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 1lj0_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSDPAVTYYR LEEVAKRNTS EETWMVLHGR VYDLTRFLSE HPGGEEVLRE DATA SEQUENCE QAGADATESF EDVGHSPDAR EMSKQYYIGD VHPNDLKPK 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 0.244 -1 G HA3 0.000 3.882 3.960 -0.130 0.000 0.244 -1 G C 0.000 174.848 174.900 -0.087 0.000 0.946 -1 G CA 0.000 45.061 45.100 -0.064 0.000 0.502 0 S N -0.612 115.032 115.700 -0.093 0.000 4.400 0 S HA 0.715 5.107 4.470 -0.130 0.000 0.209 0 S C -0.891 173.726 174.600 0.027 0.000 1.056 0 S CA -0.199 57.954 58.200 -0.078 0.000 1.814 0 S CB 1.348 64.412 63.200 -0.227 0.000 0.808 0 S HN 0.615 nan 8.310 nan 0.000 0.749 1 D N 2.310 122.792 120.400 0.137 0.000 2.440 1 D HA 0.418 4.980 4.640 -0.130 0.000 0.239 1 D C -1.841 174.524 176.300 0.108 0.000 1.084 1 D CA -2.214 51.853 54.000 0.111 0.000 0.843 1 D CB 1.823 42.687 40.800 0.106 0.000 1.097 1 D HN 0.153 nan 8.370 nan 0.000 0.531 2 P HA -0.044 nan 4.420 nan 0.000 0.231 2 P C 0.796 178.083 177.300 -0.021 0.000 1.158 2 P CA 0.306 63.416 63.100 0.016 0.000 0.763 2 P CB 0.360 32.062 31.700 0.004 0.000 0.805 3 A N -0.290 122.513 122.820 -0.028 0.000 2.169 3 A HA 0.167 4.409 4.320 -0.130 0.000 0.212 3 A C 1.037 178.551 177.584 -0.118 0.000 1.153 3 A CA 0.419 52.420 52.037 -0.059 0.000 0.756 3 A CB -0.232 18.744 19.000 -0.039 0.000 0.813 3 A HN 0.099 nan 8.150 nan 0.000 0.471 4 V N 0.778 120.604 119.914 -0.146 0.000 2.417 4 V HA 0.330 4.372 4.120 -0.130 0.000 0.291 4 V C -0.018 175.833 176.094 -0.405 0.000 1.024 4 V CA -0.535 61.564 62.300 -0.335 0.000 0.861 4 V CB 1.352 32.860 31.823 -0.525 0.000 0.985 4 V HN 0.201 nan 8.190 nan 0.000 0.436 5 T N 4.738 119.025 114.554 -0.446 0.000 2.856 5 T HA 0.548 4.820 4.350 -0.130 0.000 0.292 5 T C -0.752 173.569 174.700 -0.632 0.000 0.980 5 T CA 0.194 62.032 62.100 -0.436 0.000 1.091 5 T CB 0.304 68.903 68.868 -0.449 0.000 0.936 5 T HN 0.449 nan 8.240 nan 0.000 0.503 6 Y N 1.388 121.454 120.300 -0.389 0.000 2.487 6 Y HA 0.567 5.035 4.550 -0.137 0.000 0.337 6 Y C -0.556 175.114 175.900 -0.384 0.000 1.076 6 Y CA -0.889 57.060 58.100 -0.251 0.000 1.115 6 Y CB 1.366 39.782 38.460 -0.074 0.000 1.235 6 Y HN 0.559 nan 8.280 nan 0.000 0.468 7 Y N 0.754 121.194 120.300 0.234 0.000 2.442 7 Y HA 0.541 5.001 4.550 -0.150 0.000 0.344 7 Y C -0.226 175.806 175.900 0.220 0.000 0.976 7 Y CA -1.410 56.809 58.100 0.197 0.000 1.040 7 Y CB 1.647 40.187 38.460 0.133 0.000 1.228 7 Y HN 0.357 nan 8.280 nan 0.000 0.451 8 R N 2.600 123.281 120.500 0.303 0.000 2.410 8 R HA 0.326 4.588 4.340 -0.130 0.000 0.288 8 R C 0.767 177.179 176.300 0.188 0.000 1.051 8 R CA -0.511 55.690 56.100 0.168 0.000 1.021 8 R CB 0.929 31.238 30.300 0.015 0.000 1.032 8 R HN 0.810 nan 8.270 nan 0.000 0.481 9 L N 1.709 123.018 121.223 0.144 0.000 2.187 9 L HA -0.218 4.044 4.340 -0.130 0.000 0.213 9 L C 2.405 179.331 176.870 0.093 0.000 1.100 9 L CA 1.337 56.252 54.840 0.125 0.000 0.765 9 L CB -0.354 41.762 42.059 0.095 0.000 0.904 9 L HN 0.765 nan 8.230 