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 2fz6_1_D DATA FIRST_RESID 6 DATA SEQUENCE NVcPPGLFSN PQccATQVLG LIGLDcKVPS QNVYDGTDFR NVcAKTGAQP DATA SEQUENCE LccVAPVAGQ ALLcQTAVG 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 N HA 0.000 nan 4.740 nan 0.000 0.000 6 N C 0.000 175.547 175.510 0.061 0.000 0.000 6 N CA 0.000 53.095 53.050 0.075 0.000 0.000 6 N CB 0.000 38.567 38.487 0.134 0.000 0.000 7 V N -2.539 117.411 119.914 0.061 0.000 3.219 7 V HA 0.584 4.704 4.120 -0.000 0.000 0.240 7 V C 0.364 176.406 176.094 -0.087 0.000 1.222 7 V CA 0.266 62.535 62.300 -0.052 0.000 1.181 7 V CB 0.099 31.930 31.823 0.012 0.000 0.941 7 V HN 0.346 nan 8.190 nan 0.000 0.471 8 c N 3.002 121.609 118.600 0.012 0.000 2.493 8 c HA 0.844 5.414 4.570 -0.000 0.000 0.326 8 c C -2.078 172.043 174.090 0.051 0.000 1.200 8 c CA -0.826 55.524 56.329 0.034 0.000 1.739 8 c CB 1.597 44.162 42.510 0.091 0.000 2.300 8 c HN 0.559 nan 8.230 nan 0.000 0.500 9 P HA 0.504 nan 4.420 nan 0.000 0.304 9 P C -2.309 175.046 177.300 0.093 0.000 1.310 9 P CA -0.798 62.340 63.100 0.064 0.000 0.796 9 P CB 0.105 31.835 31.700 0.050 0.000 1.297 10 P HA -0.035 nan 4.420 nan 0.000 0.248 10 P C 0.964 178.326 177.300 0.102 0.000 1.331 10 P CA 0.790 63.933 63.100 0.071 0.000 0.699 10 P CB -0.916 30.815 31.700 0.052 0.000 1.196 11 G N -0.359 108.491 108.800 0.082 0.000 2.582 11 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.300 11 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.300 11 G C 0.722 175.587 174.900 -0.058 0.000 1.300 11 G CA 0.799 45.935 45.100 0.060 0.000 0.959 11 G HN 0.464 nan 8.290 nan 0.000 0.548 12 L N -0.374 120.678 121.223 -0.285 0.000 2.592 12 L HA 0.382 4.722 4.340 -0.000 0.000 0.227 12 L C 1.036 177.661 176.870 -0.408 0.000 1.127 12 L CA 0.069 54.681 54.840 -0.380 0.000 0.884 12 L CB 0.053 41.824 42.059 -0.480 0.000 1.065 12 L HN 0.279 nan 8.230 nan 0.000 0.457 13 F N -0.199 119.756 119.950 0.008 0.000 2.705 13 F HA 0.097 4.624 4.527 -0.000 0.000 0.355 13 F C 1.960 177.769 175.800 0.015 0.000 1.172 13 F CA -0.010 57.995 58.000 0.009 0.000 1.332 13 F CB -0.456 38.544 39.000 0.000 0.000 1.621 13 F HN 0.007 nan 8.300 nan 0.000 0.605 14 S N 0.586 116.345 115.700 0.097 0.000 2.377 14 S HA -0.047 4.423 4.470 -0.000 0.000 0.223 14 S C 0.752 175.413 174.600 0.103 0.000 1.030 14 S CA 0.400 58.650 58.200 0.082 0.000 0.970 14 S CB -0.220 63.002 63.200 0.037 0.000 0.830 14 S HN 0.427 nan 8.310 nan 0.000 0.473 15 N N 2.664 121.428 118.700 0.106 0.000 2.455 15 N HA 0.348 5.088 4.740 -0.000 0.000 0.280 15 N C -2.685 172.926 175.510 0.169 0.000 1.055 15 N CA -1.767 51.354 53.050 0.118 0.000 0.961 15 N CB 1.494 40.033 38.487 0.086 0.000 