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 1pm3_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMRIVEEMVG KEVLDSSAKV IGKVKDVEVD IESQAIESLV LGKGXXXXXX DATA SEQUENCE XXXKGETIVP YEMVKKIGDK ILLKGPE 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 0.000 0 H C 0.000 175.333 175.328 0.008 0.000 0.000 0 H CA 0.000 56.051 56.048 0.005 0.000 0.000 0 H CB 0.000 29.766 29.762 0.007 0.000 0.000 1 M N 2.424 122.119 119.600 0.157 0.000 2.101 1 M HA 0.366 4.846 4.480 0.000 0.000 0.340 1 M C -0.144 176.190 176.300 0.057 0.000 1.057 1 M CA -0.492 54.859 55.300 0.086 0.000 0.984 1 M CB 1.432 34.072 32.600 0.067 0.000 1.560 1 M HN 0.141 nan 8.290 nan 0.000 0.435 2 R N 3.993 124.519 120.500 0.044 0.000 2.491 2 R HA 0.257 4.597 4.340 0.000 0.000 0.283 2 R C 0.429 176.746 176.300 0.027 0.000 1.072 2 R CA -0.021 56.097 56.100 0.029 0.000 1.048 2 R CB 0.620 30.933 30.300 0.022 0.000 0.983 2 R HN 0.928 nan 8.270 nan 0.000 0.450 3 I N 3.336 123.917 120.570 0.019 0.000 2.102 3 I HA -0.259 3.911 4.170 0.000 0.000 0.228 3 I C 2.006 178.136 176.117 0.021 0.000 1.057 3 I CA 0.910 62.222 61.300 0.019 0.000 1.334 3 I CB -0.348 37.654 38.000 0.005 0.000 1.096 3 I HN 0.514 nan 8.210 nan 0.000 0.396 4 V N 1.028 120.951 119.914 0.014 0.000 2.313 4 V HA -0.369 3.751 4.120 0.000 0.000 0.253 4 V C 2.412 178.515 176.094 0.016 0.000 1.070 4 V CA 2.373 64.681 62.300 0.014 0.000 1.057 4 V CB -0.865 30.963 31.823 0.009 0.000 0.653 4 V HN 0.527 nan 8.190 nan 0.000 0.450 5 E N 0.924 121.134 120.200 0.015 0.000 2.001 5 E HA -0.202 4.148 4.350 0.000 0.000 0.193 5 E C 1.344 177.955 176.600 0.018 0.000 0.994 5 E CA 1.381 57.790 56.400 0.015 0.000 0.815 5 E CB -0.065 29.643 29.700 0.015 0.000 0.770 5 E HN 0.856 nan 8.360 nan 0.000 0.453 6 E N -0.236 119.978 120.200 0.022 0.000 2.427 6 E HA 0.225 4.575 4.350 0.000 0.000 0.259 6 E C 0.460 177.080 176.600 0.032 0.000 1.267 6 E CA -0.111 56.303 56.400 0.025 0.000 1.425 6 E CB 0.649 30.364 29.700 0.025 0.000 1.482 6 E HN 0.342 nan 8.360 nan 0.000 0.460 7 M N 0.121 119.740 119.600 0.032 0.000 1.919 7 M HA 0.013 4.493 4.480 0.000 0.000 0.383 7 M C -1.476 174.848 176.300 0.039 0.000 0.979 7 M CA 0.220 55.546 55.300 0.043 0.000 1.139 7 M CB 1.082 33.719 32.600 0.062 0.000 2.325 7 M HN 0.118 nan 8.290 nan 0.000 0.907 8 V N 1.792 121.724 119.914 0.030 0.000 2.370 8 V HA 0.729 4.849 4.120 0.000 0.000 0.279 8 V C 1.017 177.123 176.094 0.019 0.000 1.029 8 V CA 0.906 63.221 62.300 0.026 0.000 0.870 8 V CB 0.803 32.639 31.823 0.021 0.000 0.984 8 V HN 0.682 nan 8.190 nan 0.000 0.451 9 G N 4.747 113.558 108.800 