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 2zjq_1_V DATA FIRST_RESID 1 DATA SEQUENCE MKPSEMRNLQ ATDFAKEIDA RKKELMELRF QAAAGQLAQP HRVRQLRREV DATA SEQUENCE AQLNTVKAEL ARKGEQ 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 0.227 1 M C 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 K N -1.491 118.896 120.400 -0.022 0.000 1.335 2 K HA 0.207 4.527 4.320 0.000 0.000 0.085 2 K C -2.469 174.134 176.600 0.005 0.000 2.442 2 K CA -0.255 56.023 56.287 -0.016 0.000 1.048 2 K CB -1.654 30.834 32.500 -0.019 0.000 2.722 2 K HN 0.227 nan 8.250 nan 0.000 0.345 3 P HA 0.222 nan 4.420 nan 0.000 0.270 3 P C 0.462 177.777 177.300 0.025 0.000 1.223 3 P CA 0.283 63.391 63.100 0.013 0.000 0.785 3 P CB 0.932 32.637 31.700 0.008 0.000 0.923 4 S N 0.448 116.165 115.700 0.028 0.000 2.468 4 S HA -0.297 4.173 4.470 0.000 0.000 0.261 4 S C 1.015 175.642 174.600 0.046 0.000 1.127 4 S CA 1.776 59.998 58.200 0.037 0.000 1.092 4 S CB -0.973 62.241 63.200 0.025 0.000 0.945 4 S HN 0.630 nan 8.310 nan 0.000 0.463 5 E N -0.125 120.096 120.200 0.035 0.000 2.495 5 E HA -0.009 4.341 4.350 0.000 0.000 0.204 5 E C 1.298 177.930 176.600 0.053 0.000 1.163 5 E CA 0.351 56.773 56.400 0.037 0.000 0.922 5 E CB -0.220 29.493 29.700 0.022 0.000 0.918 5 E HN 0.571 nan 8.360 nan 0.000 0.537 6 M N 0.296 119.942 119.600 0.077 0.000 3.101 6 M HA 0.037 4.517 4.480 0.000 0.000 0.236 6 M C 1.689 178.151 176.300 0.269 0.000 1.538 6 M CA 0.757 56.121 55.300 0.106 0.000 1.309 6 M CB 0.313 32.944 32.600 0.053 0.000 1.141 6 M HN -0.093 nan 8.290 nan 0.000 0.579 7 R N 0.189 120.835 120.500 0.243 0.000 2.120 7 R HA 0.049 4.389 4.340 0.000 0.000 0.234 7 R C 1.356 177.718 176.300 0.104 0.000 1.123 7 R CA 2.058 58.309 56.100 0.252 0.000 0.975 7 R CB -2.144 28.239 30.300 0.138 0.000 0.866 7 R HN 0.437 nan 8.270 nan 0.000 0.446 8 N N 0.037 118.791 118.700 0.089 0.000 2.314 8 N HA -0.108 4.632 4.740 0.000 0.000 0.191 8 N C -0.169 175.359 175.510 0.031 0.000 1.007 8 N CA 1.148 54.224 53.050 0.044 0.000 0.883 8 N CB -0.072 38.442 38.487 0.045 0.000 0.969 8 N HN 0.269 nan 8.380 nan 0.000 0.441 9 L N 0.241 121.512 121.223 0.079 0.000 2.431 9 L HA 0.184 4.524 4.340 0.000 0.000 0.260 9 L C 1.115 177.919 176.870 -0.111 0.000 1.098 9 L CA -1.023 53.850 54.840 0.055 0.000 0.800 9 L CB 0.630 42.802 42.059 0.188 0.000 1.210 9 L HN 0.118 nan 8.230 nan 0.000 0.465 10 Q N 0.378 120.121 119.800 -0.094 0.000 2.837 10 Q HA 0.045 4.385 4.340 0.000 0.000 0.187 10 Q C 0.872 176.670 176.000 -0.337 0.000 1.175 10 Q CA 0.452 56.153 55.803 -0.170 0.000 1.271 10 Q CB 0.080 28.776 