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 2g45_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 0.000 176.220 176.300 -0.133 0.000 0.000 1 M CA 0.000 55.246 55.300 -0.089 0.000 0.000 1 M CB 0.000 32.549 32.600 -0.086 0.000 0.000 2 Q N 2.259 121.950 119.800 -0.182 0.000 2.235 2 Q HA 0.885 5.225 4.340 0.000 0.000 0.256 2 Q C -0.884 174.845 176.000 -0.451 0.000 0.951 2 Q CA -0.891 54.734 55.803 -0.298 0.000 0.890 2 Q CB 2.798 31.338 28.738 -0.329 0.000 1.279 2 Q HN 0.695 nan 8.270 nan 0.000 0.444 3 I N -2.314 117.939 120.570 -0.529 0.000 2.969 3 I HA 0.623 4.793 4.170 0.000 0.000 0.307 3 I C -1.305 174.417 176.117 -0.659 0.000 1.149 3 I CA -1.201 59.760 61.300 -0.565 0.000 1.008 3 I CB 1.753 39.576 38.000 -0.296 0.000 1.232 3 I HN 0.396 nan 8.210 nan 0.000 0.435 4 F N 2.470 122.386 119.950 -0.058 0.000 2.507 4 F HA 0.795 5.322 4.527 0.000 0.000 0.327 4 F C -0.240 175.510 175.800 -0.084 0.000 1.068 4 F CA -1.121 56.843 58.000 -0.060 0.000 0.965 4 F CB 2.172 41.141 39.000 -0.051 0.000 1.192 4 F HN 0.122 nan 8.300 nan 0.000 0.476 5 V N 2.119 122.098 119.914 0.109 0.000 2.623 5 V HA 0.302 4.422 4.120 0.000 0.000 0.304 5 V C -0.596 175.491 176.094 -0.011 0.000 1.054 5 V CA -1.274 61.028 62.300 0.004 0.000 0.882 5 V CB 1.881 33.699 31.823 -0.007 0.000 1.002 5 V HN 0.563 nan 8.190 nan 0.000 0.424 6 K N 3.395 123.741 120.400 -0.090 0.000 2.312 6 K HA 0.370 4.690 4.320 0.000 0.000 0.287 6 K C 0.589 177.197 176.600 0.015 0.000 1.062 6 K CA -0.129 56.131 56.287 -0.045 0.000 0.934 6 K CB 1.601 34.061 32.500 -0.067 0.000 1.027 6 K HN 0.955 nan 8.250 nan 0.000 0.478 7 T N -0.628 113.940 114.554 0.023 0.000 2.771 7 T HA 0.194 4.544 4.350 0.000 0.000 0.290 7 T C 1.824 176.547 174.700 0.039 0.000 1.005 7 T CA -0.651 61.466 62.100 0.028 0.000 0.944 7 T CB 0.407 69.287 68.868 0.020 0.000 1.147 7 T HN 0.464 nan 8.240 nan 0.000 0.534 8 L N 0.584 121.826 121.223 0.031 0.000 2.187 8 L HA -0.053 4.287 4.340 0.000 0.000 0.213 8 L C 2.951 179.837 176.870 0.027 0.000 1.100 8 L CA 1.779 56.637 54.840 0.030 0.000 0.765 8 L CB -1.115 40.957 42.059 0.021 0.000 0.904 8 L HN 0.984 nan 8.230 nan 0.000 0.437 9 T N -4.309 110.259 114.554 0.023 0.000 3.081 9 T HA 0.273 4.623 4.350 0.000 0.000 0.250 9 T C 1.438 176.150 174.700 0.022 0.000 1.100 9 T CA 0.500 62.611 62.100 0.019 0.000 1.038 9 T CB 0.710 69.586 68.868 0.013 0.000 0.962 9 T HN 0.479 nan 8.240 nan 0.000 0.516 10 G N 1.342 110.160 108.800 0.030 0.000 2.194 10 G HA2 -0.249 3.711 3.960 0.000 0.000 0.236 10 G HA3 -0.249 3.711 3.960 0.000 0.000 0.236 10 G C 