0.018 0.000 2.391 9 G HA2 -0.167 3.793 3.960 0.000 0.000 0.204 9 G HA3 -0.167 3.793 3.960 0.000 0.000 0.204 9 G C 0.325 175.232 174.900 0.012 0.000 1.012 9 G CA -0.435 44.673 45.100 0.013 0.000 0.651 9 G HN 0.556 nan 8.290 nan 0.000 0.494 10 K N 1.702 122.110 120.400 0.014 0.000 2.469 10 K HA 0.318 4.639 4.320 0.000 0.000 0.274 10 K C 0.217 176.822 176.600 0.007 0.000 0.983 10 K CA 0.303 56.597 56.287 0.010 0.000 0.974 10 K CB 0.618 33.125 32.500 0.012 0.000 0.913 10 K HN 0.483 nan 8.250 nan 0.000 0.493 11 E N 0.980 121.181 120.200 0.003 0.000 2.343 11 E HA 0.135 4.485 4.350 0.000 0.000 0.269 11 E C -0.883 175.715 176.600 -0.004 0.000 1.047 11 E CA -0.458 55.942 56.400 0.000 0.000 0.874 11 E CB 1.673 31.372 29.700 -0.002 0.000 1.033 11 E HN 0.146 nan 8.360 nan 0.000 0.409 12 V N 4.889 124.799 119.914 -0.007 0.000 2.417 12 V HA 0.398 4.518 4.120 0.000 0.000 0.291 12 V C -0.999 175.085 176.094 -0.016 0.000 1.024 12 V CA -0.482 61.809 62.300 -0.015 0.000 0.861 12 V CB 0.715 32.529 31.823 -0.016 0.000 0.985 12 V HN 0.469 nan 8.190 nan 0.000 0.436 13 L N 5.438 126.648 121.223 -0.021 0.000 2.334 13 L HA 0.568 4.908 4.340 0.000 0.000 0.276 13 L C 0.532 177.387 176.870 -0.024 0.000 1.014 13 L CA -0.803 54.025 54.840 -0.019 0.000 0.815 13 L CB 1.634 43.683 42.059 -0.017 0.000 1.268 13 L HN 0.592 nan 8.230 nan 0.000 0.428 14 D N 0.612 121.000 120.400 -0.020 0.000 1.998 14 D HA -0.144 4.497 4.640 0.000 0.000 0.237 14 D C 1.053 177.340 176.300 -0.022 0.000 1.289 14 D CA 0.767 54.755 54.000 -0.020 0.000 0.939 14 D CB 0.713 41.504 40.800 -0.015 0.000 1.437 14 D HN 0.567 nan 8.370 nan 0.000 0.544 15 S N -1.351 114.338 115.700 -0.020 0.000 2.441 15 S HA -0.018 4.452 4.470 0.000 0.000 0.224 15 S C 1.241 175.832 174.600 -0.015 0.000 1.043 15 S CA 0.347 58.535 58.200 -0.019 0.000 0.948 15 S CB 0.032 63.221 63.200 -0.018 0.000 0.810 15 S HN 0.322 nan 8.310 nan 0.000 0.504 16 S N 2.244 117.936 115.700 -0.013 0.000 2.930 16 S HA 0.521 4.991 4.470 0.000 0.000 0.257 16 S C 0.639 175.233 174.600 -0.010 0.000 1.208 16 S CA 0.410 58.604 58.200 -0.011 0.000 1.233 16 S CB -0.458 62.737 63.200 -0.009 0.000 0.900 16 S HN 0.948 nan 8.310 nan 0.000 0.472 17 A N 1.445 124.257 122.820 -0.012 0.000 2.550 17 A HA -0.217 4.103 4.320 0.000 0.000 0.298 17 A C 0.417 177.995 177.584 -0.010 0.000 1.485 17 A CA 1.068 53.098 52.037 -0.011 0.000 0.780 17 A CB -1.067 17.928 19.000 -0.010 0.000 1.045 17 A HN 0.425 nan 8.150 nan 0.000 0.423 18 K N -0.645 119.749 120.400 -0.010 0.000 2.203 18 K HA 0.553 4.873 4.320 0.000 0.000 0.251 18 K C -0.286 176.308 176.600 -0.009 0.000 0.944 18 K CA -0.771 55.511 56.287 -0.009 0.000 0.829 18 K CB 2.150 34.645 32.500 -0.008 0.000 1.125 18 K HN 0.129 nan 8.250 nan 0.000 0.430 19 V N 4.984 124.894 119.914 -0.007 0.000 2.339 19 V HA 0.086 4.206 4.120 0.000 0.000 0.261 19 V C 1.549 177.640 176.094 -0.005 0.000 1.058 19 V CA -0.031 62.266 62.300 -0.006 0.000 0.897 19 V CB -0.132 31.689 31.823 -0.004 0.000 1.052 19 V HN 0.665 nan 8.190 nan 0.000 0.480 20 I N 3.316 123.882 120.570 -0.007 0.000 2.439 20 I HA 0.246 4.416 4.170 0.000 0.000 0.251 20 I C 1.293 177.409 176.117 -0.002 0.000 1.139 20 I CA 1.125 62.422 61.300 -0.005 0.000 1.438 20 I CB -0.263 37.733 38.000 -0.007 0.000 1.085 20 I HN 0.750 nan 8.210 nan 0.000 0.427 21 G N 0.523 109.322 108.800 -0.002 0.000 2.359 21 G HA2 0.176 4.136 3.960 0.000 0.000 0.293 21 G HA3 0.176 4.136 3.960 0.000 0.000 0.293 21 G C -1.530 173.371 174.900 0.002 0.000 1.300 21 G CA -0.932 44.168 45.100 0.001 0.000 0.888 21 G HN -0.022 nan 8.290 nan 0.000 0.541 22 K N -0.491 119.912 120.400 0.005 0.000 2.156 22 K HA 0.625 4.945 4.320 0.000 0.000 0.254 22 K C -0.232 176.375 176.600 0.012 0.000 0.950 22 K CA -0.843 55.448 56.287 0.007 0.000 0.849 22 K CB 2.740 35.244 32.500 0.007 0.000 1.100 22 K HN 0.282 nan 8.250 nan 0.000 0.434 23 V N 3.770 123.693 119.914 0.016 0.000 2.403 23 V HA -0.027 4.093 4.120 0.000 0.000 0.265 23 V C 1.386 177.492 176.094 0.021 0.000 1.034 23 V CA 0.418 62.732 62.300 0.023 0.000 1.036 23 V CB 0.248 32.091 31.823 0.034 0.000 1.032 23 V HN 0.790 nan 8.190 nan 0.000 0.478 24 K N 3.117 123.528 120.400 0.019 0.000 2.314 24 K HA 0.066 4.387 4.320 0.000 0.000 0.198 24 K C 0.394 177.003 176.600 0.016 0.000 1.045 24 K CA 0.691 56.987 56.287 0.015 0.000 0.988 24 K CB 0.435 32.942 32.500 0.012 0.000 0.783 24 K HN 0.731 nan 8.250 nan 0.000 0.484 25 D N -1.144 119.268 120.400 0.021 0.000 2.764 25 D HA 0.235 4.875 4.640 0.000 0.000 0.293 25 D C -1.862 174.456 176.300 0.029 0.000 1.287 25 D CA -0.472 53.540 54.000 0.020 0.000 0.768 25 D CB 2.143 42.952 40.800 0.014 0.000 1.288 25 D HN -0.153 nan 8.370 nan 0.000 0.426 26 V N 1.233 121.161 119.914 0.023 0.000 2.808 26 V HA 0.426 4.546 4.120 0.000 0.000 0.308 26 V C -0.584 175.514 176.094 0.006 0.000 1.099 26 V CA -0.730 61.586 62.300 0.027 0.000 0.920 26 V CB 2.067 33.906 31.823 0.026 0.000 1.014 26 V HN 0.434 nan 8.190 nan 0.000 0.425 27 E N 2.254 122.457 120.200 0.005 0.000 2.214 27 E HA 0.754 5.104 4.350 0.000 0.000 0.274 27 E C -1.370 175.211 176.600 -0.031 0.000 0.977 27 E CA -0.655 55.741 56.400 -0.008 0.000 0.827 27 E CB 2.577 32.279 29.700 0.003 