nan 0.000 0.437 10 E N 0.200 120.442 120.200 0.070 0.000 2.085 10 E HA -0.249 4.023 4.350 -0.130 0.000 0.194 10 E C 1.958 178.585 176.600 0.045 0.000 0.994 10 E CA 1.209 57.634 56.400 0.041 0.000 0.801 10 E CB 0.209 29.922 29.700 0.022 0.000 0.743 10 E HN 0.387 nan 8.360 nan 0.000 0.453 11 E N 0.012 120.269 120.200 0.095 0.000 2.112 11 E HA -0.082 4.190 4.350 -0.130 0.000 0.190 11 E C 2.255 178.886 176.600 0.051 0.000 0.979 11 E CA 0.610 57.066 56.400 0.093 0.000 0.814 11 E CB -0.023 29.812 29.700 0.225 0.000 0.762 11 E HN 0.187 nan 8.360 nan 0.000 0.460 12 V N 1.735 121.756 119.914 0.180 0.000 2.343 12 V HA -0.239 3.803 4.120 -0.130 0.000 0.247 12 V C 2.429 178.539 176.094 0.026 0.000 1.051 12 V CA 1.745 64.174 62.300 0.216 0.000 1.036 12 V CB -0.899 31.083 31.823 0.265 0.000 0.654 12 V HN 0.223 nan 8.190 nan 0.000 0.451 13 A N -0.332 122.499 122.820 0.018 0.000 2.076 13 A HA -0.241 4.001 4.320 -0.130 0.000 0.220 13 A C 2.228 179.767 177.584 -0.076 0.000 1.160 13 A CA 1.829 53.856 52.037 -0.016 0.000 0.653 13 A CB -0.433 18.567 19.000 0.000 0.000 0.801 13 A HN 0.588 nan 8.150 nan 0.000 0.455 14 K N -1.002 119.321 120.400 -0.129 0.000 2.366 14 K HA 0.023 4.265 4.320 -0.130 0.000 0.198 14 K C 0.229 176.674 176.600 -0.258 0.000 1.044 14 K CA 0.409 56.594 56.287 -0.171 0.000 0.973 14 K CB 0.116 32.514 32.500 -0.170 0.000 0.767 14 K HN 0.129 nan 8.250 nan 0.000 0.475 15 R N 2.224 122.495 120.500 -0.382 0.000 3.657 15 R HA 0.046 4.308 4.340 -0.130 0.000 0.220 15 R C -0.124 176.040 176.300 -0.227 0.000 1.548 15 R CA -0.061 55.751 56.100 -0.480 0.000 1.465 15 R CB -0.390 29.275 30.300 -1.058 0.000 1.330 15 R HN 0.227 nan 8.270 nan 0.000 0.707 16 N N -1.134 117.476 118.700 -0.150 0.000 2.351 16 N HA 0.003 4.665 4.740 -0.130 0.000 0.254 16 N C -0.600 174.873 175.510 -0.062 0.000 1.241 16 N CA -0.333 52.670 53.050 -0.079 0.000 0.883 16 N CB 0.634 39.087 38.487 -0.058 0.000 1.202 16 N HN 0.258 nan 8.380 nan 0.000 0.512 17 T N -3.734 110.777 114.554 -0.073 0.000 2.888 17 T HA 0.390 4.662 4.350 -0.130 0.000 0.288 17 T C 1.064 175.740 174.700 -0.040 0.000 1.063 17 T CA -0.079 61.991 62.100 -0.050 0.000 1.010 17 T CB 1.217 70.053 68.868 -0.053 0.000 1.214 17 T HN 0.006 nan 8.240 nan 0.000 0.533 18 S N -0.189 115.495 115.700 -0.027 0.000 2.442 18 S HA -0.091 4.301 4.470 -0.130 0.000 0.236 18 S C 1.454 176.046 174.600 -0.013 0.000 1.007 18 S CA 0.546 58.736 58.200 -0.017 0.000 0.965 18 S CB -0.576 62.616 63.200 -0.014 0.000 0.773 18 S HN 0.696 nan 8.310 nan 0.000 0.504 19 E N 1.399 121.586 120.200 -0.023 0.000 2.150 19 E HA 0.079 4.351 4.350 -0.130 0.000 0.193 19 E C 0.610 177.199 176.600 -0.018 0.000 0.985 19 E CA 0.808 57.197 56.400 -0.018 0.000 0.814 19 E CB 0.028 29.710 29.700 -0.029 0.000 0.752 19 E HN 0.844 nan 8.360 nan 0.000 0.466 20 E N -0.214 119.958 120.200 -0.047 0.000 2.428 20 E HA 0.161 4.433 4.350 -0.130 0.000 0.307 20 E C -1.566 174.970 176.600 -0.108 0.000 0.902 20 E CA -0.063 56.302 56.400 -0.059 0.000 0.799 20 E CB 1.111 30.733 29.700 -0.130 0.000 