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 2v19_1_H DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIAGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.861 174.900 -0.066 0.000 0.946 2 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 3 K N 0.837 121.181 120.400 -0.093 0.000 2.436 3 K HA 0.520 4.840 4.320 0.000 0.000 0.275 3 K C -0.636 175.817 176.600 -0.245 0.000 0.999 3 K CA -0.140 56.022 56.287 -0.208 0.000 0.980 3 K CB 2.092 34.424 32.500 -0.280 0.000 0.919 3 K HN -0.036 nan 8.250 nan 0.000 0.484 4 V N 2.845 122.566 119.914 -0.323 0.000 2.604 4 V HA 0.333 4.453 4.120 0.000 0.000 0.305 4 V C -1.096 174.771 176.094 -0.377 0.000 1.043 4 V CA -0.931 61.231 62.300 -0.230 0.000 0.888 4 V CB 0.945 32.704 31.823 -0.108 0.000 0.995 4 V HN 0.659 nan 8.190 nan 0.000 0.429 5 Y N 2.164 122.451 120.300 -0.021 0.000 2.528 5 Y HA 0.676 5.227 4.550 0.001 0.000 0.335 5 Y C 0.152 175.932 175.900 -0.199 0.000 1.093 5 Y CA -0.835 57.218 58.100 -0.078 0.000 1.134 5 Y CB 1.749 40.287 38.460 0.130 0.000 1.253 5 Y HN 0.514 nan 8.280 nan 0.000 0.478 6 K N 1.413 121.602 120.400 -0.352 0.000 2.259 6 K HA 0.525 4.846 4.320 0.000 0.000 0.249 6 K C -1.573 174.774 176.600 -0.422 0.000 0.942 6 K CA -0.838 55.201 56.287 -0.414 0.000 0.816 6 K CB 1.145 33.300 32.500 -0.576 0.000 1.155 6 K HN 0.608 nan 8.250 nan 0.000 0.428 7 K N 2.454 122.752 120.400 -0.169 0.000 2.244 7 K HA 0.345 4.665 4.320 0.000 0.000 0.260 7 K C -0.954 175.650 176.600 0.005 0.000 0.951 7 K CA -0.980 55.242 56.287 -0.108 0.000 0.826 7 K CB 1.868 34.333 32.500 -0.059 0.000 1.108 7 K HN 0.439 nan 8.250 nan 0.000 0.433 8 V N -0.844 119.114 119.914 0.073 0.000 2.715 8 V HA 0.456 4.576 4.120 0.000 0.000 0.310 8 V C -0.456 175.660 176.094 0.037 0.000 1.054 8 V CA -0.908 61.442 62.300 0.084 0.000 0.928 8 V CB 1.748 33.655 31.823 0.140 0.000 1.007 8 V HN 0.799 nan 8.190 nan 0.000 0.437 9 E N 3.032 123.250 120.200 0.029 0.000 2.081 9 E HA 0.618 4.968 4.350 0.000 0.000 0.276 9 E C -1.323 175.284 176.600 0.012 0.000 0.950 9 E CA -0.475 55.937 56.400 0.020 0.000 0.776 9 E CB 1.176 30.890 29.700 0.023 0.000 1.094 9 E HN 0.744 nan 8.360 nan 0.000 0.402 10 L N 3.334 124.559 121.223 0.004 0.000 2.333 10 L HA 0.585 4.925 4.340 0.000 0.000 0.269 10 L C -0.824 176.042 176.870 -0.007 0.000 1.010 10 L CA -1.274 53.561 54.840 -0.008 0.000 0.818 10 L CB 2.156 44.199 42.059 -0.027 0.000 1.306 10 L HN 0.268 nan 8.230 nan 0.000 0.430 11 V N 0.848 120.757 119.914 -0.009 0.000 2.376 11 V HA 0.519 4.639 4.120 0.000 0.000 0.287 11 V C 0.415 176.501 176.094 -0.013 0.000 1.015 11 V CA -0.590 61.707 62.300 -0.004 0.000 0.834 11 V