1.121 15 N HN 0.253 nan 8.380 nan 0.000 0.476 16 P HA 0.086 nan 4.420 nan 0.000 0.211 16 P C -0.847 176.694 177.300 0.402 0.000 1.833 16 P CA -0.332 63.017 63.100 0.416 0.000 0.938 16 P CB 0.229 32.228 31.700 0.499 0.000 1.808 17 Q N 0.000 119.944 119.800 0.239 0.000 2.454 17 Q HA 0.099 4.439 4.340 -0.000 0.000 0.247 17 Q C 0.058 176.145 176.000 0.144 0.000 1.028 17 Q CA 0.180 56.061 55.803 0.130 0.000 0.910 17 Q CB 0.375 29.171 28.738 0.097 0.000 1.276 17 Q HN 0.227 nan 8.270 nan 0.000 0.489 18 c N 2.157 120.781 118.600 0.039 0.000 2.251 18 c HA 0.469 5.039 4.570 -0.000 0.000 0.323 18 c C -0.085 174.033 174.090 0.046 0.000 1.241 18 c CA -0.655 55.700 56.329 0.043 0.000 1.601 18 c CB -0.377 42.099 42.510 -0.057 0.000 2.251 18 c HN 0.698 nan 8.230 nan 0.000 0.488 19 c N 2.901 121.542 118.600 0.068 0.000 2.411 19 c HA 0.570 5.140 4.570 -0.000 0.000 0.330 19 c C 1.666 175.779 174.090 0.038 0.000 1.224 19 c CA -0.455 55.904 56.329 0.050 0.000 1.770 19 c CB 1.034 43.578 42.510 0.058 0.000 2.297 19 c HN 1.032 nan 8.230 nan 0.000 0.507 20 A N 2.426 125.261 122.820 0.026 0.000 1.972 20 A HA 0.151 4.471 4.320 -0.000 0.000 0.219 20 A C 0.872 178.468 177.584 0.021 0.000 1.169 20 A CA 1.763 53.812 52.037 0.020 0.000 0.635 20 A CB -0.281 18.728 19.000 0.015 0.000 0.810 20 A HN 0.922 nan 8.150 nan 0.000 0.446 21 T N -2.534 112.034 114.554 0.023 0.000 2.749 21 T HA 0.434 4.784 4.350 -0.000 0.000 0.310 21 T C -1.031 173.684 174.700 0.024 0.000 1.496 21 T CA -0.541 61.572 62.100 0.021 0.000 1.006 21 T CB 1.391 70.268 68.868 0.015 0.000 1.457 21 T HN 0.268 nan 8.240 nan 0.000 0.497 22 Q N 1.974 121.786 119.800 0.019 0.000 2.508 22 Q HA 0.596 4.936 4.340 -0.000 0.000 0.247 22 Q C -0.522 175.485 176.000 0.011 0.000 1.047 22 Q CA -0.748 55.065 55.803 0.016 0.000 0.783 22 Q CB 0.355 29.098 28.738 0.008 0.000 1.172 22 Q HN 0.664 nan 8.270 nan 0.000 0.515 23 V N 1.694 121.616 119.914 0.014 0.000 2.732 23 V HA 0.326 4.446 4.120 -0.000 0.000 0.297 23 V C 0.985 177.085 176.094 0.010 0.000 1.060 23 V CA -0.442 61.864 62.300 0.011 0.000 1.038 23 V CB 0.648 32.478 31.823 0.012 0.000 1.003 23 V HN 1.031 nan 8.190 nan 0.000 0.481 24 L N 1.954 123.181 121.223 0.007 0.000 4.429 24 L HA -0.219 4.121 4.340 -0.000 0.000 0.422 24 L C 1.524 178.395 176.870 0.003 0.000 1.149 24 L CA 0.649 55.492 54.840 0.006 0.000 0.972 24 L CB -2.023 40.041 42.059 0.010 0.000 2.059 24 L HN 1.571 nan 8.230 nan 0.000 0.870 25 G N 0.626 109.426 108.800 -0.001 0.000 2.258 25 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.274 25 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.274 25 G C 0.550 175.444 174.900 -0.011 0.000 1.021 25 G CA 0.899 45.993 45.100 -0.010 0.000 0.798 25 G HN 1.062 nan 8.290 nan 0.000 0.507 26 L N -3.911 117.315 121.223 0.005 0.000 4.013 26 L HA 0.678 5.018 4.340 -0.000 0.000 0.387 26 L C -0.113 176.783 176.870 0.045 0.000 1.204 26 L CA -0.572 54.279 54.840 0.018 0.000 1.313 26 L CB 0.187 42.261 42.059 0.025 0.000 1.538 26 L HN 0.035 nan 8.230 nan 0.000 0.625 27 I N 1.128 121.721 120.570 0.038 0.000 2.582 27 I HA 0.672 4.842 4.170 -0.000 0.000 0.292 27 I C 0.316 176.459 176.117 0.044 0.000 1.066 27 I CA -0.776 60.553 61.300 0.048 0.000 1.053 27 I CB 2.119 40.142 38.000 0.038 0.000 1.241 27 I HN 0.088 nan 8.210 nan 0.000 0.421 28 G N 6.507 115.339 108.800 0.053 0.000 2.320 28 G HA2 0.614 4.574 3.960 -0.000 0.000 0.300 28 G HA3 0.614 4.574 3.960 -0.000 0.000 0.300 28 G C -0.692 174.231 174.900 0.038 0.000 1.126 28 G CA -0.395 44.734 45.100 0.049 0.000 0.896 28 G HN 0.407 nan 8.290 nan 0.000 0.436 29 L N 2.732 123.974 121.223 0.031 0.000 2.295 29 L HA 0.308 4.648 4.340 -0.000 0.000 0.285 29 L C -0.261 176.623 176.870 0.023 0.000 1.035 29 L CA -0.763 54.092 54.840 0.024 0.000 0.806 29 L CB 1.398 43.469 42.059 0.020 0.000 1.214 29 L HN 0.548 nan 8.230 nan 0.000 0.426 30 D N 1.457 121.869 120.400 0.019 0.000 2.746 30 D HA -0.166 4.474 4.640 -0.000 0.000 0.241 30 D C -0.496 175.815 176.300 0.019 0.000 1.140 30 D CA 0.505 54.515 54.000 0.016 0.000 0.707 30 D CB -0.882 39.925 40.800 0.013 0.000 1.034 30 D HN 0.416 nan 8.370 nan 0.000 0.423 31 c N 1.204 119.818 118.600 0.024 0.000 2.401 31 c HA 0.640 5.210 4.570 -0.000 0.000 0.365 31 c C 0.785 174.888 174.090 0.020 0.000 1.250 31 c CA -0.329 56.018 56.329 0.030 0.000 2.131 31 c CB 0.976 43.512 42.510 0.043 0.000 2.445 31 c HN 0.449 nan 8.230 nan 0.000 0.550 32 K N 0.907 121.317 120.400 0.016 0.000 2.543 32 K HA 0.587 4.907 4.320 -0.000 0.000 0.255 32 K C -0.648 175.945 176.600 -0.011 0.000 0.934 32 K CA -0.802 55.486 56.287 0.002 0.000 0.810 32 K CB 0.469 32.965 32.500 -0.007 0.000 1.315 32 K HN 0.606 nan 8.250 nan 0.000 0.433 33 V N -0.103 119.801 119.914 -0.016 0.000 2.872 33 V HA 0.145 4.265 4.120 -0.000 0.000 0.302 33 V C -1.993 174.046 176.094 -0.090 0.000 1.166 33 V CA -0.562 61.714 62.300 -0.041 0.000 1.298 33 V CB -0.790 31.013 31.823 -0.032 0.000 0.894 33 V HN 0.879 nan 8.190 nan 0.000 0.509 34 P HA 0.267 nan 4.420 nan 0.000 0.274 34 P C 0.490 177.678 177.300 -0.187 0.000 1.246 34 P CA -0.269 62.682 63.100 -0.248 0.000 0.795 34 P CB 1.125 32.511 31.700 -0.523 0.000 1.006 35 S N -0.679 114.919 115.700 -0.169 0.000 2.388 35 S HA -0.027 4.443 4.470 -0.000 0.000 0.223 35 S C 1.005 175.527 174.600 -0.129 0.000 1.034 35 S CA 0.679 58.807 58.200 -0.121 0.000 0.963 35 S CB -0.169 62.976 63.200 -0.092 