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 2atp_1_D DATA FIRST_RESID 1 DATA SEQUENCE LIQTPSSLLV QTNHTAKMSC EVKSISXXXS IYWLRERQDP KDKYFEFLAS DATA SEQUENCE WSSSKGVLYG ESVDKKRNII LESSDSRRPF LSIMNVKPED SDFYFCATVG DATA SEQUENCE SPKMVFGTGT KLTVV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.903 176.870 0.055 0.000 1.165 1 L CA 0.000 54.861 54.840 0.036 0.000 0.813 1 L CB 0.000 42.062 42.059 0.006 0.000 0.961 2 I N 1.807 122.400 120.570 0.039 0.000 2.421 2 I HA 0.289 4.441 4.170 -0.029 0.000 0.291 2 I C 0.279 176.421 176.117 0.042 0.000 1.089 2 I CA 0.483 61.810 61.300 0.045 0.000 1.354 2 I CB 0.661 38.679 38.000 0.030 0.000 1.413 2 I HN 0.544 nan 8.210 nan 0.000 0.513 3 Q N 4.520 124.363 119.800 0.072 0.000 2.256 3 Q HA 0.606 4.928 4.340 -0.029 0.000 0.257 3 Q C -0.992 175.037 176.000 0.048 0.000 0.936 3 Q CA -0.417 55.431 55.803 0.075 0.000 0.903 3 Q CB 1.239 30.060 28.738 0.139 0.000 1.263 3 Q HN 0.675 nan 8.270 nan 0.000 0.440 4 T N 5.508 120.067 114.554 0.008 0.000 2.916 4 T HA 0.498 4.831 4.350 -0.029 0.000 0.298 4 T C -2.654 172.028 174.700 -0.030 0.000 1.031 4 T CA -1.099 60.996 62.100 -0.009 0.000 0.993 4 T CB 1.756 70.611 68.868 -0.020 0.000 1.045 4 T HN 0.518 nan 8.240 nan 0.000 0.454 5 P HA 0.246 nan 4.420 nan 0.000 0.278 5 P C 0.706 178.007 177.300 0.001 0.000 1.258 5 P CA -0.514 62.583 63.100 -0.006 0.000 0.811 5 P CB 0.984 32.676 31.700 -0.015 0.000 1.063 6 S N -0.607 115.102 115.700 0.014 0.000 2.436 6 S HA 0.040 4.492 4.470 -0.029 0.000 0.228 6 S C 0.927 175.520 174.600 -0.012 0.000 1.014 6 S CA 0.438 58.659 58.200 0.036 0.000 0.950 6 S CB -0.354 62.884 63.200 0.063 0.000 0.784 6 S HN 0.585 nan 8.310 nan 0.000 0.504 7 S N -0.249 115.426 115.700 -0.041 0.000 2.546 7 S HA 0.728 5.181 4.470 -0.029 0.000 0.274 7 S C -1.902 172.650 174.600 -0.079 0.000 1.121 7 S CA -0.766 57.380 58.200 -0.091 0.000 0.887 7 S CB 1.645 64.805 63.200 -0.067 0.000 1.094 7 S HN 0.474 nan 8.310 nan 0.000 0.474 8 L N 3.728 124.891 121.223 -0.101 0.000 2.526 8 L HA 0.756 5.078 4.340 -0.029 0.000 0.263 8 L C -2.146 174.676 176.870 -0.081 0.000 0.943 8 L CA -0.499 54.293 54.840 -0.081 0.000 0.859 8 L CB 1.913 43.922 42.059 -0.083 0.000 1.313 8 L HN 0.694 nan 8.230 nan 0.000 0.406 9 L N 6.806 127.990 121.223 -0.066 0.000 2.318 9 L HA 0.818 5.140 4.340 -0.029 0.000 0.277 9 L C -1.000 175.833 176.870 -0.061 0.000 1.008 9 L CA -0.408 54.395 54.840 -0.060 0.000 0.846 9 L CB 1.499 43.526 42.059 -0.053 0.000 1.220 9 L HN 0.511 nan 8.230 nan 0.000 0.423 10 V N 2.484 122.364 119.914 -0.057 0.000 2.960 10 V HA 0.707 4.809 4.120 -0.029 0.000 0.315 10 V C -0.536 175.532 176.094 -0.043 0.000 1.087 10 V CA -0.744 61.520 62.300 -0.060 0.000 0.982 10 V CB 1.747 33.545 31.823 -0.041 0.000 1.039 10 V HN 0.858 nan 8.190 nan 0.000 0.437 11 Q N 0.960 120.721 119.800 -0.066 0.000 2.260 11 Q HA 0.489 4.811 4.340 -0.029 0.000 0.242 11 Q C -0.124 175.964 176.000 0.147 0.000 0.932 11 Q CA -0.572 55.230 55.803 -0.002 0.000 0.891 11 Q CB 0.773 29.466 28.738 -0.075 0.000 1.222 11 Q HN 0.736 nan 8.270 nan 0.000 0.453 12 T N 2.771 117.392 114.554 0.111 0.000 2.939 12 T HA -0.051 4.282 4.350 -0.029 0.000 0.312 12 T C 0.183 174.950 174.700 0.113 0.000 1.064 12 T CA 0.804 62.957 62.100 0.089 0.000 1.136 12 T CB -0.235 68.659 68.868 0.043 0.000 1.035 12 T HN 0.912 nan 8.240 nan 0.000 0.538 13 N N 0.586 119.282 118.700 -0.007 0.000 2.878 13 N HA -0.156 4.566 4.740 -0.029 0.000 0.247 13 N C -0.238 175.062 175.510 -0.350 0.000 1.021 13 N CA 1.142 54.099 53.050 -0.154 0.000 0.873 13 N CB -1.267 37.106 38.487 -0.191 0.000 1.128 13 N HN 0.707 nan 8.380 nan 0.000 0.571 14 H N -1.085 117.961 119.070 -0.040 0.000 2.810 14 H HA 0.533 5.072 4.556 -0.029 0.000 0.316 14 H C 0.048 175.341 175.328 -0.058 0.000 1.426 14 H CA -0.159 55.862 56.048 -0.045 0.000 1.413 14 H CB 1.046 30.782 29.762 -0.042 0.000 1.874 14 H HN -0.119 nan 8.280 nan 0.000 0.737 15 T N 0.927 115.523 114.554 0.070 0.000 2.794 15 T HA 0.466 4.799 4.350 -0.029 0.000 0.280 15 T C -0.103 174.578 174.700 -0.031 0.000 0.987 15 T CA -0.710 61.383 62.100 -0.012 0.000 0.993 15 T CB 1.013 69.864 68.868 -0.030 0.000 0.939 15 T HN 0.595 nan 8.240 nan 0.000 0.449 16 A N 3.761 126.530 122.820 -0.084 0.000 2.280 16 A HA 0.539 4.841 4.320 -0.029 0.000 0.320 16 A C 0.155 177.657 177.584 -0.137 0.000 1.366 16 A CA -0.602 51.364 52.037 -0.118 0.000 0.938 16 A CB 0.214 19.106 19.000 -0.181 0.000 1.157 16 A HN 0.732 nan 8.150 nan 0.000 0.536 17 K N 2.805 123.158 120.400 -0.078 0.000 2.138 17 K HA 0.743 5.045 4.320 -0.029 0.000 0.263 17 K C -0.328 176.259 176.600 -0.022 0.000 0.965 17 K CA -0.399 55.870 56.287 -0.030 0.000 0.868 17 K CB 0.987 33.518 32.500 0.052 0.000 1.083 17 K HN 0.910 nan 8.250 nan 0.000 0.443 18 M N -0.335 119.239 119.600 -0.043 0.000 2.721 18 M HA 0.535 4.998 4.480 -0.029 0.000 0.271 18 M C -1.469 174.670 176.300 -0.267 0.000 1.259 18 M CA -0.721 54.510 55.300 -0.115 0.000 0.835 18 M CB 2.147 34.676 32.600 -0.119 0.000 1.689 18 M HN 0.621 nan 8.290 nan 0.000 0.470 19 S N 0.433 115.956 115.700 -0.296 0.000 2.615 19 S HA 0.889 5.342 4.470 -0.029 0.000 0.269 19 S C -0.988 173.564 174.600 -0.080 0.000 1.161 19 S CA -0.359 57.617 58.200 -0.374 0.000 0.817 19 S CB 1.376 63.684 63.200 -1.486 0.000 1.131 19 S HN 1.752 nan 8.310 nan 0.000 0.467 20 C N -0.358 118.922 119.300 -0.033 0.000 2.888 20 C HA 0.794 5.236 4.460 -0.029 0.000 0.308 20 C C -0.772 174.192 174.990 -0.044 0.000 1.213 20 C CA -0.536 58.466 59.018 -0.027 0.000 1.461 20 C CB 0.709 28.436 27.740 -0.022 0.000 1.934 20 C HN 0.999 nan 8.230 nan 0.000 0.474 21 E N 1.980 122.166 120.200 -0.024 0.000 2.044 21 E HA 0.443 4.776 4.350 -0.029 0.000 0.282 21 E C -0.299 176.298 176.600 -0.006 0.000 1.031 21 E CA -0.219 56.175 56.400 -0.010 0.000 0.824 21 E CB 1.429 31.130 29.700 0.001 0.000 1.076 21 E HN 0.607 nan 8.360 nan 0.000 0.395 22 V N 4.893 124.804 119.914 -0.006 0.000 2.686 22 V HA 0.139 4.242 4.120 -0.029 0.000 0.295 22 V C 0.377 176.475 176.094 0.007 0.000 1.055 22 V CA -0.138 62.159 62.300 -0.004 0.000 1.050 22 V CB 0.860 32.682 31.823 -0.001 0.000 0.984 22 V HN 0.556 nan 8.190 nan 0.000 0.482 23 K N 1.455 121.859 120.400 0.007 0.000 2.371 23 K HA 0.529 4.831 4.320 -0.029 0.000 0.251 23 K C -0.611 175.996 176.600 0.012 0.000 0.934 23 K CA -0.477 55.816 56.287 0.011 0.000 0.798 23 K CB 1.802 34.309 32.500 0.011 0.000 1.204 23 K HN 0.668 nan 8.250 nan 0.000 0.427 24 S N 2.131 117.839 115.700 0.014 0.000 3.634 24 S HA -0.124 4.329 4.470 -0.029 0.000 0.501 24 S C 0.485 175.095 174.600 0.018 0.000 0.789 24 S CA 0.147 58.355 58.200 0.014 0.000 1.378 24 S CB -1.739 61.467 63.200 0.011 0.000 0.896 24 S HN 0.584 nan 8.310 nan 0.000 0.703 25 I N 1.567 122.151 120.570 0.022 0.000 3.112 25 I HA 0.336 4.489 4.170 -0.029 0.000 0.284 25 I C 1.120 177.261 176.117 0.039 0.000 1.227 25 I CA 0.372 61.690 61.300 0.031 0.000 1.369 25 I CB 0.744 38.762 38.000 0.031 0.000 1.376 25 I HN 0.644 nan 8.210 nan 0.000 0.608 31 I N 3.579 124.217 120.570 0.113 0.000 2.433 31 I HA 0.686 4.838 4.170 -0.029 0.000 0.292 31 I C -1.750 174.274 176.117 -0.155 0.000 1.001 31 I CA -0.437 60.863 61.300 0.000 0.000 1.119 31 I CB 0.685 38.681 38.000 -0.006 0.000 1.289 31 I HN 0.614 nan 8.210 nan 0.000 0.438 32 Y N 5.296 125.469 120.300 -0.213 0.000 2.468 32 Y HA 0.609 5.146 4.550 -0.021 0.000 0.342 32 Y C -1.188 174.546 175.900 -0.276 0.000 1.021 32 Y CA -0.336 57.726 58.100 -0.064 0.000 1.079 32 Y CB 1.692 40.167 38.460 0.025 0.000 1.226 32 Y HN 0.503 nan 8.280 nan 0.000 0.460 33 W N 4.284 125.749 121.300 0.276 0.000 