CB 1.336 33.162 31.823 0.004 0.000 1.001 11 V HN 0.859 nan 8.190 nan 0.000 0.428 12 G N 2.813 111.601 108.800 -0.019 0.000 2.395 12 G HA2 0.621 4.582 3.960 0.000 0.000 0.283 12 G HA3 0.621 4.582 3.960 0.000 0.000 0.283 12 G C -0.014 174.887 174.900 0.002 0.000 1.178 12 G CA -0.061 45.025 45.100 -0.024 0.000 0.837 12 G HN 0.789 nan 8.290 nan 0.000 0.518 13 T N -1.836 112.721 114.554 0.006 0.000 2.907 13 T HA 0.760 5.110 4.350 0.000 0.000 0.292 13 T C -0.456 174.266 174.700 0.037 0.000 1.043 13 T CA -0.762 61.356 62.100 0.030 0.000 1.003 13 T CB 2.090 70.970 68.868 0.019 0.000 1.084 13 T HN 1.136 nan 8.240 nan 0.000 0.483 14 S N 0.384 116.132 115.700 0.079 0.000 2.558 14 S HA 0.303 4.773 4.470 0.000 0.000 0.277 14 S C 0.025 174.717 174.600 0.154 0.000 1.143 14 S CA -0.657 57.592 58.200 0.082 0.000 0.865 14 S CB 1.637 64.870 63.200 0.055 0.000 1.102 14 S HN 0.821 nan 8.310 nan 0.000 0.454 15 E N 1.563 121.829 120.200 0.110 0.000 2.435 15 E HA 0.009 4.359 4.350 0.000 0.000 0.195 15 E C 0.988 177.707 176.600 0.200 0.000 1.029 15 E CA 0.471 56.944 56.400 0.123 0.000 0.865 15 E CB 0.233 29.965 29.700 0.053 0.000 0.833 15 E HN 0.675 nan 8.360 nan 0.000 0.510 16 E N 0.309 120.601 120.200 0.153 0.000 2.075 16 E HA 0.102 4.452 4.350 0.000 0.000 0.190 16 E C 0.966 177.584 176.600 0.031 0.000 0.969 16 E CA 0.583 57.036 56.400 0.089 0.000 0.815 16 E CB 0.487 30.202 29.700 0.025 0.000 0.776 16 E HN 0.152 nan 8.360 nan 0.000 0.457 17 G N -0.939 107.798 108.800 -0.106 0.000 2.340 17 G HA2 0.184 4.145 3.960 0.000 0.000 0.299 17 G HA3 0.184 4.145 3.960 0.000 0.000 0.299 17 G C -0.125 174.460 174.900 -0.526 0.000 1.291 17 G CA -0.815 43.956 45.100 -0.550 0.000 0.841 17 G HN -0.004 nan 8.290 nan 0.000 0.500 18 L N -0.322 120.582 121.223 -0.532 0.000 2.023 18 L HA 0.075 4.416 4.340 0.000 0.000 0.205 18 L C 2.820 179.606 176.870 -0.141 0.000 1.073 18 L CA 1.500 56.176 54.840 -0.273 0.000 0.745 18 L CB -0.395 41.544 42.059 -0.200 0.000 0.900 18 L HN 0.652 nan 8.230 nan 0.000 0.435 19 E N 0.482 120.607 120.200 -0.126 0.000 2.070 19 E HA -0.268 4.083 4.350 0.000 0.000 0.197 19 E C 2.230 178.778 176.600 -0.087 0.000 1.004 19 E CA 1.703 58.053 56.400 -0.082 0.000 0.805 19 E CB -0.333 29.329 29.700 -0.063 0.000 0.744 19 E HN 0.471 nan 8.360 nan 0.000 0.451 20 A N 0.714 123.482 122.820 -0.087 0.000 1.933 20 A HA -0.108 4.213 4.320 0.000 0.000 0.218 20 A C 2.352 179.902 177.584 -0.057 0.000 1.175 20 A CA 1.844 53.843 52.037 -0.063 0.000 0.628 20 A CB -0.827 18.146 19.000 -0.045 0.000 0.814 20 A HN 0.304 nan 8.150 nan 0.000 0.444 21 A N 0.018 122.807 122.820 -0.051 0.000 1.877 21 A HA -0.098 