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 2ein_1_V DATA FIRST_RESID 2 DATA SEQUENCE TALAKPQMRG LLARRLRFHI VGAFMVSLGF ATFYKFAVAE KRKKAYADFY DATA SEQUENCE RNYDSMKDFE EMRKAGIFQS AK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.000 2 T C 0.000 174.698 174.700 -0.003 0.000 0.000 2 T CA 0.000 62.098 62.100 -0.003 0.000 0.000 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.000 3 A N 2.179 124.998 122.820 -0.003 0.000 2.366 3 A HA 0.781 5.101 4.320 0.000 0.000 0.249 3 A C -0.040 177.541 177.584 -0.004 0.000 1.084 3 A CA -0.475 51.560 52.037 -0.003 0.000 0.794 3 A CB 0.054 19.052 19.000 -0.003 0.000 1.034 3 A HN 0.771 nan 8.150 nan 0.000 0.491 4 L N 1.008 122.229 121.223 -0.004 0.000 2.334 4 L HA 0.564 4.904 4.340 0.000 0.000 0.277 4 L C 0.798 177.665 176.870 -0.005 0.000 1.075 4 L CA -0.517 54.320 54.840 -0.005 0.000 0.804 4 L CB 1.359 43.414 42.059 -0.005 0.000 1.174 4 L HN 0.799 nan 8.230 nan 0.000 0.438 5 A N 2.627 125.444 122.820 -0.006 0.000 2.322 5 A HA 0.274 4.594 4.320 0.000 0.000 0.269 5 A C -0.081 177.498 177.584 -0.007 0.000 1.094 5 A CA -0.492 51.541 52.037 -0.007 0.000 0.807 5 A CB 0.451 19.447 19.000 -0.007 0.000 1.047 5 A HN 0.733 nan 8.150 nan 0.000 0.487 6 K N 2.430 122.826 120.400 -0.007 0.000 2.338 6 K HA 0.254 4.574 4.320 0.000 0.000 0.290 6 K C -1.853 174.742 176.600 -0.009 0.000 1.069 6 K CA -1.111 55.171 56.287 -0.007 0.000 0.941 6 K CB 0.173 32.669 32.500 -0.006 0.000 1.023 6 K HN 0.619 nan 8.250 nan 0.000 0.477 7 P HA 0.051 nan 4.420 nan 0.000 0.277 7 P C -0.877 176.415 177.300 -0.012 0.000 1.271 7 P CA -0.576 62.516 63.100 -0.013 0.000 0.795 7 P CB 0.580 32.272 31.700 -0.013 0.000 1.101 8 Q N 0.515 120.306 119.800 -0.015 0.000 2.293 8 Q HA 0.171 4.511 4.340 0.000 0.000 0.263 8 Q C 0.346 176.339 176.000 -0.012 0.000 1.002 8 Q CA 0.485 56.279 55.803 -0.014 0.000 0.910 8 Q CB 0.937 29.663 28.738 -0.019 0.000 1.185 8 Q HN 0.440 nan 8.270 nan 0.000 0.401 9 M N 2.175 121.770 119.600 -0.008 0.000 2.308 9 M HA 0.203 4.683 4.480 0.000 0.000 0.269 9 M C 0.269 176.566 176.300 -0.004 0.000 1.040 9 M CA 0.230 55.526 55.300 -0.006 0.000 1.024 9 M CB 0.823 33.420 32.600 -0.005 0.000 1.465 9 M HN 0.175 nan 8.290 nan 0.000 0.517 10 R N 0.618 121.116 120.500 -0.004 0.000 2.540 10 R HA 0.502 4.842 4.340 0.000 0.000 0.287 10 R C 0.474 176.774 176.300 -0.001 0.000 0.980 10 R CA -0.248 55.851 56.100 -0.002 0.000 0.966 10 R CB 1.167 31.466 30.300 -0.002 0.000 1.106 10 R HN 0.293 nan 8.270 nan 0.000 