0.000 1.130 27 E HN 0.413 nan 8.360 nan 0.000 0.394 28 V N 1.264 121.157 119.914 -0.035 0.000 2.823 28 V HA 0.153 4.273 4.120 0.000 0.000 0.312 28 V C -0.773 175.300 176.094 -0.035 0.000 1.072 28 V CA -0.964 61.305 62.300 -0.052 0.000 0.937 28 V CB 2.102 33.890 31.823 -0.058 0.000 1.013 28 V HN 0.667 nan 8.190 nan 0.000 0.430 29 D N 2.257 122.635 120.400 -0.037 0.000 2.453 29 D HA 0.312 4.952 4.640 0.000 0.000 0.223 29 D C 1.103 177.388 176.300 -0.025 0.000 1.183 29 D CA -0.079 53.906 54.000 -0.024 0.000 0.933 29 D CB 0.402 41.190 40.800 -0.020 0.000 1.038 29 D HN 0.478 nan 8.370 nan 0.000 0.513 30 I N 2.290 122.848 120.570 -0.021 0.000 2.761 30 I HA -0.239 3.931 4.170 0.000 0.000 0.266 30 I C 1.686 177.794 176.117 -0.016 0.000 1.239 30 I CA 0.956 62.245 61.300 -0.019 0.000 1.451 30 I CB -0.057 37.935 38.000 -0.015 0.000 1.096 30 I HN 0.522 nan 8.210 nan 0.000 0.465 31 E N 0.428 120.620 120.200 -0.014 0.000 2.057 31 E HA -0.083 4.267 4.350 0.000 0.000 0.191 31 E C 2.208 178.801 176.600 -0.012 0.000 0.959 31 E CA 1.287 57.680 56.400 -0.011 0.000 0.828 31 E CB -0.138 29.556 29.700 -0.008 0.000 0.800 31 E HN 0.447 nan 8.360 nan 0.000 0.460 32 S N 0.405 116.096 115.700 -0.013 0.000 2.515 32 S HA -0.103 4.367 4.470 0.000 0.000 0.231 32 S C 0.647 175.235 174.600 -0.019 0.000 0.987 32 S CA 0.319 58.511 58.200 -0.014 0.000 0.936 32 S CB -0.135 63.058 63.200 -0.012 0.000 0.766 32 S HN 0.230 nan 8.310 nan 0.000 0.528 33 Q N 0.057 119.842 119.800 -0.025 0.000 2.464 33 Q HA -0.152 4.188 4.340 0.000 0.000 0.304 33 Q C -0.230 175.742 176.000 -0.046 0.000 1.401 33 Q CA 0.473 56.257 55.803 -0.032 0.000 0.806 33 Q CB -2.113 26.611 28.738 -0.025 0.000 1.134 33 Q HN 0.831 nan 8.270 nan 0.000 0.411 34 A N 0.484 123.270 122.820 -0.057 0.000 2.435 34 A HA 0.785 5.105 4.320 0.000 0.000 0.304 34 A C -0.209 177.300 177.584 -0.125 0.000 1.064 34 A CA -0.739 51.247 52.037 -0.084 0.000 0.727 34 A CB 1.112 20.080 19.000 -0.053 0.000 1.284 34 A HN 0.326 nan 8.150 nan 0.000 0.415 35 I N 2.452 122.882 120.570 -0.233 0.000 2.379 35 I HA 0.140 4.310 4.170 0.000 0.000 0.290 35 I C 1.006 176.990 176.117 -0.221 0.000 1.063 35 I CA -0.382 60.722 61.300 -0.326 0.000 1.351 35 I CB 0.622 38.185 38.000 -0.729 0.000 1.410 35 I HN 0.757 nan 8.210 nan 0.000 0.505 36 E N 4.277 124.425 120.200 -0.088 0.000 1.998 36 E HA -0.053 4.297 4.350 0.000 0.000 0.195 36 E C 0.696 177.352 176.600 0.093 0.000 0.994 36 E CA 1.189 57.591 56.400 0.003 0.000 0.835 36 E CB 0.075 29.779 29.700 0.006 0.000 0.786 36 E HN 0.795 nan 8.360 nan 0.000 0.467 37 S N -0.834 114.923 115.700 