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 2vhm_1_Z DATA FIRST_RESID 1 DATA SEQUENCE MKKDIHPKYE EITASCSCGN VMKIRSTVGH DLNLDVCSKC HPFFTGKQRD DATA SEQUENCE VATGGRVDRF NKRFNIPGSK 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.319 176.300 0.032 0.000 0.000 1 M CA 0.000 55.328 55.300 0.047 0.000 0.000 1 M CB 0.000 32.619 32.600 0.031 0.000 0.000 2 K N 0.545 120.965 120.400 0.034 0.000 2.658 2 K HA 0.256 4.576 4.320 -0.000 0.000 0.202 2 K C 0.517 177.129 176.600 0.019 0.000 1.563 2 K CA 0.363 56.658 56.287 0.014 0.000 1.129 2 K CB 0.035 32.536 32.500 0.002 0.000 1.507 2 K HN 0.267 nan 8.250 nan 0.000 0.581 3 K N 2.726 123.152 120.400 0.044 0.000 3.326 3 K HA -0.369 3.951 4.320 -0.000 0.000 0.256 3 K C 0.099 176.721 176.600 0.037 0.000 0.817 3 K CA 1.374 57.696 56.287 0.057 0.000 0.589 3 K CB -1.433 31.131 32.500 0.107 0.000 1.538 3 K HN 0.248 nan 8.250 nan 0.000 0.473 4 D N 1.034 121.434 120.400 0.000 0.000 2.210 4 D HA -0.321 4.319 4.640 -0.000 0.000 0.613 4 D C 1.391 177.678 176.300 -0.020 0.000 0.583 4 D CA 3.074 57.057 54.000 -0.029 0.000 1.621 4 D CB -0.503 40.264 40.800 -0.056 0.000 0.176 4 D HN 0.372 nan 8.370 nan 0.000 0.189 5 I N 0.131 120.692 120.570 -0.016 0.000 2.210 5 I HA -0.274 3.896 4.170 -0.000 0.000 0.249 5 I C 1.623 177.789 176.117 0.081 0.000 1.047 5 I CA 1.890 63.197 61.300 0.011 0.000 1.323 5 I CB -0.732 37.278 38.000 0.017 0.000 1.017 5 I HN 0.338 nan 8.210 nan 0.000 0.427 6 H N -1.371 117.682 119.070 -0.028 0.000 2.754 6 H HA 0.311 4.867 4.556 -0.000 0.000 0.352 6 H C -1.789 173.532 175.328 -0.011 0.000 1.213 6 H CA -1.924 54.114 56.048 -0.017 0.000 1.244 6 H CB 1.204 30.962 29.762 -0.007 0.000 1.843 6 H HN -0.352 nan 8.280 nan 0.000 0.587 7 P HA -0.192 nan 4.420 nan 0.000 0.219 7 P C -0.590 176.684 177.300 -0.043 0.000 0.910 7 P CA 2.417 65.383 63.100 -0.223 0.000 1.033 7 P CB 0.217 31.756 31.700 -0.269 0.000 0.630 8 K N -6.793 113.626 120.400 0.031 0.000 5.740 8 K HA 0.135 4.455 4.320 -0.000 0.000 0.782 8 K C -0.816 175.878 176.600 0.157 0.000 0.888 8 K CA -0.739 55.598 56.287 0.084 0.000 1.087 8 K CB -0.490 32.035 32.500 0.042 0.000 2.105 8 K HN 0.193 nan 8.250 nan 0.000 1.063 9 Y N 0.282 120.589 120.300 0.010 0.000 3.197 9 Y HA 0.326 4.876 4.550 -0.000 0.000 0.255 9 Y C -0.579 175.320 175.900 -0.001 0.000 2.243 9 Y CA 0.675 58.780 58.100 0.008 0.000 0.879 9 Y CB 0.851 39.319 38.460 0.013 0.000 1.599 9 Y HN 0.756 nan 8.280 nan 0.000 0.518 10 E N 1.583 121.760 120.200 -0.038 0.000 2.440 10 E HA -0.222 4.128 4.350 -0.000 0.000 0.246 10 E C -0.387 175.804 176.600 -0.680 0.000 1.165 10 E CA 1.188 57.433 56.400 -0.258 0.000 0.726 10 E CB -1.206 28.471 29.700 -0.040 0.000 1.271 10 E HN 0.691 nan 8.360 nan 0.000 0.397 11 E N -0.650 118.573 