0.480 11 G N 2.558 111.359 108.800 0.002 0.000 2.369 11 G HA2 -0.250 3.710 3.960 0.000 0.000 0.286 11 G HA3 -0.250 3.710 3.960 0.000 0.000 0.286 11 G C 0.464 175.368 174.900 0.007 0.000 0.938 11 G CA 0.161 45.264 45.100 0.006 0.000 1.271 11 G HN 0.586 nan 8.290 nan 0.000 0.488 12 L N -0.620 120.607 121.223 0.007 0.000 2.209 12 L HA 0.129 4.469 4.340 0.000 0.000 0.207 12 L C 2.767 179.650 176.870 0.021 0.000 1.094 12 L CA 0.768 55.613 54.840 0.007 0.000 0.790 12 L CB -0.264 41.796 42.059 0.003 0.000 0.932 12 L HN 0.460 nan 8.230 nan 0.000 0.447 13 L N 0.205 121.442 121.223 0.023 0.000 2.044 13 L HA -0.072 4.268 4.340 0.000 0.000 0.205 13 L C 2.647 179.544 176.870 0.045 0.000 1.075 13 L CA 1.836 56.696 54.840 0.035 0.000 0.747 13 L CB -0.472 41.602 42.059 0.026 0.000 0.903 13 L HN 0.129 nan 8.230 nan 0.000 0.435 14 A N -0.257 122.583 122.820 0.033 0.000 1.933 14 A HA -0.256 4.064 4.320 0.000 0.000 0.218 14 A C 2.513 180.125 177.584 0.048 0.000 1.175 14 A CA 1.793 53.851 52.037 0.035 0.000 0.628 14 A CB -0.711 18.302 19.000 0.022 0.000 0.814 14 A HN 0.532 nan 8.150 nan 0.000 0.444 15 R N -0.494 120.031 120.500 0.041 0.000 2.120 15 R HA -0.117 4.223 4.340 0.000 0.000 0.234 15 R C 2.368 178.718 176.300 0.083 0.000 1.123 15 R CA 1.586 57.712 56.100 0.044 0.000 0.975 15 R CB -0.277 30.030 30.300 0.013 0.000 0.866 15 R HN 0.541 nan 8.270 nan 0.000 0.446 16 R N 0.323 120.882 120.500 0.097 0.000 2.075 16 R HA -0.094 4.246 4.340 0.000 0.000 0.226 16 R C 2.304 178.751 176.300 0.247 0.000 1.114 16 R CA 1.042 57.250 56.100 0.180 0.000 0.972 16 R CB -0.286 30.113 30.300 0.166 0.000 0.869 16 R HN 0.267 nan 8.270 nan 0.000 0.437 17 L N 1.485 122.802 121.223 0.157 0.000 1.970 17 L HA -0.159 4.181 4.340 0.000 0.000 0.212 17 L C 2.466 179.407 176.870 0.118 0.000 1.071 17 L CA 1.839 56.757 54.840 0.131 0.000 0.751 17 L CB -0.546 41.557 42.059 0.073 0.000 0.889 17 L HN 0.083 nan 8.230 nan 0.000 0.432 18 R N -1.580 118.976 120.500 0.092 0.000 2.117 18 R HA -0.247 4.093 4.340 0.000 0.000 0.243 18 R C 2.338 178.682 176.300 0.073 0.000 1.143 18 R CA 2.139 58.278 56.100 0.064 0.000 0.968 18 R CB -0.566 29.766 30.300 0.053 0.000 0.863 18 R HN 0.498 nan 8.270 nan 0.000 0.444 19 F N 0.020 119.947 119.950 -0.038 0.000 2.084 19 F HA -0.197 4.330 4.527 0.000 0.000 0.296 19 F C 1.860 177.577 175.800 -0.139 0.000 1.111 19 F CA 1.839 59.770 58.000 -0.114 0.000 1.224 19 F CB -0.141 38.742 39.000 -0.195 0.000 0.991 19 F HN 0.107 nan 8.300 nan 0.000 0.471 20 H N -0.554 118.472 119.070 -0.073 0.000 2.524 20 H HA -0.042 4.514 4.556 0.000 0.000 0.282 20 H C 2.063 177.314 175.328 -0.128 0.000 1.016 20 H CA 0.995 56.947 56.048 -0.159 0.000 1.270 20 H CB 0.103 29.876 29.762 0.017 0.000 1.394 20 H HN 0.215 nan 8.280 nan 0.000 0.568 21 I N -0.243 120.338 120.570 0.018 0.000 2.406 21 I HA -0.165 4.005 4.170 0.000 0.000 0.249 21 I C 2.142 178.249 176.117 -0.017 0.000 1.122 21 I CA 0.777 62.081 61.300 0.008 0.000 1.431 21 I CB -0.657 37.348 38.000 0.007 0.000 1.087 21 I HN 0.156 nan 8.210 nan 0.000 0.424 22 V N 1.260 121.127 119.914 -0.078 0.000 2.358 22 V HA -0.171 3.949 4.120 0.000 0.000 0.246 22 V C 2.668 178.739 176.094 -0.038 0.000 1.047 22 V CA 1.977 64.243 62.300 -0.058 0.000 1.035 22 V CB -1.271 30.489 31.823 -0.104 0.000 0.658 22 V HN 0.483 nan 8.190 nan 0.000 0.452 23 G N -0.224 108.456 108.800 -0.201 0.000 2.446 23 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 23 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 23 G C 1.710 176.586 174.900 -0.040 0.000 1.168 23 G CA 1.000 45.994 45.100 -0.177 0.000 0.771 23 G HN 0.623 nan 8.290 nan 0.000 0.551 24 A N -0.189 122.629 122.820 -0.004 0.000 2.125 24 A HA 0.153 4.473 4.320 0.000 0.000 0.219 24 A C 2.040 179.666 177.584 0.069 0.000 1.156 24 A CA 1.443 53.492 52.037 0.019 0.000 0.671 24 A CB -0.401 18.610 19.000 0.018 0.000 0.794 24 A HN 0.469 nan 8.150 nan 0.000 0.459 25 F N -0.116 119.802 119.950 -0.054 0.000 2.147 25 F HA -0.039 4.488 4.527 0.000 0.000 0.291 25 F C 2.124 177.911 175.800 -0.021 0.000 1.093 25 F CA 1.420 59.399 58.000 -0.034 0.000 1.263 25 F CB -0.212 38.768 39.000 -0.034 0.000 1.036 25 F HN 0.065 nan 8.300 nan 0.000 0.481 26 M N 0.345 119.934 119.600 -0.018 0.000 2.144 26 M HA -0.163 4.317 4.480 0.000 0.000 0.260 26 M C 2.121 178.338 176.300 -0.139 0.000 1.067 26 M CA 1.228 56.448 55.300 -0.133 0.000 1.095 26 M CB -1.448 31.143 32.600 -0.016 0.000 1.365 26 M HN 0.135 nan 8.290 nan 0.000 0.406 27 V N -0.783 119.083 119.914 -0.080 0.000 2.719 27 V HA -0.123 3.997 4.120 0.000 0.000 0.252 27 V C 2.343 178.412 176.094 -0.042 0.000 1.065 27 V CA 1.299 63.569 62.300 -0.049 0.000 1.086 27 V CB -0.622 31.177 31.823 -0.041 0.000 0.700 27 V HN 0.413 nan 8.190 nan 0.000 0.467 28 S N 0.210 115.851 115.700 -0.097 0.000 2.423 28 S HA -0.067 4.403 4.470 0.000 0.000 0.231 28 S C 1.792 176.365 174.600 -0.045 0.000 1.014 28 S CA 1.110 59.266 58.200 -0.073 0.000 0.965 28 S CB -0.150 62.996 63.200 -0.089 0.000 0.785 28 S HN 