0.000 0.827 35 S HN 0.524 nan 8.310 nan 0.000 0.481 36 Q N 1.016 120.719 119.800 -0.161 0.000 2.194 36 Q HA 0.350 4.690 4.340 -0.000 0.000 0.245 36 Q C -0.814 175.070 176.000 -0.194 0.000 0.993 36 Q CA -0.698 55.016 55.803 -0.148 0.000 0.930 36 Q CB 0.396 29.057 28.738 -0.127 0.000 1.238 36 Q HN 0.063 nan 8.270 nan 0.000 0.486 37 N N 0.986 119.569 118.700 -0.194 0.000 3.188 37 N HA 0.202 4.942 4.740 -0.000 0.000 0.279 37 N C -1.567 173.668 175.510 -0.459 0.000 1.213 37 N CA 0.099 52.979 53.050 -0.284 0.000 1.138 37 N CB 0.609 38.990 38.487 -0.177 0.000 1.417 37 N HN 0.168 nan 8.380 nan 0.000 0.526 38 V N 2.600 122.209 119.914 -0.508 0.000 2.495 38 V HA 0.423 4.543 4.120 -0.000 0.000 0.298 38 V C -1.305 174.507 176.094 -0.470 0.000 1.031 38 V CA -0.644 61.407 62.300 -0.415 0.000 0.871 38 V CB 1.095 32.814 31.823 -0.173 0.000 0.988 38 V HN 0.354 nan 8.190 nan 0.000 0.432 39 Y N 3.994 124.340 120.300 0.077 0.000 2.562 39 Y HA 0.667 5.217 4.550 -0.000 0.000 0.363 39 Y C -0.339 175.610 175.900 0.083 0.000 0.991 39 Y CA -1.255 56.900 58.100 0.091 0.000 1.121 39 Y CB 0.264 38.760 38.460 0.059 0.000 1.159 39 Y HN 0.789 nan 8.280 nan 0.000 0.651 40 D N -2.134 118.384 120.400 0.198 0.000 2.746 40 D HA 0.293 4.933 4.640 -0.000 0.000 0.211 40 D C 0.269 176.642 176.300 0.121 0.000 1.242 40 D CA -1.037 53.044 54.000 0.135 0.000 0.790 40 D CB 0.637 41.503 40.800 0.109 0.000 1.744 40 D HN 0.296 nan 8.370 nan 0.000 0.520 41 G N 0.832 109.664 108.800 0.054 0.000 3.324 41 G HA2 0.253 4.213 3.960 -0.000 0.000 0.232 41 G HA3 0.253 4.213 3.960 -0.000 0.000 0.232 41 G C 0.444 175.363 174.900 0.032 0.000 1.213 41 G CA 0.891 45.994 45.100 0.004 0.000 1.637 41 G HN 0.597 nan 8.290 nan 0.000 0.572 42 T N -2.698 111.899 114.554 0.072 0.000 3.388 42 T HA 0.074 4.424 4.350 -0.000 0.000 0.254 42 T C 1.314 176.061 174.700 0.079 0.000 1.002 42 T CA 0.296 62.431 62.100 0.058 0.000 1.164 42 T CB 0.235 69.127 68.868 0.040 0.000 1.184 42 T HN 0.077 nan 8.240 nan 0.000 0.399 43 D N 0.295 120.741 120.400 0.077 0.000 2.355 43 D HA 0.260 4.900 4.640 -0.000 0.000 0.218 43 D C 1.249 177.599 176.300 0.085 0.000 1.004 43 D CA -0.046 53.988 54.000 0.056 0.000 0.880 43 D CB -0.190 40.620 40.800 0.017 0.000 0.911 43 D HN 0.164 nan 8.370 nan 0.000 0.528 44 F N 1.406 121.341 119.950 -0.024 0.000 2.126 44 F HA -0.122 4.405 4.527 0.000 0.000 0.299 44 F C 1.988 177.778 175.800 -0.017 0.000 1.096 44 F CA 1.450 59.435 58.000 -0.024 0.000 1.255 44 F CB 0.065 39.056 39.000 -0.014 0.000 0.997 44 F HN -0.120 nan 8.300 nan 0.000 0.479 45 R N 0.019 120.688 120.500 0.282 0.000 2.062 45 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 45 R C 1.978 178.333 176.300 