120.200 -1.628 0.000 4.517 11 E HA 0.520 4.870 4.350 -0.000 0.000 0.408 11 E C 0.992 177.194 176.600 -0.663 0.000 1.456 11 E CA 0.187 55.984 56.400 -1.006 0.000 2.449 11 E CB 0.376 29.589 29.700 -0.813 0.000 1.556 11 E HN 0.302 nan 8.360 nan 0.000 0.781 12 I N -4.185 116.263 120.570 -0.203 0.000 3.105 12 I HA 0.597 4.767 4.170 -0.000 0.000 0.309 12 I C -1.107 175.065 176.117 0.092 0.000 1.438 12 I CA -0.503 60.816 61.300 0.032 0.000 0.938 12 I CB 2.387 40.374 38.000 -0.021 0.000 1.328 12 I HN 0.387 nan 8.210 nan 0.000 0.522 13 T N 1.222 115.826 114.554 0.084 0.000 3.385 13 T HA 0.625 4.975 4.350 -0.000 0.000 0.417 13 T C -0.770 173.957 174.700 0.046 0.000 1.688 13 T CA -0.037 62.098 62.100 0.059 0.000 1.107 13 T CB 0.222 69.132 68.868 0.070 0.000 1.591 13 T HN 1.938 nan 8.240 nan 0.000 0.468 14 A N 3.154 125.992 122.820 0.030 0.000 2.583 14 A HA 0.535 4.855 4.320 -0.000 0.000 0.231 14 A C 0.689 178.288 177.584 0.025 0.000 1.065 14 A CA 0.491 52.542 52.037 0.023 0.000 0.760 14 A CB 0.059 19.068 19.000 0.016 0.000 1.001 14 A HN 0.943 nan 8.150 nan 0.000 0.509 15 S N -0.958 114.754 115.700 0.019 0.000 2.566 15 S HA 0.568 5.038 4.470 -0.000 0.000 0.298 15 S C -0.619 173.987 174.600 0.011 0.000 1.083 15 S CA -0.444 57.766 58.200 0.015 0.000 0.978 15 S CB 1.058 64.266 63.200 0.013 0.000 1.073 15 S HN 0.897 nan 8.310 nan 0.000 0.491 16 C N 1.533 120.838 119.300 0.009 0.000 2.454 16 C HA 0.872 5.332 4.460 -0.000 0.000 0.336 16 C C 0.908 175.902 174.990 0.005 0.000 1.189 16 C CA -0.315 58.708 59.018 0.007 0.000 1.877 16 C CB 1.662 29.407 27.740 0.008 0.000 2.348 16 C HN 0.932 nan 8.230 nan 0.000 0.508 17 S N 0.020 115.723 115.700 0.005 0.000 2.788 17 S HA 0.559 5.029 4.470 -0.000 0.000 0.291 17 S C -0.823 173.779 174.600 0.003 0.000 1.061 17 S CA -0.315 57.887 58.200 0.004 0.000 0.923 17 S CB 1.000 64.202 63.200 0.004 0.000 1.339 17 S HN 0.857 nan 8.310 nan 0.000 0.591 18 C N 1.122 120.424 119.300 0.003 0.000 2.335 18 C HA 0.749 5.209 4.460 -0.000 0.000 0.318 18 C C 0.998 175.989 174.990 0.002 0.000 1.150 18 C CA 0.696 59.716 59.018 0.003 0.000 1.466 18 C CB -0.782 26.959 27.740 0.002 0.000 2.024 18 C HN 1.277 nan 8.230 nan 0.000 0.429 19 G N 4.655 113.457 108.800 0.003 0.000 3.355 19 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.247 19 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.247 19 G C -0.437 174.465 174.900 0.003 0.000 1.818 19 G CA 0.417 45.518 45.100 0.003 0.000 1.309 19 G HN 1.157 nan 8.290 nan 0.000 0.546 20 N N -1.146 117.556 118.700 0.003 0.000 4.104 20 N HA 0.383 5.123 4.740 -0.000 0.000 0.214 20 N C -2.079 173.433 175.510 0.004 0.000 1.270 20 N CA 0.330 53.383 53.050 0.004 0.000 0.894 20 N CB 1.225 39.715 38.487 0.004 0.000 1.495 20 N HN 0.972 