4.222 4.320 0.000 0.000 0.216 21 A C 2.125 179.667 177.584 -0.071 0.000 1.186 21 A CA 1.557 53.576 52.037 -0.030 0.000 0.620 21 A CB -0.612 18.395 19.000 0.012 0.000 0.822 21 A HN 0.497 nan 8.150 nan 0.000 0.443 22 I N -0.485 120.021 120.570 -0.107 0.000 2.179 22 I HA -0.292 3.879 4.170 0.000 0.000 0.242 22 I C 2.720 178.701 176.117 -0.226 0.000 1.088 22 I CA 1.324 62.506 61.300 -0.197 0.000 1.357 22 I CB -0.387 37.459 38.000 -0.258 0.000 1.051 22 I HN 0.355 nan 8.210 nan 0.000 0.409 23 Q N 0.536 120.232 119.800 -0.172 0.000 2.135 23 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 23 Q C 2.433 178.366 176.000 -0.112 0.000 0.981 23 Q CA 1.831 57.549 55.803 -0.142 0.000 0.856 23 Q CB -0.422 28.259 28.738 -0.095 0.000 0.902 23 Q HN 0.606 nan 8.270 nan 0.000 0.425 24 A N 1.051 123.817 122.820 -0.089 0.000 1.898 24 A HA -0.061 4.259 4.320 0.000 0.000 0.216 24 A C 2.357 179.895 177.584 -0.077 0.000 1.181 24 A CA 1.752 53.748 52.037 -0.067 0.000 0.620 24 A CB -0.611 18.362 19.000 -0.045 0.000 0.819 24 A HN 0.370 nan 8.150 nan 0.000 0.442 25 A N -0.150 122.613 122.820 -0.094 0.000 1.877 25 A HA -0.046 4.274 4.320 0.000 0.000 0.216 25 A C 2.169 179.685 177.584 -0.113 0.000 1.186 25 A CA 1.520 53.499 52.037 -0.097 0.000 0.620 25 A CB -0.618 18.319 19.000 -0.105 0.000 0.822 25 A HN 0.469 nan 8.150 nan 0.000 0.443 26 L N -0.901 120.232 121.223 -0.149 0.000 2.093 26 L HA -0.161 4.180 4.340 0.000 0.000 0.208 26 L C 3.083 179.891 176.870 -0.104 0.000 1.085 26 L CA 0.953 55.707 54.840 -0.142 0.000 0.755 26 L CB -0.615 41.333 42.059 -0.185 0.000 0.904 26 L HN 0.447 nan 8.230 nan 0.000 0.435 27 A N 0.298 123.063 122.820 -0.092 0.000 1.933 27 A HA -0.250 4.071 4.320 0.000 0.000 0.218 27 A C 2.362 179.903 177.584 -0.070 0.000 1.175 27 A CA 1.877 53.871 52.037 -0.072 0.000 0.628 27 A CB -0.429 18.535 19.000 -0.060 0.000 0.814 27 A HN 0.291 nan 8.150 nan 0.000 0.444 28 R N 0.147 120.603 120.500 -0.072 0.000 2.062 28 R HA 0.089 4.429 4.340 0.000 0.000 0.229 28 R C 2.178 178.426 176.300 -0.086 0.000 1.128 28 R CA 1.834 57.892 56.100 -0.069 0.000 0.960 28 R CB -1.090 29.174 30.300 -0.061 0.000 0.855 28 R HN 0.345 nan 8.270 nan 0.000 0.432 29 A N 1.031 123.791 122.820 -0.100 0.000 1.903 29 A HA -0.263 4.058 4.320 0.000 0.000 0.219 29 A C 2.267 179.766 177.584 -0.143 0.000 1.191 29 A CA 2.031 53.989 52.037 -0.131 0.000 0.638 29 A CB -0.740 18.180 19.000 -0.133 0.000 0.823 29 A HN 0.463 nan 8.150 nan 0.000 0.451 30 R N -0.492 119.940 120.500 -0.113 0.000 2.200 30 R HA -0.160 4.180 4.340 0.000 0.000 0.234 30 R C 1.881 178.120 176.300 -0.102 0.000 1.127 30 R CA 1.831 57.869 56.100 -0.104 