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 3bqt_1_B DATA FIRST_RESID 6 DATA SEQUENCE LSELPNIGKV LEQDLIKAGI KTPVELKDVG SKEAFLRIWE NDSSVCXSEL DATA SEQUENCE YALEGAVQGI RWHGLDEAKK IELKKFHQSL E 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.889 176.870 0.032 0.000 1.165 6 L CA 0.000 54.856 54.840 0.027 0.000 0.813 6 L CB 0.000 42.076 42.059 0.028 0.000 0.961 7 S N -1.517 114.201 115.700 0.031 0.000 2.614 7 S HA 0.262 4.732 4.470 -0.000 0.000 0.230 7 S C 0.932 175.551 174.600 0.032 0.000 0.952 7 S CA 0.217 58.438 58.200 0.036 0.000 0.949 7 S CB -0.163 63.057 63.200 0.034 0.000 0.786 7 S HN 0.521 nan 8.310 nan 0.000 0.478 8 E N 0.654 120.871 120.200 0.028 0.000 2.447 8 E HA 0.268 4.618 4.350 -0.000 0.000 0.195 8 E C 0.036 176.652 176.600 0.025 0.000 1.028 8 E CA 0.019 56.434 56.400 0.024 0.000 0.876 8 E CB 0.221 29.933 29.700 0.020 0.000 0.885 8 E HN 0.575 nan 8.360 nan 0.000 0.500 9 L N 2.216 123.458 121.223 0.031 0.000 2.399 9 L HA 0.356 4.696 4.340 -0.000 0.000 0.265 9 L C -2.010 174.885 176.870 0.042 0.000 1.089 9 L CA -2.264 52.596 54.840 0.034 0.000 0.802 9 L CB 0.290 42.371 42.059 0.037 0.000 1.180 9 L HN -0.133 nan 8.230 nan 0.000 0.454 10 P HA 0.129 nan 4.420 nan 0.000 0.274 10 P C -0.699 176.655 177.300 0.090 0.000 1.231 10 P CA -0.071 63.060 63.100 0.051 0.000 0.790 10 P CB 0.645 32.364 31.700 0.031 0.000 0.951 11 N N -1.140 117.625 118.700 0.108 0.000 2.909 11 N HA -0.173 4.567 4.740 -0.000 0.000 0.242 11 N C -0.468 175.137 175.510 0.158 0.000 0.975 11 N CA 0.570 53.728 53.050 0.181 0.000 0.921 11 N CB -1.852 36.820 38.487 0.309 0.000 1.112 11 N HN 0.436 nan 8.380 nan 0.000 0.581 12 I N 1.151 121.786 120.570 0.109 0.000 2.337 12 I HA 0.383 4.553 4.170 -0.000 0.000 0.285 12 I C 1.301 177.464 176.117 0.077 0.000 1.041 12 I CA -0.699 60.657 61.300 0.094 0.000 1.199 12 I CB 0.960 39.005 38.000 0.076 0.000 1.370 12 I HN 0.155 nan 8.210 nan 0.000 0.470 13 G N 4.488 113.338 108.800 0.083 0.000 2.653 13 G HA2 0.170 4.130 3.960 -0.000 0.000 0.265 13 G HA3 0.170 4.130 3.960 -0.000 0.000 0.265 13 G C 0.708 175.641 174.900 0.056 0.000 1.237 13 G CA -0.432 44.709 45.100 0.068 0.000 0.946 13 G HN 0.617 nan 8.290 nan 0.000 0.522 14 K N -0.803 119.625 120.400 0.046 0.000 2.032 14 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 14 K C 2.584 179.207 176.600 0.038 0.000 1.048 14 K CA 1.203 57.513 56.287 0.038 0.000 0.927 14 K CB -0.417 32.102 32.500 0.031 0.000 0.712 14 K HN 0.222 nan 8.250 nan 0.000 0.441 15 V N 1.695 121.634 119.914 0.041 0.000 2.343 15 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 15 V C 2.224 178.345 176.094 0.044 0.000 1.051 15 V CA 1.459 63.782 62.300 0.039 0.000 1.036 15 V CB -0.411 31.437 31.823 0.042 0.000 