nan 8.380 nan 0.000 0.506 21 V N 2.617 122.534 119.914 0.005 0.000 2.409 21 V HA 0.411 4.531 4.120 -0.000 0.000 0.290 21 V C 0.516 176.614 176.094 0.007 0.000 1.017 21 V CA -0.533 61.771 62.300 0.006 0.000 0.841 21 V CB 1.237 33.063 31.823 0.006 0.000 1.003 21 V HN 0.718 nan 8.190 nan 0.000 0.426 22 M N 7.417 127.020 119.600 0.006 0.000 2.618 22 M HA 0.239 4.719 4.480 -0.000 0.000 0.322 22 M C 0.421 176.725 176.300 0.008 0.000 1.471 22 M CA 0.338 55.642 55.300 0.007 0.000 1.450 22 M CB -0.512 32.092 32.600 0.005 0.000 1.444 22 M HN 0.826 nan 8.290 nan 0.000 0.471 23 K N 4.011 124.417 120.400 0.010 0.000 1.908 23 K HA 0.735 5.055 4.320 -0.000 0.000 0.286 23 K C -0.726 175.883 176.600 0.016 0.000 0.951 23 K CA -0.951 55.343 56.287 0.011 0.000 0.966 23 K CB 1.194 33.700 32.500 0.011 0.000 3.230 23 K HN 0.534 nan 8.250 nan 0.000 1.118 24 I N 1.072 121.654 120.570 0.020 0.000 2.686 24 I HA 0.208 4.378 4.170 -0.000 0.000 0.280 24 I C -0.835 175.305 176.117 0.039 0.000 1.322 24 I CA -0.493 60.825 61.300 0.030 0.000 1.107 24 I CB 1.717 39.734 38.000 0.028 0.000 1.366 24 I HN 0.664 nan 8.210 nan 0.000 0.443 25 R N 3.430 123.960 120.500 0.049 0.000 2.954 25 R HA 0.542 4.882 4.340 -0.000 0.000 0.276 25 R C -0.071 176.294 176.300 0.107 0.000 1.218 25 R CA 0.580 56.712 56.100 0.054 0.000 1.149 25 R CB 0.881 31.209 30.300 0.047 0.000 1.112 25 R HN 0.851 nan 8.270 nan 0.000 0.577 26 S N -2.022 113.750 115.700 0.119 0.000 5.749 26 S HA -0.017 4.453 4.470 -0.000 0.000 0.186 26 S C -1.347 173.271 174.600 0.031 0.000 1.310 26 S CA -0.345 58.047 58.200 0.319 0.000 1.095 26 S CB -0.241 63.103 63.200 0.240 0.000 1.657 26 S HN 0.707 nan 8.310 nan 0.000 0.464 27 T N 2.505 117.124 114.554 0.108 0.000 2.828 27 T HA 0.317 4.667 4.350 -0.000 0.000 0.282 27 T C 0.128 174.657 174.700 -0.284 0.000 1.031 27 T CA 1.180 63.293 62.100 0.021 0.000 1.136 27 T CB -0.362 68.528 68.868 0.036 0.000 1.057 27 T HN 1.189 nan 8.240 nan 0.000 0.499 28 V N 0.136 119.902 119.914 -0.246 0.000 3.098 28 V HA 0.981 5.101 4.120 -0.000 0.000 0.310 28 V C 0.234 176.310 176.094 -0.030 0.000 1.515 28 V CA 0.460 62.624 62.300 -0.227 0.000 1.020 28 V CB 1.336 32.917 31.823 -0.404 0.000 1.053 28 V HN 1.519 nan 8.190 nan 0.000 0.476 29 G N -0.034 108.773 108.800 0.010 0.000 2.456 29 G HA2 0.314 4.274 3.960 -0.000 0.000 0.204 29 G HA3 0.314 4.274 3.960 -0.000 0.000 0.204 29 G C -0.308 174.670 174.900 0.131 0.000 1.193 29 G CA 1.025 46.173 45.100 0.080 0.000 1.220 29 G HN 2.514 nan 8.290 nan 0.000 0.565 30 H N -0.410 118.659 119.070 -0.002 0.000 2.826 30 H HA 0.441 4.997 4.556 -0.000 0.000 0.243 30 H C -1.835 173.494 175.328 0.003 0.000 1.424 30 H CA 1.182 57.226 56.048 -0.006 0.000 1.075 30 H CB 0.360 30.116 29.762 -0.010 0.000 