1.351 20 E HN -0.216 nan 8.360 nan 0.000 0.392 21 T N 4.033 118.595 114.554 0.013 0.000 2.809 21 T HA 0.471 4.743 4.350 -0.130 0.000 0.284 21 T C -1.219 173.631 174.700 0.250 0.000 0.992 21 T CA -0.510 61.614 62.100 0.039 0.000 0.957 21 T CB 0.369 69.261 68.868 0.039 0.000 0.942 21 T HN 0.260 nan 8.240 nan 0.000 0.439 22 W N 2.820 124.094 121.300 -0.044 0.000 2.719 22 W HA 0.808 5.376 4.660 -0.153 0.000 0.352 22 W C -0.108 176.390 176.519 -0.034 0.000 1.085 22 W CA -1.630 55.682 57.345 -0.055 0.000 1.187 22 W CB 1.404 30.795 29.460 -0.116 0.000 1.417 22 W HN 0.451 nan 8.180 nan 0.000 0.557 23 M N 1.212 120.949 119.600 0.229 0.000 2.465 23 M HA 0.551 4.953 4.480 -0.130 0.000 0.284 23 M C -2.076 174.304 176.300 0.133 0.000 1.212 23 M CA -0.612 54.767 55.300 0.131 0.000 0.910 23 M CB 1.944 34.579 32.600 0.059 0.000 1.725 23 M HN 0.038 nan 8.290 nan 0.000 0.477 24 V N 4.712 124.678 119.914 0.087 0.000 2.472 24 V HA 0.595 4.637 4.120 -0.130 0.000 0.290 24 V C -0.826 175.278 176.094 0.016 0.000 1.037 24 V CA -0.509 61.845 62.300 0.089 0.000 0.908 24 V CB 1.737 33.603 31.823 0.071 0.000 0.985 24 V HN 0.732 nan 8.190 nan 0.000 0.454 25 L N 4.979 126.232 121.223 0.050 0.000 2.439 25 L HA 0.582 4.844 4.340 -0.130 0.000 0.270 25 L C -0.112 176.750 176.870 -0.013 0.000 0.972 25 L CA -0.848 53.896 54.840 -0.160 0.000 0.836 25 L CB 1.534 43.317 42.059 -0.460 0.000 1.255 25 L HN 0.713 nan 8.230 nan 0.000 0.404 26 H N 2.553 121.612 119.070 -0.018 0.000 2.604 26 H HA -0.200 4.278 4.556 -0.130 0.000 0.321 26 H C 1.305 176.645 175.328 0.020 0.000 1.132 26 H CA 1.005 57.055 56.048 0.002 0.000 1.129 26 H CB -0.829 28.921 29.762 -0.021 0.000 1.526 26 H HN 1.114 nan 8.280 nan 0.000 0.415 27 G N 0.047 108.907 108.800 0.101 0.000 2.168 27 G HA2 -0.347 3.535 3.960 -0.130 0.000 0.263 27 G HA3 -0.347 3.535 3.960 -0.130 0.000 0.263 27 G C 0.366 175.321 174.900 0.091 0.000 0.977 27 G CA 0.709 45.868 45.100 0.099 0.000 0.659 27 G HN 0.622 nan 8.290 nan 0.000 0.533 28 R N -0.991 119.562 120.500 0.088 0.000 2.803 28 R HA 0.641 4.903 4.340 -0.130 0.000 0.276 28 R C -0.456 175.823 176.300 -0.034 0.000 0.978 28 R CA -0.877 55.235 56.100 0.019 0.000 0.939 28 R CB 2.409 32.620 30.300 -0.147 0.000 1.179 28 R HN 0.064 nan 8.270 nan 0.000 0.472 29 V N 2.796 122.604 119.914 -0.177 0.000 2.472 29 V HA 0.374 4.416 4.120 -0.130 0.000 0.290 29 V C -1.033 174.709 176.094 -0.586 0.000 1.037 29 V CA -0.515 61.609 62.300 -0.292 0.000 0.908 29 V CB 0.987 32.532 31.823 -0.462 0.000 0.985 29 V HN 0.571 nan 8.190 nan 0.000 0.454 30 Y N 1.505 121.696 120.300 -0.183 0.000 2.391 30 Y HA 0.425 4.897 4.550 -0.129 0.000 0.341 30 Y C -0.051 175.743 175.900 -0.176 0.000 0.965 30 Y CA -1.100 56.923 58.100 -0.129 0.000 1.067 30 Y CB 1.692 40.108 38.460 -0.074 0.000 1.199 30 Y HN 0.582 nan 8.280 nan 0.000 0.450 31 D N 3.929 124.306 120.400 -0.039 0.000 2.428 31 D HA 0.210 4.772 4.640 -0.130 0.000 0.221 31 D C 0.025 176.401 176.300 0.125 0.000 1.123 31 D CA 0.061 54.081 54.000 0.033 0.000 0.869 31 D CB 0.689 41.480 