2.781 33 W HA 0.715 5.359 4.660 -0.027 0.000 0.333 33 W C -1.626 175.051 176.519 0.263 0.000 1.047 33 W CA -0.600 56.878 57.345 0.222 0.000 1.236 33 W CB 1.435 30.967 29.460 0.120 0.000 1.394 33 W HN 0.067 nan 8.180 nan 0.000 0.466 34 L N 1.911 123.483 121.223 0.583 0.000 2.283 34 L HA 0.698 5.020 4.340 -0.029 0.000 0.259 34 L C -0.405 176.738 176.870 0.454 0.000 1.027 34 L CA -1.583 53.570 54.840 0.523 0.000 0.828 34 L CB 1.291 43.715 42.059 0.608 0.000 1.380 34 L HN 0.540 nan 8.230 nan 0.000 0.425 35 R N 0.324 120.978 120.500 0.256 0.000 2.686 35 R HA 0.446 4.768 4.340 -0.029 0.000 0.286 35 R C -1.020 175.159 176.300 -0.203 0.000 0.969 35 R CA -0.485 55.546 56.100 -0.115 0.000 0.898 35 R CB 2.319 32.471 30.300 -0.247 0.000 1.183 35 R HN 0.824 nan 8.270 nan 0.000 0.456 36 E N 4.194 124.162 120.200 -0.386 0.000 2.113 36 E HA 0.228 4.561 4.350 -0.029 0.000 0.273 36 E C -0.866 175.460 176.600 -0.456 0.000 0.924 36 E CA -0.670 55.339 56.400 -0.650 0.000 0.764 36 E CB 0.862 30.176 29.700 -0.644 0.000 1.104 36 E HN 0.403 nan 8.360 nan 0.000 0.406 37 R N 3.434 123.611 120.500 -0.537 0.000 2.312 37 R HA 0.178 4.500 4.340 -0.029 0.000 0.311 37 R C -0.531 175.504 176.300 -0.442 0.000 1.004 37 R CA -0.719 55.075 56.100 -0.511 0.000 0.902 37 R CB 1.373 31.240 30.300 -0.721 0.000 1.073 37 R HN 0.428 nan 8.270 nan 0.000 0.457 38 Q N 2.031 121.685 119.800 -0.245 0.000 2.363 38 Q HA 0.154 4.477 4.340 -0.029 0.000 0.265 38 Q C -1.350 174.600 176.000 -0.083 0.000 1.032 38 Q CA -0.100 55.617 55.803 -0.142 0.000 0.746 38 Q CB 1.068 29.764 28.738 -0.071 0.000 1.237 38 Q HN 0.374 nan 8.270 nan 0.000 0.475 39 D N 6.371 126.738 120.400 -0.054 0.000 2.772 39 D HA 0.207 4.829 4.640 -0.029 0.000 0.273 39 D C -1.945 174.365 176.300 0.018 0.000 1.233 39 D CA -1.423 52.579 54.000 0.004 0.000 0.984 39 D CB 1.092 41.926 40.800 0.057 0.000 1.000 39 D HN 0.423 nan 8.370 nan 0.000 0.514 40 P HA -0.256 nan 4.420 nan 0.000 0.029 40 P C 0.578 177.890 177.300 0.020 0.000 1.063 40 P CA 1.479 64.587 63.100 0.013 0.000 1.027 40 P CB -0.196 31.513 31.700 0.014 0.000 1.888 41 K N -4.688 115.728 120.400 0.027 0.000 2.948 41 K HA 0.133 4.436 4.320 -0.029 0.000 0.182 41 K C 0.047 176.674 176.600 0.044 0.000 1.750 41 K CA -0.391 55.916 56.287 0.033 0.000 1.390 41 K CB 0.556 33.078 32.500 0.038 0.000 1.986 41 K HN -0.089 nan 8.250 nan 0.000 0.628 42 D N 0.989 121.426 120.400 0.062 0.000 2.350 42 D HA 0.325 4.947 4.640 -0.029 0.000 0.238 42 D C -1.516 174.824 176.300 0.067 0.000 0.989 42 D CA -0.292 53.766 54.000 0.097 0.000 0.921 42 D CB 2.535 43.435 40.800 0.166 0.000 1.297 42 D HN 0.126 nan 8.370 nan 0.000 0.490 43 K N 2.070 122.524 120.400 0.089 0.000 2.535 43 K HA 0.354 4.657 4.320 -0.029 0.000 0.250 43 K C -1.887 174.780 176.600 0.112 0.000 0.948 43 K CA -0.645 55.633 56.287 -0.014 0.000 0.796 43 K CB 1.409 33.903 32.500 -0.010 0.000 1.216 43 K HN 0.476 nan 8.250 nan 0.000 0.432 44 Y N 0.723 121.045 120.300 0.037 0.000 2.552 44 Y HA 0.501 5.032 4.550 -0.031 0.000 0.337 44 Y C -1.586 174.367 175.900 0.088 0.000 1.094 44 Y CA -1.378 56.793 58.100 0.118 0.000 1.028 44 Y CB 0.607 39.126 38.460 0.098 0.000 1.321 44 Y HN 0.308 nan 8.280 nan 0.000 0.456 45 F N 2.259 122.328 119.950 0.199 0.000 2.371 45 F HA 0.504 5.019 4.527 -0.019 0.000 0.329 45 F C 0.314 176.287 175.800 0.288 0.000 1.107 45 F CA 0.011 58.120 58.000 0.181 0.000 1.137 45 F CB 1.392 40.479 39.000 0.145 0.000 1.214 45 F HN 0.714 nan 8.300 nan 0.000 0.536 46 E N 1.812 122.254 120.200 0.403 0.000 2.366 46 E HA 0.331 4.663 4.350 -0.029 0.000 0.278 46 E C -1.812 175.046 176.600 0.430 0.000 0.923 46 E CA -0.988 55.649 56.400 0.395 0.000 0.761 46 E CB 1.603 31.509 29.700 0.344 0.000 1.231 46 E HN 0.369 nan 8.360 nan 0.000 0.443 47 F N 3.329 123.434 119.950 0.259 