1.669 30 H HN 1.536 nan 8.280 nan 0.000 0.486 31 D N 0.554 121.120 120.400 0.277 0.000 3.151 31 D HA 0.207 4.847 4.640 -0.000 0.000 0.281 31 D C -1.712 174.653 176.300 0.108 0.000 1.014 31 D CA -0.244 53.840 54.000 0.139 0.000 0.737 31 D CB 0.315 41.167 40.800 0.087 0.000 2.023 31 D HN 0.588 nan 8.370 nan 0.000 0.481 32 L N -0.859 120.401 121.223 0.061 0.000 2.211 32 L HA 0.779 5.119 4.340 -0.000 0.000 0.259 32 L C -0.686 176.217 176.870 0.056 0.000 1.031 32 L CA -0.445 54.426 54.840 0.052 0.000 0.877 32 L CB 0.555 42.630 42.059 0.027 0.000 1.457 32 L HN 0.749 nan 8.230 nan 0.000 0.466 33 N N -1.075 117.671 118.700 0.076 0.000 3.621 33 N HA 0.332 5.072 4.740 -0.000 0.000 0.345 33 N C 0.016 175.601 175.510 0.124 0.000 1.646 33 N CA -0.365 52.759 53.050 0.123 0.000 0.731 33 N CB 0.571 39.214 38.487 0.260 0.000 2.435 33 N HN 0.593 nan 8.380 nan 0.000 0.613 34 L N 0.950 122.318 121.223 0.240 0.000 4.107 34 L HA -0.242 4.098 4.340 -0.000 0.000 0.437 34 L C -1.169 175.762 176.870 0.102 0.000 1.128 34 L CA 0.810 55.776 54.840 0.211 0.000 0.980 34 L CB -1.908 40.236 42.059 0.141 0.000 1.878 34 L HN 0.531 nan 8.230 nan 0.000 1.047 35 D N -1.020 119.403 120.400 0.038 0.000 3.340 35 D HA -0.019 4.621 4.640 -0.000 0.000 0.137 35 D C 0.151 176.469 176.300 0.030 0.000 0.958 35 D CA 1.142 55.123 54.000 -0.033 0.000 0.564 35 D CB 0.280 41.041 40.800 -0.065 0.000 1.014 35 D HN 0.081 nan 8.370 nan 0.000 0.466 36 V N 2.678 122.627 119.914 0.059 0.000 2.604 36 V HA 0.287 4.407 4.120 -0.000 0.000 0.305 36 V C 0.153 176.350 176.094 0.171 0.000 1.043 36 V CA -0.971 61.393 62.300 0.106 0.000 0.888 36 V CB 2.058 33.965 31.823 0.140 0.000 0.995 36 V HN 0.884 nan 8.190 nan 0.000 0.429 37 C N 3.196 122.539 119.300 0.072 0.000 2.466 37 C HA 0.485 4.945 4.460 -0.000 0.000 0.379 37 C C 1.817 176.844 174.990 0.063 0.000 1.251 37 C CA 0.407 59.464 59.018 0.065 0.000 2.263 37 C CB 1.315 29.034 27.740 -0.035 0.000 2.511 37 C HN 1.006 nan 8.230 nan 0.000 0.573 38 S N 2.013 117.734 115.700 0.035 0.000 2.539 38 S HA 0.206 4.676 4.470 -0.000 0.000 0.221 38 S C 1.115 175.713 174.600 -0.003 0.000 0.987 38 S CA 0.147 58.348 58.200 0.002 0.000 0.929 38 S CB -0.176 62.991 63.200 -0.054 0.000 0.832 38 S HN 0.875 nan 8.310 nan 0.000 0.492 39 K N 0.406 120.804 120.400 -0.003 0.000 2.786 39 K HA 0.236 4.556 4.320 -0.000 0.000 0.224 39 K C 2.063 178.673 176.600 0.016 0.000 1.089 39 K CA 0.818 57.101 56.287 -0.007 0.000 1.162 39 K CB -0.879 31.603 32.500 -0.030 0.000 1.585 39 K HN 0.438 nan 8.250 nan 0.000 0.466 40 C N 0.597 119.905 119.300 0.013 0.000 7.308 40 C HA 0.122 4.582 4.460 -0.000 0.000 0.282 40 C C 1.108 176.196 174.990 0.163 0.000 1.251 40 C CA 0.323 59.384 59.018 0.071 0.000 1.960 40 C CB -1.272 26.500 