0.654 15 V HN 0.244 nan 8.190 nan 0.000 0.451 16 L N 0.358 121.615 121.223 0.057 0.000 2.056 16 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 16 L C 2.457 179.360 176.870 0.055 0.000 1.078 16 L CA 2.391 57.270 54.840 0.065 0.000 0.749 16 L CB -0.650 41.459 42.059 0.082 0.000 0.901 16 L HN 0.510 nan 8.230 nan 0.000 0.433 17 E N -0.812 119.418 120.200 0.050 0.000 2.012 17 E HA -0.309 4.041 4.350 -0.000 0.000 0.197 17 E C 2.082 178.703 176.600 0.034 0.000 1.007 17 E CA 1.824 58.250 56.400 0.042 0.000 0.816 17 E CB -0.322 29.401 29.700 0.038 0.000 0.762 17 E HN 0.652 nan 8.360 nan 0.000 0.451 18 Q N 0.134 119.952 119.800 0.030 0.000 2.133 18 Q HA -0.209 4.131 4.340 -0.000 0.000 0.208 18 Q C 1.723 177.735 176.000 0.019 0.000 0.991 18 Q CA 1.771 57.587 55.803 0.022 0.000 0.867 18 Q CB -0.140 28.610 28.738 0.020 0.000 0.911 18 Q HN 0.451 nan 8.270 nan 0.000 0.417 19 D N -0.098 120.315 120.400 0.022 0.000 2.349 19 D HA 0.006 4.646 4.640 -0.000 0.000 0.224 19 D C 1.571 177.882 176.300 0.019 0.000 1.029 19 D CA 0.448 54.457 54.000 0.015 0.000 0.879 19 D CB 0.309 41.115 40.800 0.010 0.000 0.906 19 D HN 0.253 nan 8.370 nan 0.000 0.528 20 L N 0.394 121.634 121.223 0.028 0.000 2.168 20 L HA -0.057 4.283 4.340 -0.000 0.000 0.203 20 L C 2.285 179.169 176.870 0.024 0.000 1.078 20 L CA 0.186 55.045 54.840 0.033 0.000 0.780 20 L CB 0.064 42.148 42.059 0.042 0.000 0.939 20 L HN -0.046 nan 8.230 nan 0.000 0.451 21 I N 0.784 121.367 120.570 0.021 0.000 2.068 21 I HA -0.348 3.822 4.170 -0.000 0.000 0.238 21 I C 2.333 178.457 176.117 0.011 0.000 1.046 21 I CA 1.828 63.138 61.300 0.016 0.000 1.306 21 I CB -1.269 36.740 38.000 0.015 0.000 1.023 21 I HN 0.348 nan 8.210 nan 0.000 0.399 22 K N 1.189 121.594 120.400 0.008 0.000 2.360 22 K HA -0.067 4.253 4.320 -0.000 0.000 0.201 22 K C 1.872 178.472 176.600 0.001 0.000 1.046 22 K CA 1.374 57.662 56.287 0.001 0.000 0.940 22 K CB -0.283 32.215 32.500 -0.004 0.000 0.748 22 K HN 0.360 nan 8.250 nan 0.000 0.465 23 A N 0.805 123.629 122.820 0.007 0.000 2.178 23 A HA 0.245 4.565 4.320 -0.000 0.000 0.211 23 A C 1.647 179.240 177.584 0.015 0.000 1.157 23 A CA 0.855 52.897 52.037 0.010 0.000 0.780 23 A CB -0.107 18.902 19.000 0.016 0.000 0.828 23 A HN 0.436 nan 8.150 nan 0.000 0.476 24 G N -1.467 107.341 108.800 0.014 0.000 2.201 24 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.212 24 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.212 24 G C 0.002 174.913 174.900 0.018 0.000 0.994 24 G CA 0.051 45.160 45.100 0.015 0.000 0.644 24 G HN 0.377 nan 8.290 nan 0.000 0.508 25 I N 1.792 122.375 120.570 0.022 0.000 2.306 25 I HA 0.350 4.520 4.170 -0.000 0.000 0.288 25 I C 1.171 177.301 176.117 0.023 0.000 1.036 25 I CA -0.462 60.853 61.300 0.025 0.000 1.221 25 I CB 1.400 39.419 38.000 0.033 0.000 1.385 25 I HN 0.222 nan 8.210 nan 0.000 0.472 26 K N 2.317 122.729 120.400 0.020 0.000 2.355 26 K HA 0.325 4.645 4.320 -0.000 0.000 0.198 26 K C 0.552 177.163 176.600 0.019 0.000 1.039 26 K CA -0.039 56.259 56.287 0.018 0.000 1.075 26 K CB 0.754 33.263 32.500 0.015 0.000 0.870 26 K HN 0.469 nan 8.250 nan 0.000 0.540 27 T N 0.534 115.100 114.554 0.019 0.000 2.841 27 T HA 0.271 4.621 4.350 -0.000 0.000 0.296 27 T C -2.460 172.252 174.700 0.020 0.000 1.166 27 T CA -1.919 60.192 62.100 0.018 0.000 1.007 27 T CB 1.798 70.675 68.868 0.015 0.000 1.253 27 T HN -0.324 nan 8.240 nan 0.000 0.511 28 P HA -0.018 nan 4.420 nan 0.000 0.219 28 P C 1.517 178.827 177.300 0.017 0.000 1.150 28 P CA 0.502 63.613 63.100 0.020 0.000 0.814 28 P CB 0.081 31.792 31.700 0.018 0.000 0.787 29 V N 0.018 119.940 119.914 0.014 0.000 2.358 29 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 29 V C 1.968 178.070 176.094 0.013 0.000 1.047 29 V CA 1.942 64.249 62.300 0.012 0.000 1.035 29 V CB -0.916 30.912 31.823 0.010 0.000 0.658 29 V HN 0.033 nan 8.190 nan 0.000 0.452 30 E N -0.129 120.080 120.200 0.015 0.000 2.058 30 E HA -0.238 4.111 4.350 -0.000 0.000 0.194 30 E C 2.076 178.687 176.600 0.018 0.000 0.997 30 E CA 1.691 58.101 56.400 0.016 0.000 0.801 30 E CB -0.309 29.401 29.700 0.017 0.000 0.746 30 E HN 0.572 nan 8.360 nan 0.000 0.450 31 L N 1.374 122.610 121.223 0.022 0.000 2.353 31 L HA -0.164 4.176 4.340 -0.000 0.000 0.220 31 L C 1.514 178.395 176.870 0.018 0.000 1.133 31 L CA 1.706 56.562 54.840 0.025 0.000 0.798 31 L CB -0.024 42.054 42.059 0.031 0.000 0.922 31 L HN -0.063 nan 8.230 nan 0.000 0.445 32 K N -1.070 119.338 120.400 0.013 0.000 2.323 32 K HA 0.014 4.334 4.320 -0.000 0.000 0.197 32 K C 1.390 177.992 176.600 0.003 0.000 1.043 32 K CA 0.855 57.147 56.287 0.007 0.000 0.997 32 K CB 0.091 32.595 32.500 0.007 0.000 0.807 32 K HN 0.324 nan 8.250 nan 0.000 0.497 33 D N 1.108 121.512 120.400 0.006 0.000 2.078 33 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 33 D C 1.809 178.110 176.300 0.002 0.000 0.990 33 D CA 1.629 55.631 54.000 0.004 0.000 0.827 33 D CB -0.052 40.752 40.800 0.007 0.000 0.975 33 D HN 0.059 nan 8.370 nan 0.000 0.451 34 V N -2.062 117.856 119.914 0.007 0.000 3.078 34 V HA 0.193 4.313 4.120 -0.000 0.000 0.265 34 V C 1.157 177.249 176.094 -0.004 0.000 1.122 34 V CA 0.577 62.881 62.300 0.007 0.000 1.141 34 V CB -1.402 30.433 31.823 0.021 0.000 0.735 34 V HN 0.303 nan 8.190 nan 0.000 0.498 35 G N 0.803 109.599 108.800 -0.008 0.000 2.888 35 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.441 35 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.441 35 G C 0.632 