28.738 -0.070 0.000 1.349 10 Q HN 0.806 nan 8.270 nan 0.000 0.694 11 A N -0.102 122.587 122.820 -0.219 0.000 1.924 11 A HA -0.086 4.234 4.320 0.000 0.000 0.211 11 A C 2.112 179.700 177.584 0.007 0.000 1.198 11 A CA 1.459 53.382 52.037 -0.191 0.000 0.657 11 A CB -0.817 18.109 19.000 -0.124 0.000 0.852 11 A HN 0.813 nan 8.150 nan 0.000 0.454 12 T N -2.267 112.292 114.554 0.008 0.000 2.812 12 T HA -0.147 4.203 4.350 0.000 0.000 0.264 12 T C 1.472 176.223 174.700 0.085 0.000 1.042 12 T CA 1.554 63.681 62.100 0.045 0.000 1.140 12 T CB -0.513 68.367 68.868 0.020 0.000 0.870 12 T HN 0.228 nan 8.240 nan 0.000 0.445 13 D N 0.471 120.922 120.400 0.084 0.000 2.133 13 D HA -0.054 4.586 4.640 0.000 0.000 0.195 13 D C 1.719 178.151 176.300 0.220 0.000 0.997 13 D CA 0.683 54.754 54.000 0.118 0.000 0.840 13 D CB -0.427 40.437 40.800 0.106 0.000 0.947 13 D HN 0.269 nan 8.370 nan 0.000 0.452 14 F N 1.397 121.342 119.950 -0.008 0.000 2.043 14 F HA -0.224 4.303 4.527 0.000 0.000 0.297 14 F C 2.506 178.300 175.800 -0.010 0.000 1.121 14 F CA 1.061 59.055 58.000 -0.009 0.000 1.199 14 F CB -1.233 37.762 39.000 -0.008 0.000 0.968 14 F HN -0.066 nan 8.300 nan 0.000 0.478 15 A N -0.121 122.816 122.820 0.195 0.000 1.884 15 A HA -0.333 3.987 4.320 0.000 0.000 0.219 15 A C 2.339 179.951 177.584 0.047 0.000 1.197 15 A CA 2.444 54.533 52.037 0.087 0.000 0.637 15 A CB -1.075 17.967 19.000 0.070 0.000 0.827 15 A HN 0.431 nan 8.150 nan 0.000 0.450 16 K N -0.672 119.761 120.400 0.055 0.000 2.152 16 K HA -0.195 4.125 4.320 0.000 0.000 0.206 16 K C 1.134 177.744 176.600 0.015 0.000 1.048 16 K CA 1.666 57.972 56.287 0.031 0.000 0.933 16 K CB -0.141 32.382 32.500 0.038 0.000 0.721 16 K HN 0.383 nan 8.250 nan 0.000 0.447 17 E N 0.311 120.522 120.200 0.019 0.000 2.511 17 E HA 0.007 4.357 4.350 0.000 0.000 0.196 17 E C 1.536 178.103 176.600 -0.055 0.000 1.066 17 E CA 0.414 56.800 56.400 -0.024 0.000 0.871 17 E CB 0.207 29.879 29.700 -0.047 0.000 0.863 17 E HN 0.498 nan 8.360 nan 0.000 0.520 18 I N 0.627 121.174 120.570 -0.037 0.000 3.523 18 I HA -0.112 4.058 4.170 0.000 0.000 0.244 18 I C 1.861 177.958 176.117 -0.034 0.000 1.110 18 I CA 0.354 61.626 61.300 -0.047 0.000 1.517 18 I CB -0.164 37.810 38.000 -0.043 0.000 1.505 18 I HN -0.057 nan 8.210 nan 0.000 0.460 19 D N 2.350 122.738 120.400 -0.020 0.000 2.397 19 D HA -0.199 4.441 4.640 0.000 0.000 0.219 19 D C 1.482 177.765 176.300 -0.027 0.000 0.975 19 D CA 1.450 55.438 54.000 -0.021 0.000 0.940 19 D CB 0.210 41.003 40.800 -0.011 0.000 0.884 19 D HN 0.390 nan 8.370 nan 0.000 0.505 20 A N 0.188 122.991 