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 3ag3_1_I 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 62.099 62.100 -0.002 0.000 0.000 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.000 3 A N 2.944 125.762 122.820 -0.003 0.000 2.507 3 A HA 0.634 4.954 4.320 0.000 0.000 0.235 3 A C 0.137 177.719 177.584 -0.003 0.000 1.070 3 A CA -0.092 51.943 52.037 -0.003 0.000 0.768 3 A CB -0.014 18.985 19.000 -0.003 0.000 1.011 3 A HN 0.787 nan 8.150 nan 0.000 0.502 4 L N 1.241 122.462 121.223 -0.004 0.000 2.312 4 L HA 0.501 4.841 4.340 0.000 0.000 0.281 4 L C 0.933 177.800 176.870 -0.004 0.000 1.070 4 L CA -0.438 54.399 54.840 -0.004 0.000 0.805 4 L CB 1.225 43.281 42.059 -0.005 0.000 1.174 4 L HN 0.834 nan 8.230 nan 0.000 0.434 5 A N 3.322 126.139 122.820 -0.005 0.000 2.386 5 A HA 0.171 4.491 4.320 0.000 0.000 0.248 5 A C 0.080 177.660 177.584 -0.005 0.000 1.082 5 A CA -0.310 51.724 52.037 -0.005 0.000 0.789 5 A CB 0.232 19.229 19.000 -0.005 0.000 1.025 5 A HN 0.741 nan 8.150 nan 0.000 0.490 6 K N 2.070 122.467 120.400 -0.005 0.000 2.416 6 K HA 0.265 4.585 4.320 0.000 0.000 0.283 6 K C -1.923 174.673 176.600 -0.007 0.000 1.037 6 K CA -0.945 55.339 56.287 -0.005 0.000 0.995 6 K CB 0.264 32.761 32.500 -0.005 0.000 0.938 6 K HN 0.664 nan 8.250 nan 0.000 0.475 7 P HA 0.132 nan 4.420 nan 0.000 0.287 7 P C -1.124 176.170 177.300 -0.009 0.000 1.296 7 P CA -0.735 62.359 63.100 -0.010 0.000 0.811 7 P CB 0.766 32.459 31.700 -0.011 0.000 1.211 8 Q N 0.410 120.203 119.800 -0.011 0.000 2.313 8 Q HA 0.162 4.502 4.340 0.000 0.000 0.266 8 Q C 0.355 176.349 176.000 -0.010 0.000 0.989 8 Q CA 0.607 56.404 55.803 -0.010 0.000 0.890 8 Q CB 1.031 29.761 28.738 -0.013 0.000 1.200 8 Q HN 0.463 nan 8.270 nan 0.000 0.396 9 M N 2.427 122.022 119.600 -0.007 0.000 2.279 9 M HA 0.192 4.672 4.480 0.000 0.000 0.299 9 M C -0.024 176.273 176.300 -0.005 0.000 0.970 9 M CA 0.276 55.573 55.300 -0.006 0.000 1.065 9 M CB 0.894 33.491 32.600 -0.005 0.000 1.669 9 M HN 0.230 nan 8.290 nan 0.000 0.582 10 R N 0.135 120.632 120.500 -0.004 0.000 2.589 10 R HA 0.580 4.920 4.340 0.000 0.000 0.293 10 R C 0.647 176.947 176.300 0.000 0.000 0.963 10 R CA -0.137 55.962 56.100 -0.001 0.000 0.905 10 R CB 1.302 31.602 30.300 -0.001 0.000 1.144 10 R HN 0.271 nan 8.270 nan 0.000 0.459 11 G N 1.644 110.445 108.800 0.002 0.000 2.176 11 G HA2 -0.262 3.698 3.960 0.000 0.000 0.252 11 G HA3 -0.262 3.698 3.960 0.000 0.000 0.252 11 G C 0.541 175.445 