0.000 2.472 47 F HA 0.229 4.742 4.527 -0.023 0.000 0.364 47 F C -0.071 175.884 175.800 0.258 0.000 1.090 47 F CA -0.550 57.607 58.000 0.262 0.000 1.188 47 F CB 0.931 40.066 39.000 0.227 0.000 1.105 47 F HN 0.658 nan 8.300 nan 0.000 0.536 48 L N 5.076 126.194 121.223 -0.175 0.000 2.187 48 L HA 0.558 4.880 4.340 -0.029 0.000 0.197 48 L C 0.504 177.056 176.870 -0.530 0.000 1.090 48 L CA 1.259 56.004 54.840 -0.159 0.000 0.781 48 L CB -0.409 41.718 42.059 0.114 0.000 0.956 48 L HN 0.737 nan 8.230 nan 0.000 0.463 49 A N -2.144 120.268 122.820 -0.679 0.000 2.586 49 A HA 0.707 5.010 4.320 -0.029 0.000 0.290 49 A C -1.224 176.196 177.584 -0.274 0.000 1.086 49 A CA 0.130 51.774 52.037 -0.655 0.000 0.665 49 A CB 0.974 19.740 19.000 -0.391 0.000 1.279 49 A HN 0.194 nan 8.150 nan 0.000 0.423 50 S N -1.083 114.558 115.700 -0.099 0.000 2.570 50 S HA 0.718 5.171 4.470 -0.029 0.000 0.270 50 S C -1.649 172.939 174.600 -0.020 0.000 1.149 50 S CA -0.365 57.808 58.200 -0.046 0.000 0.837 50 S CB 1.293 64.354 63.200 -0.231 0.000 1.124 50 S HN 1.906 nan 8.310 nan 0.000 0.465 51 W N 2.749 123.927 121.300 -0.203 0.000 2.647 51 W HA 0.660 5.302 4.660 -0.029 0.000 0.328 51 W C -1.199 175.233 176.519 -0.144 0.000 1.018 51 W CA -0.262 57.008 57.345 -0.124 0.000 1.245 51 W CB 1.792 31.230 29.460 -0.037 0.000 1.356 51 W HN 0.938 nan 8.180 nan 0.000 0.443 52 S N 3.791 118.961 115.700 -0.883 0.000 2.605 52 S HA 0.477 4.930 4.470 -0.029 0.000 0.308 52 S C -0.369 173.478 174.600 -1.256 0.000 1.113 52 S CA -0.832 56.848 58.200 -0.866 0.000 1.049 52 S CB 1.564 64.506 63.200 -0.431 0.000 1.001 52 S HN 0.479 nan 8.310 nan 0.000 0.480 53 S N 2.697 117.544 115.700 -1.421 0.000 2.558 53 S HA 0.360 4.812 4.470 -0.029 0.000 0.288 53 S C 0.839 175.181 174.600 -0.432 0.000 1.318 53 S CA 0.753 58.443 58.200 -0.850 0.000 1.056 53 S CB -0.351 62.645 63.200 -0.340 0.000 0.853 53 S HN 2.349 nan 8.310 nan 0.000 0.505 54 S N 2.113 117.651 115.700 -0.270 0.000 3.909 54 S HA -0.118 4.335 4.470 -0.029 0.000 0.326 54 S C 0.052 174.548 174.600 -0.174 0.000 1.083 54 S CA 1.219 59.321 58.200 -0.163 0.000 0.939 54 S CB -2.179 60.948 63.200 -0.121 0.000 0.886 54 S HN 1.015 nan 8.310 nan 0.000 0.496 55 K N -1.080 119.195 120.400 -0.208 0.000 1.461 55 K HA 0.315 4.618 4.320 -0.029 0.000 0.100 55 K C 1.077 177.572 176.600 -0.175 0.000 2.240 55 K CA 0.679 56.865 56.287 -0.168 0.000 0.985 55 K CB -0.290 32.104 32.500 -0.176 0.000 2.432 55 K HN 1.798 nan 8.250 nan 0.000 0.342 56 G N 1.047 109.674 108.800 -0.288 0.000 2.569 56 G HA2 -0.292 3.651 3.960 -0.029 0.000 0.259 56 G HA3 -0.292 3.651 3.960 -0.029 0.000 0.259 56 G C -0.440 174.367 174.900 -0.156 0.000 1.263 56 G CA -0.190 44.799 45.100 -0.185 0.000 0.928 56 G HN 0.113 nan 8.290 nan 0.000 0.572 57 V N 0.943 120.891 119.914 0.056 0.000 2.607 57 V HA 0.631 4.733 4.120 -0.029 0.000 0.289 57 V C 0.821 176.869 176.094 -0.075 0.000 1.053 57 V CA -0.102 62.199 62.300 0.002 0.000 0.996 57 V CB 1.177 32.998 31.823 -0.004 0.000 0.995 57 V HN 0.659 nan 8.190 nan 0.000 0.476 58 L N 4.510 125.645 121.223 -0.146 0.000 2.401 58 L HA 0.586 4.909 4.340 -0.029 0.000 0.266 58 L C -1.304 175.473 176.870 -0.156 0.000 0.991 58 L CA -0.628 54.210 54.840 -0.003 0.000 0.818 58 L CB 2.112 44.262 42.059 0.151 0.000 1.321 58 L HN 0.520 nan 8.230 nan 0.000 0.413 59 Y N -0.026 120.341 120.300 0.113 0.000 2.487 59 Y HA 0.570 5.103 4.550 -0.029 0.000 0.337 59 Y C 0.930 176.885 175.900 0.093 0.000 1.076 59 Y CA -0.667 57.438 58.100 0.008 0.000 1.115 59 Y CB 1.729 40.197 38.460 0.013 0.000 1.235 59 Y HN 0.572 nan 8.280 nan 0.000 0.468 60 G N 1.208 110.075 108.800 0.112 0.000 2.406 60 G HA2 0.046 3.988 3.960 -0.029 0.000 0.251 60 G HA3 0.046 3.988 3.960 -0.029 0.000 0.251 60 G C 0.558 175.604 174.900 0.244 0.000 1.271 60 