122.820 -0.027 0.000 1.993 20 A HA 0.149 4.469 4.320 0.000 0.000 0.207 20 A C 2.214 179.776 177.584 -0.038 0.000 1.224 20 A CA 0.009 52.029 52.037 -0.030 0.000 0.749 20 A CB 0.051 19.038 19.000 -0.022 0.000 0.884 20 A HN -0.021 nan 8.150 nan 0.000 0.467 21 R N 0.756 121.232 120.500 -0.041 0.000 2.152 21 R HA 0.033 4.373 4.340 0.000 0.000 0.232 21 R C 1.104 177.375 176.300 -0.048 0.000 1.117 21 R CA 1.220 57.293 56.100 -0.045 0.000 0.981 21 R CB -0.368 29.901 30.300 -0.051 0.000 0.870 21 R HN 0.462 nan 8.270 nan 0.000 0.451 22 K N 0.036 120.407 120.400 -0.049 0.000 2.469 22 K HA 0.062 4.382 4.320 0.000 0.000 0.201 22 K C 1.145 177.704 176.600 -0.068 0.000 1.028 22 K CA 0.119 56.373 56.287 -0.054 0.000 1.170 22 K CB 0.392 32.863 32.500 -0.048 0.000 0.874 22 K HN 0.033 nan 8.250 nan 0.000 0.507 23 K N 0.606 120.967 120.400 -0.066 0.000 2.399 23 K HA 0.027 4.347 4.320 0.000 0.000 0.196 23 K C 1.367 177.918 176.600 -0.081 0.000 1.103 23 K CA 0.281 56.521 56.287 -0.078 0.000 0.986 23 K CB 0.613 33.078 32.500 -0.057 0.000 0.952 23 K HN 0.030 nan 8.250 nan 0.000 0.541 24 E N 0.600 120.763 120.200 -0.062 0.000 2.035 24 E HA -0.098 4.252 4.350 0.000 0.000 0.191 24 E C 1.828 178.394 176.600 -0.056 0.000 0.966 24 E CA 0.312 56.682 56.400 -0.050 0.000 0.823 24 E CB -0.003 29.675 29.700 -0.037 0.000 0.791 24 E HN 0.135 nan 8.360 nan 0.000 0.459 25 L N 1.641 122.833 121.223 -0.051 0.000 2.151 25 L HA -0.282 4.058 4.340 0.000 0.000 0.219 25 L C 2.289 179.121 176.870 -0.063 0.000 1.083 25 L CA 2.062 56.875 54.840 -0.045 0.000 0.782 25 L CB -0.566 41.466 42.059 -0.045 0.000 0.891 25 L HN 0.388 nan 8.230 nan 0.000 0.439 26 M N -1.593 117.939 119.600 -0.113 0.000 2.074 26 M HA -0.160 4.320 4.480 0.000 0.000 0.258 26 M C 2.078 178.233 176.300 -0.243 0.000 1.083 26 M CA 1.749 56.924 55.300 -0.208 0.000 1.128 26 M CB -0.335 32.088 32.600 -0.295 0.000 1.301 26 M HN 0.154 nan 8.290 nan 0.000 0.417 27 E N 0.882 120.947 120.200 -0.226 0.000 2.169 27 E HA -0.243 4.107 4.350 0.000 0.000 0.202 27 E C 2.125 178.744 176.600 0.031 0.000 1.016 27 E CA 1.281 57.616 56.400 -0.108 0.000 0.817 27 E CB -0.717 28.955 29.700 -0.047 0.000 0.736 27 E HN 0.504 nan 8.360 nan 0.000 0.462 28 L N 0.375 121.601 121.223 0.006 0.000 1.943 28 L HA -0.213 4.127 4.340 0.000 0.000 0.215 28 L C 2.693 179.609 176.870 0.077 0.000 1.074 28 L CA 1.760 56.624 54.840 0.040 0.000 0.759 28 L CB -1.043 41.027 42.059 0.018 0.000 0.888 28 L HN 0.173 nan 8.230 nan 0.000 0.433 29 R N -0.826 119.710 120.500 0.060 0.000 2.119 29 R HA -0.231 4.109 4.340 0.000 0.000 0.246 29 R C 