174.900 0.007 0.000 1.024 11 G CA 0.176 45.279 45.100 0.006 0.000 0.755 11 G HN 0.568 nan 8.290 nan 0.000 0.507 12 L N -1.135 120.090 121.223 0.003 0.000 2.156 12 L HA 0.061 4.401 4.340 0.000 0.000 0.208 12 L C 2.779 179.656 176.870 0.011 0.000 1.095 12 L CA 1.333 56.175 54.840 0.002 0.000 0.770 12 L CB -0.385 41.671 42.059 -0.005 0.000 0.914 12 L HN 0.373 nan 8.230 nan 0.000 0.439 13 L N 0.258 121.488 121.223 0.012 0.000 2.027 13 L HA -0.101 4.239 4.340 0.000 0.000 0.206 13 L C 2.664 179.554 176.870 0.034 0.000 1.074 13 L CA 1.901 56.752 54.840 0.019 0.000 0.745 13 L CB -0.581 41.485 42.059 0.011 0.000 0.898 13 L HN 0.129 nan 8.230 nan 0.000 0.433 14 A N -0.474 122.363 122.820 0.029 0.000 1.902 14 A HA -0.227 4.093 4.320 0.000 0.000 0.217 14 A C 2.524 180.140 177.584 0.054 0.000 1.181 14 A CA 1.674 53.733 52.037 0.036 0.000 0.623 14 A CB -0.690 18.325 19.000 0.025 0.000 0.818 14 A HN 0.454 nan 8.150 nan 0.000 0.443 15 R N -0.190 120.339 120.500 0.048 0.000 2.083 15 R HA -0.167 4.173 4.340 0.000 0.000 0.237 15 R C 2.452 178.817 176.300 0.108 0.000 1.137 15 R CA 1.869 58.005 56.100 0.060 0.000 0.951 15 R CB -0.440 29.875 30.300 0.026 0.000 0.851 15 R HN 0.626 nan 8.270 nan 0.000 0.434 16 R N 0.462 121.023 120.500 0.102 0.000 2.091 16 R HA -0.171 4.169 4.340 0.000 0.000 0.238 16 R C 2.410 178.903 176.300 0.323 0.000 1.136 16 R CA 1.575 57.791 56.100 0.194 0.000 0.959 16 R CB -0.436 29.935 30.300 0.119 0.000 0.856 16 R HN 0.208 nan 8.270 nan 0.000 0.437 17 L N 1.391 122.724 121.223 0.184 0.000 1.989 17 L HA -0.178 4.162 4.340 0.000 0.000 0.211 17 L C 2.547 179.518 176.870 0.169 0.000 1.071 17 L CA 1.925 56.858 54.840 0.154 0.000 0.749 17 L CB -0.656 41.452 42.059 0.082 0.000 0.890 17 L HN 0.146 nan 8.230 nan 0.000 0.431 18 R N -1.495 119.087 120.500 0.138 0.000 2.081 18 R HA -0.234 4.106 4.340 0.000 0.000 0.235 18 R C 2.436 178.808 176.300 0.120 0.000 1.131 18 R CA 1.899 58.059 56.100 0.099 0.000 0.960 18 R CB -0.625 29.718 30.300 0.071 0.000 0.856 18 R HN 0.455 nan 8.270 nan 0.000 0.436 19 F N 0.612 120.566 119.950 0.005 0.000 2.091 19 F HA -0.263 4.264 4.527 0.000 0.000 0.299 19 F C 1.738 177.469 175.800 -0.115 0.000 1.103 19 F CA 2.201 60.154 58.000 -0.079 0.000 1.228 19 F CB -0.101 38.820 39.000 -0.133 0.000 0.984 19 F HN 0.185 nan 8.300 nan 0.000 0.477 20 H N -1.072 118.080 119.070 0.137 0.000 2.497 20 H HA 0.047 4.603 4.556 0.000 0.000 0.282 20 H C 2.174 177.496 175.328 -0.009 0.000 1.003 20 H