0.011 174.923 174.900 0.019 0.000 0.987 10 G CA 0.143 45.264 45.100 0.034 0.000 0.635 10 G HN 0.836 nan 8.290 nan 0.000 0.520 11 K N 0.818 121.227 120.400 0.014 0.000 2.276 11 K HA 0.478 4.798 4.320 0.000 0.000 0.259 11 K C -0.387 176.216 176.600 0.005 0.000 1.001 11 K CA 0.455 56.746 56.287 0.006 0.000 0.927 11 K CB 0.281 32.786 32.500 0.008 0.000 0.969 11 K HN 0.048 nan 8.250 nan 0.000 0.490 12 T N 4.144 118.698 114.554 -0.001 0.000 2.779 12 T HA 0.386 4.736 4.350 0.000 0.000 0.280 12 T C -0.224 174.503 174.700 0.045 0.000 0.987 12 T CA -0.693 61.411 62.100 0.008 0.000 0.966 12 T CB 0.251 69.094 68.868 -0.042 0.000 0.933 12 T HN 0.547 nan 8.240 nan 0.000 0.442 13 I N 0.074 120.686 120.570 0.071 0.000 2.750 13 I HA 0.797 4.967 4.170 0.000 0.000 0.308 13 I C -0.424 175.772 176.117 0.132 0.000 1.016 13 I CA -0.817 60.529 61.300 0.076 0.000 1.098 13 I CB 2.245 40.268 38.000 0.038 0.000 1.279 13 I HN 0.316 nan 8.210 nan 0.000 0.454 14 T N 5.318 119.934 114.554 0.103 0.000 2.829 14 T HA 0.661 5.011 4.350 0.000 0.000 0.280 14 T C -0.354 174.327 174.700 -0.032 0.000 0.999 14 T CA -0.485 61.652 62.100 0.062 0.000 0.983 14 T CB 1.476 70.409 68.868 0.109 0.000 0.968 14 T HN 0.394 nan 8.240 nan 0.000 0.446 15 L N 2.080 123.239 121.223 -0.107 0.000 2.354 15 L HA 0.671 5.011 4.340 0.000 0.000 0.269 15 L C -0.197 176.598 176.870 -0.126 0.000 1.005 15 L CA -1.179 53.602 54.840 -0.097 0.000 0.819 15 L CB 1.964 43.968 42.059 -0.092 0.000 1.311 15 L HN 0.470 nan 8.230 nan 0.000 0.423 16 E N 2.357 122.504 120.200 -0.089 0.000 2.109 16 E HA 0.540 4.890 4.350 0.000 0.000 0.278 16 E C -1.075 175.478 176.600 -0.077 0.000 0.954 16 E CA -0.498 55.851 56.400 -0.085 0.000 0.779 16 E CB 1.291 30.956 29.700 -0.059 0.000 1.093 16 E HN 0.403 nan 8.360 nan 0.000 0.401 17 V N 0.809 120.671 119.914 -0.088 0.000 3.182 17 V HA 0.721 4.841 4.120 0.000 0.000 0.308 17 V C -0.751 175.302 176.094 -0.067 0.000 1.240 17 V CA -0.986 61.270 62.300 -0.074 0.000 1.063 17 V CB 2.137 33.909 31.823 -0.086 0.000 1.076 17 V HN 0.497 nan 8.190 nan 0.000 0.446 18 E N 0.657 120.825 120.200 -0.054 0.000 2.244 18 E HA 0.502 4.852 4.350 0.000 0.000 0.266 18 E C -2.338 174.235 176.600 -0.045 0.000 0.914 18 E CA -2.203 54.170 56.400 -0.045 0.000 0.794 18 E CB 2.048 31.728 29.700 -0.033 0.000 1.210 18 E HN 0.491 nan 8.360 nan 0.000 0.414 19 P HA -0.130 nan 4.420 nan 0.000 0.219 19 P C 0.991 178.277 177.300 -0.024 0.000 1.146 19 P CA 1.283 64.362 63.100 -0.035 0.000 0.808 19 P CB 0.258 31.941 31.700 -0.028 0.000 0.779 20 S N -2.608 113.079 115.700 -0.021 