175.520 174.900 -0.019 0.000 1.461 35 G CA 0.694 45.780 45.100 -0.024 0.000 0.897 35 G HN 1.513 nan 8.290 nan 0.000 0.547 36 S N -0.360 115.316 115.700 -0.040 0.000 2.395 36 S HA -0.021 4.449 4.470 -0.000 0.000 0.225 36 S C 2.057 176.637 174.600 -0.033 0.000 1.027 36 S CA 1.717 59.902 58.200 -0.025 0.000 0.965 36 S CB -0.168 62.998 63.200 -0.057 0.000 0.812 36 S HN 0.832 nan 8.310 nan 0.000 0.482 37 K N 1.352 121.649 120.400 -0.171 0.000 2.044 37 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 37 K C 2.419 179.012 176.600 -0.013 0.000 1.049 37 K CA 1.956 58.048 56.287 -0.325 0.000 0.927 37 K CB -0.229 31.892 32.500 -0.631 0.000 0.713 37 K HN 0.758 nan 8.250 nan 0.000 0.443 38 E N 0.388 120.591 120.200 0.005 0.000 2.216 38 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 38 E C 1.843 178.517 176.600 0.124 0.000 0.988 38 E CA 0.761 57.213 56.400 0.086 0.000 0.834 38 E CB 0.029 29.754 29.700 0.043 0.000 0.772 38 E HN 0.289 nan 8.360 nan 0.000 0.479 39 A N 0.929 123.818 122.820 0.115 0.000 1.858 39 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 39 A C 2.035 179.726 177.584 0.179 0.000 1.190 39 A CA 1.332 53.442 52.037 0.122 0.000 0.617 39 A CB -1.000 18.062 19.000 0.104 0.000 0.827 39 A HN 0.528 nan 8.150 nan 0.000 0.443 40 F N 0.647 120.641 119.950 0.074 0.000 2.102 40 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 40 F C 1.892 177.798 175.800 0.176 0.000 1.105 40 F CA 1.806 59.876 58.000 0.116 0.000 1.239 40 F CB -0.297 38.773 39.000 0.116 0.000 0.991 40 F HN 0.231 nan 8.300 nan 0.000 0.474 41 L N 1.029 122.449 121.223 0.328 0.000 2.079 41 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 41 L C 2.253 179.222 176.870 0.164 0.000 1.081 41 L CA 1.826 56.797 54.840 0.218 0.000 0.752 41 L CB -1.093 41.138 42.059 0.288 0.000 0.896 41 L HN 0.085 nan 8.230 nan 0.000 0.433 42 R N -0.079 120.494 120.500 0.121 0.000 2.120 42 R HA -0.028 4.312 4.340 -0.000 0.000 0.234 42 R C 2.239 178.562 176.300 0.038 0.000 1.123 42 R CA 1.851 58.001 56.100 0.083 0.000 0.975 42 R CB -0.403 29.937 30.300 0.067 0.000 0.866 42 R HN 0.747 nan 8.270 nan 0.000 0.446 43 I N -3.589 116.975 120.570 -0.009 0.000 3.228 43 I HA 0.030 4.200 4.170 -0.000 0.000 0.279 43 I C 1.823 177.891 176.117 -0.083 0.000 1.221 43 I CA 0.327 61.596 61.300 -0.052 0.000 1.458 43 I CB -0.557 37.410 38.000 -0.055 0.000 1.105 43 I HN 0.148 nan 8.210 nan 0.000 0.445 44 W N 3.903 124.989 121.300 -0.358 0.000 2.318 44 W HA -0.284 4.376 4.660 -0.000 0.000 0.313 44 W C 2.490 178.892 176.519 -0.195 0.000 1.221 44 W CA 2.928 60.058 57.345 -0.358 0.000 1.266 44 W CB -0.257 28.946 29.460 -0.428 0.000 1.150 44 W HN 0.444 nan 8.180 nan 0.000 0.496 45 E N -0.444 119.729 120.200 -0.046 0.000 2.160 