CA 0.895 56.966 56.048 0.039 0.000 1.307 20 H CB 0.079 29.926 29.762 0.140 0.000 1.437 20 H HN 0.162 nan 8.280 nan 0.000 0.544 21 I N 0.157 120.795 120.570 0.114 0.000 2.252 21 I HA -0.197 3.973 4.170 0.000 0.000 0.245 21 I C 2.097 178.233 176.117 0.033 0.000 1.102 21 I CA 0.888 62.228 61.300 0.066 0.000 1.385 21 I CB -0.738 37.290 38.000 0.048 0.000 1.064 21 I HN 0.133 nan 8.210 nan 0.000 0.414 22 V N 1.217 121.109 119.914 -0.037 0.000 2.295 22 V HA -0.216 3.904 4.120 0.000 0.000 0.246 22 V C 2.711 178.782 176.094 -0.039 0.000 1.049 22 V CA 2.077 64.340 62.300 -0.062 0.000 1.024 22 V CB -1.546 30.192 31.823 -0.142 0.000 0.648 22 V HN 0.494 nan 8.190 nan 0.000 0.447 23 G N -0.317 108.367 108.800 -0.193 0.000 2.476 23 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 23 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 23 G C 1.771 176.657 174.900 -0.025 0.000 1.164 23 G CA 1.284 46.276 45.100 -0.180 0.000 0.768 23 G HN 0.636 nan 8.290 nan 0.000 0.560 24 A N 0.296 123.134 122.820 0.030 0.000 1.902 24 A HA 0.067 4.387 4.320 0.000 0.000 0.217 24 A C 2.182 179.820 177.584 0.090 0.000 1.181 24 A CA 1.602 53.672 52.037 0.054 0.000 0.623 24 A CB -0.583 18.457 19.000 0.066 0.000 0.818 24 A HN 0.453 nan 8.150 nan 0.000 0.443 25 F N 0.153 120.084 119.950 -0.031 0.000 2.065 25 F HA -0.286 4.241 4.527 0.000 0.000 0.298 25 F C 2.233 178.023 175.800 -0.015 0.000 1.112 25 F CA 2.321 60.308 58.000 -0.021 0.000 1.212 25 F CB -0.196 38.790 39.000 -0.024 0.000 0.975 25 F HN 0.125 nan 8.300 nan 0.000 0.476 26 M N 0.207 119.868 119.600 0.102 0.000 2.080 26 M HA -0.187 4.293 4.480 0.000 0.000 0.260 26 M C 2.277 178.526 176.300 -0.085 0.000 1.068 26 M CA 1.399 56.681 55.300 -0.030 0.000 1.109 26 M CB -1.617 30.990 32.600 0.011 0.000 1.342 26 M HN 0.110 nan 8.290 nan 0.000 0.405 27 V N -0.376 119.513 119.914 -0.041 0.000 2.407 27 V HA -0.258 3.862 4.120 0.000 0.000 0.248 27 V C 2.457 178.546 176.094 -0.010 0.000 1.055 27 V CA 1.869 64.157 62.300 -0.020 0.000 1.049 27 V CB -0.929 30.886 31.823 -0.013 0.000 0.662 27 V HN 0.442 nan 8.190 nan 0.000 0.455 28 S N -0.052 115.612 115.700 -0.060 0.000 2.359 28 S HA -0.172 4.298 4.470 0.000 0.000 0.224 28 S C 1.892 176.464 174.600 -0.048 0.000 1.035 28 S CA 1.387 59.558 58.200 -0.048 0.000 1.018 28 S CB -0.395 62.741 63.200 -0.106 0.000 0.876 28 S HN 0.336 nan 8.310 nan 0.000 0.448 29 L N 1.748 122.834 121.223 -0.227 0.000 2.012 29 L HA -0.060 4.280 4.340 0.000 0.000 0.210 