G CA -0.360 44.905 45.100 0.274 0.000 0.859 60 G HN 0.730 nan 8.290 nan 0.000 0.540 61 E N 1.483 121.831 120.200 0.248 0.000 2.160 61 E HA -0.106 4.227 4.350 -0.029 0.000 0.195 61 E C 1.918 178.599 176.600 0.135 0.000 0.991 61 E CA 0.910 57.410 56.400 0.167 0.000 0.810 61 E CB 0.076 29.862 29.700 0.144 0.000 0.742 61 E HN 0.370 nan 8.360 nan 0.000 0.466 62 S N 0.433 116.226 115.700 0.154 0.000 2.767 62 S HA 0.134 4.586 4.470 -0.029 0.000 0.253 62 S C -0.029 174.644 174.600 0.123 0.000 1.082 62 S CA -0.141 58.137 58.200 0.131 0.000 1.148 62 S CB 0.243 63.532 63.200 0.148 0.000 0.808 62 S HN -0.107 nan 8.310 nan 0.000 0.466 63 V N 2.983 122.963 119.914 0.110 0.000 2.380 63 V HA 0.171 4.274 4.120 -0.029 0.000 0.286 63 V C 0.791 176.915 176.094 0.050 0.000 1.015 63 V CA -0.871 61.482 62.300 0.090 0.000 0.834 63 V CB 1.584 33.472 31.823 0.109 0.000 1.009 63 V HN 0.443 nan 8.190 nan 0.000 0.428 64 D N 4.219 124.642 120.400 0.038 0.000 2.085 64 D HA -0.138 4.484 4.640 -0.029 0.000 0.199 64 D C 0.777 177.067 176.300 -0.016 0.000 0.981 64 D CA 0.876 54.885 54.000 0.014 0.000 0.834 64 D CB 0.419 41.230 40.800 0.019 0.000 0.992 64 D HN 0.449 nan 8.370 nan 0.000 0.457 65 K N 1.011 121.401 120.400 -0.018 0.000 2.758 65 K HA 0.155 4.458 4.320 -0.029 0.000 0.250 65 K C 1.007 177.558 176.600 -0.081 0.000 1.268 65 K CA -0.187 56.073 56.287 -0.046 0.000 1.228 65 K CB 0.560 33.041 32.500 -0.032 0.000 1.715 65 K HN 0.089 nan 8.250 nan 0.000 0.334 66 K N 0.740 121.052 120.400 -0.147 0.000 2.281 66 K HA -0.209 4.094 4.320 -0.029 0.000 0.203 66 K C 1.895 178.276 176.600 -0.366 0.000 1.046 66 K CA 1.198 57.290 56.287 -0.326 0.000 0.938 66 K CB 0.017 32.172 32.500 -0.576 0.000 0.737 66 K HN 0.384 nan 8.250 nan 0.000 0.458 67 R N 0.419 120.784 120.500 -0.225 0.000 2.235 67 R HA -0.008 4.315 4.340 -0.029 0.000 0.213 67 R C 0.779 177.027 176.300 -0.087 0.000 1.059 67 R CA 1.168 57.176 56.100 -0.153 0.000 0.997 67 R CB -0.105 30.129 30.300 -0.110 0.000 0.884 67 R HN 0.060 nan 8.270 nan 0.000 0.462 68 N N 0.394 119.049 118.700 -0.075 0.000 2.336 68 N HA 0.099 4.821 4.740 -0.029 0.000 0.189 68 N C -0.662 174.825 175.510 -0.039 0.000 1.113 68 N CA 0.271 53.289 53.050 -0.053 0.000 0.858 68 N CB 0.429 38.886 38.487 -0.050 0.000 0.970 68 N HN 0.125 nan 8.380 nan 0.000 0.471 69 I N 2.162 122.735 120.570 0.005 0.000 2.310 69 I HA 0.191 4.344 4.170 -0.029 0.000 0.287 69 I C -0.557 175.610 176.117 0.084 0.000 1.073 69 I CA -0.429 60.898 61.300 0.045 0.000 1.216 69 I CB 0.450 38.546 38.000 0.160 0.000 1.415 69 I HN -0.143 nan 8.210 nan 0.000 0.480 70 I N 6.995 127.550 120.570 -0.025 0.000 2.321 70 I HA 0.283 4.436 4.170 -0.029 0.000 0.291 70 I C -0.256 175.812 176.117 -0.082 0.000 0.998 70 I CA -0.761 60.526 61.300 -0.020 0.000 1.227 70 I CB 1.111 39.084 38.000 -0.045 0.000 1.368 70 I HN 0.181 nan 8.210 nan 0.000 0.466 71 L N 7.256 128.456 121.223 -0.039 0.000 2.275 71 L HA 0.395 4.718 4.340 -0.029 0.000 0.288 71 L C 0.309 177.160 176.870 -0.031 0.000 1.046 71 L CA 0.068 54.881 54.840 -0.045 0.000 0.805 71 L CB 0.846 42.920 42.059 0.025 0.000 1.193 71 L HN 0.531 nan 8.230 nan 0.000 0.426 72 E N 1.451 121.647 120.200 -0.007 0.000 2.288 72 E HA 0.485 4.818 4.350 -0.029 0.000 0.268 72 E C -0.269 176.340 176.600 0.014 0.000 0.885 72 E CA -0.722 55.659 56.400 -0.031 0.000 0.767 72 E CB 1.665 31.322 29.700 -0.072 0.000 1.220 72 E HN 0.458 nan 8.360 nan 0.000 0.427 73 S N 0.512 116.174 115.700 -0.063 0.000 3.581 73 S HA -0.195 4.258 4.470 -0.029 0.000 0.354 73 S C 1.046 175.568 174.600 -0.129 0.000 1.059 73 S CA 0.772 58.937 58.200 -0.059 0.000 1.060 73 S CB -1.447 61.803 63.200 0.084 0.000 0.908 73 S HN 0.583 nan 8.310 nan 0.000 0.475 74 S N 1.216 116.712 115.700 -0.341 0.000 2.419 74 S HA -0.123 4.329 4.470 -0.029 0.000 