45 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 45 E C 1.655 178.104 176.600 -0.253 0.000 0.991 45 E CA 1.815 58.075 56.400 -0.234 0.000 0.810 45 E CB -0.769 28.916 29.700 -0.025 0.000 0.742 45 E HN 0.287 nan 8.360 nan 0.000 0.466 46 N N 0.524 119.124 118.700 -0.167 0.000 2.290 46 N HA -0.037 4.703 4.740 -0.000 0.000 0.179 46 N C -0.199 175.205 175.510 -0.177 0.000 1.016 46 N CA 1.226 54.191 53.050 -0.142 0.000 0.871 46 N CB 0.233 38.669 38.487 -0.084 0.000 0.987 46 N HN 0.156 nan 8.380 nan 0.000 0.431 47 D N -0.751 119.527 120.400 -0.203 0.000 2.378 47 D HA 0.116 4.756 4.640 -0.000 0.000 0.265 47 D C 0.640 176.770 176.300 -0.285 0.000 1.229 47 D CA -0.251 53.633 54.000 -0.194 0.000 0.914 47 D CB 0.468 41.205 40.800 -0.105 0.000 1.140 47 D HN -0.027 nan 8.370 nan 0.000 0.516 48 S N 2.072 117.500 115.700 -0.454 0.000 2.448 48 S HA -0.216 4.254 4.470 -0.000 0.000 0.247 48 S C 1.037 175.508 174.600 -0.215 0.000 1.033 48 S CA 1.636 59.441 58.200 -0.658 0.000 1.003 48 S CB -0.270 62.621 63.200 -0.515 0.000 0.786 48 S HN 0.372 nan 8.310 nan 0.000 0.495 49 S N 0.586 116.233 115.700 -0.089 0.000 2.460 49 S HA 0.575 5.045 4.470 -0.000 0.000 0.211 49 S C -0.583 174.066 174.600 0.081 0.000 1.312 49 S CA -0.617 57.608 58.200 0.042 0.000 1.256 49 S CB 0.563 63.774 63.200 0.017 0.000 1.086 49 S HN 0.338 nan 8.310 nan 0.000 0.507 50 V N 2.277 122.267 119.914 0.128 0.000 2.370 50 V HA 0.365 4.485 4.120 -0.000 0.000 0.283 50 V C 0.685 176.944 176.094 0.275 0.000 1.023 50 V CA -0.799 61.577 62.300 0.126 0.000 0.857 50 V CB 0.031 31.863 31.823 0.015 0.000 0.985 50 V HN 0.938 nan 8.190 nan 0.000 0.443 54 E N 1.503 121.631 120.200 -0.121 0.000 2.358 54 E HA 0.128 4.478 4.350 -0.000 0.000 0.195 54 E C 1.732 178.292 176.600 -0.067 0.000 1.010 54 E CA 0.424 56.824 56.400 0.000 0.000 0.856 54 E CB -0.072 29.729 29.700 0.168 0.000 0.795 54 E HN 0.426 nan 8.360 nan 0.000 0.504 55 L N -0.173 120.822 121.223 -0.380 0.000 2.131 55 L HA -0.061 4.279 4.340 -0.000 0.000 0.206 55 L C 1.928 178.536 176.870 -0.436 0.000 1.087 55 L CA 1.234 55.693 54.840 -0.635 0.000 0.767 55 L CB -0.346 40.965 42.059 -1.247 0.000 0.917 55 L HN -0.096 nan 8.230 nan 0.000 0.441 56 Y N 0.201 120.175 120.300 -0.543 0.000 2.089 56 Y HA -0.158 4.392 4.550 -0.000 0.000 0.282 56 Y C 2.693 178.325 175.900 -0.447 0.000 1.139 56 Y CA 1.093 58.832 58.100 -0.602 0.000 1.123 56 Y CB -1.515 36.225 38.460 -1.199 0.000 0.980 56 Y HN 0.269 nan 8.280 nan 0.000 0.493 57 A N 0.372 122.971 122.820 -0.369 0.000 1.915 57 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 57 A C 2.334 179.967 177.584 0.081 0.000 1.198 57 A CA 2.388 54.434 52.037 0.015 0.000 0.647 57 A CB -1.342 17.729 19.000 0.119 0.000 0.825 57 