0.096 0.000 2.776 37 S HA 0.619 5.089 4.470 0.000 0.000 0.292 37 S C -0.465 174.220 174.600 0.141 0.000 1.187 37 S CA -1.000 57.291 58.200 0.152 0.000 0.834 37 S CB 1.051 64.304 63.200 0.088 0.000 1.199 37 S HN 0.100 nan 8.310 nan 0.000 0.514 38 L N 0.906 122.204 121.223 0.126 0.000 2.331 38 L HA 0.741 5.081 4.340 0.000 0.000 0.275 38 L C -1.058 175.845 176.870 0.055 0.000 1.022 38 L CA -1.199 53.699 54.840 0.097 0.000 0.812 38 L CB 1.603 43.714 42.059 0.088 0.000 1.257 38 L HN 0.451 nan 8.230 nan 0.000 0.435 39 V N 4.016 123.955 119.914 0.042 0.000 2.334 39 V HA 0.363 4.483 4.120 0.000 0.000 0.281 39 V C 0.194 176.302 176.094 0.023 0.000 1.016 39 V CA -0.366 61.951 62.300 0.028 0.000 0.832 39 V CB 1.551 33.387 31.823 0.022 0.000 0.999 39 V HN 0.486 nan 8.190 nan 0.000 0.439 40 L N 4.372 125.605 121.223 0.018 0.000 2.312 40 L HA 0.606 4.946 4.340 0.000 0.000 0.281 40 L C 1.332 178.208 176.870 0.010 0.000 1.070 40 L CA -0.169 54.678 54.840 0.013 0.000 0.805 40 L CB 1.032 43.097 42.059 0.010 0.000 1.174 40 L HN 0.696 nan 8.230 nan 0.000 0.434 41 G N 2.387 111.192 108.800 0.009 0.000 2.820 41 G HA2 0.110 4.070 3.960 0.000 0.000 0.158 41 G HA3 0.110 4.070 3.960 0.000 0.000 0.158 41 G C 0.553 175.456 174.900 0.006 0.000 1.715 41 G CA -0.001 45.104 45.100 0.007 0.000 1.057 41 G HN 0.661 nan 8.290 nan 0.000 0.525 42 K N -0.729 119.673 120.400 0.004 0.000 3.956 42 K HA 0.347 4.667 4.320 0.000 0.000 0.194 42 K C 1.316 177.918 176.600 0.003 0.000 1.153 42 K CA 0.105 56.395 56.287 0.004 0.000 1.676 42 K CB -0.401 32.100 32.500 0.003 0.000 2.322 42 K HN 0.436 nan 8.250 nan 0.000 0.493 54 G N 0.815 109.617 108.800 0.004 0.000 2.539 54 G HA2 0.528 4.488 3.960 0.000 0.000 0.258 54 G HA3 0.528 4.488 3.960 0.000 0.000 0.258 54 G C -0.436 174.467 174.900 0.005 0.000 1.202 54 G CA 0.161 45.263 45.100 0.004 0.000 0.851 54 G HN 0.451 nan 8.290 nan 0.000 0.556 55 E N -0.767 119.436 120.200 0.006 0.000 2.356 55 E HA 0.434 4.784 4.350 0.000 0.000 0.275 55 E C -1.104 175.501 176.600 0.008 0.000 0.904 55 E CA -0.637 55.767 56.400 0.007 0.000 0.757 55 E CB 2.488 32.193 29.700 0.008 0.000 1.232 55 E HN 0.370 nan 8.360 nan 0.000 0.442 56 T N 2.134 116.694 114.554 0.009 0.000 2.829 56 T HA 0.505 4.856 4.350 0.000 0.000 0.280 56 T C -0.226 174.482 174.700 0.013 0.000 0.999 56 T CA -0.498 61.608 62.100 0.009 0.000 0.983 56 T CB 0.570 69.442 68.868 0.007 0.000 0.968 56 T HN 0.277 nan 8.240 nan 0.000 0.446 57 I N 3.267 123.846 120.570 0.014 0.000 2.428 57 I HA 0.272 4.442 4.170 0.000 0.000 0.279 57 I C -0.352 175.778 176.117 0.022 0.000 1.040 