2.394 178.823 176.300 0.215 0.000 1.146 29 R CA 1.696 57.855 56.100 0.099 0.000 0.962 29 R CB -0.426 29.912 30.300 0.064 0.000 0.863 29 R HN 0.209 nan 8.270 nan 0.000 0.442 30 F N 0.698 120.650 119.950 0.004 0.000 1.997 30 F HA -0.349 4.178 4.527 -0.000 0.000 0.296 30 F C 2.757 178.559 175.800 0.004 0.000 1.160 30 F CA 1.454 59.456 58.000 0.003 0.000 1.176 30 F CB -0.396 38.605 39.000 0.003 0.000 0.964 30 F HN 0.196 nan 8.300 nan 0.000 0.484 31 Q N 0.190 120.135 119.800 0.242 0.000 2.105 31 Q HA -0.395 3.945 4.340 0.000 0.000 0.217 31 Q C 2.160 178.204 176.000 0.074 0.000 1.029 31 Q CA 1.962 57.834 55.803 0.115 0.000 0.899 31 Q CB -0.829 27.965 28.738 0.093 0.000 1.000 31 Q HN 0.560 nan 8.270 nan 0.000 0.414 32 A N 1.106 123.976 122.820 0.082 0.000 1.912 32 A HA -0.292 4.028 4.320 0.000 0.000 0.217 32 A C 2.264 179.870 177.584 0.036 0.000 1.309 32 A CA 2.618 54.688 52.037 0.055 0.000 0.726 32 A CB -1.476 17.561 19.000 0.062 0.000 0.840 32 A HN 0.576 nan 8.150 nan 0.000 0.473 33 A N -1.291 121.552 122.820 0.039 0.000 2.245 33 A HA 0.194 4.514 4.320 0.000 0.000 0.217 33 A C 2.058 179.627 177.584 -0.026 0.000 1.171 33 A CA 2.087 54.127 52.037 0.006 0.000 0.688 33 A CB -0.806 18.198 19.000 0.007 0.000 0.781 33 A HN 1.428 nan 8.150 nan 0.000 0.479 34 A N -1.398 121.409 122.820 -0.023 0.000 2.267 34 A HA 0.482 4.802 4.320 0.000 0.000 0.213 34 A C 1.334 178.907 177.584 -0.018 0.000 1.192 34 A CA 0.891 52.901 52.037 -0.045 0.000 0.851 34 A CB -0.709 18.258 19.000 -0.055 0.000 0.881 34 A HN 2.039 nan 8.150 nan 0.000 0.494 35 G N -0.964 107.834 108.800 -0.002 0.000 3.396 35 G HA2 0.177 4.137 3.960 0.000 0.000 0.682 35 G HA3 0.177 4.137 3.960 0.000 0.000 0.682 35 G C -0.187 174.717 174.900 0.007 0.000 0.924 35 G CA 0.556 45.657 45.100 0.001 0.000 0.770 35 G HN 1.304 nan 8.290 nan 0.000 0.484 36 Q N 0.204 120.010 119.800 0.011 0.000 5.506 36 Q HA -0.109 4.231 4.340 0.000 0.000 0.279 36 Q C 0.417 176.428 176.000 0.019 0.000 0.793 36 Q CA 0.583 56.394 55.803 0.013 0.000 1.099 36 Q CB -1.381 27.367 28.738 0.017 0.000 0.493 36 Q HN 1.604 nan 8.270 nan 0.000 1.104 37 L N 1.580 122.816 121.223 0.022 0.000 2.704 37 L HA 0.369 4.709 4.340 0.000 0.000 0.279 37 L C 0.913 177.792 176.870 0.014 0.000 1.147 37 L CA 0.940 55.796 54.840 0.027 0.000 0.994 37 L CB 0.196 42.273 42.059 0.030 0.000 1.332 37 L HN 0.429 nan 8.230 nan 0.000 0.471 38 A N 4.107 126.934 122.820 0.012 0.000 2.115 38 A HA 0.090 4.410 4.320 0.000 0.000 0.211 38 A C 1.165 178.735 177.584 -0.023 0.000 1.169 38 A CA 0.186 52.219 52.037 -0.007 0.000 0.787 38 A CB 0.172 