0.092 0.000 1.128 45 R CA 1.389 57.592 56.100 0.171 0.000 0.960 45 R CB -0.774 29.583 30.300 0.095 0.000 0.855 45 R HN 0.397 nan 8.270 nan 0.000 0.432 46 N N 0.670 119.408 118.700 0.062 0.000 2.188 46 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 46 N C 2.013 177.527 175.510 0.008 0.000 1.018 46 N CA 1.034 54.101 53.050 0.028 0.000 0.858 46 N CB -0.195 38.304 38.487 0.019 0.000 0.989 46 N HN -0.008 nan 8.380 nan 0.000 0.426 47 V N 1.454 121.364 119.914 -0.006 0.000 2.255 47 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 47 V C 2.699 178.767 176.094 -0.044 0.000 1.051 47 V CA 1.405 63.674 62.300 -0.052 0.000 1.018 47 V CB -0.589 31.162 31.823 -0.120 0.000 0.641 47 V HN 0.385 nan 8.190 nan 0.000 0.445 48 c N -0.080 118.507 118.600 -0.022 0.000 2.432 48 c HA -0.123 4.447 4.570 -0.000 0.000 0.277 48 c C 3.032 177.130 174.090 0.014 0.000 1.249 48 c CA 0.908 57.240 56.329 0.005 0.000 1.725 48 c CB -1.237 41.323 42.510 0.083 0.000 2.028 48 c HN 0.644 nan 8.230 nan 0.000 0.477 49 A N -0.393 122.441 122.820 0.023 0.000 2.125 49 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 49 A C 2.116 179.703 177.584 0.004 0.000 1.156 49 A CA 1.315 53.362 52.037 0.016 0.000 0.671 49 A CB -0.494 18.517 19.000 0.019 0.000 0.794 49 A HN 0.719 nan 8.150 nan 0.000 0.459 50 K N -1.266 119.131 120.400 -0.005 0.000 2.103 50 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 50 K C 1.677 178.271 176.600 -0.010 0.000 1.048 50 K CA 1.691 57.972 56.287 -0.011 0.000 0.930 50 K CB -0.177 32.310 32.500 -0.021 0.000 0.716 50 K HN 0.441 nan 8.250 nan 0.000 0.444 51 T N -1.328 113.220 114.554 -0.010 0.000 3.069 51 T HA 0.159 4.509 4.350 -0.000 0.000 0.252 51 T C 0.805 175.505 174.700 -0.001 0.000 1.053 51 T CA 0.746 62.841 62.100 -0.009 0.000 0.964 51 T CB 0.150 69.009 68.868 -0.015 0.000 1.005 51 T HN 0.475 nan 8.240 nan 0.000 0.532 52 G N 1.100 109.902 108.800 0.003 0.000 2.153 52 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.252 52 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.252 52 G C 0.343 175.250 174.900 0.012 0.000 0.994 52 G CA 0.324 45.429 45.100 0.007 0.000 0.698 52 G HN 0.953 nan 8.290 nan 0.000 0.521 53 A N -1.140 121.689 122.820 0.015 0.000 2.336 53 A HA 0.871 5.191 4.320 -0.000 0.000 0.291 53 A C 0.380 177.988 177.584 0.039 0.000 1.266 53 A CA -0.130 51.922 52.037 0.025 0.000 0.891 53 A CB 0.653 19.668 19.000 0.024 0.000 1.366 53 A HN 0.467 nan 8.150 nan 0.000 0.507 54 Q N -0.486 119.347 119.800 0.056 0.000 2.451 54 Q HA 0.454 4.794 4.340 -0.000 0.000 0.281 54 Q C -2.873 173.204 176.000 0.128 0.000 1.099 54 Q CA -1.900 53.946 55.803 0.071 0.000 0.806 54 Q CB 2.199 30.962 28.738 0.043 0.000 1.419 