0.000 2.650 20 S HA 0.036 4.506 4.470 0.000 0.000 0.219 20 S C 0.598 175.191 174.600 -0.012 0.000 0.960 20 S CA -0.199 57.992 58.200 -0.014 0.000 0.925 20 S CB -0.849 62.342 63.200 -0.014 0.000 0.775 20 S HN -0.008 nan 8.310 nan 0.000 0.525 21 D N 3.695 124.084 120.400 -0.017 0.000 2.382 21 D HA 0.226 4.866 4.640 0.000 0.000 0.245 21 D C 0.662 176.961 176.300 -0.001 0.000 1.120 21 D CA 0.436 54.427 54.000 -0.015 0.000 0.890 21 D CB 1.481 42.264 40.800 -0.028 0.000 1.201 21 D HN 0.484 nan 8.370 nan 0.000 0.433 22 T N -0.719 113.838 114.554 0.004 0.000 2.849 22 T HA 0.174 4.524 4.350 0.000 0.000 0.284 22 T C 1.809 176.520 174.700 0.017 0.000 1.004 22 T CA -0.870 61.242 62.100 0.020 0.000 1.021 22 T CB 0.818 69.696 68.868 0.017 0.000 1.013 22 T HN 0.117 nan 8.240 nan 0.000 0.527 23 I N 0.847 121.439 120.570 0.036 0.000 2.286 23 I HA -0.106 4.064 4.170 0.000 0.000 0.248 23 I C 2.362 178.481 176.117 0.003 0.000 1.115 23 I CA 1.348 62.657 61.300 0.015 0.000 1.392 23 I CB -1.615 36.404 38.000 0.032 0.000 1.065 23 I HN 0.741 nan 8.210 nan 0.000 0.418 24 E N 0.991 121.198 120.200 0.010 0.000 2.077 24 E HA -0.186 4.164 4.350 0.000 0.000 0.193 24 E C 1.949 178.547 176.600 -0.003 0.000 0.989 24 E CA 1.113 57.516 56.400 0.004 0.000 0.800 24 E CB -0.242 29.463 29.700 0.008 0.000 0.746 24 E HN 0.435 nan 8.360 nan 0.000 0.452 25 N N 0.098 118.796 118.700 -0.005 0.000 2.120 25 N HA -0.122 4.618 4.740 0.000 0.000 0.188 25 N C 1.816 177.316 175.510 -0.018 0.000 1.024 25 N CA 1.017 54.060 53.050 -0.011 0.000 0.852 25 N CB -0.429 38.050 38.487 -0.013 0.000 1.003 25 N HN 0.033 nan 8.380 nan 0.000 0.424 26 V N 1.530 121.430 119.914 -0.023 0.000 2.343 26 V HA -0.210 3.910 4.120 0.000 0.000 0.247 26 V C 2.124 178.202 176.094 -0.027 0.000 1.051 26 V CA 1.532 63.812 62.300 -0.034 0.000 1.036 26 V CB -0.407 31.389 31.823 -0.046 0.000 0.654 26 V HN 0.314 nan 8.190 nan 0.000 0.451 27 K N 0.261 120.650 120.400 -0.019 0.000 2.097 27 K HA -0.112 4.208 4.320 0.000 0.000 0.206 27 K C 2.298 178.892 176.600 -0.011 0.000 1.049 27 K CA 1.395 57.674 56.287 -0.013 0.000 0.933 27 K CB -0.407 32.089 32.500 -0.008 0.000 0.717 27 K HN 0.486 nan 8.250 nan 0.000 0.442 28 A N 1.900 124.714 122.820 -0.011 0.000 1.902 28 A HA -0.196 4.124 4.320 0.000 0.000 0.217 28 A C 1.845 179.422 177.584 -0.011 0.000 1.181 28 A CA 1.501 53.533 52.037 -0.009 0.000 0.623 28 A CB -0.268 18.727 19.000 -0.009 0.000 0.818 28 A HN 0.191 nan 8.150 nan 0.000 0.443 29 K N -0.479 119.911 120.400 -0.016 0.000 2.147 29 K HA -0.014 4.306 4.320 0.000 0.000 0.205 29 K C 