0.334 nan 8.310 nan 0.000 0.495 29 L N 1.173 122.287 121.223 -0.182 0.000 2.102 29 L HA 0.195 4.535 4.340 0.000 0.000 0.202 29 L C 2.638 179.500 176.870 -0.013 0.000 1.076 29 L CA 1.559 56.309 54.840 -0.150 0.000 0.761 29 L CB -1.623 40.255 42.059 -0.302 0.000 0.921 29 L HN 0.344 nan 8.230 nan 0.000 0.444 30 G N -1.414 107.384 108.800 -0.005 0.000 2.485 30 G HA2 -0.351 3.609 3.960 0.000 0.000 0.221 30 G HA3 -0.351 3.609 3.960 0.000 0.000 0.221 30 G C 1.644 176.633 174.900 0.148 0.000 1.115 30 G CA 0.953 46.084 45.100 0.052 0.000 0.751 30 G HN 0.372 nan 8.290 nan 0.000 0.567 31 F N 1.679 121.640 119.950 0.017 0.000 2.219 31 F HA 0.354 4.881 4.527 0.000 0.000 0.294 31 F C 2.722 178.620 175.800 0.163 0.000 1.086 31 F CA 1.055 59.104 58.000 0.082 0.000 1.330 31 F CB -0.131 38.871 39.000 0.003 0.000 1.047 31 F HN 0.181 nan 8.300 nan 0.000 0.495 32 A N -0.191 122.740 122.820 0.184 0.000 1.908 32 A HA -0.192 4.128 4.320 0.000 0.000 0.218 32 A C 2.174 179.789 177.584 0.052 0.000 1.181 32 A CA 2.459 54.541 52.037 0.074 0.000 0.627 32 A CB -1.464 17.581 19.000 0.076 0.000 0.818 32 A HN 0.446 nan 8.150 nan 0.000 0.445 33 T N -1.161 113.433 114.554 0.068 0.000 2.701 33 T HA -0.091 4.259 4.350 0.000 0.000 0.263 33 T C 1.607 176.373 174.700 0.109 0.000 1.040 33 T CA 1.486 63.628 62.100 0.070 0.000 1.147 33 T CB -0.395 68.500 68.868 0.045 0.000 0.865 33 T HN 0.520 nan 8.240 nan 0.000 0.426 34 F N 0.539 120.477 119.950 -0.020 0.000 2.161 34 F HA -0.184 4.343 4.527 0.000 0.000 0.300 34 F C 2.082 177.901 175.800 0.032 0.000 1.089 34 F CA 1.214 59.222 58.000 0.015 0.000 1.282 34 F CB -0.390 38.603 39.000 -0.012 0.000 1.010 34 F HN 0.192 nan 8.300 nan 0.000 0.485 35 Y N 1.213 121.449 120.300 -0.107 0.000 2.242 35 Y HA -0.059 4.491 4.550 0.000 0.000 0.291 35 Y C 1.519 177.308 175.900 -0.185 0.000 1.137 35 Y CA 1.546 59.500 58.100 -0.243 0.000 1.181 35 Y CB -0.256 37.961 38.460 -0.404 0.000 0.989 35 Y HN -0.067 nan 8.280 nan 0.000 0.527 36 K N -0.418 120.012 120.400 0.051 0.000 2.911 36 K HA 0.058 4.378 4.320 0.000 0.000 0.239 36 K C -0.295 176.315 176.600 0.017 0.000 1.090 36 K CA 0.156 56.455 56.287 0.021 0.000 1.225 36 K CB -0.248 32.287 32.500 0.058 0.000 1.087 36 K HN 0.398 nan 8.250 nan 0.000 0.464 37 F N -1.740 118.055 119.950 -0.258 0.000 1.769 37 F HA 0.196 4.723 4.527 0.000 0.000 0.246 37 F C 1.193 176.783 175.800 -0.351 0.000 1.187 37 F CA 0.047 57.892 58.000 -0.258 0.000 1.306 37 F CB -0.129 38.723 39.000 -0.247 0.000 1.792 37 F HN -0.103 nan 8.300 nan 0.000 0.401 38 A N 0.329 122.707 122.820 -0.737 0.000 2.239 38 A HA 0.381 4.701 4.320 0.000 0.000 0.209 38 A C 1.012 178.205 177.584 -0.652 0.000 1.171 38 A CA 1.801 53.315 52.037 -0.871 0.000 0.768 38 A CB -0.594 17.817 19.000 -0.981 0.000 0.790 38 A HN 0.315 nan 8.150 nan 0.000 0.478 39 V N -2.625 116.922 119.914 -0.611 0.000 3.889 39 V HA 0.170 4.290 4.120 0.000 0.000 0.184 39 V C 2.526 178.390 176.094 -0.384 0.000 1.311 39 V CA 0.516 62.476 62.300 -0.566 0.000 1.277 39 V CB -0.849 30.372 31.823 -1.004 0.000 1.364 39 V HN 0.307 nan 8.190 nan 0.000 0.567 40 A N 0.166 122.797 122.820 -0.314 0.000 1.883 40 A HA -0.198 4.122 4.320 0.000 0.000 0.217 40 A C 2.000 179.499 177.584 -0.142 0.000 1.186 40 A CA 2.186 54.131 52.037 -0.153 0.000 0.624 40 A CB -0.442 18.529 19.000 -0.049 0.000 0.822 40 A HN 0.538 nan 8.150 nan 0.000 0.444 41 E N -0.198 119.906 120.200 -0.159 0.000 2.028 41 E HA -0.151 4.199 4.350 0.000 0.000 0.190 41 E C 2.023 178.518 176.600 -0.176 0.000 0.984 41 E CA 1.168 57.486 56.400 -0.137 0.000 0.800 41 E CB -0.474 29.163 29.700 -0.106 0.000 0.758 41 E HN 0.685 nan 8.360 nan 0.000 0.448 42 K N 1.178 121.402 120.400 -0.293 0.000 2.032 42 K HA -0.286 4.034 4.320 0.000 0.000 0.218 42 K C 2.263 178.781 176.600 -0.137 0.000 1.054 42 K CA 2.129 58.248 56.287 -0.279 0.000 0.941 42 K CB -0.177 32.100 32.500 -0.372 0.000 0.720 42 K HN -0.104 nan 8.250 nan 0.000 0.449 43 R N 1.009 121.434 120.500 -0.125 0.000 2.083 43 R HA -0.112 4.228 4.340 0.000 0.000 0.237 43 R C 2.392 178.701 176.300 0.016 0.000 1.137 43 R CA 2.051 58.129 56.100 -0.037 0.000 0.951 43 R CB -0.156 30.080 30.300 -0.107 0.000 0.851 43 R HN 0.215 nan 8.270 nan 0.000 0.434 44 K N 0.118 120.490 120.400 -0.047 0.000 2.057 44 K HA -0.192 4.128 4.320 0.000 0.000 0.207 44 K C 2.084 178.715 176.600 0.051 0.000 1.049 44 K CA 1.683 57.960 56.287 -0.018 0.000 0.931 44 K CB -0.115 32.361 32.500 -0.040 0.000 0.714 44 K HN 0.141 nan 8.250 nan 0.000 0.440 45 K N 0.375 120.788 120.400 0.021 0.000 2.057 45 K HA -0.127 4.193 4.320 0.000 0.000 0.206 45 K C 2.026 178.674 176.600 0.079 0.000 1.050 45 K CA 1.156 57.464 56.287 0.036 0.000 0.935 45 K CB -0.093 32.400 32.500 -0.011 0.000 0.715 45 K HN 0.112 nan 8.250 nan 0.000 0.439 46 A N 0.618 123.487 122.820 0.083 0.000 1.873 46 A HA -0.207 4.113 4.320 0.000 0.000 0.218 46 A C 1.993 179.669 177.584 0.153 0.000 1.193 46 A CA 1.628 53.722 52.037 0.094 0.000 0.629 46 A CB -1.053 17.992 19.000 0.074 0.000 