40.800 -0.015 0.000 1.032 31 D HN 0.662 nan 8.370 nan 0.000 0.506 32 L N 2.871 124.144 121.223 0.084 0.000 2.611 32 L HA 0.042 4.304 4.340 -0.130 0.000 0.229 32 L C 1.965 178.834 176.870 -0.003 0.000 1.137 32 L CA -0.039 54.757 54.840 -0.074 0.000 0.901 32 L CB -0.161 41.894 42.059 -0.007 0.000 1.098 32 L HN 0.295 nan 8.230 nan 0.000 0.456 33 T N 0.054 114.658 114.554 0.084 0.000 2.653 33 T HA -0.241 4.031 4.350 -0.130 0.000 0.268 33 T C 1.983 176.715 174.700 0.054 0.000 1.035 33 T CA 1.634 63.779 62.100 0.075 0.000 1.154 33 T CB -0.151 68.781 68.868 0.107 0.000 0.862 33 T HN 0.399 nan 8.240 nan 0.000 0.441 34 R N -0.546 120.006 120.500 0.086 0.000 2.240 34 R HA 0.189 4.451 4.340 -0.130 0.000 0.203 34 R C 1.886 178.240 176.300 0.089 0.000 1.011 34 R CA 0.276 56.443 56.100 0.110 0.000 1.007 34 R CB -0.202 30.216 30.300 0.197 0.000 0.911 34 R HN 0.336 nan 8.270 nan 0.000 0.468 35 F N 1.380 121.191 119.950 -0.232 0.000 2.456 35 F HA 0.055 4.504 4.527 -0.131 0.000 0.298 35 F C 1.585 177.313 175.800 -0.120 0.000 1.104 35 F CA 0.583 58.403 58.000 -0.299 0.000 1.435 35 F CB 0.014 38.534 39.000 -0.799 0.000 1.078 35 F HN -0.124 nan 8.300 nan 0.000 0.546 36 L N -0.454 120.632 121.223 -0.228 0.000 1.997 36 L HA -0.340 3.922 4.340 -0.130 0.000 0.216 36 L C 2.517 179.227 176.870 -0.267 0.000 1.074 36 L CA 1.945 56.635 54.840 -0.249 0.000 0.763 36 L CB -1.326 40.672 42.059 -0.102 0.000 0.890 36 L HN 0.075 nan 8.230 nan 0.000 0.434 37 S N -0.545 115.052 115.700 -0.173 0.000 2.387 37 S HA -0.163 4.229 4.470 -0.130 0.000 0.230 37 S C 1.566 176.070 174.600 -0.160 0.000 1.035 37 S CA 1.293 59.420 58.200 -0.121 0.000 1.014 37 S CB -0.224 62.941 63.200 -0.059 0.000 0.836 37 S HN 0.424 nan 8.310 nan 0.000 0.466 38 E N 0.572 120.614 120.200 -0.263 0.000 2.479 38 E HA 0.066 4.338 4.350 -0.130 0.000 0.193 38 E C 0.286 176.682 176.600 -0.340 0.000 1.049 38 E CA 0.007 56.272 56.400 -0.224 0.000 0.870 38 E CB -0.332 29.337 29.700 -0.052 0.000 0.944 38 E HN 0.652 nan 8.360 nan 0.000 0.492 39 H N 1.911 120.559 119.070 -0.703 0.000 2.944 39 H HA 0.069 4.548 4.556 -0.128 0.000 0.278 39 H C -1.647 173.585 175.328 -0.159 0.000 1.083 39 H CA -1.744 53.972 56.048 -0.554 0.000 1.479 39 H CB 1.326 30.755 29.762 -0.555 0.000 1.486 39 H HN -0.203 nan 8.280 nan 0.000 0.493 40 P HA -0.109 nan 4.420 nan 0.000 0.218 40 P C 1.262 178.306 177.300 -0.427 0.000 1.146 40 P CA 1.454 64.383 63.100 -0.284 0.000 0.813 40 P CB 0.103 31.715 31.700 -0.147 0.000 0.778 41 G N -1.780 106.460 108.800 -0.934 0.000 3.088 41 G HA2 0.396 4.278 3.960 -0.130 0.000 0.212 41 G HA3 0.396 4.278 3.960 -0.130 0.000 0.212 41 G C 0.577 175.381 174.900 -0.161 0.000 1.173 41 G CA 0.296 45.105 45.100 -0.485 0.000 0.779 41 G HN 0.565 nan 8.290 nan 0.000 0.540 42 G N -0.235 108.493 108.800 -0.121 0.000 2.699 42 G HA2 -0.177 3.705 3.960 -0.130 0.000 0.686 42 G HA3 -0.177 3.705 3.960 -0.130 0.000 0.686 42 G C 0.394 175.402 174.900 0.180 0.000 1.301 42 G CA -0.036 45.090 45.100 0.042 0.000 0.816 42 G HN 0.195 nan 8.290 nan 0.000 