54 Q HN 0.522 nan 8.270 nan 0.000 0.427 55 P HA 0.402 nan 4.420 nan 0.000 0.292 55 P C -0.930 176.394 177.300 0.040 0.000 1.326 55 P CA -0.119 63.125 63.100 0.241 0.000 0.787 55 P CB 0.659 32.441 31.700 0.138 0.000 0.903 56 L N 3.227 124.513 121.223 0.105 0.000 2.393 56 L HA 0.551 4.891 4.340 -0.000 0.000 0.260 56 L C -0.527 176.379 176.870 0.060 0.000 1.002 56 L CA -0.869 53.987 54.840 0.027 0.000 0.818 56 L CB 2.426 44.521 42.059 0.060 0.000 1.369 56 L HN 0.276 nan 8.230 nan 0.000 0.412 57 c N 1.255 119.870 118.600 0.025 0.000 2.271 57 c HA 0.617 5.187 4.570 -0.000 0.000 0.323 57 c C 0.311 174.554 174.090 0.255 0.000 1.245 57 c CA -0.708 55.687 56.329 0.110 0.000 1.548 57 c CB 0.086 42.629 42.510 0.055 0.000 2.214 57 c HN 0.769 nan 8.230 nan 0.000 0.477 58 c N 2.546 121.292 118.600 0.244 0.000 2.401 58 c HA 0.757 5.327 4.570 -0.000 0.000 0.356 58 c C 0.919 175.093 174.090 0.139 0.000 1.192 58 c CA -0.626 55.858 56.329 0.259 0.000 2.028 58 c CB 1.009 43.608 42.510 0.148 0.000 2.344 58 c HN 0.822 nan 8.230 nan 0.000 0.525 59 V N 0.761 120.675 119.914 0.000 0.000 3.698 59 V HA 0.741 4.861 4.120 -0.000 0.000 0.280 59 V C 0.461 176.523 176.094 -0.053 0.000 0.995 59 V CA -0.278 61.931 62.300 -0.152 0.000 1.000 59 V CB 0.077 31.736 31.823 -0.274 0.000 1.248 59 V HN 1.168 nan 8.190 nan 0.000 0.429 60 A N 1.240 124.020 122.820 -0.066 0.000 2.366 60 A HA 0.681 5.001 4.320 -0.000 0.000 0.272 60 A C -2.174 175.398 177.584 -0.020 0.000 1.135 60 A CA -1.456 50.563 52.037 -0.029 0.000 0.804 60 A CB -0.709 18.273 19.000 -0.031 0.000 1.064 60 A HN 0.876 nan 8.150 nan 0.000 0.499 61 P HA 0.276 nan 4.420 nan 0.000 0.263 61 P C -0.820 176.477 177.300 -0.004 0.000 1.195 61 P CA 0.209 63.309 63.100 0.001 0.000 0.762 61 P CB 0.651 32.355 31.700 0.007 0.000 0.799 62 V N 2.863 122.775 119.914 -0.004 0.000 2.735 62 V HA 0.567 4.687 4.120 -0.000 0.000 0.310 62 V C 0.217 176.310 176.094 -0.001 0.000 1.061 62 V CA -1.262 61.035 62.300 -0.005 0.000 0.913 62 V CB 1.932 33.750 31.823 -0.009 0.000 1.005 62 V HN 0.653 nan 8.190 nan 0.000 0.428 63 A N 3.030 125.849 122.820 -0.001 0.000 2.573 63 A HA 0.438 4.758 4.320 -0.000 0.000 0.250 63 A C 1.599 179.184 177.584 0.001 0.000 1.049 63 A CA 0.865 52.903 52.037 0.000 0.000 0.767 63 A CB -0.831 18.169 19.000 -0.001 0.000 0.965 63 A HN 2.344 nan 8.150 nan 0.000 0.514 64 G N 1.178 109.980 108.800 0.003 0.000 2.200 64 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.268 64 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.268 64 G C 0.341 175.244 174.900 0.005 0.000 0.986 64 G CA 1.060 46.163 45.100 0.004 0.000 0.677 64 G HN 1.446 nan 8.290 nan 0.000 0.532 65 Q N 0.145 119.948 119.800 0.005 