29 L C 2.571 179.414 176.870 -0.046 0.000 1.073 29 L CA 1.923 56.645 54.840 -0.196 0.000 0.748 29 L CB -1.747 40.124 42.059 -0.314 0.000 0.891 29 L HN 0.387 nan 8.230 nan 0.000 0.431 30 G N -1.468 107.323 108.800 -0.014 0.000 2.491 30 G HA2 -0.383 3.577 3.960 0.000 0.000 0.218 30 G HA3 -0.383 3.577 3.960 0.000 0.000 0.218 30 G C 1.706 176.691 174.900 0.141 0.000 1.180 30 G CA 0.996 46.124 45.100 0.046 0.000 0.774 30 G HN 0.410 nan 8.290 nan 0.000 0.562 31 F N 2.357 122.329 119.950 0.036 0.000 2.134 31 F HA 0.074 4.601 4.527 0.000 0.000 0.299 31 F C 2.830 178.754 175.800 0.208 0.000 1.097 31 F CA 1.470 59.553 58.000 0.139 0.000 1.264 31 F CB -0.173 38.868 39.000 0.069 0.000 1.001 31 F HN 0.237 nan 8.300 nan 0.000 0.479 32 A N -0.473 122.413 122.820 0.111 0.000 1.940 32 A HA -0.209 4.111 4.320 0.000 0.000 0.219 32 A C 2.187 179.764 177.584 -0.012 0.000 1.176 32 A CA 2.403 54.436 52.037 -0.006 0.000 0.631 32 A CB -1.432 17.582 19.000 0.024 0.000 0.814 32 A HN 0.463 nan 8.150 nan 0.000 0.446 33 T N -1.202 113.366 114.554 0.024 0.000 2.732 33 T HA -0.064 4.286 4.350 0.000 0.000 0.261 33 T C 1.594 176.332 174.700 0.063 0.000 1.040 33 T CA 1.385 63.505 62.100 0.032 0.000 1.145 33 T CB -0.393 68.485 68.868 0.016 0.000 0.866 33 T HN 0.501 nan 8.240 nan 0.000 0.427 34 F N 0.972 120.880 119.950 -0.069 0.000 2.115 34 F HA -0.223 4.304 4.527 0.000 0.000 0.300 34 F C 2.057 177.856 175.800 -0.002 0.000 1.092 34 F CA 1.385 59.367 58.000 -0.029 0.000 1.245 34 F CB -0.574 38.396 39.000 -0.049 0.000 0.995 34 F HN 0.277 nan 8.300 nan 0.000 0.481 35 Y N 0.760 120.800 120.300 -0.434 0.000 2.263 35 Y HA -0.052 4.498 4.550 0.000 0.000 0.292 35 Y C 2.287 177.982 175.900 -0.342 0.000 1.130 35 Y CA 1.599 59.352 58.100 -0.579 0.000 1.179 35 Y CB -0.339 37.684 38.460 -0.727 0.000 0.998 35 Y HN -0.015 nan 8.280 nan 0.000 0.532 36 K N -0.710 119.679 120.400 -0.018 0.000 2.362 36 K HA -0.130 4.190 4.320 0.000 0.000 0.200 36 K C 1.498 178.062 176.600 -0.060 0.000 1.046 36 K CA 1.400 57.682 56.287 -0.008 0.000 0.952 36 K CB -0.191 32.342 32.500 0.054 0.000 0.753 36 K HN 0.446 nan 8.250 nan 0.000 0.466 37 F N -0.375 119.412 119.950 -0.272 0.000 2.453 37 F HA 0.276 4.803 4.527 0.000 0.000 0.284 37 F C 1.744 177.327 175.800 -0.361 0.000 1.065 37 F CA 0.389 58.240 58.000 -0.248 0.000 1.411 37 F CB -0.230 38.670 39.000 -0.167 0.000 1.131 37 F HN -0.161 nan 8.300 nan 0.000 0.582 38 A N -0.108 122.383 122.820 -0.549 0.000 2.119 38 A