0.595 43 E N -0.104 120.132 120.200 0.062 0.000 2.158 43 E HA -0.067 4.205 4.350 -0.130 0.000 0.191 43 E C 2.122 178.742 176.600 0.035 0.000 0.982 43 E CA 1.137 57.555 56.400 0.031 0.000 0.823 43 E CB 0.081 29.776 29.700 -0.009 0.000 0.766 43 E HN 0.516 nan 8.360 nan 0.000 0.468 44 E N 1.180 121.402 120.200 0.038 0.000 2.058 44 E HA -0.174 4.098 4.350 -0.130 0.000 0.194 44 E C 2.222 178.847 176.600 0.042 0.000 0.997 44 E CA 1.572 57.990 56.400 0.030 0.000 0.801 44 E CB -0.255 29.460 29.700 0.024 0.000 0.746 44 E HN 0.210 nan 8.360 nan 0.000 0.450 45 V N -0.843 119.114 119.914 0.073 0.000 2.568 45 V HA -0.207 3.835 4.120 -0.130 0.000 0.253 45 V C 2.238 178.369 176.094 0.061 0.000 1.072 45 V CA 1.757 64.108 62.300 0.084 0.000 1.084 45 V CB -0.707 31.202 31.823 0.143 0.000 0.676 45 V HN 0.220 nan 8.190 nan 0.000 0.469 46 L N -0.711 120.531 121.223 0.031 0.000 2.127 46 L HA 0.051 4.313 4.340 -0.130 0.000 0.203 46 L C 3.046 179.915 176.870 -0.000 0.000 1.080 46 L CA 1.367 56.197 54.840 -0.017 0.000 0.768 46 L CB -0.593 41.415 42.059 -0.085 0.000 0.924 46 L HN 0.164 nan 8.230 nan 0.000 0.444 47 R N 0.529 121.031 120.500 0.003 0.000 2.103 47 R HA -0.204 4.058 4.340 -0.130 0.000 0.242 47 R C 2.153 178.456 176.300 0.006 0.000 1.142 47 R CA 1.727 57.828 56.100 0.001 0.000 0.960 47 R CB -0.313 29.987 30.300 0.001 0.000 0.858 47 R HN 0.468 nan 8.270 nan 0.000 0.439 48 E N 0.276 120.484 120.200 0.015 0.000 2.118 48 E HA -0.223 4.049 4.350 -0.130 0.000 0.195 48 E C 1.197 177.807 176.600 0.017 0.000 0.992 48 E CA 1.063 57.473 56.400 0.017 0.000 0.804 48 E CB 0.023 29.738 29.700 0.024 0.000 0.741 48 E HN 0.465 nan 8.360 nan 0.000 0.458 49 Q N -0.203 119.610 119.800 0.020 0.000 2.175 49 Q HA 0.307 4.569 4.340 -0.130 0.000 0.225 49 Q C -0.491 175.521 176.000 0.020 0.000 0.837 49 Q CA -0.484 55.332 55.803 0.021 0.000 1.032 49 Q CB 1.390 30.145 28.738 0.029 0.000 1.137 49 Q HN 0.066 nan 8.270 nan 0.000 0.483 50 A N 0.141 122.969 122.820 0.013 0.000 2.511 50 A HA 0.406 4.648 4.320 -0.130 0.000 0.242 50 A C 1.338 178.931 177.584 0.015 0.000 1.069 50 A CA 1.018 53.064 52.037 0.015 0.000 0.763 50 A CB -0.233 18.767 19.000 0.000 0.000 1.001 50 A HN 0.599 nan 8.150 nan 0.000 0.498 51 G N 0.221 109.043 108.800 0.037 0.000 2.179 51 G HA2 0.148 4.030 3.960 -0.130 0.000 0.260 51 G HA3 0.148 4.030 3.960 -0.130 0.000 0.260 51 G C 0.502 175.432 174.900 0.051 0.000 0.977 51 G CA 0.885 46.005 45.100 0.033 0.000 0.641 51 G HN 2.222 nan 8.290 nan 0.000 0.533 52 A N -0.746 122.103 122.820 0.048 0.000 2.389 52 A HA 0.697 4.939 4.320 -0.130 0.000 0.293 52 A C -0.460 177.150 177.584 0.044 0.000 1.186 52 A CA 0.252 52.315 52.037 0.044 0.000 0.828 52 A CB 1.030 20.047 19.000 0.029 0.000 1.369 52 A HN 0.337 nan 8.150 nan 0.000 0.446 53 D N 0.419 120.839 120.400 0.034 0.000 2.325 53 D HA 0.454 5.016 4.640 -0.130 0.000 0.251 53 D C 0.337 176.637 176.300 0.000 0.000 1.196 53 D CA 0.515 54.525 54.000 0.016 0.000 0.866 53 D CB 1.185 41.994 40.800 0.015 0.000 1.101 53 D HN 0.521 nan 8.370 nan 0.000 