27.740 0.053 0.000 1.904 40 C HN 0.636 nan 8.230 nan 0.000 0.355 41 H N 0.957 120.107 119.070 0.133 0.000 2.768 41 H HA 0.494 5.050 4.556 -0.000 0.000 0.371 41 H C -3.189 172.293 175.328 0.257 0.000 1.151 41 H CA -1.803 54.347 56.048 0.171 0.000 1.165 41 H CB 1.180 31.038 29.762 0.161 0.000 1.722 41 H HN 0.059 nan 8.280 nan 0.000 0.543 42 P HA 0.006 nan 4.420 nan 0.000 0.245 42 P C -0.713 176.259 177.300 -0.546 0.000 1.670 42 P CA 0.258 63.136 63.100 -0.370 0.000 1.146 42 P CB -0.971 30.670 31.700 -0.098 0.000 1.954 43 F N 1.985 121.583 119.950 -0.587 0.000 2.589 43 F HA 0.111 4.638 4.527 -0.000 0.000 0.352 43 F C 1.340 177.180 175.800 0.067 0.000 1.168 43 F CA 0.065 57.983 58.000 -0.138 0.000 1.353 43 F CB -0.167 38.805 39.000 -0.046 0.000 1.116 43 F HN 0.173 nan 8.300 nan 0.000 0.608 44 F N -0.481 119.541 119.950 0.121 0.000 2.611 44 F HA 0.831 5.358 4.527 -0.000 0.000 0.374 44 F C -0.128 175.741 175.800 0.114 0.000 1.110 44 F CA -0.457 57.591 58.000 0.080 0.000 1.090 44 F CB 1.835 40.861 39.000 0.043 0.000 1.388 44 F HN 0.484 nan 8.300 nan 0.000 0.501 45 T N -0.808 113.361 114.554 -0.642 0.000 2.942 45 T HA 0.394 4.744 4.350 -0.000 0.000 0.340 45 T C -1.371 173.154 174.700 -0.292 0.000 1.857 45 T CA -0.258 61.397 62.100 -0.741 0.000 1.044 45 T CB 0.235 68.892 68.868 -0.352 0.000 1.817 45 T HN 1.411 nan 8.240 nan 0.000 0.518 46 G N 3.226 111.892 108.800 -0.224 0.000 2.603 46 G HA2 0.622 4.581 3.960 -0.000 0.000 0.324 46 G HA3 0.622 4.581 3.960 -0.000 0.000 0.324 46 G C -0.244 174.631 174.900 -0.041 0.000 1.178 46 G CA -0.646 44.415 45.100 -0.064 0.000 1.023 46 G HN 0.862 nan 8.290 nan 0.000 0.482 47 K N 1.225 121.611 120.400 -0.023 0.000 2.450 47 K HA 0.665 4.985 4.320 -0.000 0.000 0.248 47 K C -0.400 176.213 176.600 0.022 0.000 1.056 47 K CA -1.036 55.247 56.287 -0.007 0.000 0.974 47 K CB 1.100 33.585 32.500 -0.024 0.000 1.334 47 K HN 0.291 nan 8.250 nan 0.000 0.516 48 Q N 1.165 120.984 119.800 0.031 0.000 2.215 48 Q HA 0.142 4.482 4.340 -0.000 0.000 0.256 48 Q C -0.316 175.676 176.000 -0.012 0.000 0.972 48 Q CA -0.680 55.148 55.803 0.041 0.000 0.889 48 Q CB 1.578 30.356 28.738 0.065 0.000 1.281 48 Q HN 0.674 nan 8.270 nan 0.000 0.456 49 R N 1.311 121.780 120.500 -0.052 0.000 2.995 49 R HA -0.107 4.233 4.340 -0.000 0.000 0.287 49 R C 0.037 176.291 176.300 -0.075 0.000 1.168 49 R CA 1.153 57.199 56.100 -0.090 0.000 1.183 49 R CB -0.215 29.992 30.300 -0.155 0.000 1.157 49 R HN 0.923 nan 8.270 nan 0.000 0.577 50 D N -1.830 118.519 120.400 -0.084 0.000 2.990 50 D HA -0.198 4.442 4.640 -0.000 0.000 0.209 50 D C 0.713 176.944 176.300 -0.116 0.000 1.136 50 D CA 1.889 55.836 54.000 -0.088 0.000 0.973 50 D CB -0.278 40.477 40.800 -0.075 0.000 1.100 50 D HN 0.321 nan 8.370 nan 