1.705 178.295 176.600 -0.016 0.000 1.049 29 K CA 1.355 57.631 56.287 -0.019 0.000 0.936 29 K CB -0.306 32.177 32.500 -0.028 0.000 0.722 29 K HN 0.539 nan 8.250 nan 0.000 0.446 30 I N 0.967 121.527 120.570 -0.015 0.000 2.353 30 I HA -0.265 3.905 4.170 0.000 0.000 0.248 30 I C 2.760 178.874 176.117 -0.005 0.000 1.119 30 I CA 1.072 62.366 61.300 -0.010 0.000 1.417 30 I CB -0.167 37.827 38.000 -0.010 0.000 1.078 30 I HN 0.269 nan 8.210 nan 0.000 0.421 31 Q N 0.953 120.750 119.800 -0.005 0.000 2.084 31 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 31 Q C 1.625 177.623 176.000 -0.003 0.000 0.978 31 Q CA 1.828 57.629 55.803 -0.003 0.000 0.844 31 Q CB 0.087 28.823 28.738 -0.003 0.000 0.898 31 Q HN 0.415 nan 8.270 nan 0.000 0.426 32 D N 0.087 120.484 120.400 -0.005 0.000 2.144 32 D HA -0.147 4.493 4.640 0.000 0.000 0.199 32 D C 1.671 177.970 176.300 -0.003 0.000 0.984 32 D CA 1.097 55.094 54.000 -0.005 0.000 0.834 32 D CB 0.101 40.896 40.800 -0.007 0.000 0.955 32 D HN 0.236 nan 8.370 nan 0.000 0.465 33 K N 0.093 120.492 120.400 -0.003 0.000 2.099 33 K HA -0.005 4.315 4.320 0.000 0.000 0.203 33 K C 1.895 178.497 176.600 0.003 0.000 1.047 33 K CA 0.577 56.864 56.287 0.000 0.000 0.963 33 K CB 0.067 32.567 32.500 0.001 0.000 0.759 33 K HN 0.030 nan 8.250 nan 0.000 0.451 34 E N -0.576 119.626 120.200 0.003 0.000 2.415 34 E HA 0.044 4.394 4.350 0.000 0.000 0.197 34 E C 0.728 177.330 176.600 0.004 0.000 1.007 34 E CA 0.729 57.131 56.400 0.004 0.000 0.890 34 E CB 0.505 30.209 29.700 0.006 0.000 0.891 34 E HN 0.422 nan 8.360 nan 0.000 0.496 35 G N 0.894 109.695 108.800 0.002 0.000 2.179 35 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 35 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 35 G C 0.289 175.191 174.900 0.002 0.000 0.977 35 G CA 0.301 45.403 45.100 0.002 0.000 0.641 35 G HN 0.393 nan 8.290 nan 0.000 0.533 36 I N 2.403 122.975 120.570 0.003 0.000 2.371 36 I HA 0.433 4.603 4.170 0.000 0.000 0.290 36 I C -1.889 174.230 176.117 0.002 0.000 1.028 36 I CA -2.554 58.748 61.300 0.004 0.000 1.345 36 I CB 1.272 39.275 38.000 0.005 0.000 1.407 36 I HN -0.123 nan 8.210 nan 0.000 0.501 37 P HA 0.115 nan 4.420 nan 0.000 0.266 37 P C -2.232 175.069 177.300 0.002 0.000 1.195 37 P CA -0.866 62.236 63.100 0.002 0.000 0.768 37 P CB 0.151 31.853 31.700 0.002 0.000 0.838 38 P HA -0.219 nan 4.420 nan 0.000 0.216 38 P C 0.761 178.063 177.300 0.003 0.000 1.153 38 P CA 1.633 64.734 63.100 0.001 0.000 0.858 38 P CB -0.278 31.422 31.700 0.000 0.000 0.789 39 D N -1.243 119.159 120.400 0.004 0.000 2.378 39 D