0.476 54 A N 3.301 126.109 122.820 -0.019 0.000 2.574 54 A HA 0.153 4.395 4.320 -0.130 0.000 0.283 54 A C 1.694 179.274 177.584 -0.008 0.000 1.270 54 A CA -0.297 51.740 52.037 -0.000 0.000 0.945 54 A CB 0.022 19.033 19.000 0.017 0.000 1.127 54 A HN 0.566 nan 8.150 nan 0.000 0.522 55 T N -0.078 114.423 114.554 -0.088 0.000 2.665 55 T HA -0.225 4.047 4.350 -0.130 0.000 0.268 55 T C 1.764 176.458 174.700 -0.009 0.000 1.035 55 T CA 1.917 63.913 62.100 -0.174 0.000 1.151 55 T CB -0.143 68.510 68.868 -0.358 0.000 0.862 55 T HN 0.688 nan 8.240 nan 0.000 0.438 56 E N 0.537 120.741 120.200 0.008 0.000 2.038 56 E HA -0.141 4.131 4.350 -0.130 0.000 0.195 56 E C 2.465 179.116 176.600 0.085 0.000 1.000 56 E CA 1.412 57.840 56.400 0.047 0.000 0.803 56 E CB -0.071 29.649 29.700 0.034 0.000 0.750 56 E HN 0.395 nan 8.360 nan 0.000 0.448 57 S N 0.198 115.955 115.700 0.095 0.000 2.383 57 S HA -0.132 4.260 4.470 -0.130 0.000 0.227 57 S C 1.512 176.223 174.600 0.184 0.000 1.026 57 S CA 0.856 59.125 58.200 0.115 0.000 0.981 57 S CB -0.371 62.893 63.200 0.107 0.000 0.818 57 S HN 0.341 nan 8.310 nan 0.000 0.472 58 F N 2.722 122.703 119.950 0.053 0.000 2.102 58 F HA -0.109 4.342 4.527 -0.126 0.000 0.298 58 F C 2.307 178.226 175.800 0.199 0.000 1.105 58 F CA 1.429 59.480 58.000 0.086 0.000 1.239 58 F CB -0.120 38.816 39.000 -0.107 0.000 0.991 58 F HN 0.052 nan 8.300 nan 0.000 0.474 59 E N 0.112 120.454 120.200 0.236 0.000 2.107 59 E HA -0.150 4.122 4.350 -0.130 0.000 0.191 59 E C 1.879 178.511 176.600 0.052 0.000 0.982 59 E CA 1.106 57.592 56.400 0.142 0.000 0.809 59 E CB -0.536 29.291 29.700 0.212 0.000 0.756 59 E HN 0.482 nan 8.360 nan 0.000 0.459 60 D N 0.481 120.916 120.400 0.058 0.000 2.178 60 D HA -0.090 4.472 4.640 -0.130 0.000 0.202 60 D C 1.989 178.279 176.300 -0.017 0.000 0.974 60 D CA 0.440 54.454 54.000 0.024 0.000 0.841 60 D CB 0.059 40.878 40.800 0.032 0.000 0.953 60 D HN -0.009 nan 8.370 nan 0.000 0.478 61 V N 0.148 120.042 119.914 -0.034 0.000 2.626 61 V HA -0.049 3.993 4.120 -0.130 0.000 0.252 61 V C 1.466 177.430 176.094 -0.215 0.000 1.067 61 V CA 1.353 63.576 62.300 -0.129 0.000 1.081 61 V CB -0.589 31.128 31.823 -0.176 0.000 0.686 61 V HN 0.447 nan 8.190 nan 0.000 0.468 62 G N -0.070 108.620 108.800 -0.183 0.000 2.303 62 G HA2 -0.222 3.660 3.960 -0.130 0.000 0.260 62 G HA3 -0.222 3.660 3.960 -0.130 0.000 0.260 62 G C -0.231 174.521 174.900 -0.247 0.000 1.106 62 G CA -0.103 44.896 45.100 -0.168 0.000 0.900 62 G HN 0.626 nan 8.290 nan 0.000 0.495 63 H N 0.797 119.654 119.070 -0.355 0.000 2.871 63 H HA 0.446 4.925 4.556 -0.128 0.000 0.355 63 H C 1.481 176.723 175.328 -0.144 0.000 1.092 63 H CA 0.990 56.848 56.048 -0.317 0.000 1.420 63 H CB 0.835 30.223 29.762 -0.623 0.000 1.400 63 H HN 0.600 nan 8.280 nan 0.000 0.604 64 S N 2.913 118.629 115.700 0.027 0.000 2.608 64 S HA 0.096 4.488 4.470 -0.130 0.000 0.261 64 S C -1.584 173.058 174.600 0.069 0.000 1.314 64 S CA -1.146 57.074 58.200 0.033 0.000 0.992 64 S CB 1.182 64.397 63.200 0.025 0.000 0.935 64 S HN 0.423 