0.826 46 A HN 0.433 nan 8.150 nan 0.000 0.447 47 Y N -0.212 120.121 120.300 0.055 0.000 2.242 47 Y HA -0.044 4.506 4.550 0.000 0.000 0.291 47 Y C 2.932 178.985 175.900 0.255 0.000 1.137 47 Y CA 0.735 58.927 58.100 0.153 0.000 1.181 47 Y CB -0.654 37.856 38.460 0.084 0.000 0.989 47 Y HN 0.341 nan 8.280 nan 0.000 0.527 48 A N 0.065 123.061 122.820 0.293 0.000 1.877 48 A HA -0.193 4.127 4.320 0.000 0.000 0.216 48 A C 1.936 179.636 177.584 0.194 0.000 1.186 48 A CA 2.068 54.231 52.037 0.209 0.000 0.620 48 A CB -0.744 18.329 19.000 0.122 0.000 0.822 48 A HN 0.339 nan 8.150 nan 0.000 0.443 49 D N -1.205 119.287 120.400 0.154 0.000 2.117 49 D HA -0.122 4.518 4.640 0.000 0.000 0.197 49 D C 1.633 178.001 176.300 0.113 0.000 0.987 49 D CA 1.236 55.300 54.000 0.107 0.000 0.829 49 D CB -0.426 40.418 40.800 0.074 0.000 0.961 49 D HN 0.501 nan 8.370 nan 0.000 0.460 50 F N 0.129 120.053 119.950 -0.043 0.000 2.084 50 F HA -0.227 4.300 4.527 0.000 0.000 0.296 50 F C 1.907 177.597 175.800 -0.182 0.000 1.111 50 F CA 1.353 59.249 58.000 -0.174 0.000 1.224 50 F CB -0.333 38.452 39.000 -0.359 0.000 0.991 50 F HN -0.065 nan 8.300 nan 0.000 0.471 51 Y N 0.142 120.592 120.300 0.250 0.000 2.583 51 Y HA -0.009 4.541 4.550 0.000 0.000 0.293 51 Y C 2.410 178.373 175.900 0.104 0.000 1.157 51 Y CA 0.766 58.955 58.100 0.149 0.000 1.315 51 Y CB -0.537 38.020 38.460 0.161 0.000 1.021 51 Y HN 0.056 nan 8.280 nan 0.000 0.536 52 R N 0.830 121.436 120.500 0.176 0.000 2.083 52 R HA -0.116 4.224 4.340 0.000 0.000 0.237 52 R C 0.081 176.428 176.300 0.079 0.000 1.137 52 R CA 1.736 57.906 56.100 0.116 0.000 0.951 52 R CB 0.020 30.365 30.300 0.076 0.000 0.851 52 R HN 0.175 nan 8.270 nan 0.000 0.434 53 N N -0.293 118.426 118.700 0.032 0.000 2.644 53 N HA 0.007 4.747 4.740 0.000 0.000 0.313 53 N C -1.710 173.786 175.510 -0.024 0.000 1.863 53 N CA -0.246 52.805 53.050 0.002 0.000 0.918 53 N CB 0.873 39.345 38.487 -0.026 0.000 1.320 53 N HN 0.170 nan 8.380 nan 0.000 0.490 54 Y N 1.114 121.333 120.300 -0.134 0.000 2.308 54 Y HA 0.342 4.892 4.550 0.000 0.000 0.329 54 Y C -0.405 175.448 175.900 -0.078 0.000 1.111 54 Y CA -0.576 57.401 58.100 -0.204 0.000 1.179 54 Y CB 0.994 39.290 38.460 -0.273 0.000 1.201 54 Y HN -0.028 nan 8.280 nan 0.000 0.483 55 D N 3.436 123.389 120.400 -0.745 0.000 2.464 55 D HA 0.134 4.774 4.640 0.000 0.000 0.243 55 D C 0.675 176.483 176.300 -0.820 0.000 1.104 55 D CA 0.037 53.706 54.000 -0.550 0.000 0.883 55 D CB 1.128 41.745 40.800 -0.304 0.000 