A HN 0.490 nan 8.150 nan 0.000 0.456 58 L N -1.408 119.831 121.223 0.026 0.000 2.027 58 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 58 L C 2.643 179.529 176.870 0.026 0.000 1.074 58 L CA 1.700 56.566 54.840 0.042 0.000 0.745 58 L CB -0.588 41.499 42.059 0.048 0.000 0.898 58 L HN 0.482 nan 8.230 nan 0.000 0.433 59 E N 0.836 121.033 120.200 -0.005 0.000 2.110 59 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 59 E C 2.148 178.769 176.600 0.034 0.000 0.988 59 E CA 1.438 57.837 56.400 -0.003 0.000 0.804 59 E CB -0.432 29.256 29.700 -0.019 0.000 0.745 59 E HN 0.333 nan 8.360 nan 0.000 0.458 60 G N 0.321 109.168 108.800 0.078 0.000 2.440 60 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 60 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 60 G C 1.700 176.643 174.900 0.071 0.000 1.154 60 G CA 1.290 46.456 45.100 0.111 0.000 0.767 60 G HN 0.469 nan 8.290 nan 0.000 0.552 61 A N 0.618 123.482 122.820 0.073 0.000 1.858 61 A HA 0.010 4.329 4.320 -0.000 0.000 0.216 61 A C 2.768 180.372 177.584 0.033 0.000 1.190 61 A CA 3.004 55.074 52.037 0.055 0.000 0.617 61 A CB -1.063 17.974 19.000 0.061 0.000 0.827 61 A HN 0.910 nan 8.150 nan 0.000 0.443 62 V N -1.296 118.632 119.914 0.024 0.000 2.231 62 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 62 V C 1.237 177.337 176.094 0.010 0.000 1.054 62 V CA 1.688 63.996 62.300 0.013 0.000 1.015 62 V CB -1.613 30.212 31.823 0.003 0.000 0.638 62 V HN 0.658 nan 8.190 nan 0.000 0.444 63 Q N 0.984 120.788 119.800 0.008 0.000 2.584 63 Q HA 0.386 4.726 4.340 -0.000 0.000 0.235 63 Q C 0.831 176.835 176.000 0.007 0.000 1.079 63 Q CA 0.418 56.224 55.803 0.004 0.000 0.977 63 Q CB 0.185 28.925 28.738 0.003 0.000 1.293 63 Q HN 0.628 nan 8.270 nan 0.000 0.553 64 G N 1.225 110.026 108.800 0.001 0.000 4.178 64 G HA2 0.430 4.390 3.960 -0.000 0.000 0.287 64 G HA3 0.430 4.390 3.960 -0.000 0.000 0.287 64 G C -0.133 174.762 174.900 -0.008 0.000 1.293 64 G CA -0.086 45.014 45.100 0.001 0.000 1.393 64 G HN 0.496 nan 8.290 nan 0.000 0.623 65 I N -4.438 116.126 120.570 -0.010 0.000 3.191 65 I HA 0.660 4.830 4.170 -0.000 0.000 0.313 65 I C -0.681 175.402 176.117 -0.056 0.000 1.193 65 I CA -1.881 59.394 61.300 -0.042 0.000 0.968 65 I CB 1.783 39.745 38.000 -0.063 0.000 1.262 65 I HN -0.216 nan 8.210 nan 0.000 0.456 66 R N 3.067 123.472 120.500 -0.158 0.000 2.401 66 R HA 0.105 4.445 4.340 -0.000 0.000 0.299 66 R C 0.955 177.050 176.300 -0.342 0.000 1.064 66 R CA -0.104 55.839 56.100 -0.262 0.000 1.000 66 R CB 0.517 30.579 30.300 -0.396 0.000 0.973 66 R HN 0.862 nan 8.270 nan 0.000 0.438 67 W N 5.400 126.573 121.300 -0.212 0.000 2.359 67 W HA -0.243 4.417 4.660 0.000 0.000 0.275 67 W C 0.927 177.296 176.519 -0.250 0.000 