0.000 2.235 65 Q HA 0.746 5.086 4.340 -0.000 0.000 0.256 65 Q C 0.422 176.428 176.000 0.010 0.000 0.951 65 Q CA -0.282 55.524 55.803 0.006 0.000 0.890 65 Q CB 1.423 30.162 28.738 0.002 0.000 1.279 65 Q HN 0.961 nan 8.270 nan 0.000 0.444 66 A N 2.899 125.727 122.820 0.014 0.000 2.462 66 A HA 0.241 4.561 4.320 -0.000 0.000 0.243 66 A C -0.626 176.973 177.584 0.026 0.000 1.076 66 A CA -0.408 51.642 52.037 0.020 0.000 0.773 66 A CB 0.172 19.185 19.000 0.022 0.000 1.010 66 A HN 0.683 nan 8.150 nan 0.000 0.493 67 L N 3.806 125.050 121.223 0.034 0.000 2.288 67 L HA 0.320 4.660 4.340 -0.000 0.000 0.283 67 L C -0.103 176.811 176.870 0.074 0.000 1.072 67 L CA -0.057 54.809 54.840 0.044 0.000 0.862 67 L CB -0.056 42.029 42.059 0.043 0.000 1.245 67 L HN 0.656 nan 8.230 nan 0.000 0.432 68 L N 4.330 125.608 121.223 0.091 0.000 2.559 68 L HA 0.052 4.392 4.340 -0.000 0.000 0.274 68 L C -0.451 176.578 176.870 0.265 0.000 1.205 68 L CA 0.351 55.292 54.840 0.168 0.000 0.907 68 L CB 0.109 42.290 42.059 0.203 0.000 1.153 68 L HN 0.689 nan 8.230 nan 0.000 0.490 69 c N 2.745 121.463 118.600 0.198 0.000 2.797 69 c HA 0.508 5.078 4.570 -0.000 0.000 0.306 69 c C -0.399 173.689 174.090 -0.004 0.000 1.207 69 c CA -0.884 55.543 56.329 0.165 0.000 1.507 69 c CB 2.013 44.585 42.510 0.104 0.000 2.028 69 c HN 0.791 nan 8.230 nan 0.000 0.475 70 Q N 0.531 120.252 119.800 -0.133 0.000 2.348 70 Q HA 0.661 5.001 4.340 -0.000 0.000 0.271 70 Q C -0.650 175.257 176.000 -0.155 0.000 1.067 70 Q CA -0.474 55.177 55.803 -0.254 0.000 0.839 70 Q CB 0.817 29.230 28.738 -0.542 0.000 1.354 70 Q HN 0.654 nan 8.270 nan 0.000 0.447 71 T N 1.067 115.537 114.554 -0.139 0.000 2.903 71 T HA 0.317 4.667 4.350 -0.000 0.000 0.314 71 T C 0.181 174.781 174.700 -0.167 0.000 1.078 71 T CA -0.113 61.915 62.100 -0.119 0.000 1.114 71 T CB 0.531 69.342 68.868 -0.094 0.000 0.987 71 T HN 0.687 nan 8.240 nan 0.000 0.548 72 A N 2.415 125.107 122.820 -0.213 0.000 2.454 72 A HA 0.435 4.755 4.320 -0.000 0.000 0.260 72 A C 0.399 177.856 177.584 -0.211 0.000 1.106 72 A CA -0.555 51.302 52.037 -0.300 0.000 0.780 72 A CB -0.003 18.641 19.000 -0.592 0.000 1.044 72 A HN 0.705 nan 8.150 nan 0.000 0.498 73 V N 2.989 122.801 119.914 -0.170 0.000 2.637 73 V HA 0.541 4.661 4.120 -0.000 0.000 0.296 73 V C 1.093 177.124 176.094 -0.104 0.000 1.046 73 V CA 1.576 63.805 62.300 -0.118 0.000 1.066 73 V CB 0.293 32.061 31.823 -0.092 0.000 0.968 73 V HN 1.992 nan 8.190 nan 0.000 0.483 74 G N 0.000 108.754 108.800 -0.076 0.000 5.446 74 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 74 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 74 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925