c HN 0.677 nan 8.230 nan 0.000 0.503 49 F N -1.398 118.555 119.950 0.004 0.000 2.485 49 F HA 0.326 4.845 4.527 -0.013 0.000 0.274 49 F C 1.979 177.780 175.800 0.001 0.000 0.963 49 F CA 0.378 58.379 58.000 0.003 0.000 1.169 49 F CB -0.621 38.380 39.000 0.001 0.000 1.145 49 F HN -0.171 nan 8.300 nan 0.000 0.682 50 R N -0.673 119.921 120.500 0.158 0.000 2.512 50 R HA 0.149 4.475 4.340 -0.022 0.000 0.191 50 R C -1.074 175.250 176.300 0.041 0.000 0.622 50 R CA 0.159 56.305 56.100 0.076 0.000 0.844 50 R CB 0.153 30.506 30.300 0.088 0.000 1.228 50 R HN 0.127 nan 8.270 nan 0.000 0.587 51 S N 0.155 115.850 115.700 -0.007 0.000 2.539 51 S HA 0.165 4.622 4.470 -0.022 0.000 0.235 51 S C 0.253 174.811 174.600 -0.071 0.000 1.326 51 S CA -0.536 57.650 58.200 -0.023 0.000 1.183 51 S CB 1.085 64.286 63.200 0.002 0.000 1.073 51 S HN 0.254 nan 8.310 nan 0.000 0.480 52 c N 2.703 121.274 118.600 -0.049 0.000 2.559 52 c HA 0.103 4.660 4.570 -0.022 0.000 0.300 52 c C 1.290 175.354 174.090 -0.044 0.000 1.288 52 c CA -0.604 55.693 56.329 -0.054 0.000 1.699 52 c CB -2.301 40.188 42.510 -0.036 0.000 1.819 52 c HN 0.967 nan 8.230 nan 0.000 0.600 53 D N -0.130 120.243 120.400 -0.044 0.000 2.349 53 D HA 0.239 4.866 4.640 -0.022 0.000 0.239 53 D C 0.480 176.744 176.300 -0.061 0.000 1.315 53 D CA 0.146 54.122 54.000 -0.040 0.000 0.937 53 D CB 0.600 41.379 40.800 -0.034 0.000 1.133 53 D HN 0.078 nan 8.370 nan 0.000 0.489 54 L N -2.163 119.023 121.223 -0.062 0.000 3.140 54 L HA 0.379 4.705 4.340 -0.022 0.000 0.220 54 L C 0.666 177.481 176.870 -0.092 0.000 1.508 54 L CA -0.812 53.974 54.840 -0.089 0.000 2.372 54 L CB -0.739 41.274 42.059 -0.077 0.000 2.266 54 L HN 0.530 nan 8.230 nan 0.000 0.788 55 R N 0.748 121.200 120.500 -0.079 0.000 3.184 55 R HA -0.269 4.058 4.340 -0.022 0.000 0.242 55 R C 0.316 176.567 176.300 -0.082 0.000 0.907 55 R CA 1.001 57.061 56.100 -0.067 0.000 0.618 55 R CB -0.532 29.740 30.300 -0.046 0.000 1.016 55 R HN 0.614 nan 8.270 nan 0.000 0.469 56 R N -0.824 119.603 120.500 -0.121 0.000 1.775 56 R HA -0.046 4.280 4.340 -0.022 0.000 0.034 56 R C 1.227 177.355 176.300 -0.286 0.000 0.819 56 R CA 0.990 56.995 56.100 -0.158 0.000 3.377 56 R CB -0.923 29.277 30.300 -0.167 0.000 0.892 56 R HN 0.194 nan 8.270 nan 0.000 0.564 57 L N 0.004 121.021 121.223 -0.343 0.000 2.492 57 L HA 0.473 4.799 4.340 -0.022 0.000 0.223 57 L C 1.278 178.040 176.870 -0.181 0.000 1.132 57 L CA 1.310 55.865 54.840 -0.475 0.000 0.850 57 L CB -0.229 41.584 42.059 -0.411 0.000 0.966 57 L HN -0.022 nan 8.230 nan 0.000 0.454 58 E N 0.540 120.668 120.200 -0.120 0.000 2.511 58 E HA 0.050 4.386 4.350 -0.022 0.000 0.196 58 E C 1.447 178.051 176.600 0.005 0.000 1.066 58 E CA 0.591 56.954 56.400 -0.061 0.000 0.871 58 E CB 0.082 29.738 29.700 -0.073 0.000 0.863 58 E HN 0.637 nan 8.360 nan 0.000 0.520 59 M N -1.276 118.351 119.600 0.045 0.000 2.313 59 M HA 0.074 4.541 4.480 -0.022 0.000 0.273 59 M C 0.836 177.294 176.300 0.264 0.000 1.049 59 M CA -0.060 55.311 55.300 0.119 0.000 1.004 59 M CB 0.209 32.867 32.600 0.096 0.000 1.461 59 M HN -0.043 nan 8.290 nan 0.000 0.514 60 Y N 0.527 120.854 120.300 0.045 0.000 2.286 60 Y HA 0.015 4.552 4.550 -0.021 0.000 0.293 60 Y C 1.710 177.704 175.900 0.155 0.000 1.124 60 Y CA -0.228 57.921 58.100 0.082 0.000 1.178 60 Y CB 0.167 38.650 38.460 0.038 0.000 1.010 60 Y HN 0.354 nan 8.280 nan 0.000 0.536 61 c N -2.199 116.577 118.600 0.293 0.000 3.236 61 c HA 0.753 5.310 4.570 -0.022 0.000 0.376 61 c C -0.779 173.402 174.090 0.153 0.000 2.349 61 c CA -0.289 56.217 56.329 0.295 0.000 1.235 61 c CB 0.820 43.386 42.510 0.093 0.000 2.754 61 c HN 0.649 nan 8.230 nan 0.000 0.443 62 A N 1.253 124.101 122.820 0.046 0.000 2.439 62 A HA -0.020 4.287 4.320 -0.022 0.000 0.686 62 A C -1.983 175.645 177.584 0.074 0.000 0.142 62 A CA 0.500 52.531 52.037 -0.011 0.000 0.040 62 A CB -1.775 17.185 19.000 -0.066 0.000 3.973 62 A HN 0.843 nan 8.150 nan 0.000 0.548 63 P HA 0.352 nan 4.420 nan 0.000 0.227 63 P C 0.256 177.566 177.300 0.017 0.000 1.161 63 P CA 1.185 64.310 63.100 0.041 0.000 0.788 63 P CB 0.145 31.860 31.700 0.024 0.000 0.822 64 L N -2.576 118.645 121.223 -0.003 0.000 2.845 64 L HA 0.223 4.549 4.340 -0.022 0.000 0.256 64 L C 1.278 178.126 176.870 -0.036 0.000 0.968 64 L CA -0.674 54.158 54.840 -0.013 0.000 0.944 64 L CB 1.158 43.210 42.059 -0.011 0.000 1.494 64 L HN -0.410 nan 8.230 nan 0.000 0.419 65 K N 1.899 122.275 120.400 -0.040 0.000 1.988 65 K HA -0.001 4.306 4.320 -0.022 0.000 0.221 65 K C -1.541 175.018 176.600 -0.067 0.000 1.053 65 K CA 1.539 57.787 56.287 -0.064 0.000 0.959 65 K CB -0.905 31.561 32.500 -0.056 0.000 0.728 65 K HN 0.565 nan 8.250 nan 0.000 0.447 66 P HA 0.145 nan 4.420 nan 0.000 0.276 66 P C -0.960 176.318 177.300 -0.036 0.000 1.252 66 P CA -0.242 62.834 63.100 -0.039 0.000 0.802 66 P CB 0.986 32.671 31.700 -0.026 0.000 1.035 67 A N 1.065 123.867 122.820 -0.030 0.000 2.504 67 A HA 0.246 4.553 4.320 -0.022 0.000 0.242 67 A C 0.368 177.939 177.584 -0.021 0.000 1.100 67 A CA 0.636 52.657 52.037 -0.027 0.000 0.786 67 A CB -0.800 18.189 19.000 -0.019 0.000 1.050 67 A HN 0.769 nan 8.150 nan 0.000 0.512 68 K N -0.260 120.128 120.400 -0.020 0.000 7.330 68 K HA -0.130 4.177 4.320 -0.022 0.000 0.618 68 K C 0.730 177.323 176.600 -0.013 0.000 2.584 68 K CA 0.535 56.813 56.287 -0.014 0.000 1.988 68 K CB -1.027 31.466 32.500 -0.011 0.000 2.207 68 K HN 0.766 nan 8.250 nan 0.000 0.233 69 S N 2.136 117.831 115.700 -0.009 0.000 2.404 69 S HA -0.090 4.366 4.470 -0.022 0.000 0.216 69 S C 1.186 175.784 174.600 -0.004 0.000 1.039 69 S CA 0.999 59.196 58.200 -0.005 0.000 1.062 69 S CB -0.514 62.685 63.200 -0.001 0.000 1.046 69 S HN 0.892 nan 8.310 nan 0.000 0.415 70 A N 0.000 122.818 122.820 -0.004 0.000 2.254 70 A HA 0.000 4.307 4.320 -0.022 0.000 0.244 70 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 70 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 70 A HN 0.000 nan 8.150 nan 0.000 0.486