nan 8.310 nan 0.000 0.564 65 P HA -0.074 nan 4.420 nan 0.000 0.216 65 P C 0.753 178.089 177.300 0.060 0.000 1.150 65 P CA 1.208 64.338 63.100 0.051 0.000 0.837 65 P CB -0.051 31.668 31.700 0.031 0.000 0.786 66 D N -0.882 119.554 120.400 0.060 0.000 2.178 66 D HA -0.069 4.493 4.640 -0.130 0.000 0.202 66 D C 1.918 178.276 176.300 0.096 0.000 0.974 66 D CA 1.240 55.280 54.000 0.066 0.000 0.841 66 D CB -0.348 40.488 40.800 0.060 0.000 0.953 66 D HN 0.095 nan 8.370 nan 0.000 0.478 67 A N 1.286 124.186 122.820 0.132 0.000 1.898 67 A HA -0.150 4.092 4.320 -0.130 0.000 0.216 67 A C 2.200 179.882 177.584 0.163 0.000 1.181 67 A CA 0.913 53.066 52.037 0.194 0.000 0.620 67 A CB -0.331 18.850 19.000 0.302 0.000 0.819 67 A HN 0.096 nan 8.150 nan 0.000 0.442 68 R N -0.679 119.922 120.500 0.167 0.000 2.081 68 R HA -0.151 4.111 4.340 -0.130 0.000 0.235 68 R C 2.238 178.558 176.300 0.033 0.000 1.131 68 R CA 1.511 57.686 56.100 0.125 0.000 0.960 68 R CB -0.274 30.102 30.300 0.126 0.000 0.856 68 R HN 0.593 nan 8.270 nan 0.000 0.436 69 E N 1.197 121.419 120.200 0.036 0.000 2.085 69 E HA -0.199 4.073 4.350 -0.130 0.000 0.194 69 E C 1.868 178.464 176.600 -0.007 0.000 0.994 69 E CA 1.394 57.800 56.400 0.011 0.000 0.801 69 E CB -0.140 29.571 29.700 0.018 0.000 0.743 69 E HN 0.214 nan 8.360 nan 0.000 0.453 70 M N 0.081 119.686 119.600 0.009 0.000 2.213 70 M HA -0.165 4.237 4.480 -0.130 0.000 0.263 70 M C 1.995 178.256 176.300 -0.065 0.000 1.062 70 M CA 1.904 57.201 55.300 -0.005 0.000 1.105 70 M CB -0.182 32.456 32.600 0.062 0.000 1.385 70 M HN 0.274 nan 8.290 nan 0.000 0.417 71 S N -0.039 115.607 115.700 -0.090 0.000 2.423 71 S HA -0.127 4.265 4.470 -0.130 0.000 0.231 71 S C 1.638 176.275 174.600 0.061 0.000 1.014 71 S CA 1.010 59.134 58.200 -0.127 0.000 0.965 71 S CB -0.472 62.478 63.200 -0.417 0.000 0.785 71 S HN 0.553 nan 8.310 nan 0.000 0.495 72 K N 1.829 122.241 120.400 0.020 0.000 2.063 72 K HA -0.215 4.027 4.320 -0.130 0.000 0.208 72 K C 2.576 179.183 176.600 0.011 0.000 1.048 72 K CA 1.772 58.101 56.287 0.069 0.000 0.928 72 K CB -0.375 32.127 32.500 0.002 0.000 0.713 72 K HN 0.807 nan 8.250 nan 0.000 0.442 73 Q N -0.212 119.466 119.800 -0.203 0.000 2.364 73 Q HA -0.171 4.092 4.340 -0.130 0.000 0.209 73 Q C 0.789 176.544 176.000 -0.408 0.000 0.977 73 Q CA 1.426 57.010 55.803 -0.365 0.000 0.885 73 Q CB -0.202 28.188 28.738 -0.580 0.000 0.941 73 Q HN 0.435 nan 8.270 nan 0.000 0.464 74 Y N -0.853 119.505 120.300 0.097 0.000 2.457 74 Y HA 0.136 4.607 4.550 -0.132 0.000 0.263 74 Y C 0.213 176.144 175.900 0.051 0.000 1.164 74 Y CA -1.241 56.916 58.100 0.094 0.000 1.274 74 Y CB -0.092 38.434 38.460 0.110 0.000 1.097 74 Y HN 0.147 nan 8.280 nan 0.000 0.523 75 Y N 3.074 123.337 120.300 -0.062 0.000 2.650 75 Y HA 0.102 4.571 4.550 -0.134 0.000 0.331 75 Y C 1.063 176.748 175.900 -0.358 0.000 1.165 75 Y CA -0.980 56.823 58.100 -0.494 0.000 1.473 75 Y CB 0.276 38.507 38.460 -0.382 0.000 1.224 75 Y HN 0.263 nan 8.280 nan 0.000 0.533 76 I N 2.747 122.953 120.570 -0.606 0.000 4.323 76 