1.050 55 D HN 0.698 nan 8.370 nan 0.000 0.524 56 S N 3.545 118.884 115.700 -0.601 0.000 2.402 56 S HA -0.222 4.248 4.470 0.000 0.000 0.233 56 S C 1.818 176.384 174.600 -0.057 0.000 1.030 56 S CA 0.575 58.628 58.200 -0.246 0.000 1.003 56 S CB -0.110 63.148 63.200 0.098 0.000 0.813 56 S HN 0.424 nan 8.310 nan 0.000 0.477 57 M N 1.823 121.393 119.600 -0.051 0.000 2.123 57 M HA 0.123 4.603 4.480 0.000 0.000 0.263 57 M C 2.315 178.656 176.300 0.069 0.000 1.069 57 M CA 1.546 56.889 55.300 0.070 0.000 1.133 57 M CB -1.130 31.492 32.600 0.037 0.000 1.356 57 M HN 0.461 nan 8.290 nan 0.000 0.415 58 K N -0.066 120.299 120.400 -0.058 0.000 2.063 58 K HA -0.234 4.086 4.320 0.000 0.000 0.208 58 K C 1.690 178.253 176.600 -0.062 0.000 1.048 58 K CA 1.969 58.211 56.287 -0.074 0.000 0.928 58 K CB -0.156 32.268 32.500 -0.126 0.000 0.713 58 K HN 0.136 nan 8.250 nan 0.000 0.442 59 D N -0.063 120.286 120.400 -0.085 0.000 2.117 59 D HA -0.201 4.439 4.640 0.000 0.000 0.197 59 D C 1.742 178.111 176.300 0.116 0.000 0.987 59 D CA 1.067 55.077 54.000 0.016 0.000 0.829 59 D CB -0.210 40.632 40.800 0.071 0.000 0.961 59 D HN 0.316 nan 8.370 nan 0.000 0.460 60 F N 0.876 120.868 119.950 0.070 0.000 2.102 60 F HA -0.167 4.360 4.527 0.000 0.000 0.298 60 F C 2.274 178.170 175.800 0.159 0.000 1.105 60 F CA 1.544 59.636 58.000 0.153 0.000 1.239 60 F CB -0.099 38.944 39.000 0.072 0.000 0.991 60 F HN -0.121 nan 8.300 nan 0.000 0.474 61 E N 0.822 120.810 120.200 -0.354 0.000 2.038 61 E HA -0.248 4.102 4.350 0.000 0.000 0.195 61 E C 2.032 178.459 176.600 -0.288 0.000 1.000 61 E CA 2.130 58.292 56.400 -0.397 0.000 0.803 61 E CB -0.336 29.285 29.700 -0.131 0.000 0.750 61 E HN 0.579 nan 8.360 nan 0.000 0.448 62 E N -0.548 119.557 120.200 -0.159 0.000 2.171 62 E HA -0.231 4.119 4.350 0.000 0.000 0.197 62 E C 2.086 178.609 176.600 -0.129 0.000 0.997 62 E CA 1.303 57.636 56.400 -0.112 0.000 0.810 62 E CB -0.189 29.471 29.700 -0.066 0.000 0.738 62 E HN 0.378 nan 8.360 nan 0.000 0.467 63 M N -0.183 119.331 119.600 -0.142 0.000 2.236 63 M HA -0.063 4.417 4.480 0.000 0.000 0.266 63 M C 2.472 178.631 176.300 -0.236 0.000 1.070 63 M CA 0.946 56.141 55.300 -0.176 0.000 1.137 63 M CB -0.045 32.515 32.600 -0.067 0.000 1.378 63 M HN -0.026 nan 8.290 nan 0.000 0.426 64 R N 1.088 121.448 120.500 -0.234 0.000 2.073 64 R HA -0.106 4.234 4.340 0.000 0.000 0.229 64 R C 1.741 177.977 176.300 -0.106 0.000 1.120 64 R CA 1.410 57.435 56.100 -0.124 0.000 0.967 64 R CB 0.037 30.128 30.300 -0.348 0.000 0.862 64 R HN 0.237 nan 8.270 nan 0.000 0.436 65 K N -0.288 120.029 120.400 -0.137 0.000 2.362 65 K HA -0.017 4.303 4.320 0.000 0.000 0.200 65 K C 1.560 178.112 176.600 -0.080 0.000 1.046 65 K CA 0.943 57.176 56.287 -0.090 0.000 0.952 65 K CB 0.192 32.640 32.500 -0.087 0.000 0.753 65 K HN 0.216 nan 8.250 nan 0.000 0.466 66 A N 0.434 123.192 122.820 -0.104 0.000 2.195 66 A HA 0.214 4.534 4.320 0.000 0.000 0.210 66 A C 1.240 178.765 177.584 -0.099 0.000 1.165 66 A CA 0.561 52.539 52.037 -0.098 0.000 0.806 66 A CB -0.098 18.833 19.000 -0.116 0.000 0.847 66 A HN 0.313 nan 8.150 nan 0.000 0.482 67 G N 0.544 109.285 108.800 -0.098 0.000 2.272 67 G HA2 -0.281 3.679 3.960 0.000 0.000 0.280 67 G HA3 -0.281 3.679 3.960 0.000 0.000 0.280 67 G C 0.662 175.498 174.900 -0.107 0.000 1.067 67 G CA 0.557 45.616 45.100 -0.069 0.000 0.902 67 G HN 1.248 nan 8.290 nan 0.000 0.500 68 I N -3.986 116.436 120.570 -0.247 0.000 2.852 68 I HA 0.432 4.602 4.170 0.000 0.000 0.264 68 I C 1.239 177.206 176.117 -0.251 0.000 1.179 68 I CA -0.256 60.855 61.300 -0.315 0.000 1.480 68 I CB 0.026 37.724 38.000 -0.504 0.000 1.111 68 I HN 0.090 nan 8.210 nan 0.000 0.441 69 F N 1.653 121.629 119.950 0.042 0.000 2.389 69 F HA 0.238 4.765 4.527 0.000 0.000 0.337 69 F C 1.655 177.487 175.800 0.054 0.000 1.112 69 F CA -0.211 57.831 58.000 0.070 0.000 1.192 69 F CB 1.023 40.101 39.000 0.129 0.000 1.185 69 F HN -0.050 nan 8.300 nan 0.000 0.552 70 Q N 0.668 120.641 119.800 0.287 0.000 2.259 70 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 70 Q C 1.843 177.921 176.000 0.130 0.000 0.938 70 Q CA 1.105 57.002 55.803 0.158 0.000 0.872 70 Q CB 0.239 29.051 28.738 0.124 0.000 0.971 70 Q HN 0.796 nan 8.270 nan 0.000 0.494 71 S N -1.226 114.553 115.700 0.131 0.000 2.517 71 S HA 0.389 4.859 4.470 0.000 0.000 0.214 71 S C 0.360 175.008 174.600 0.079 0.000 0.991 71 S CA -0.038 58.204 58.200 0.069 0.000 0.906 71 S CB 0.950 64.158 63.200 0.014 0.000 0.789 71 S HN 0.249 nan 8.310 nan 0.000 0.513 72 A N 1.537 124.449 122.820 0.154 0.000 2.375 72 A HA 0.727 5.047 4.320 0.000 0.000 0.291 72 A C -0.295 177.415 177.584 0.208 0.000 1.160 72 A CA -0.773 51.378 52.037 0.189 0.000 0.747 72 A CB 1.121 20.291 19.000 0.285 0.000 1.170 72 A HN 0.073 nan 8.150 nan 0.000 0.458 73 K N 0.000 120.478 120.400 0.131 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.343 56.287 0.093 0.000 0.838 73 K CB 0.000 32.538 32.500 0.064 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543