0.000 0.989 30 R CB -0.191 30.063 30.300 -0.076 0.000 0.869 30 R HN 0.467 nan 8.270 nan 0.000 0.459 31 K N -0.961 119.383 120.400 -0.093 0.000 2.148 31 K HA -0.047 4.274 4.320 0.000 0.000 0.204 31 K C 1.572 178.118 176.600 -0.089 0.000 1.050 31 K CA 1.871 58.111 56.287 -0.079 0.000 0.942 31 K CB 0.327 32.788 32.500 -0.066 0.000 0.724 31 K HN 0.420 nan 8.250 nan 0.000 0.446 32 T N -3.248 111.238 114.554 -0.114 0.000 2.986 32 T HA 0.321 4.672 4.350 0.000 0.000 0.264 32 T C 0.314 174.914 174.700 -0.167 0.000 0.964 32 T CA -0.446 61.583 62.100 -0.117 0.000 0.895 32 T CB 0.288 69.096 68.868 -0.100 0.000 1.163 32 T HN -0.138 nan 8.240 nan 0.000 0.517 33 L N 1.546 122.631 121.223 -0.231 0.000 2.346 33 L HA 0.671 5.012 4.340 0.000 0.000 0.274 33 L C -0.161 176.534 176.870 -0.291 0.000 1.007 33 L CA -1.192 53.433 54.840 -0.359 0.000 0.818 33 L CB 2.171 43.857 42.059 -0.621 0.000 1.284 33 L HN -0.021 nan 8.230 nan 0.000 0.424 34 R N 1.287 121.626 120.500 -0.268 0.000 2.778 34 R HA 0.479 4.819 4.340 0.000 0.000 0.277 34 R C -0.683 175.512 176.300 -0.176 0.000 0.977 34 R CA -0.948 54.962 56.100 -0.318 0.000 0.950 34 R CB 1.225 31.246 30.300 -0.465 0.000 1.165 34 R HN 0.655 nan 8.270 nan 0.000 0.474 35 H N 0.142 119.263 119.070 0.085 0.000 2.886 35 H HA -0.141 4.415 4.556 0.000 0.000 0.294 35 H C -0.534 174.935 175.328 0.235 0.000 1.246 35 H CA 0.210 56.356 56.048 0.162 0.000 1.142 35 H CB -1.883 27.994 29.762 0.192 0.000 1.358 35 H HN 0.448 nan 8.280 nan 0.000 0.406 36 L N 1.083 122.428 121.223 0.203 0.000 2.559 36 L HA -0.030 4.311 4.340 0.000 0.000 0.274 36 L C 1.317 178.329 176.870 0.237 0.000 1.205 36 L CA 0.657 55.613 54.840 0.194 0.000 0.907 36 L CB 0.380 42.477 42.059 0.063 0.000 1.153 36 L HN 0.116 nan 8.230 nan 0.000 0.490 37 D N 1.399 121.968 120.400 0.283 0.000 2.995 37 D HA 0.118 4.758 4.640 0.000 0.000 0.289 37 D C -0.237 176.301 176.300 0.397 0.000 1.116 37 D CA 0.493 54.709 54.000 0.360 0.000 0.994 37 D CB 0.401 41.509 40.800 0.514 0.000 1.209 37 D HN 0.545 nan 8.370 nan 0.000 0.458 38 W N 0.738 122.104 121.300 0.110 0.000 3.042 38 W HA 0.597 5.257 4.660 0.000 0.000 0.342 38 W C -1.811 174.810 176.519 0.171 0.000 1.240 38 W CA -1.391 55.992 57.345 0.063 0.000 1.166 38 W CB 0.521 29.933 29.460 -0.080 0.000 1.469 38 W HN -0.137 nan 8.180 nan 0.000 0.579 39 F N -0.026 119.936 119.950 0.020 0.000 2.613 39 F HA 0.812 5.339 4.527 0.000 0.000 0.310 39 F C -1.188 174.676 175.800 0.108 0.000 1.085 39 F CA -1.534 56.406 58.000 -0.099 0.000 0.945 39 F CB 2.016 40.985 39.000 -0.051 0.000 1.298 39 F HN 0.482 nan 8.300 nan 0.000 0.455 40 E N 1.671 121.983 120.200 0.186 0.000 