I HA 0.674 4.766 4.170 -0.130 0.000 0.328 76 I C 0.766 176.545 176.117 -0.563 0.000 1.310 76 I CA 0.345 61.300 61.300 -0.575 0.000 1.186 76 I CB 0.454 38.138 38.000 -0.527 0.000 1.130 76 I HN 0.703 nan 8.210 nan 0.000 0.411 77 G N 0.536 108.962 108.800 -0.624 0.000 2.315 77 G HA2 0.228 4.110 3.960 -0.130 0.000 0.294 77 G HA3 0.228 4.110 3.960 -0.130 0.000 0.294 77 G C -2.354 172.527 174.900 -0.033 0.000 1.300 77 G CA -0.628 44.270 45.100 -0.336 0.000 0.843 77 G HN 0.019 nan 8.290 nan 0.000 0.527 78 D N -0.572 119.760 120.400 -0.114 0.000 2.217 78 D HA 0.543 5.105 4.640 -0.130 0.000 0.248 78 D C 0.411 176.796 176.300 0.142 0.000 1.008 78 D CA -0.279 53.706 54.000 -0.025 0.000 0.914 78 D CB 2.078 42.760 40.800 -0.196 0.000 1.182 78 D HN 0.265 nan 8.370 nan 0.000 0.451 79 V N 1.830 121.865 119.914 0.202 0.000 2.572 79 V HA -0.012 4.030 4.120 -0.130 0.000 0.291 79 V C 0.470 176.784 176.094 0.367 0.000 1.039 79 V CA -0.046 62.417 62.300 0.272 0.000 1.055 79 V CB 0.308 32.247 31.823 0.194 0.000 0.969 79 V HN 0.552 nan 8.190 nan 0.000 0.482 80 H N 8.868 128.104 119.070 0.277 0.000 3.094 80 H HA 0.015 4.600 4.556 0.049 0.000 0.320 80 H C -1.172 174.214 175.328 0.096 0.000 1.000 80 H CA -0.577 55.579 56.048 0.180 0.000 1.413 80 H CB 0.980 30.802 29.762 0.100 0.000 1.405 80 H HN 0.437 nan 8.280 nan 0.000 0.586 81 P HA -0.243 nan 4.420 nan 0.000 0.216 81 P C 0.493 177.832 177.300 0.065 0.000 1.150 81 P CA 1.825 64.892 63.100 -0.055 0.000 0.843 81 P CB 0.193 31.780 31.700 -0.189 0.000 0.787 82 N N -0.278 118.544 118.700 0.203 0.000 2.272 82 N HA -0.133 4.529 4.740 -0.130 0.000 0.185 82 N C 0.899 176.495 175.510 0.143 0.000 1.014 82 N CA 0.868 54.038 53.050 0.198 0.000 0.870 82 N CB -0.304 38.336 38.487 0.255 0.000 0.975 82 N HN 0.172 nan 8.380 nan 0.000 0.433 83 D N 0.251 120.754 120.400 0.171 0.000 2.340 83 D HA 0.108 4.670 4.640 -0.130 0.000 0.220 83 D C 0.502 176.862 176.300 0.100 0.000 1.039 83 D CA 0.237 54.309 54.000 0.120 0.000 0.866 83 D CB 0.325 41.205 40.800 0.132 0.000 0.913 83 D HN 0.225 nan 8.370 nan 0.000 0.523 84 L N 1.007 122.288 121.223 0.097 0.000 2.469 84 L HA 0.213 4.475 4.340 -0.130 0.000 0.253 84 L C 1.044 177.950 176.870 0.061 0.000 1.143 84 L CA -0.959 53.928 54.840 0.079 0.000 0.804 84 L CB 0.548 42.655 42.059 0.080 0.000 1.214 84 L HN -0.135 nan 8.230 nan 0.000 0.476 85 K N 1.179 121.611 120.400 0.054 0.000 2.382 85 K HA 0.123 4.365 4.320 -0.130 0.000 0.275 85 K C -1.957 174.667 176.600 0.039 0.000 1.009 85 K CA -1.065 55.249 56.287 0.044 0.000 0.970 85 K CB 0.540 33.065 32.500 0.042 0.000 0.934 85 K HN 0.341 nan 8.250 nan 0.000 0.479 86 P HA -0.168 nan 4.420 nan 0.000 0.221 86 P C -0.704 176.611 177.300 0.025 0.000 1.150 86 P CA 1.329 64.445 63.100 0.028 0.000 0.800 86 P CB 0.175 31.890 31.700 0.024 0.000 0.787 87 K N 0.000 120.416 120.400 0.027 0.000 2.780 87 K HA 0.000 4.242 4.320 -0.130 0.000 0.191 87 K CA 0.000 56.302 56.287 0.026 0.000 0.838 87 K CB 0.000 32.513 32.500 0.021 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543