HA 0.229 4.549 4.320 0.000 0.000 0.216 38 A C 1.689 178.884 177.584 -0.647 0.000 1.152 38 A CA 1.756 53.328 52.037 -0.775 0.000 0.708 38 A CB -0.640 17.776 19.000 -0.973 0.000 0.805 38 A HN 0.308 nan 8.150 nan 0.000 0.460 39 V N -2.327 117.184 119.914 -0.671 0.000 3.278 39 V HA 0.210 4.330 4.120 0.000 0.000 0.215 39 V C 2.567 178.406 176.094 -0.426 0.000 1.287 39 V CA 0.799 62.728 62.300 -0.618 0.000 1.302 39 V CB -0.622 30.563 31.823 -1.063 0.000 1.228 39 V HN 0.379 nan 8.190 nan 0.000 0.523 40 A N -0.166 122.421 122.820 -0.389 0.000 1.855 40 A HA -0.061 4.259 4.320 0.000 0.000 0.213 40 A C 2.025 179.531 177.584 -0.129 0.000 1.195 40 A CA 1.356 53.288 52.037 -0.176 0.000 0.610 40 A CB -0.371 18.602 19.000 -0.045 0.000 0.837 40 A HN 0.439 nan 8.150 nan 0.000 0.444 41 E N 0.159 120.275 120.200 -0.139 0.000 2.072 41 E HA -0.175 4.175 4.350 0.000 0.000 0.191 41 E C 1.909 178.420 176.600 -0.148 0.000 0.985 41 E CA 1.109 57.443 56.400 -0.111 0.000 0.801 41 E CB -0.370 29.274 29.700 -0.093 0.000 0.750 41 E HN 0.642 nan 8.360 nan 0.000 0.452 42 K N 0.846 121.094 120.400 -0.252 0.000 2.107 42 K HA -0.258 4.062 4.320 0.000 0.000 0.211 42 K C 2.259 178.785 176.600 -0.123 0.000 1.049 42 K CA 1.858 57.995 56.287 -0.250 0.000 0.927 42 K CB -0.037 32.260 32.500 -0.339 0.000 0.714 42 K HN -0.087 nan 8.250 nan 0.000 0.452 43 R N 0.796 121.245 120.500 -0.085 0.000 2.066 43 R HA -0.078 4.262 4.340 0.000 0.000 0.232 43 R C 2.133 178.512 176.300 0.130 0.000 1.131 43 R CA 1.728 57.852 56.100 0.040 0.000 0.955 43 R CB 0.023 30.329 30.300 0.010 0.000 0.851 43 R HN 0.102 nan 8.270 nan 0.000 0.432 44 K N 0.293 120.719 120.400 0.042 0.000 2.063 44 K HA -0.221 4.099 4.320 0.000 0.000 0.208 44 K C 2.127 178.783 176.600 0.094 0.000 1.048 44 K CA 1.851 58.176 56.287 0.064 0.000 0.928 44 K CB -0.128 32.380 32.500 0.014 0.000 0.713 44 K HN 0.133 nan 8.250 nan 0.000 0.442 45 K N 0.742 121.162 120.400 0.034 0.000 2.103 45 K HA -0.078 4.242 4.320 0.000 0.000 0.204 45 K C 2.138 178.755 176.600 0.028 0.000 1.052 45 K CA 0.992 57.292 56.287 0.022 0.000 0.945 45 K CB -0.056 32.428 32.500 -0.027 0.000 0.722 45 K HN 0.120 nan 8.250 nan 0.000 0.443 46 A N 0.623 123.445 122.820 0.003 0.000 1.873 46 A HA -0.204 4.116 4.320 0.000 0.000 0.218 46 A C 1.972 179.507 177.584 -0.082 0.000 1.193 46 A CA 1.602 53.599 52.037 -0.066 0.000 0.629 46 A CB -1.067 17.854 19.000 -0.131 0.000 0.826 46 A HN 0.432 nan 8.150 nan 0.000 0.447 47 Y N -0.233 120.074 