HA -0.135 4.505 4.640 0.000 0.000 0.227 39 D C 1.267 177.570 176.300 0.005 0.000 1.012 39 D CA 0.778 54.781 54.000 0.005 0.000 0.905 39 D CB -0.901 39.902 40.800 0.005 0.000 0.895 39 D HN 0.303 nan 8.370 nan 0.000 0.532 40 Q N -0.704 119.099 119.800 0.005 0.000 2.217 40 Q HA 0.160 4.500 4.340 0.000 0.000 0.217 40 Q C 0.101 176.105 176.000 0.007 0.000 0.844 40 Q CA -0.135 55.671 55.803 0.006 0.000 0.957 40 Q CB 0.824 29.565 28.738 0.005 0.000 1.127 40 Q HN 0.354 nan 8.270 nan 0.000 0.503 41 Q N 1.069 120.873 119.800 0.006 0.000 2.222 41 Q HA 0.479 4.819 4.340 0.000 0.000 0.252 41 Q C -0.647 175.357 176.000 0.006 0.000 0.926 41 Q CA -0.266 55.541 55.803 0.006 0.000 0.899 41 Q CB 1.685 30.425 28.738 0.003 0.000 1.250 41 Q HN -0.041 nan 8.270 nan 0.000 0.441 42 R N 2.481 122.986 120.500 0.009 0.000 2.502 42 R HA 0.411 4.751 4.340 0.000 0.000 0.298 42 R C -1.712 174.595 176.300 0.012 0.000 1.018 42 R CA -0.295 55.810 56.100 0.009 0.000 0.899 42 R CB 0.786 31.093 30.300 0.012 0.000 1.181 42 R HN 0.568 nan 8.270 nan 0.000 0.444 43 L N 5.440 126.662 121.223 -0.001 0.000 2.309 43 L HA 0.586 4.926 4.340 0.000 0.000 0.282 43 L C -0.365 176.508 176.870 0.005 0.000 1.036 43 L CA -1.094 53.747 54.840 0.002 0.000 0.806 43 L CB 1.671 43.711 42.059 -0.031 0.000 1.220 43 L HN 0.472 nan 8.230 nan 0.000 0.429 44 I N 2.897 123.506 120.570 0.065 0.000 2.498 44 I HA 0.400 4.570 4.170 0.000 0.000 0.290 44 I C -0.921 175.316 176.117 0.201 0.000 1.032 44 I CA -0.416 60.936 61.300 0.087 0.000 1.073 44 I CB 1.835 39.883 38.000 0.081 0.000 1.251 44 I HN 0.368 nan 8.210 nan 0.000 0.426 45 F N 5.342 125.273 119.950 -0.031 0.000 2.536 45 F HA 0.677 5.204 4.527 -0.000 0.000 0.322 45 F C 0.661 176.479 175.800 0.030 0.000 1.144 45 F CA -0.776 57.227 58.000 0.006 0.000 0.924 45 F CB 1.726 40.688 39.000 -0.064 0.000 1.181 45 F HN 0.743 nan 8.300 nan 0.000 0.438 46 A N 4.065 126.543 122.820 -0.569 0.000 2.640 46 A HA 0.131 4.451 4.320 0.000 0.000 0.300 46 A C 1.723 179.178 177.584 -0.214 0.000 1.499 46 A CA 1.568 53.309 52.037 -0.493 0.000 0.759 46 A CB -2.131 16.418 19.000 -0.751 0.000 1.048 46 A HN 2.716 nan 8.150 nan 0.000 0.450 47 G N -2.893 105.835 108.800 -0.121 0.000 2.220 47 G HA2 0.193 4.153 3.960 0.000 0.000 0.269 47 G HA3 0.193 4.153 3.960 0.000 0.000 0.269 47 G C 0.570 175.450 174.900 -0.032 0.000 0.977 47 G CA 1.957 47.014 45.100 -0.072 0.000 0.634 47 G HN 2.516 nan 8.290 nan 0.000 0.539 48 K N 0.406 120.796 120.400 -0.017 0.000 2.185 48 K HA 0.802 5.122 4.320 0.000 0.000 0.269 48 K C 0.269 176.873 176.600 0.006 0.000 