19.169 19.000 -0.004 0.000 0.858 38 A HN 0.792 nan 8.150 nan 0.000 0.474 39 Q N 0.070 119.882 119.800 0.019 0.000 2.936 39 Q HA 0.142 4.482 4.340 0.000 0.000 0.383 39 Q C -1.899 174.178 176.000 0.129 0.000 1.167 39 Q CA -1.799 54.048 55.803 0.072 0.000 1.038 39 Q CB 0.261 29.092 28.738 0.154 0.000 1.409 39 Q HN 0.344 nan 8.270 nan 0.000 0.448 40 P HA -0.291 nan 4.420 nan 0.000 0.215 40 P C 1.083 178.475 177.300 0.154 0.000 1.163 40 P CA 1.686 64.828 63.100 0.069 0.000 0.894 40 P CB -0.037 31.675 31.700 0.021 0.000 0.791 41 H N -1.084 117.986 119.070 0.001 0.000 2.319 41 H HA -0.198 4.358 4.556 0.000 0.000 0.297 41 H C 2.217 177.543 175.328 -0.003 0.000 1.097 41 H CA 1.236 57.283 56.048 -0.002 0.000 1.285 41 H CB -0.599 29.162 29.762 -0.002 0.000 1.368 41 H HN -0.171 nan 8.280 nan 0.000 0.495 42 R N 1.660 122.284 120.500 0.206 0.000 2.159 42 R HA -0.188 4.152 4.340 0.000 0.000 0.252 42 R C 2.283 178.564 176.300 -0.032 0.000 1.144 42 R CA 1.963 58.024 56.100 -0.065 0.000 0.961 42 R CB -1.129 29.218 30.300 0.078 0.000 0.877 42 R HN 0.395 nan 8.270 nan 0.000 0.444 43 V N 0.741 120.675 119.914 0.033 0.000 2.217 43 V HA -0.371 3.749 4.120 0.000 0.000 0.248 43 V C 2.439 178.528 176.094 -0.010 0.000 1.050 43 V CA 2.523 64.831 62.300 0.013 0.000 1.007 43 V CB -0.657 31.184 31.823 0.030 0.000 0.639 43 V HN 0.427 nan 8.190 nan 0.000 0.452 44 R N -0.494 120.007 120.500 0.003 0.000 2.191 44 R HA -0.336 4.004 4.340 0.000 0.000 0.248 44 R C 2.454 178.731 176.300 -0.038 0.000 1.127 44 R CA 2.599 58.693 56.100 -0.010 0.000 0.943 44 R CB -0.715 29.589 30.300 0.007 0.000 0.891 44 R HN 0.710 nan 8.270 nan 0.000 0.439 45 Q N 0.916 120.673 119.800 -0.072 0.000 1.927 45 Q HA -0.231 4.109 4.340 0.000 0.000 0.210 45 Q C 2.258 178.215 176.000 -0.072 0.000 1.001 45 Q CA 2.043 57.792 55.803 -0.091 0.000 0.862 45 Q CB -0.287 28.359 28.738 -0.153 0.000 0.934 45 Q HN 0.383 nan 8.270 nan 0.000 0.420 46 L N 0.287 121.467 121.223 -0.071 0.000 2.058 46 L HA -0.355 3.985 4.340 0.000 0.000 0.226 46 L C 2.876 179.715 176.870 -0.052 0.000 1.089 46 L CA 2.081 56.887 54.840 -0.058 0.000 0.799 46 L CB -1.007 41.024 42.059 -0.047 0.000 0.900 46 L HN 0.386 nan 8.230 nan 0.000 0.442 47 R N -0.184 120.291 120.500 -0.042 0.000 2.127 47 R HA -0.231 4.109 4.340 0.000 0.000 0.228 47 R C 2.194 178.468 176.300 -0.043 0.000 1.125 47 R CA 1.921 57.999 56.100 -0.037 0.000 0.904 47 R CB -0.866 29.418 30.300 -0.026 0.000 0.831 47 R HN 0.338 nan 8.270 nan 0.000 0.431 48 R N 1.293 121.769 120.500 -0.041 0.000 2.224 48 R HA -0.276 4.064 4.340 0.000 0.000 0.251 48 R C 