0.000 0.386 51 V N -1.459 118.406 119.914 -0.082 0.000 3.455 51 V HA 0.392 4.512 4.120 -0.000 0.000 0.250 51 V C 2.289 178.345 176.094 -0.064 0.000 1.230 51 V CA 0.887 63.144 62.300 -0.071 0.000 1.105 51 V CB 0.123 31.948 31.823 0.004 0.000 0.850 51 V HN 0.348 nan 8.190 nan 0.000 0.461 52 A N 0.015 122.795 122.820 -0.067 0.000 1.843 52 A HA -0.144 4.176 4.320 -0.000 0.000 0.213 52 A C 2.326 179.863 177.584 -0.077 0.000 1.202 52 A CA 2.348 54.335 52.037 -0.082 0.000 0.607 52 A CB -1.009 17.943 19.000 -0.081 0.000 0.847 52 A HN 0.348 nan 8.150 nan 0.000 0.445 53 T N -0.131 114.382 114.554 -0.068 0.000 2.597 53 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 53 T C 1.384 176.059 174.700 -0.041 0.000 1.053 53 T CA 1.909 63.979 62.100 -0.050 0.000 1.165 53 T CB -0.516 68.321 68.868 -0.052 0.000 0.863 53 T HN 0.513 nan 8.240 nan 0.000 0.427 54 G N -0.607 108.156 108.800 -0.062 0.000 3.639 54 G HA2 0.458 4.418 3.960 -0.000 0.000 0.279 54 G HA3 0.458 4.418 3.960 -0.000 0.000 0.279 54 G C 0.640 175.510 174.900 -0.050 0.000 1.312 54 G CA 0.232 45.297 45.100 -0.059 0.000 1.355 54 G HN 0.573 nan 8.290 nan 0.000 0.595 55 G N -0.031 108.744 108.800 -0.042 0.000 4.165 55 G HA2 0.338 4.298 3.960 -0.000 0.000 0.287 55 G HA3 0.338 4.298 3.960 -0.000 0.000 0.287 55 G C 0.860 175.735 174.900 -0.042 0.000 1.019 55 G CA -0.365 44.708 45.100 -0.045 0.000 0.806 55 G HN 0.536 nan 8.290 nan 0.000 0.447 56 R N -1.729 118.783 120.500 0.020 0.000 2.517 56 R HA 0.181 4.521 4.340 -0.000 0.000 0.228 56 R C 1.263 177.647 176.300 0.139 0.000 0.950 56 R CA -0.114 56.075 56.100 0.148 0.000 1.314 56 R CB -0.180 30.254 30.300 0.225 0.000 1.739 56 R HN -0.016 nan 8.270 nan 0.000 0.481 57 V N 1.980 121.935 119.914 0.068 0.000 2.594 57 V HA -0.206 3.914 4.120 -0.000 0.000 0.253 57 V C 1.187 177.307 176.094 0.044 0.000 1.069 57 V CA 2.309 64.637 62.300 0.047 0.000 1.082 57 V CB -0.390 31.443 31.823 0.017 0.000 0.680 57 V HN 0.262 nan 8.190 nan 0.000 0.469 58 D N -0.093 120.335 120.400 0.047 0.000 2.162 58 D HA 0.123 4.763 4.640 -0.000 0.000 0.252 58 D C 0.873 177.225 176.300 0.086 0.000 1.095 58 D CA 0.757 54.788 54.000 0.052 0.000 0.928 58 D CB 0.210 41.035 40.800 0.043 0.000 0.989 58 D HN 0.360 nan 8.370 nan 0.000 0.401 59 R N -0.804 119.768 120.500 0.121 0.000 2.644 59 R HA 0.148 4.488 4.340 -0.000 0.000 0.257 59 R C 0.212 176.676 176.300 0.273 0.000 1.082 59 R CA -0.503 55.711 56.100 0.191 0.000 0.927 59 R CB -0.466 29.905 30.300 0.118 0.000 1.258 59 R HN 0.124 nan 8.270 nan 0.000 0.459 60 F N 0.956 120.914 119.950 0.012 0.000 2.250 60 F HA -0.190 4.337 4.527 -0.000 0.000 0.301 60 F C 1.860 177.673 175.800 0.022 0.000 1.077 60 F CA 1.811 59.820 58.000 0.015 0.000 1.348 60 F CB 0.002 39.002 39.000 0.001 