2.234 40 E HA 0.547 4.897 4.350 0.000 0.000 0.266 40 E C -1.510 175.210 176.600 0.201 0.000 0.877 40 E CA -1.244 55.245 56.400 0.148 0.000 0.758 40 E CB 3.007 32.800 29.700 0.156 0.000 1.170 40 E HN 0.541 nan 8.360 nan 0.000 0.415 41 V N 4.115 124.138 119.914 0.182 0.000 2.461 41 V HA 0.091 4.211 4.120 0.000 0.000 0.275 41 V C 0.760 176.913 176.094 0.098 0.000 1.047 41 V CA -0.182 62.212 62.300 0.156 0.000 0.955 41 V CB 1.156 33.072 31.823 0.154 0.000 0.988 41 V HN 0.650 nan 8.190 nan 0.000 0.471 42 K N 2.745 123.193 120.400 0.081 0.000 2.262 42 K HA 0.297 4.618 4.320 0.000 0.000 0.200 42 K C 0.313 176.944 176.600 0.051 0.000 1.058 42 K CA 0.691 57.015 56.287 0.061 0.000 0.974 42 K CB 0.556 33.088 32.500 0.054 0.000 0.910 42 K HN 0.796 nan 8.250 nan 0.000 0.484 43 E N 0.153 120.384 120.200 0.051 0.000 2.383 43 E HA 0.477 4.827 4.350 0.000 0.000 0.275 43 E C -0.857 175.774 176.600 0.052 0.000 0.918 43 E CA -0.512 55.915 56.400 0.046 0.000 0.764 43 E CB 2.629 32.352 29.700 0.037 0.000 1.252 43 E HN -0.096 nan 8.360 nan 0.000 0.449 44 I N 1.531 122.134 120.570 0.054 0.000 2.406 44 I HA 0.717 4.887 4.170 0.000 0.000 0.290 44 I C -0.347 175.808 176.117 0.062 0.000 0.999 44 I CA -0.521 60.819 61.300 0.067 0.000 1.124 44 I CB 1.603 39.649 38.000 0.076 0.000 1.289 44 I HN 0.651 nan 8.210 nan 0.000 0.441 45 A N 4.194 127.052 122.820 0.063 0.000 2.524 45 A HA 1.043 5.364 4.320 0.000 0.000 0.289 45 A C -0.544 177.060 177.584 0.034 0.000 1.248 45 A CA -0.475 51.587 52.037 0.042 0.000 0.712 45 A CB 1.822 20.836 19.000 0.024 0.000 1.312 45 A HN 0.836 nan 8.150 nan 0.000 0.441 46 G N -1.560 107.234 108.800 -0.010 0.000 2.506 46 G HA2 0.645 4.606 3.960 0.000 0.000 0.292 46 G HA3 0.645 4.606 3.960 0.000 0.000 0.292 46 G C -0.671 174.186 174.900 -0.072 0.000 1.425 46 G CA 0.363 45.426 45.100 -0.062 0.000 0.788 46 G HN 1.544 nan 8.290 nan 0.000 0.490 47 T N -1.713 112.783 114.554 -0.096 0.000 2.945 47 T HA 0.776 5.127 4.350 0.000 0.000 0.286 47 T C -0.177 174.461 174.700 -0.103 0.000 1.025 47 T CA -0.648 61.405 62.100 -0.078 0.000 1.039 47 T CB 1.653 70.485 68.868 -0.059 0.000 1.068 47 T HN 0.503 nan 8.240 nan 0.000 0.497 48 I N 1.067 121.592 120.570 -0.074 0.000 2.441 48 I HA 0.658 4.828 4.170 0.000 0.000 0.295 48 I C 0.798 176.882 176.117 -0.055 0.000 0.994 48 I CA -0.756 60.501 61.300 -0.072 0.000 1.144 48 I CB 1.902 39.869 38.000 -0.054 0.000 1.314 48 I HN 0.972 nan 8.210 nan 0.000 0.445 49 G N 3.018 111.785 108.800 -0.055 0.000 3.262 49 G HA2 0.282 4.243 3.960 0.000 0.000 0.229 49 G HA3 0.282 4.243 3.960 0.000 0.000 0.229 49 G C 0.293 175.174 174.900 -0.031 0.000 1.280 49 G CA -0.137 44.940 45.100 -0.039 0.000 0.951 49 G HN 0.496 nan 8.290 nan 0.000 0.589 50 E N -0.318 119.867 120.200 -0.024 0.000 2.208 50 E HA -0.030 4.320 4.350 0.000 0.000 0.193 50 E C 2.072 178.662 176.600 -0.017 0.000 0.988 50 E CA 0.956 57.346 56.400 -0.018 0.000 0.828 50 E CB 0.147 29.839 29.700 -0.013 0.000 0.763 50 E HN 0.368 nan 8.360 nan 0.000 0.478 51 A N 0.097 122.905 122.820 -0.020 0.000 2.460 51 A HA 0.487 4.807 4.320 0.000 0.000 0.258 51 A C 1.023 178.594 177.584 -0.021 0.000 1.300 51 A CA 0.790 52.818 52.037 -0.015 0.000 0.913 51 A CB 0.037 19.031 19.000 -0.010 0.000 1.031 51 A HN 0.244 nan 8.150 nan 0.000 0.512 52 G N -1.007 107.774 108.800 -0.032 0.000 2.601 52 G HA2 -0.127 3.833 3.960 0.000 0.000 0.224 52 G HA3 -0.127 3.833 3.960 0.000 0.000 0.224 52 G C -0.059 174.791 174.900 -0.085 0.000 1.171 52 G CA -0.377 44.697 45.100 -0.044 0.000 1.009 52 G HN 0.832 nan 8.290 nan 0.000 0.589 53 V N 2.360 122.195 119.914 -0.131 0.000 2.557 53 V HA 0.235 4.355 4.120 0.000 0.000 0.301 53 V C 1.769 177.740 176.094 -0.204 0.000 1.026 53 V CA 1.972 64.112 62.300 -0.267 0.000 1.137 53 V CB 1.121 32.604 31.823 -0.566 0.000 0.917 53 V HN 0.931 nan 8.190 nan 0.000 0.484 54 K N 3.780 124.069 120.400 -0.184 0.000 2.078 54 K HA 0.148 4.469 4.320 0.000 0.000 0.203 54 K C 0.720 177.239 176.600 -0.136 0.000 1.043 54 K CA 0.710 56.925 56.287 -0.121 0.000 0.960 54 K CB 0.343 32.793 32.500 -0.082 0.000 0.761 54 K HN 0.768 nan 8.250 nan 0.000 0.448 55 E N -0.134 119.955 120.200 -0.185 0.000 2.260 55 E HA 0.172 4.522 4.350 0.000 0.000 0.266 55 E C -1.648 174.836 176.600 -0.192 0.000 0.887 55 E CA -0.729 55.600 56.400 -0.119 0.000 0.777 55 E CB 1.082 30.751 29.700 -0.051 0.000 1.205 55 E HN 0.075 nan 8.360 nan 0.000 0.414 56 Y N 1.872 122.168 120.300 -0.005 0.000 2.319 56 Y HA 0.187 4.737 4.550 0.000 0.000 0.328 56 Y C 0.338 176.234 175.900 -0.007 0.000 1.133 56 Y CA 0.026 58.124 58.100 -0.004 0.000 1.265 56 Y CB 0.951 39.409 38.460 -0.004 0.000 1.218 56 Y HN 0.309 nan 8.280 nan 0.000 0.508 57 Q N 2.361 122.242 119.800 0.136 0.000 2.310 57 Q HA 0.585 4.926 4.340 0.000 0.000 0.270 57 Q C -1.549 174.494 176.000 0.072 0.000 1.025 57 Q CA -0.798 55.050 55.803 0.075 0.000 0.772 57 Q CB 2.511 31.271 28.738 0.037 0.000 1.253 57 Q HN 0.419 nan 8.270 nan 0.000 0.450 58 V N 3.040 122.984 119.914 0.051 0.000 2.378 58 V HA 0.313 4.433 4.120 0.000 0.000 0.288 58 V C -0.231 175.881 176.094 0.029 0.000 1.016 58 V CA -0.817 61.509 62.300 0.043 0.000 0.840 58 V CB 1.655 33.496 31.823 0.029 0.000 0.994 58 V HN 0.532 nan 8.190 nan 0.000 0.431 59 V N 7.153 127.089 119.914 0.037 0.000 2.432 59 V HA 0.473 