2.058 178.325 176.300 -0.055 0.000 1.123 48 R CA 2.535 58.609 56.100 -0.043 0.000 0.944 48 R CB -0.420 29.854 30.300 -0.043 0.000 0.910 48 R HN 0.404 nan 8.270 nan 0.000 0.440 49 E N -0.575 119.587 120.200 -0.063 0.000 2.048 49 E HA -0.223 4.127 4.350 0.000 0.000 0.202 49 E C 1.994 178.539 176.600 -0.091 0.000 1.021 49 E CA 2.131 58.485 56.400 -0.077 0.000 0.825 49 E CB -0.132 29.522 29.700 -0.076 0.000 0.756 49 E HN 0.305 nan 8.360 nan 0.000 0.454 50 V N 1.324 121.190 119.914 -0.081 0.000 2.469 50 V HA -0.316 3.804 4.120 0.000 0.000 0.251 50 V C 2.252 178.295 176.094 -0.085 0.000 1.064 50 V CA 1.682 63.930 62.300 -0.087 0.000 1.066 50 V CB -0.950 30.834 31.823 -0.065 0.000 0.667 50 V HN 0.335 nan 8.190 nan 0.000 0.461 51 A N -0.102 122.677 122.820 -0.068 0.000 1.834 51 A HA -0.330 3.990 4.320 0.000 0.000 0.216 51 A C 2.201 179.740 177.584 -0.075 0.000 1.203 51 A CA 2.267 54.270 52.037 -0.058 0.000 0.621 51 A CB -0.694 18.279 19.000 -0.044 0.000 0.841 51 A HN 0.593 nan 8.150 nan 0.000 0.446 52 Q N -0.473 119.278 119.800 -0.083 0.000 2.096 52 Q HA -0.208 4.132 4.340 0.000 0.000 0.208 52 Q C 2.077 177.974 176.000 -0.172 0.000 0.993 52 Q CA 1.650 57.393 55.803 -0.100 0.000 0.862 52 Q CB -0.527 28.154 28.738 -0.094 0.000 0.915 52 Q HN 0.662 nan 8.270 nan 0.000 0.416 53 L N 0.753 121.846 121.223 -0.216 0.000 2.211 53 L HA -0.285 4.055 4.340 0.000 0.000 0.216 53 L C 1.717 178.377 176.870 -0.350 0.000 1.092 53 L CA 0.950 55.576 54.840 -0.356 0.000 0.767 53 L CB -0.360 41.549 42.059 -0.249 0.000 0.894 53 L HN 0.353 nan 8.230 nan 0.000 0.437 54 N N -2.060 116.538 118.700 -0.170 0.000 2.571 54 N HA -0.017 4.723 4.740 0.000 0.000 0.195 54 N C 1.739 177.232 175.510 -0.029 0.000 1.040 54 N CA 1.260 54.266 53.050 -0.074 0.000 0.890 54 N CB -0.322 38.142 38.487 -0.038 0.000 1.233 54 N HN 0.128 nan 8.380 nan 0.000 0.435 55 T N 1.955 116.485 114.554 -0.041 0.000 2.649 55 T HA -0.138 4.212 4.350 0.000 0.000 0.268 55 T C 2.149 176.858 174.700 0.014 0.000 1.036 55 T CA 1.594 63.686 62.100 -0.014 0.000 1.157 55 T CB -0.579 68.274 68.868 -0.026 0.000 0.861 55 T HN -0.054 nan 8.240 nan 0.000 0.445 56 V N 1.586 121.503 119.914 0.004 0.000 2.237 56 V HA -0.170 3.950 4.120 0.000 0.000 0.245 56 V C 2.541 178.758 176.094 0.205 0.000 1.046 56 V CA 1.849 64.197 62.300 0.080 0.000 1.007 56 V CB -0.607 31.248 31.823 0.052 0.000 0.638 56 V HN 0.448 nan 8.190 nan 0.000 0.445 57 K N 0.150 120.743 120.400 0.321 0.000 2.228 57 K HA -0.239 4.081 4.320 0.000 0.000 0.205 57 K C 1.974 178.689 176.600 0.191 0.000 1.045 57 K CA 1.640 58.211 56.287 0.472 