120.300 0.011 0.000 2.114 47 Y HA -0.107 4.443 4.550 0.000 0.000 0.284 47 Y C 3.014 179.037 175.900 0.205 0.000 1.143 47 Y CA 1.220 59.375 58.100 0.091 0.000 1.135 47 Y CB -0.707 37.813 38.460 0.100 0.000 0.980 47 Y HN 0.332 nan 8.280 nan 0.000 0.499 48 A N 0.129 123.117 122.820 0.280 0.000 1.917 48 A HA -0.235 4.085 4.320 0.000 0.000 0.219 48 A C 1.879 179.560 177.584 0.161 0.000 1.182 48 A CA 2.293 54.456 52.037 0.210 0.000 0.633 48 A CB -0.778 18.299 19.000 0.128 0.000 0.819 48 A HN 0.405 nan 8.150 nan 0.000 0.448 49 D N -1.524 118.937 120.400 0.102 0.000 2.149 49 D HA -0.068 4.572 4.640 0.000 0.000 0.201 49 D C 1.616 177.939 176.300 0.040 0.000 0.972 49 D CA 0.921 54.953 54.000 0.054 0.000 0.835 49 D CB -0.438 40.373 40.800 0.019 0.000 0.966 49 D HN 0.474 nan 8.370 nan 0.000 0.476 50 F N 0.319 120.180 119.950 -0.148 0.000 2.095 50 F HA -0.251 4.276 4.527 0.000 0.000 0.298 50 F C 1.850 177.493 175.800 -0.263 0.000 1.104 50 F CA 1.525 59.343 58.000 -0.303 0.000 1.232 50 F CB -0.278 38.373 39.000 -0.582 0.000 0.987 50 F HN -0.020 nan 8.300 nan 0.000 0.475 51 Y N -0.527 119.873 120.300 0.167 0.000 2.546 51 Y HA 0.038 4.588 4.550 0.000 0.000 0.287 51 Y C 2.417 178.374 175.900 0.095 0.000 1.158 51 Y CA 0.394 58.571 58.100 0.128 0.000 1.307 51 Y CB -0.301 38.263 38.460 0.173 0.000 1.036 51 Y HN -0.006 nan 8.280 nan 0.000 0.532 52 R N 0.970 121.571 120.500 0.169 0.000 2.080 52 R HA -0.138 4.202 4.340 0.000 0.000 0.236 52 R C 0.629 176.982 176.300 0.088 0.000 1.137 52 R CA 1.936 58.106 56.100 0.116 0.000 0.943 52 R CB -0.060 30.279 30.300 0.066 0.000 0.846 52 R HN 0.218 nan 8.270 nan 0.000 0.431 53 N N -0.195 118.531 118.700 0.045 0.000 2.328 53 N HA -0.041 4.699 4.740 0.000 0.000 0.247 53 N C -1.107 174.413 175.510 0.016 0.000 1.165 53 N CA -0.188 52.875 53.050 0.021 0.000 0.873 53 N CB 0.513 38.991 38.487 -0.015 0.000 1.125 53 N HN 0.175 nan 8.380 nan 0.000 0.513 54 Y N 2.247 122.492 120.300 -0.092 0.000 2.511 54 Y HA 0.052 4.602 4.550 0.000 0.000 0.332 54 Y C 0.058 175.938 175.900 -0.032 0.000 1.177 54 Y CA -0.035 57.980 58.100 -0.141 0.000 1.422 54 Y CB 0.517 38.929 38.460 -0.079 0.000 1.271 54 Y HN -0.048 nan 8.280 nan 0.000 0.550 55 D N 3.898 123.900 120.400 -0.663 0.000 2.461 55 D HA 0.123 4.763 4.640 0.000 0.000 0.240 55 D C 0.505 176.343 176.300 -0.770 0.000 1.094 55 D CA 0.032 53.720 54.000 -0.521 0.000 0.868 55 D CB 1.048 41.693 40.800 -0.259 0.000 1.062 55 D HN 0.686 nan 8.370 nan 0.000 