0.987 48 K CA 0.216 56.520 56.287 0.029 0.000 0.865 48 K CB 0.965 33.524 32.500 0.098 0.000 1.090 48 K HN 0.711 nan 8.250 nan 0.000 0.450 49 Q N 2.260 122.066 119.800 0.010 0.000 2.313 49 Q HA 0.285 4.625 4.340 0.000 0.000 0.266 49 Q C -0.688 175.265 176.000 -0.078 0.000 0.989 49 Q CA -0.254 55.539 55.803 -0.017 0.000 0.890 49 Q CB 0.331 29.075 28.738 0.011 0.000 1.200 49 Q HN 0.668 nan 8.270 nan 0.000 0.396 50 L N 3.811 124.923 121.223 -0.185 0.000 2.349 50 L HA 0.314 4.654 4.340 0.000 0.000 0.275 50 L C 0.163 177.001 176.870 -0.053 0.000 1.115 50 L CA -0.454 54.172 54.840 -0.356 0.000 0.820 50 L CB 0.826 42.629 42.059 -0.427 0.000 1.135 50 L HN 0.588 nan 8.230 nan 0.000 0.445 51 E N 1.805 122.082 120.200 0.128 0.000 2.191 51 E HA 0.249 4.599 4.350 0.000 0.000 0.274 51 E C -1.029 175.644 176.600 0.121 0.000 0.948 51 E CA -0.824 55.656 56.400 0.133 0.000 0.802 51 E CB 1.763 31.562 29.700 0.165 0.000 1.137 51 E HN 0.396 nan 8.360 nan 0.000 0.397 52 D N 0.259 120.701 120.400 0.070 0.000 2.423 52 D HA 0.250 4.890 4.640 0.000 0.000 0.238 52 D C 1.288 177.624 176.300 0.060 0.000 1.142 52 D CA 1.263 55.295 54.000 0.054 0.000 0.884 52 D CB 0.699 41.520 40.800 0.033 0.000 1.199 52 D HN 0.703 nan 8.370 nan 0.000 0.438 53 G N 1.220 110.050 108.800 0.050 0.000 2.213 53 G HA2 -0.229 3.731 3.960 0.000 0.000 0.236 53 G HA3 -0.229 3.731 3.960 0.000 0.000 0.236 53 G C 0.456 175.382 174.900 0.043 0.000 0.991 53 G CA -0.236 44.888 45.100 0.039 0.000 0.629 53 G HN 0.449 nan 8.290 nan 0.000 0.517 54 R N 0.703 121.252 120.500 0.081 0.000 2.828 54 R HA 0.716 5.056 4.340 0.000 0.000 0.264 54 R C 0.501 176.865 176.300 0.108 0.000 1.022 54 R CA 0.307 56.457 56.100 0.083 0.000 1.021 54 R CB 1.215 31.605 30.300 0.150 0.000 1.163 54 R HN 0.457 nan 8.270 nan 0.000 0.494 55 T N -2.511 112.086 114.554 0.071 0.000 2.948 55 T HA 0.360 4.710 4.350 0.000 0.000 0.285 55 T C 1.713 176.488 174.700 0.126 0.000 1.019 55 T CA -0.897 61.244 62.100 0.068 0.000 1.013 55 T CB 0.833 69.711 68.868 0.017 0.000 1.117 55 T HN 0.403 nan 8.240 nan 0.000 0.533 56 L N 0.962 122.226 121.223 0.069 0.000 2.042 56 L HA -0.113 4.227 4.340 0.000 0.000 0.210 56 L C 3.148 180.053 176.870 0.058 0.000 1.076 56 L CA 1.828 56.698 54.840 0.050 0.000 0.749 56 L CB -0.832 41.198 42.059 -0.049 0.000 0.893 56 L HN 0.950 nan 8.230 nan 0.000 0.432 57 S N -1.211 114.500 115.700 0.017 0.000 2.419 57 S HA -0.197 4.273 4.470 0.000 0.000 0.233 57 S C 1.495 176.091 174.600 -0.006 0.000 1.016 57 S CA 1.258 59.460 58.200 0.004 0.000 0.974 57 S CB -0.448 62.746 63.200 -0.010 0.000 0.786 57 S HN 0.377 nan 8.310 nan 0.000 0.492 58 D N 0.837 121.209 120.400 -0.046 0.000 2.218 58 D HA -0.048 4.592 4.640 0.000 0.000 0.204 58 D C 0.695 176.825 176.300 -0.284 0.000 0.976 58 D CA 1.079 54.956 54.000 -0.204 0.000 0.853 58 D CB -0.265 40.326 40.800 -0.348 0.000 0.939 58 D HN 0.666 nan 8.370 nan 0.000 0.481 59 Y N -0.236 120.088 120.300 0.040 0.000 2.555 59 Y HA 0.203 4.753 4.550 0.000 0.000 0.259 59 Y C 0.574 176.570 175.900 0.160 0.000 1.179 59 Y CA -0.339 57.830 58.100 0.116 0.000 1.230 59 Y CB -0.295 38.256 38.460 0.150 0.000 1.146 59 Y HN -0.118 nan 8.280 nan 0.000 0.526 60 N N 1.022 119.829 118.700 0.178 0.000 2.754 60 N HA -0.219 4.521 4.740 0.000 0.000 0.248 60 N C -0.775 174.805 175.510 0.116 0.000 1.093 60 N CA -0.137 53.001 53.050 0.146 0.000 0.699 60 N CB -0.824 37.772 38.487 0.182 0.000 1.016 60 N HN 0.288 nan 8.380 nan 0.000 0.552 61 I N 1.897 122.431 120.570 -0.060 0.000 2.379 61 I HA 0.045 4.215 4.170 0.000 0.000 0.290 61 I C 0.804 176.824 176.117 -0.161 0.000 1.063 61 I CA 0.286 61.378 61.300 -0.347 0.000 1.351 61 I CB 0.887 38.565 38.000 -0.537 0.000 1.410 61 I HN 0.192 nan 8.210 nan 0.000 0.505 62 Q N 5.039 124.781 119.800 -0.097 0.000 2.576 62 Q HA 0.370 4.710 4.340 0.000 0.000 0.249 62 Q C -0.276 175.684 176.000 -0.068 0.000 1.041 62 Q CA -1.186 54.587 55.803 -0.050 0.000 0.928 62 Q CB 1.357 30.101 28.738 0.009 0.000 1.302 62 Q HN 0.388 nan 8.270 nan 0.000 0.504 63 K N 1.052 121.421 120.400 -0.051 0.000 2.504 63 K HA -0.194 4.126 4.320 0.000 0.000 0.278 63 K C -0.611 175.961 176.600 -0.046 0.000 1.025 63 K CA 0.953 57.200 56.287 -0.067 0.000 1.093 63 K CB 0.041 32.519 32.500 -0.036 0.000 0.873 63 K HN 0.658 nan 8.250 nan 0.000 0.483 64 E N 0.728 120.851 120.200 -0.128 0.000 3.286 64 E HA -0.203 4.147 4.350 0.000 0.000 0.292 64 E C -0.830 175.846 176.600 0.126 0.000 0.928 64 E CA 0.687 57.065 56.400 -0.037 0.000 0.982 64 E CB -1.105 28.705 29.700 0.182 0.000 1.500 64 E HN 0.622 nan 8.360 nan 0.000 0.441 65 S N 0.243 115.953 115.700 0.018 0.000 2.593 65 S HA 0.309 4.779 4.470 0.000 0.000 0.269 65 S C 0.274 174.961 174.600 0.144 0.000 1.334 65 S CA -0.119 58.145 58.200 0.108 0.000 1.015 65 S CB 1.431 64.583 63.200 -0.080 0.000 0.912 65 S HN 0.140 nan 8.310 nan 0.000 0.541 66 T N 2.970 117.677 114.554 0.255 0.000 2.792 66 T HA 0.515 4.865 4.350 0.000 0.000 0.280 66 T C -0.328 174.456 174.700 0.141 0.000 0.990 66 T CA -0.475 61.736 62.100 0.185 0.000 0.960 66 T CB 0.342 69.290 68.868 0.132 0.000 0.939 66 T HN 0.322 nan 8.240 nan 0.000 0.439 67 L N 2.827 