57 I CA -0.812 60.500 61.300 0.020 0.000 1.171 57 I CB 1.248 39.260 38.000 0.020 0.000 1.312 57 I HN 0.281 nan 8.210 nan 0.000 0.470 58 V N 8.301 128.229 119.914 0.024 0.000 2.405 58 V HA 0.152 4.272 4.120 0.000 0.000 0.264 58 V C -2.059 174.056 176.094 0.035 0.000 1.048 58 V CA -1.599 60.712 62.300 0.018 0.000 0.966 58 V CB 0.357 32.182 31.823 0.004 0.000 1.015 58 V HN 0.516 nan 8.190 nan 0.000 0.477 59 P HA -0.072 nan 4.420 nan 0.000 0.256 59 P C 0.491 177.829 177.300 0.064 0.000 1.189 59 P CA 0.347 63.480 63.100 0.055 0.000 0.808 59 P CB -0.007 31.713 31.700 0.033 0.000 0.793 60 Y N 4.383 124.683 120.300 0.001 0.000 2.516 60 Y HA -0.318 4.232 4.550 0.000 0.000 0.284 60 Y C 2.070 177.971 175.900 0.000 0.000 1.166 60 Y CA 1.431 59.532 58.100 0.001 0.000 1.350 60 Y CB -0.129 38.332 38.460 0.002 0.000 0.967 60 Y HN 0.348 nan 8.280 nan 0.000 0.568 61 E N 0.618 120.872 120.200 0.091 0.000 2.035 61 E HA -0.314 4.036 4.350 0.000 0.000 0.204 61 E C 2.028 178.585 176.600 -0.071 0.000 1.025 61 E CA 2.349 58.777 56.400 0.046 0.000 0.835 61 E CB -0.509 29.214 29.700 0.038 0.000 0.764 61 E HN 0.622 nan 8.360 nan 0.000 0.457 62 M N 0.171 119.717 119.600 -0.090 0.000 2.163 62 M HA -0.210 4.270 4.480 0.000 0.000 0.258 62 M C 1.182 177.383 176.300 -0.165 0.000 1.071 62 M CA 0.899 56.136 55.300 -0.107 0.000 1.093 62 M CB -0.625 31.927 32.600 -0.081 0.000 1.285 62 M HN -0.155 nan 8.290 nan 0.000 0.420 63 V N 2.456 122.209 119.914 -0.268 0.000 3.178 63 V HA -0.282 3.838 4.120 0.000 0.000 0.282 63 V C 1.160 177.138 176.094 -0.193 0.000 1.226 63 V CA 1.061 63.184 62.300 -0.294 0.000 1.314 63 V CB -0.795 30.687 31.823 -0.569 0.000 0.775 63 V HN 0.431 nan 8.190 nan 0.000 0.409 64 K N 3.308 123.636 120.400 -0.121 0.000 2.211 64 K HA 0.187 4.507 4.320 0.000 0.000 0.201 64 K C 0.706 177.269 176.600 -0.063 0.000 1.052 64 K CA 0.633 56.874 56.287 -0.078 0.000 0.973 64 K CB 0.308 32.775 32.500 -0.056 0.000 0.766 64 K HN 0.576 nan 8.250 nan 0.000 0.466 65 K N 0.331 120.692 120.400 -0.065 0.000 2.597 65 K HA 0.336 4.656 4.320 0.000 0.000 0.282 65 K C -1.685 174.892 176.600 -0.037 0.000 0.975 65 K CA -0.637 55.624 56.287 -0.043 0.000 0.867 65 K CB 2.041 34.523 32.500 -0.031 0.000 1.465 65 K HN -0.153 nan 8.250 nan 0.000 0.417 66 I N 1.894 122.453 120.570 -0.019 0.000 2.468 66 I HA 0.416 4.586 4.170 0.000 0.000 0.284 66 I C 0.377 176.492 176.117 -0.003 0.000 1.038 66 I CA -0.251 61.046 61.300 -0.006 0.000 1.083 66 I CB 0.911 38.919 38.000 0.014 0.000 1.223 66 I HN 0.845 nan 8.210 nan 0.000 0.443 67 G N 4.226 113.024 108.800 -0.004 0.000 3.107 67 