0.000 1.040 60 F HN 0.641 nan 8.300 nan 0.000 0.509 61 N N 0.087 118.918 118.700 0.218 0.000 2.418 61 N HA 0.008 4.748 4.740 -0.000 0.000 0.199 61 N C 0.569 176.155 175.510 0.127 0.000 1.044 61 N CA 0.141 53.267 53.050 0.125 0.000 0.943 61 N CB 0.145 38.675 38.487 0.072 0.000 1.154 61 N HN -0.072 nan 8.380 nan 0.000 0.467 62 K N 0.497 120.956 120.400 0.099 0.000 2.968 62 K HA 0.136 4.456 4.320 -0.000 0.000 0.249 62 K C 0.329 176.974 176.600 0.076 0.000 1.062 62 K CA 0.170 56.506 56.287 0.081 0.000 1.215 62 K CB 0.493 33.026 32.500 0.054 0.000 1.097 62 K HN -0.007 nan 8.250 nan 0.000 0.462 63 R N -0.476 120.082 120.500 0.097 0.000 2.531 63 R HA 0.191 4.531 4.340 -0.000 0.000 0.316 63 R C -0.055 176.280 176.300 0.058 0.000 0.955 63 R CA -0.172 55.963 56.100 0.059 0.000 1.120 63 R CB 0.020 30.347 30.300 0.046 0.000 1.361 63 R HN 0.157 nan 8.270 nan 0.000 0.534 64 F N 0.781 120.715 119.950 -0.026 0.000 2.676 64 F HA 0.256 4.783 4.527 -0.000 0.000 0.300 64 F C 1.381 177.157 175.800 -0.040 0.000 1.160 64 F CA 0.138 58.108 58.000 -0.049 0.000 1.401 64 F CB -0.155 38.798 39.000 -0.078 0.000 1.037 64 F HN 0.167 nan 8.300 nan 0.000 0.522 65 N N 0.260 118.992 118.700 0.054 0.000 2.105 65 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 65 N C 1.934 177.411 175.510 -0.055 0.000 1.066 65 N CA 1.390 54.450 53.050 0.015 0.000 0.861 65 N CB 0.061 38.559 38.487 0.019 0.000 1.048 65 N HN 0.025 nan 8.380 nan 0.000 0.442 66 I N 1.381 121.915 120.570 -0.061 0.000 2.091 66 I HA -0.199 3.971 4.170 -0.000 0.000 0.240 66 I C -0.654 175.377 176.117 -0.144 0.000 1.046 66 I CA 1.764 63.015 61.300 -0.080 0.000 1.306 66 I CB -3.014 34.949 38.000 -0.062 0.000 1.018 66 I HN 0.289 nan 8.210 nan 0.000 0.404 67 P HA -0.066 nan 4.420 nan 0.000 0.220 67 P C 1.804 178.857 177.300 -0.412 0.000 1.148 67 P CA 1.678 64.570 63.100 -0.347 0.000 0.803 67 P CB -0.282 31.113 31.700 -0.509 0.000 0.782 68 G N -0.887 107.671 108.800 -0.402 0.000 2.433 68 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 68 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 68 G C 0.760 175.599 174.900 -0.102 0.000 1.186 68 G CA 0.564 45.533 45.100 -0.219 0.000 0.779 68 G HN 0.317 nan 8.290 nan 0.000 0.543 69 S N 0.206 115.859 115.700 -0.079 0.000 2.426 69 S HA 0.635 5.105 4.470 -0.000 0.000 0.236 69 S C -0.353 174.212 174.600 -0.059 0.000 1.368 69 S CA -0.550 57.621 58.200 -0.049 0.000 1.154 69 S CB -0.026 63.159 63.200 -0.024 0.000 1.037 69 S HN 0.421 nan 8.310 nan 0.000 0.481 70 K N 0.000 120.360 120.400 -0.067 0.000 2.780 70 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 70 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 70 K CB 0.000 32.457 32.500 -0.071 0.000 1.064 70 K HN 0.000 nan 8.250 nan 0.000 0.543