0.530 56 S N 3.438 118.723 115.700 -0.692 0.000 2.402 56 S HA -0.150 4.320 4.470 0.000 0.000 0.229 56 S C 1.881 176.425 174.600 -0.094 0.000 1.021 56 S CA 0.364 58.303 58.200 -0.434 0.000 0.974 56 S CB -0.089 63.112 63.200 0.000 0.000 0.800 56 S HN 0.444 nan 8.310 nan 0.000 0.484 57 M N 1.733 121.290 119.600 -0.072 0.000 2.175 57 M HA 0.069 4.549 4.480 0.000 0.000 0.264 57 M C 2.325 178.687 176.300 0.104 0.000 1.063 57 M CA 1.409 56.749 55.300 0.067 0.000 1.119 57 M CB -1.025 31.594 32.600 0.031 0.000 1.377 57 M HN 0.461 nan 8.290 nan 0.000 0.415 58 K N 0.438 120.829 120.400 -0.016 0.000 2.026 58 K HA -0.222 4.098 4.320 0.000 0.000 0.208 58 K C 1.734 178.343 176.600 0.015 0.000 1.048 58 K CA 1.858 58.137 56.287 -0.014 0.000 0.929 58 K CB -0.111 32.344 32.500 -0.075 0.000 0.713 58 K HN 0.078 nan 8.250 nan 0.000 0.439 59 D N 0.043 120.444 120.400 0.000 0.000 2.123 59 D HA -0.219 4.421 4.640 0.000 0.000 0.196 59 D C 1.736 178.144 176.300 0.180 0.000 0.992 59 D CA 1.134 55.196 54.000 0.102 0.000 0.833 59 D CB -0.215 40.695 40.800 0.183 0.000 0.954 59 D HN 0.317 nan 8.370 nan 0.000 0.455 60 F N 0.965 120.980 119.950 0.109 0.000 2.134 60 F HA -0.137 4.390 4.527 0.000 0.000 0.299 60 F C 2.191 178.105 175.800 0.191 0.000 1.097 60 F CA 1.365 59.478 58.000 0.189 0.000 1.264 60 F CB -0.095 38.958 39.000 0.089 0.000 1.001 60 F HN -0.148 nan 8.300 nan 0.000 0.479 61 E N 0.722 120.874 120.200 -0.081 0.000 2.106 61 E HA -0.173 4.177 4.350 0.000 0.000 0.192 61 E C 2.060 178.546 176.600 -0.191 0.000 0.984 61 E CA 1.588 57.858 56.400 -0.217 0.000 0.806 61 E CB -0.239 29.464 29.700 0.005 0.000 0.750 61 E HN 0.597 nan 8.360 nan 0.000 0.458 62 E N -0.618 119.524 120.200 -0.097 0.000 2.072 62 E HA -0.145 4.205 4.350 0.000 0.000 0.191 62 E C 2.072 178.601 176.600 -0.118 0.000 0.985 62 E CA 1.066 57.419 56.400 -0.079 0.000 0.801 62 E CB -0.105 29.575 29.700 -0.033 0.000 0.750 62 E HN 0.307 nan 8.360 nan 0.000 0.452 63 M N 0.167 119.696 119.600 -0.118 0.000 2.132 63 M HA -0.151 4.329 4.480 0.000 0.000 0.263 63 M C 2.505 178.607 176.300 -0.330 0.000 1.065 63 M CA 1.278 56.450 55.300 -0.214 0.000 1.122 63 M CB -0.216 32.305 32.600 -0.132 0.000 1.365 63 M HN -0.006 nan 8.290 nan 0.000 0.411 64 R N 1.078 121.415 120.500 -0.271 0.000 2.073 64 R HA -0.163 4.177 4.340 0.000 0.000 0.234 64 R C 1.876 178.085 176.300 -0.152 0.000 1.134 64 R CA 1.719 57.706 56.100 -0.188 0.000 0.952 64 R CB -0.063 29.954 30.300 -0.472 0.000 0.850 