0.233 74 S C 1.072 175.246 174.600 -0.710 0.000 1.016 74 S CA 1.282 59.158 58.200 -0.539 0.000 0.974 74 S CB -0.207 62.411 63.200 -0.970 0.000 0.786 74 S HN 0.947 nan 8.310 nan 0.000 0.492 75 D N 1.256 121.213 120.400 -0.739 0.000 3.139 75 D HA 0.323 4.945 4.640 -0.029 0.000 0.268 75 D C 0.044 176.264 176.300 -0.133 0.000 1.322 75 D CA -0.356 53.399 54.000 -0.407 0.000 0.940 75 D CB -0.189 40.422 40.800 -0.315 0.000 1.050 75 D HN 0.242 nan 8.370 nan 0.000 0.503 76 S N -1.073 114.579 115.700 -0.080 0.000 2.688 76 S HA 0.430 4.883 4.470 -0.029 0.000 0.275 76 S C 0.607 175.215 174.600 0.013 0.000 1.175 76 S CA -1.049 57.142 58.200 -0.015 0.000 0.818 76 S CB 1.643 64.840 63.200 -0.005 0.000 1.157 76 S HN 0.021 nan 8.310 nan 0.000 0.482 77 R N -0.107 120.408 120.500 0.025 0.000 2.280 77 R HA 0.177 4.500 4.340 -0.029 0.000 0.207 77 R C 0.649 176.965 176.300 0.027 0.000 1.043 77 R CA 0.589 56.705 56.100 0.026 0.000 1.006 77 R CB -0.125 30.191 30.300 0.027 0.000 0.885 77 R HN 0.492 nan 8.270 nan 0.000 0.467 78 R N 0.929 121.459 120.500 0.050 0.000 2.644 78 R HA 0.246 4.568 4.340 -0.029 0.000 0.271 78 R C -2.788 173.583 176.300 0.117 0.000 1.687 78 R CA -1.779 54.350 56.100 0.050 0.000 1.655 78 R CB 1.251 31.599 30.300 0.080 0.000 1.285 78 R HN -0.098 nan 8.270 nan 0.000 0.643 79 P HA 0.104 nan 4.420 nan 0.000 0.271 79 P C -0.922 176.594 177.300 0.359 0.000 1.216 79 P CA 0.249 63.497 63.100 0.247 0.000 0.776 79 P CB 0.476 32.312 31.700 0.228 0.000 0.881 80 F N 1.898 121.963 119.950 0.192 0.000 2.507 80 F HA 0.503 5.013 4.527 -0.028 0.000 0.327 80 F C 0.093 175.745 175.800 -0.245 0.000 1.068 80 F CA -0.742 57.279 58.000 0.034 0.000 0.965 80 F CB 1.417 40.390 39.000 -0.045 0.000 1.192 80 F HN 0.059 nan 8.300 nan 0.000 0.476 81 L N 2.339 123.297 121.223 -0.442 0.000 2.385 81 L HA 0.566 4.888 4.340 -0.029 0.000 0.273 81 L C -1.300 175.322 176.870 -0.414 0.000 0.990 81 L CA -0.091 54.252 54.840 -0.828 0.000 0.821 81 L CB 1.675 42.620 42.059 -1.856 0.000 1.279 81 L HN 0.529 nan 8.230 nan 0.000 0.412 82 S N 5.953 121.475 115.700 -0.297 0.000 2.519 82 S HA 0.635 5.087 4.470 -0.029 0.000 0.309 82 S C -0.360 174.121 174.600 -0.199 0.000 1.100 82 S CA -0.393 57.689 58.200 -0.197 0.000 1.059 82 S CB 1.556 64.683 63.200 -0.122 0.000 1.008 82 S HN 0.499 nan 8.310 nan 0.000 0.478 83 I N 4.146 124.592 120.570 -0.206 0.000 2.354 83 I HA 0.325 4.477 4.170 -0.029 0.000 0.286 83 I C -0.112 175.933 176.117 -0.120 0.000 1.007 83 I CA -0.179 61.015 61.300 -0.177 0.000 1.167 83 I CB 0.955 38.803 38.000 -0.254 0.000 1.320 83 I HN 0.396 nan 8.210 nan 0.000 0.458 84 M N 4.536 124.082 119.600 -0.090 0.000 2.359 84 M HA 0.303 4.766 4.480 -0.029 0.000 0.322 84 M C 0.766 177.026 176.300 -0.067 0.000 1.166 84 M CA -0.448 54.808 55.300 -0.074 0.000 1.067 84 M CB 0.498 33.056 32.600 -0.069 0.000 1.523 84 M HN 0.502 nan 8.290 nan 0.000 0.467 85 N N 0.586 119.242 118.700 -0.073 0.000 2.727 85 N HA -0.126 4.597 4.740 -0.029 0.000 0.249 85 N C -0.777 174.704 175.510 -0.048 0.000 1.048 85 N CA 0.427 53.434 53.050 -0.072 0.000 0.714 85 N CB -1.215 37.232 38.487 -0.066 0.000 0.959 85 N HN 0.616 nan 8.380 nan 0.000 0.544 86 V N -2.223 117.669 119.914 -0.037 0.000 3.032 86 V HA 0.306 4.408 4.120 -0.029 0.000 0.307 86 V C 0.876 176.967 176.094 -0.005 0.000 1.097 86 V CA -0.019 62.269 62.300 -0.020 0.000 1.191 86 V CB 1.060 32.871 31.823 -0.020 0.000 0.964 86 V HN 0.101 nan 8.190 nan 0.000 0.494 87 K N 2.933 123.335 120.400 0.003 0.000 2.444 87 K HA 0.502 4.804 4.320 -0.029 0.000 0.252 87 K C -2.234 174.374 176.600 0.013 0.000 0.993 87 K CA -2.271 54.021 56.287 0.008 0.000 0.847 87 K CB 1.570 34.075 32.500 0.008 0.000 1.340 87 K HN 0.274 nan 8.250 nan 0.000 0.446 88 P HA -0.105 nan 4.420 nan 0.000 0.221 88 P C 0.348 177.657 