124.055 121.223 0.009 0.000 2.332 67 L HA 0.592 4.932 4.340 0.000 0.000 0.269 67 L C 0.131 176.892 176.870 -0.183 0.000 1.016 67 L CA -1.216 53.641 54.840 0.029 0.000 0.809 67 L CB 1.095 43.149 42.059 -0.008 0.000 1.280 67 L HN 0.526 nan 8.230 nan 0.000 0.447 68 H N 1.855 120.975 119.070 0.085 0.000 2.505 68 H HA 0.349 4.905 4.556 0.000 0.000 0.338 68 H C -1.068 174.278 175.328 0.030 0.000 1.057 68 H CA -0.722 55.357 56.048 0.052 0.000 1.202 68 H CB 2.700 32.487 29.762 0.042 0.000 1.466 68 H HN 0.219 nan 8.280 nan 0.000 0.499 69 L N 5.336 126.622 121.223 0.104 0.000 2.264 69 L HA 0.364 4.704 4.340 0.000 0.000 0.289 69 L C -0.405 176.504 176.870 0.066 0.000 1.044 69 L CA -0.442 54.436 54.840 0.064 0.000 0.807 69 L CB 0.610 42.689 42.059 0.034 0.000 1.192 69 L HN 0.423 nan 8.230 nan 0.000 0.425 70 V N 2.654 122.597 119.914 0.049 0.000 3.141 70 V HA 0.573 4.693 4.120 0.000 0.000 0.312 70 V C -0.174 175.934 176.094 0.023 0.000 1.157 70 V CA -1.230 61.091 62.300 0.036 0.000 1.041 70 V CB 1.734 33.576 31.823 0.031 0.000 1.071 70 V HN 0.670 nan 8.190 nan 0.000 0.441 71 L N 2.137 123.370 121.223 0.017 0.000 2.416 71 L HA 0.447 4.787 4.340 0.000 0.000 0.272 71 L C 0.756 177.632 176.870 0.011 0.000 1.161 71 L CA -0.098 54.750 54.840 0.013 0.000 0.845 71 L CB 0.609 42.674 42.059 0.010 0.000 1.119 71 L HN 0.794 nan 8.230 nan 0.000 0.464 72 R N 4.527 125.033 120.500 0.010 0.000 2.216 72 R HA 0.416 4.756 4.340 0.000 0.000 0.332 72 R C -0.852 175.453 176.300 0.007 0.000 1.056 72 R CA -0.557 55.548 56.100 0.009 0.000 0.901 72 R CB 0.433 30.738 30.300 0.008 0.000 1.039 72 R HN 0.575 nan 8.270 nan 0.000 0.456 73 L N 5.670 126.897 121.223 0.007 0.000 2.395 73 L HA 0.509 4.849 4.340 0.000 0.000 0.269 73 L C 0.377 177.251 176.870 0.006 0.000 1.133 73 L CA -0.506 54.338 54.840 0.006 0.000 0.812 73 L CB 0.864 42.926 42.059 0.005 0.000 1.125 73 L HN 0.734 nan 8.230 nan 0.000 0.452 74 R N 0.940 121.443 120.500 0.005 0.000 2.663 74 R HA 0.556 4.896 4.340 0.000 0.000 0.267 74 R C -0.539 175.764 176.300 0.004 0.000 1.038 74 R CA -0.791 55.312 56.100 0.005 0.000 0.886 74 R CB 0.979 31.283 30.300 0.006 0.000 1.249 74 R HN 0.597 nan 8.270 nan 0.000 0.463 75 G N 0.030 108.833 108.800 0.004 0.000 2.588 75 G HA2 0.501 4.461 3.960 0.000 0.000 0.278 75 G HA3 0.501 4.461 3.960 0.000 0.000 0.278 75 G C 0.337 175.239 174.900 0.004 0.000 1.307 75 G CA -0.030 45.072 45.100 0.004 0.000 1.016 75 G HN 1.113 nan 8.290 nan 0.000 0.503 76 G N 0.000 108.802 108.800 0.003 0.000 5.446 76 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925