G HA2 0.273 4.233 3.960 0.000 0.000 0.233 67 G HA3 0.273 4.233 3.960 0.000 0.000 0.233 67 G C -0.126 174.774 174.900 0.000 0.000 1.168 67 G CA -0.139 44.960 45.100 -0.002 0.000 0.801 67 G HN 0.390 nan 8.290 nan 0.000 0.605 68 D N 0.399 120.799 120.400 -0.000 0.000 2.351 68 D HA 0.094 4.734 4.640 0.000 0.000 0.216 68 D C 0.696 176.996 176.300 0.000 0.000 0.968 68 D CA 1.146 55.147 54.000 0.001 0.000 0.899 68 D CB 0.233 41.033 40.800 0.000 0.000 0.907 68 D HN -0.003 nan 8.370 nan 0.000 0.514 69 K N -0.327 120.071 120.400 -0.003 0.000 2.469 69 K HA 0.505 4.825 4.320 0.000 0.000 0.268 69 K C -0.743 175.850 176.600 -0.010 0.000 1.027 69 K CA -0.726 55.558 56.287 -0.006 0.000 0.893 69 K CB 1.939 34.434 32.500 -0.008 0.000 1.460 69 K HN -0.140 nan 8.250 nan 0.000 0.449 70 I N 2.711 123.272 120.570 -0.015 0.000 2.382 70 I HA 0.328 4.498 4.170 0.000 0.000 0.286 70 I C -0.361 175.734 176.117 -0.037 0.000 1.002 70 I CA -0.791 60.493 61.300 -0.028 0.000 1.135 70 I CB 0.929 38.912 38.000 -0.029 0.000 1.288 70 I HN 0.178 nan 8.210 nan 0.000 0.448 71 L N 6.436 127.632 121.223 -0.044 0.000 2.322 71 L HA 0.602 4.942 4.340 0.000 0.000 0.279 71 L C 0.131 176.963 176.870 -0.063 0.000 1.036 71 L CA -0.517 54.296 54.840 -0.044 0.000 0.807 71 L CB 1.128 43.166 42.059 -0.035 0.000 1.226 71 L HN 0.573 nan 8.230 nan 0.000 0.433 72 L N 1.072 122.260 121.223 -0.058 0.000 2.726 72 L HA 0.391 4.732 4.340 0.000 0.000 0.220 72 L C 0.352 177.188 176.870 -0.056 0.000 1.692 72 L CA -0.913 53.884 54.840 -0.071 0.000 2.831 72 L CB -0.116 41.903 42.059 -0.067 0.000 2.626 72 L HN 0.581 nan 8.230 nan 0.000 0.786 73 K N 0.693 121.065 120.400 -0.047 0.000 2.552 73 K HA 0.279 4.599 4.320 0.000 0.000 0.276 73 K C -0.124 176.459 176.600 -0.028 0.000 0.960 73 K CA 0.616 56.882 56.287 -0.035 0.000 0.961 73 K CB 0.057 32.540 32.500 -0.028 0.000 0.902 73 K HN 0.593 nan 8.250 nan 0.000 0.515 74 G N 0.541 109.327 108.800 -0.023 0.000 2.753 74 G HA2 0.292 4.252 3.960 0.000 0.000 0.303 74 G HA3 0.292 4.252 3.960 0.000 0.000 0.303 74 G C -2.342 172.549 174.900 -0.014 0.000 1.242 74 G CA -0.735 44.354 45.100 -0.018 0.000 0.810 74 G HN 0.542 nan 8.290 nan 0.000 0.515 75 P HA 0.122 nan 4.420 nan 0.000 0.251 75 P C -0.227 177.068 177.300 -0.008 0.000 1.251 75 P CA 0.616 63.711 63.100 -0.009 0.000 0.763 75 P CB 0.134 31.829 31.700 -0.008 0.000 1.067 76 E N 0.000 120.194 120.200 -0.009 0.000 0.000 76 E HA 0.000 4.350 4.350 0.000 0.000 0.000 76 E CA 0.000 56.395 56.400 -0.008 0.000 0.000 76 E CB 0.000 29.695 29.700 -0.008 0.000 0.000 76 E HN 0.000 nan 8.360 nan 0.000 0.000