177.300 0.015 0.000 1.145 88 P CA 1.224 64.330 63.100 0.010 0.000 0.795 88 P CB 0.437 32.141 31.700 0.007 0.000 0.775 89 E N -0.644 119.567 120.200 0.018 0.000 2.204 89 E HA -0.146 4.187 4.350 -0.029 0.000 0.194 89 E C 1.459 178.082 176.600 0.038 0.000 0.989 89 E CA 0.899 57.313 56.400 0.023 0.000 0.824 89 E CB -0.877 28.838 29.700 0.024 0.000 0.756 89 E HN 0.327 nan 8.360 nan 0.000 0.477 90 D N 0.313 120.744 120.400 0.052 0.000 2.371 90 D HA -0.002 4.620 4.640 -0.029 0.000 0.221 90 D C -0.129 176.258 176.300 0.145 0.000 0.986 90 D CA 0.334 54.397 54.000 0.104 0.000 0.899 90 D CB 0.066 40.912 40.800 0.075 0.000 0.902 90 D HN 0.015 nan 8.370 nan 0.000 0.530 91 S N 1.531 117.272 115.700 0.070 0.000 2.525 91 S HA 0.151 4.604 4.470 -0.029 0.000 0.285 91 S C 0.071 174.681 174.600 0.017 0.000 1.283 91 S CA 0.179 58.407 58.200 0.046 0.000 1.072 91 S CB 1.087 64.288 63.200 0.002 0.000 0.867 91 S HN 0.163 nan 8.310 nan 0.000 0.492 92 D N -0.134 120.271 120.400 0.008 0.000 2.896 92 D HA 0.187 4.809 4.640 -0.029 0.000 0.326 92 D C -1.442 174.773 176.300 -0.140 0.000 1.348 92 D CA -0.542 53.395 54.000 -0.105 0.000 0.746 92 D CB 0.348 40.992 40.800 -0.259 0.000 1.307 92 D HN 0.372 nan 8.370 nan 0.000 0.447 93 F N 0.870 120.673 119.950 -0.245 0.000 2.404 93 F HA 0.467 4.978 4.527 -0.026 0.000 0.339 93 F C -0.130 175.399 175.800 -0.452 0.000 1.105 93 F CA -0.077 57.763 58.000 -0.267 0.000 1.087 93 F CB 0.831 39.708 39.000 -0.205 0.000 1.143 93 F HN 0.084 nan 8.300 nan 0.000 0.491 94 Y N 3.162 123.337 120.300 -0.209 0.000 2.393 94 Y HA 0.572 5.106 4.550 -0.028 0.000 0.341 94 Y C -0.909 174.853 175.900 -0.230 0.000 0.988 94 Y CA -0.958 57.097 58.100 -0.076 0.000 1.078 94 Y CB 1.549 40.017 38.460 0.013 0.000 1.203 94 Y HN 0.334 nan 8.280 nan 0.000 0.453 95 F N 1.524 121.782 119.950 0.512 0.000 2.576 95 F HA 0.592 5.106 4.527 -0.022 0.000 0.313 95 F C -0.014 176.010 175.800 0.374 0.000 1.078 95 F CA -1.205 57.068 58.000 0.455 0.000 0.921 95 F CB 1.175 40.482 39.000 0.512 0.000 1.232 95 F HN 0.553 nan 8.300 nan 0.000 0.459 96 C N 0.863 120.345 119.300 0.303 0.000 2.345 96 C HA 1.002 5.445 4.460 -0.029 0.000 0.369 96 C C -0.069 174.804 174.990 -0.195 0.000 1.273 96 C CA -0.694 58.150 59.018 -0.289 0.000 2.310 96 C CB 0.664 27.929 27.740 -0.792 0.000 2.219 96 C HN 1.149 nan 8.230 nan 0.000 0.587 97 A N 0.730 123.342 122.820 -0.345 0.000 2.582 97 A HA 0.782 5.084 4.320 -0.029 0.000 0.297 97 A C -0.402 177.050 177.584 -0.220 0.000 1.059 97 A CA 0.038 51.838 52.037 -0.395 0.000 0.705 97 A CB 0.795 19.342 19.000 -0.754 0.000 1.279 97 A HN 1.552 nan 8.150 nan 0.000 0.404 98 T N -1.133 113.296 114.554 -0.209 0.000 2.932 98 T HA 0.818 5.151 4.350 -0.029 0.000 0.289 98 T C -0.644 173.975 174.700 -0.135 0.000 1.039 98 T CA -0.813 61.241 62.100 -0.077 0.000 1.024 98 T CB 1.654 70.495 68.868 -0.046 0.000 1.090 98 T HN 1.195 nan 8.240 nan 0.000 0.496 99 V N 1.005 120.884 119.914 -0.059 0.000 2.686 99 V HA 0.765 4.868 4.120 -0.029 0.000 0.306 99 V C 0.635 176.709 176.094 -0.034 0.000 1.065 99 V CA -0.381 61.860 62.300 -0.099 0.000 0.894 99 V CB 1.447 33.173 31.823 -0.161 0.000 1.004 99 V HN 1.267 nan 8.190 nan 0.000 0.424 100 G N 2.602 111.378 108.800 -0.041 0.000 3.414 100 G HA2 0.595 4.538 3.960 -0.029 0.000 0.196 100 G HA3 0.595 4.538 3.960 -0.029 0.000 0.196 100 G C -0.208 174.677 174.900 -0.024 0.000 1.486 100 G CA 0.247 45.334 45.100 -0.022 0.000 0.811 100 G HN 0.925 nan 8.290 nan 0.000 0.704 101 S N 1.417 117.104 115.700 -0.022 0.000 2.381 101 S HA 0.466 4.918 4.470 -0.029 0.000 0.193 101 S C -2.057 172.531 174.600 -0.021 0.000 1.287 101 S CA -0.774 57.413 58.200 -0.022 0.000 1.199 101 S CB 1.725 64.915 63.200 -0.016 0.000 1.214 101 S HN 0.603 nan 8.310 nan 0.000 0.444 102 P HA 0.302 nan 4.420 nan 0.000 