64 R HN 0.272 nan 8.270 nan 0.000 0.433 65 K N -0.276 120.030 120.400 -0.156 0.000 2.211 65 K HA -0.018 4.302 4.320 0.000 0.000 0.203 65 K C 1.813 178.356 176.600 -0.095 0.000 1.050 65 K CA 1.017 57.244 56.287 -0.100 0.000 0.945 65 K CB 0.070 32.520 32.500 -0.083 0.000 0.732 65 K HN 0.248 nan 8.250 nan 0.000 0.451 66 A N 0.468 123.213 122.820 -0.125 0.000 2.167 66 A HA 0.127 4.447 4.320 0.000 0.000 0.214 66 A C 1.404 178.915 177.584 -0.121 0.000 1.151 66 A CA 0.971 52.939 52.037 -0.115 0.000 0.735 66 A CB -0.300 18.622 19.000 -0.131 0.000 0.802 66 A HN 0.398 nan 8.150 nan 0.000 0.467 67 G N -0.295 108.423 108.800 -0.137 0.000 2.131 67 G HA2 -0.262 3.698 3.960 0.000 0.000 0.223 67 G HA3 -0.262 3.698 3.960 0.000 0.000 0.223 67 G C 0.782 175.588 174.900 -0.158 0.000 0.990 67 G CA 0.442 45.480 45.100 -0.103 0.000 0.671 67 G HN 1.248 nan 8.290 nan 0.000 0.521 68 I N -2.533 117.845 120.570 -0.320 0.000 2.761 68 I HA 0.448 4.618 4.170 0.000 0.000 0.261 68 I C 0.913 176.820 176.117 -0.350 0.000 1.198 68 I CA 0.060 61.118 61.300 -0.404 0.000 1.482 68 I CB -0.044 37.618 38.000 -0.563 0.000 1.100 68 I HN 0.084 nan 8.210 nan 0.000 0.445 69 F N 1.400 121.357 119.950 0.013 0.000 2.397 69 F HA 0.356 4.883 4.527 0.000 0.000 0.331 69 F C 1.546 177.370 175.800 0.041 0.000 1.090 69 F CA -0.642 57.386 58.000 0.047 0.000 1.065 69 F CB 1.266 40.319 39.000 0.090 0.000 1.184 69 F HN -0.116 nan 8.300 nan 0.000 0.499 70 Q N 0.669 120.633 119.800 0.273 0.000 2.123 70 Q HA -0.108 4.232 4.340 0.000 0.000 0.199 70 Q C 1.831 177.922 176.000 0.151 0.000 0.966 70 Q CA 1.621 57.522 55.803 0.162 0.000 0.845 70 Q CB -0.023 28.785 28.738 0.116 0.000 0.907 70 Q HN 0.749 nan 8.270 nan 0.000 0.439 71 S N -1.175 114.623 115.700 0.163 0.000 2.556 71 S HA 0.449 4.919 4.470 0.000 0.000 0.216 71 S C 0.366 175.032 174.600 0.110 0.000 0.970 71 S CA -0.144 58.108 58.200 0.088 0.000 0.912 71 S CB 0.835 64.048 63.200 0.021 0.000 0.790 71 S HN 0.215 nan 8.310 nan 0.000 0.504 72 A N 1.214 124.155 122.820 0.201 0.000 2.408 72 A HA 0.729 5.049 4.320 0.000 0.000 0.295 72 A C -0.503 177.210 177.584 0.215 0.000 1.040 72 A CA -0.804 51.371 52.037 0.230 0.000 0.707 72 A CB 1.349 20.564 19.000 0.358 0.000 1.235 72 A HN 0.118 nan 8.150 nan 0.000 0.418 73 K N 0.000 120.479 120.400 0.132 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.337 56.287 0.083 0.000 0.838 73 K CB 0.000 32.536 32.500 0.060 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543