0.000 0.931 57 K CB -0.237 32.561 32.500 0.497 0.000 0.727 57 K HN 0.481 nan 8.250 nan 0.000 0.458 58 A N 0.978 123.868 122.820 0.117 0.000 1.970 58 A HA -0.089 4.231 4.320 0.000 0.000 0.216 58 A C 1.603 179.221 177.584 0.056 0.000 1.170 58 A CA 0.967 53.044 52.037 0.067 0.000 0.645 58 A CB -0.195 18.830 19.000 0.042 0.000 0.816 58 A HN 0.439 nan 8.150 nan 0.000 0.447 59 E N 0.285 120.525 120.200 0.067 0.000 2.204 59 E HA -0.140 4.210 4.350 0.000 0.000 0.195 59 E C 1.688 178.313 176.600 0.042 0.000 0.990 59 E CA 0.958 57.388 56.400 0.051 0.000 0.821 59 E CB -0.297 29.438 29.700 0.058 0.000 0.750 59 E HN 0.625 nan 8.360 nan 0.000 0.477 60 L N 0.447 121.700 121.223 0.049 0.000 2.156 60 L HA -0.031 4.309 4.340 0.000 0.000 0.208 60 L C 2.579 179.454 176.870 0.009 0.000 1.095 60 L CA 0.628 55.477 54.840 0.016 0.000 0.770 60 L CB -0.607 41.446 42.059 -0.010 0.000 0.914 60 L HN 0.106 nan 8.230 nan 0.000 0.439 61 A N 0.233 123.066 122.820 0.020 0.000 2.204 61 A HA -0.199 4.121 4.320 0.000 0.000 0.220 61 A C 2.277 179.866 177.584 0.009 0.000 1.165 61 A CA 1.606 53.652 52.037 0.015 0.000 0.671 61 A CB -0.390 18.623 19.000 0.022 0.000 0.792 61 A HN 0.449 nan 8.150 nan 0.000 0.473 62 R N -1.951 118.555 120.500 0.010 0.000 2.517 62 R HA 0.109 4.449 4.340 0.000 0.000 0.265 62 R C -0.470 175.832 176.300 0.004 0.000 0.921 62 R CA -0.132 55.971 56.100 0.007 0.000 1.054 62 R CB 0.478 30.783 30.300 0.009 0.000 1.340 62 R HN 0.058 nan 8.270 nan 0.000 0.551 63 K N 1.059 121.461 120.400 0.004 0.000 2.357 63 K HA 0.334 4.654 4.320 0.000 0.000 0.251 63 K C 0.030 176.626 176.600 -0.007 0.000 1.069 63 K CA -0.263 56.024 56.287 -0.000 0.000 0.994 63 K CB 1.184 33.686 32.500 0.003 0.000 1.411 63 K HN 0.347 nan 8.250 nan 0.000 0.450 64 G N 2.061 110.856 108.800 -0.007 0.000 2.414 64 G HA2 -0.097 3.863 3.960 0.000 0.000 0.191 64 G HA3 -0.097 3.863 3.960 0.000 0.000 0.191 64 G C 0.160 175.054 174.900 -0.010 0.000 1.082 64 G CA 0.201 45.294 45.100 -0.011 0.000 0.785 64 G HN 0.583 nan 8.290 nan 0.000 0.484 65 E N -1.218 118.978 120.200 -0.007 0.000 1.065 65 E HA -0.092 4.258 4.350 0.000 0.000 0.202 65 E C 0.412 177.010 176.600 -0.003 0.000 0.902 65 E CA 0.827 57.224 56.400 -0.005 0.000 0.809 65 E CB -0.944 28.752 29.700 -0.006 0.000 4.927 65 E HN 0.957 nan 8.360 nan 0.000 0.555 66 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 66 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 66 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 66 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 66 Q HN 0.000 nan 8.270 nan 0.000 0.481