0.282 102 P C -0.312 176.964 177.300 -0.040 0.000 1.373 102 P CA -0.365 62.714 63.100 -0.034 0.000 1.001 102 P CB 0.345 32.025 31.700 -0.034 0.000 1.489 103 K N 1.661 122.042 120.400 -0.032 0.000 2.504 103 K HA 0.051 4.353 4.320 -0.029 0.000 0.278 103 K C -0.146 176.429 176.600 -0.042 0.000 1.025 103 K CA 0.488 56.758 56.287 -0.029 0.000 1.093 103 K CB -0.074 32.414 32.500 -0.020 0.000 0.873 103 K HN 0.292 nan 8.250 nan 0.000 0.483 104 M N 4.734 124.313 119.600 -0.034 0.000 2.311 104 M HA 0.267 4.730 4.480 -0.029 0.000 0.325 104 M C -1.359 174.948 176.300 0.013 0.000 1.061 104 M CA -0.748 54.517 55.300 -0.058 0.000 0.957 104 M CB 1.593 34.167 32.600 -0.043 0.000 1.646 104 M HN 0.282 nan 8.290 nan 0.000 0.434 105 V N 6.116 126.001 119.914 -0.048 0.000 2.656 105 V HA 0.629 4.731 4.120 -0.029 0.000 0.307 105 V C -1.813 174.270 176.094 -0.018 0.000 1.051 105 V CA -0.440 61.891 62.300 0.051 0.000 0.893 105 V CB 1.958 33.793 31.823 0.020 0.000 0.999 105 V HN 0.892 nan 8.190 nan 0.000 0.426 106 F N 4.142 124.054 119.950 -0.064 0.000 2.458 106 F HA 0.784 5.290 4.527 -0.036 0.000 0.330 106 F C 1.139 176.968 175.800 0.049 0.000 1.082 106 F CA -0.184 57.802 58.000 -0.023 0.000 0.995 106 F CB 1.997 40.930 39.000 -0.112 0.000 1.170 106 F HN 0.708 nan 8.300 nan 0.000 0.478 107 G N 0.390 109.362 108.800 0.287 0.000 2.562 107 G HA2 0.435 4.378 3.960 -0.029 0.000 0.275 107 G HA3 0.435 4.378 3.960 -0.029 0.000 0.275 107 G C -0.243 174.890 174.900 0.389 0.000 1.196 107 G CA -0.589 44.660 45.100 0.249 0.000 0.908 107 G HN 0.694 nan 8.290 nan 0.000 0.524 108 T N -1.569 113.153 114.554 0.280 0.000 2.795 108 T HA 0.467 4.800 4.350 -0.029 0.000 0.314 108 T C 1.030 175.954 174.700 0.372 0.000 1.069 108 T CA 0.123 62.404 62.100 0.302 0.000 1.071 108 T CB 0.957 69.937 68.868 0.186 0.000 0.988 108 T HN 0.790 nan 8.240 nan 0.000 0.543 109 G N -0.488 108.534 108.800 0.370 0.000 2.543 109 G HA2 0.530 4.473 3.960 -0.029 0.000 0.290 109 G HA3 0.530 4.473 3.960 -0.029 0.000 0.290 109 G C -0.776 174.175 174.900 0.084 0.000 1.310 109 G CA -0.823 44.326 45.100 0.082 0.000 1.025 109 G HN 0.844 nan 8.290 nan 0.000 0.502 110 T N 0.402 114.938 114.554 -0.030 0.000 3.038 110 T HA 0.256 4.588 4.350 -0.029 0.000 0.344 110 T C -0.211 174.342 174.700 -0.244 0.000 1.054 110 T CA -0.528 61.535 62.100 -0.061 0.000 1.092 110 T CB 0.872 69.731 68.868 -0.015 0.000 1.031 110 T HN 0.452 nan 8.240 nan 0.000 0.482 111 K N 4.026 124.123 120.400 -0.506 0.000 2.292 111 K HA 0.345 4.648 4.320 -0.029 0.000 0.290 111 K C -0.564 175.796 176.600 -0.400 0.000 1.083 111 K CA -0.603 55.127 56.287 -0.929 0.000 0.918 111 K CB 0.238 32.066 32.500 -1.120 0.000 1.089 111 K HN 0.362 nan 8.250 nan 0.000 0.473 112 L N 4.594 125.670 121.223 -0.245 0.000 2.272 112 L HA 0.353 4.675 4.340 -0.029 0.000 0.289 112 L C -0.627 176.191 176.870 -0.087 0.000 1.032 112 L CA 0.179 54.953 54.840 -0.111 0.000 0.810 112 L CB 1.611 43.654 42.059 -0.027 0.000 1.205 112 L HN 0.647 nan 8.230 nan 0.000 0.422 113 T N 3.702 118.206 114.554 -0.084 0.000 2.841 113 T HA 0.691 5.023 4.350 -0.029 0.000 0.285 113 T C -1.022 173.654 174.700 -0.040 0.000 0.991 113 T CA -0.588 61.477 62.100 -0.058 0.000 0.966 113 T CB 1.242 70.070 68.868 -0.066 0.000 0.962 113 T HN 0.367 nan 8.240 nan 0.000 0.438 114 V N 5.833 125.734 119.914 -0.022 0.000 2.357 114 V HA 0.590 4.692 4.120 -0.029 0.000 0.284 114 V C 0.735 176.824 176.094 -0.008 0.000 1.018 114 V CA -0.699 61.593 62.300 -0.013 0.000 0.841 114 V CB 0.786 32.608 31.823 -0.001 0.000 0.991 114 V HN 0.978 nan 8.190 nan 0.000 0.437 115 V N 0.000 119.908 119.914 -0.010 0.000 2.409 115 V HA 0.000 4.103 4.120 -0.029 0.000 0.244 115 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 115 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556