1.217 67 W CA 1.188 58.421 57.345 -0.186 0.000 1.196 67 W CB -0.587 28.835 29.460 -0.064 0.000 1.129 67 W HN 0.764 nan 8.180 nan 0.000 0.566 68 H N -0.158 118.748 119.070 -0.274 0.000 2.561 68 H HA 0.153 4.709 4.556 0.000 0.000 0.278 68 H C 1.810 177.073 175.328 -0.109 0.000 1.014 68 H CA 1.133 57.022 56.048 -0.265 0.000 1.211 68 H CB -0.939 28.550 29.762 -0.455 0.000 1.365 68 H HN 0.208 nan 8.280 nan 0.000 0.594 69 G N 1.445 110.056 108.800 -0.315 0.000 3.337 69 G HA2 0.218 4.178 3.960 -0.000 0.000 0.246 69 G HA3 0.218 4.178 3.960 -0.000 0.000 0.246 69 G C 0.079 174.942 174.900 -0.062 0.000 1.131 69 G CA -0.383 44.635 45.100 -0.137 0.000 0.773 69 G HN 0.062 nan 8.290 nan 0.000 0.544 70 L N 2.185 123.389 121.223 -0.031 0.000 2.397 70 L HA 0.247 4.587 4.340 -0.000 0.000 0.271 70 L C 0.374 177.239 176.870 -0.008 0.000 1.148 70 L CA -1.154 53.681 54.840 -0.007 0.000 0.825 70 L CB 1.016 43.081 42.059 0.010 0.000 1.117 70 L HN 0.399 nan 8.230 nan 0.000 0.456 71 D N 1.070 121.468 120.400 -0.004 0.000 2.423 71 D HA -0.007 4.633 4.640 -0.000 0.000 0.238 71 D C 0.994 177.294 176.300 0.001 0.000 1.142 71 D CA -0.105 53.894 54.000 -0.002 0.000 0.884 71 D CB 0.486 41.285 40.800 -0.001 0.000 1.199 71 D HN 0.705 nan 8.370 nan 0.000 0.438 72 E N 1.504 121.706 120.200 0.003 0.000 2.204 72 E HA -0.295 4.055 4.350 -0.000 0.000 0.195 72 E C 1.734 178.344 176.600 0.017 0.000 0.990 72 E CA 1.043 57.448 56.400 0.009 0.000 0.821 72 E CB -0.302 29.404 29.700 0.010 0.000 0.750 72 E HN 0.555 nan 8.360 nan 0.000 0.477 73 A N 2.312 125.140 122.820 0.012 0.000 1.858 73 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 73 A C 2.226 179.821 177.584 0.018 0.000 1.190 73 A CA 1.728 53.773 52.037 0.013 0.000 0.617 73 A CB -0.527 18.477 19.000 0.006 0.000 0.827 73 A HN 0.191 nan 8.150 nan 0.000 0.443 74 K N -0.181 120.228 120.400 0.015 0.000 2.209 74 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 74 K C 1.949 178.583 176.600 0.056 0.000 1.048 74 K CA 1.483 57.780 56.287 0.018 0.000 0.940 74 K CB -0.116 32.388 32.500 0.007 0.000 0.729 74 K HN 0.465 nan 8.250 nan 0.000 0.451 75 K N 0.280 120.727 120.400 0.078 0.000 2.097 75 K HA -0.132 4.187 4.320 -0.000 0.000 0.205 75 K C 2.048 178.752 176.600 0.174 0.000 1.050 75 K CA 1.075 57.479 56.287 0.195 0.000 0.938 75 K CB -0.117 32.421 32.500 0.064 0.000 0.718 75 K HN 0.110 nan 8.250 nan 0.000 0.442 76 I N 1.903 122.528 120.570 0.091 0.000 2.286 76 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 76 I C 2.450 178.599 176.117 0.053 0.000 1.115 76 I CA 1.452 62.793 61.300 0.068 0.000 1.392 76 I CB -0.013 38.014 38.000 0.044 0.000 1.065 76 I HN 0.197 nan 8.210 nan 0.000 0.418 77 E N 0.042 120.265 120.200 0.038 0.000 2.047 77 E HA -0.229 4.120 4.350 -0.000 0.000 0.191 77 E C 2.159 178.775 176.600 0.025 0.000 0.987 77 E CA 1.149 57.562 56.400 0.022 0.000 0.799 77 E CB -0.088 29.608 29.700 -0.007 0.000 0.752 77 E HN 0.325 nan 8.360 nan 0.000 0.449 78 L N 1.778 123.005 121.223 0.006 0.000 2.017 78 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 78 L C 2.515 179.359 176.870 -0.044 0.000 1.073 78 L CA 1.881 56.690 54.840 -0.052 0.000 0.745 78 L CB -1.108 40.899 42.059 -0.088 0.000 0.894 78 L HN 0.145 nan 8.230 nan 0.000 0.432 79 K N 0.106 120.485 120.400 -0.035 0.000 1.987 79 K HA -0.279 4.041 4.320 -0.000 0.000 0.216 79 K C 2.234 178.847 176.600 0.022 0.000 1.051 79 K CA 2.112 58.370 56.287 -0.050 0.000 0.942 79 K CB -0.236 32.281 32.500 0.029 0.000 0.722 79 K HN 0.165 nan 8.250 nan 0.000 0.444 80 K N -0.180 120.246 120.400 0.044 0.000 2.127 80 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 80 K C 2.047 178.680 176.600 0.054 0.000 1.047 80 K CA 1.952 58.266 56.287 0.044 0.000 0.927 80 K CB -0.372 32.156 32.500 0.047 0.000 0.716 80 K HN 0.291 nan 8.250 nan 0.000 0.450 81 F N 1.269 121.169 119.950 -0.083 0.000 2.259 81 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 81 F C 2.399 178.122 175.800 -0.129 0.000 1.088 81 F CA 1.644 59.577 58.000 -0.110 0.000 1.358 81 F CB -0.347 38.577 39.000 -0.127 0.000 1.040 81 F HN 0.209 nan 8.300 nan 0.000 0.505 82 H N 0.370 119.312 119.070 -0.213 0.000 2.357 82 H HA -0.118 4.438 4.556 0.000 0.000 0.301 82 H C 1.945 177.107 175.328 -0.276 0.000 1.082 82 H CA 1.995 57.858 56.048 -0.308 0.000 1.342 82 H CB -0.154 29.465 29.762 -0.238 0.000 1.389 82 H HN 0.422 nan 8.280 nan 0.000 0.511 83 Q N 0.081 119.821 119.800 -0.101 0.000 2.124 83 Q HA -0.097 4.242 4.340 -0.000 0.000 0.202 83 Q C 2.573 178.447 176.000 -0.210 0.000 0.977 83 Q CA 1.574 57.312 55.803 -0.108 0.000 0.850 83 Q CB 0.113 28.836 28.738 -0.024 0.000 0.901 83 Q HN 0.349 nan 8.270 nan 0.000 0.429 84 S N 0.545 116.091 115.700 -0.257 0.000 2.382 84 S HA -0.047 4.423 4.470 -0.000 0.000 0.228 84 S C 0.898 175.258 174.600 -0.400 0.000 1.027 84 S CA 0.346 58.382 58.200 -0.274 0.000 0.991 84 S CB -0.121 62.925 63.200 -0.257 0.000 0.823 84 S HN 0.294 nan 8.310 nan 0.000 0.469 85 L N 2.833 123.670 121.223 -0.643 0.000 2.540 85 L HA 0.006 4.346 4.340 -0.000 0.000 0.276 85 L C 0.868 177.479 176.870 -0.432 0.000 1.212 85 L CA -0.116 54.240 54.840 -0.807 0.000 0.893 85 L CB 0.050 41.389 42.059 -1.199 0.000 1.138 85 L HN 0.250 nan 8.230 nan 0.000 0.491 86 E N 0.000 120.080 120.200 -0.199 0.000 0.000 86 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 86 E CA 0.000 56.419 56.400 0.032 0.000 0.000 86 E CB 0.000 29.874 29.700 0.290 0.000 0.000 86 E HN 0.000 nan 8.360 nan 0.000 0.000