4.593 4.120 0.000 0.000 0.271 59 V C -0.172 175.951 176.094 0.047 0.000 1.046 59 V CA -0.245 62.075 62.300 0.033 0.000 0.945 59 V CB 0.929 32.772 31.823 0.033 0.000 0.992 59 V HN 0.750 nan 8.190 nan 0.000 0.471 60 L N 2.866 124.113 121.223 0.041 0.000 2.409 60 L HA 0.750 5.090 4.340 0.000 0.000 0.262 60 L C -0.466 176.434 176.870 0.050 0.000 0.992 60 L CA -0.768 54.115 54.840 0.072 0.000 0.817 60 L CB 1.803 43.919 42.059 0.096 0.000 1.350 60 L HN 0.416 nan 8.230 nan 0.000 0.411 61 E N 1.809 122.044 120.200 0.059 0.000 2.227 61 E HA 0.500 4.850 4.350 0.000 0.000 0.282 61 E C -1.019 175.547 176.600 -0.056 0.000 1.015 61 E CA -0.660 55.744 56.400 0.007 0.000 0.823 61 E CB 2.538 32.247 29.700 0.014 0.000 1.081 61 E HN 0.495 nan 8.360 nan 0.000 0.396 62 V N 2.218 122.077 119.914 -0.092 0.000 2.417 62 V HA 0.441 4.561 4.120 0.000 0.000 0.291 62 V C 0.484 176.408 176.094 -0.283 0.000 1.024 62 V CA -0.729 61.479 62.300 -0.154 0.000 0.861 62 V CB 1.731 33.531 31.823 -0.038 0.000 0.985 62 V HN 0.748 nan 8.190 nan 0.000 0.436 63 G N 4.286 112.618 108.800 -0.780 0.000 2.356 63 G HA2 0.771 4.732 3.960 0.000 0.000 0.322 63 G HA3 0.771 4.732 3.960 0.000 0.000 0.322 63 G C -1.095 173.632 174.900 -0.288 0.000 1.125 63 G CA -0.396 44.046 45.100 -1.096 0.000 0.885 63 G HN 0.756 nan 8.290 nan 0.000 0.467 64 F N -0.113 119.781 119.950 -0.095 0.000 2.619 64 F HA 0.681 5.209 4.527 0.000 0.000 0.308 64 F C -0.421 175.583 175.800 0.340 0.000 1.097 64 F CA -1.664 56.435 58.000 0.165 0.000 0.953 64 F CB 1.648 40.698 39.000 0.083 0.000 1.287 64 F HN 0.529 nan 8.300 nan 0.000 0.446 65 R N 3.016 123.798 120.500 0.469 0.000 2.389 65 R HA 0.477 4.818 4.340 0.000 0.000 0.295 65 R C -0.997 175.350 176.300 0.078 0.000 1.075 65 R CA -0.460 55.695 56.100 0.092 0.000 1.005 65 R CB 0.574 30.867 30.300 -0.012 0.000 0.987 65 R HN 0.887 nan 8.270 nan 0.000 0.452 66 L N 4.475 125.636 121.223 -0.105 0.000 2.367 66 L HA 0.142 4.482 4.340 0.000 0.000 0.275 66 L C 0.543 177.404 176.870 -0.015 0.000 1.129 66 L CA 0.038 54.873 54.840 -0.008 0.000 0.839 66 L CB 1.079 43.094 42.059 -0.073 0.000 1.133 66 L HN 0.656 nan 8.230 nan 0.000 0.453 67 E N 1.760 122.003 120.200 0.073 0.000 2.392 67 E HA 0.060 4.410 4.350 0.000 0.000 0.256 67 E C -0.351 176.255 176.600 0.009 0.000 1.145 67 E CA -0.547 55.874 56.400 0.035 0.000 0.929 67 E CB 0.766 30.529 29.700 0.105 0.000 0.998 67 E HN 0.395 nan 8.360 nan 0.000 0.442 68 E N 0.000 120.197 120.200 -0.005 0.000 2.725 68 E HA 0.000 4.350 4.350 0.000 0.000 0.291 68 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 68 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440