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 1psp_1_B DATA FIRST_RESID 2 DATA SEQUENCE KPAAcRcSRQ DPKNRVNcGF PGITSDQcFT SGccFDSQVP GVPWcFKPLP DATA SEQUENCE AQESEEcVMQ VSARKNcGYP GISPEDcAAR NccFSDTIPE VPWcFFPMSV DATA SEQUENCE EDcHY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.659 176.600 0.098 0.000 0.988 2 K CA 0.000 56.320 56.287 0.055 0.000 0.838 2 K CB 0.000 32.428 32.500 -0.120 0.000 1.064 3 P HA 0.040 nan 4.420 nan 0.000 0.262 3 P C -0.738 176.678 177.300 0.193 0.000 1.182 3 P CA 0.005 63.206 63.100 0.168 0.000 0.761 3 P CB 0.773 32.591 31.700 0.197 0.000 0.795 4 A N 3.416 126.296 122.820 0.099 0.000 2.466 4 A HA 0.369 4.689 4.320 -0.000 0.000 0.238 4 A C 1.726 179.285 177.584 -0.042 0.000 1.074 4 A CA 0.333 52.407 52.037 0.063 0.000 0.774 4 A CB -0.188 18.823 19.000 0.019 0.000 1.015 4 A HN 0.629 nan 8.150 nan 0.000 0.498 5 A N 0.631 123.288 122.820 -0.271 0.000 1.892 5 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 5 A C 2.162 179.551 177.584 -0.325 0.000 1.188 5 A CA 2.237 53.876 52.037 -0.664 0.000 0.631 5 A CB -1.428 17.109 19.000 -0.771 0.000 0.822 5 A HN 0.985 nan 8.150 nan 0.000 0.447 6 c N -0.873 117.613 118.600 -0.190 0.000 2.409 6 c HA -0.084 4.486 4.570 -0.000 0.000 0.284 6 c C 2.672 176.719 174.090 -0.071 0.000 1.354 6 c CA 1.010 57.263 56.329 -0.127 0.000 1.787 6 c CB -1.554 40.916 42.510 -0.068 0.000 1.900 6 c HN 0.565 nan 8.230 nan 0.000 0.520 7 R N -0.741 119.732 120.500 -0.044 0.000 2.235 7 R HA -0.062 4.278 4.340 -0.000 0.000 0.213 7 R C 1.748 178.084 176.300 0.059 0.000 1.059 7 R CA 1.190 57.296 56.100 0.011 0.000 0.997 7 R CB -0.261 30.053 30.300 0.023 0.000 0.884 7 R HN 0.582 nan 8.270 nan 0.000 0.462 8 c N -1.877 116.749 118.600 0.044 0.000 2.519 8 c HA 0.098 4.668 4.570 -0.000 0.000 0.297 8 c C 2.776 176.996 174.090 0.217 0.000 1.414 8 c CA 0.244 56.684 56.329 0.184 0.000 1.893 8 c CB -0.262 42.315 42.510 0.111 0.000 2.134 8 c HN 0.476 nan 8.230 nan 0.000 0.580 9 S N 0.737 116.424 115.700 -0.021 0.000 2.419 9 S HA -0.095 4.375 4.470 -0.000 0.000 0.233 9 S C 1.629 176.166 174.600 -0.104 0.000 1.016 9 S CA 1.248 59.349 58.200 -0.165 0.000 0.974 9 S CB -0.351 62.534 63.200 -0.524 0.000 0.786 9 S HN 0.589 nan 8.310 nan 0.000 0.492 10 R N 0.976 121.444 120.500 -0.055 0.000 2.388 10 R HA 0.174 4.514 4.340 -0.000 0.000 0.247 10 R C -0.160 176.125 176.300 -0.024 0.000 0.931 10 R CA -0.012 56.062 56.100 -0.045 0.000 1.082 10 R CB 0.214 30.492 30.300 -0.037 0.000 1.135 10 R HN 0.697 nan 8.270 nan 0.000 0.525 11 Q N 0.228 120.020 119.800 -0.015 0.000 2.330 11 Q HA 0.231 4.570 4.340 -0.000 0.000 0.269 11 Q C -0.999 174.947 176.000 -0.090 0.000 1.022 11 Q CA -0.970 54.810 55.803 -0.037 0.000 0.796 11 Q CB 1.706 30.437 28.738 -0.011 0.000 1.271 11 Q HN -0.151 nan 8.270 nan 0.000 0.450 12 D N 3.669 124.021 120.400 -0.080 0.000 2.658 12 D HA -0.062 4.578 4.640 -0.000 0.000 0.230 12 D C -1.391 174.817 176.300 -0.153 0.000 1.118 12 D CA -0.923 53.022 54.000 -0.092 0.000 0.848 12 D CB 1.018 41.779 40.800 -0.066 0.000 1.160 12 D HN 0.393 nan 8.370 nan 0.000 0.497 13 P HA -0.224 nan 4.420 nan 0.000 0.220 13 P C 0.881 178.064 177.300 -0.195 0.000 1.155 13 P CA 1.743 64.699 63.100 -0.240 0.000 0.880 13 P CB 0.247 31.854 31.700 -0.155 0.000 0.790 14 K N -1.382 118.945 120.400 -0.122 0.000 2.283 14 K HA -0.001 4.319 4.320 -0.000 0.000 0.202 14 K C 0.850 177.401 176.600 -0.082 0.000 1.048 14 K CA 0.874 57.110 56.287 -0.085 0.000 0.948 14 K CB -0.858 31.607 32.500 -0.058 0.000 0.742 14 K HN 0.221 nan 8.250 nan 0.000 0.458 15 N N 1.382 120.026 118.700 -0.094 0.000 2.451 15 N HA 0.046 4.786 4.740 -0.000 0.000 0.264 15 N C -0.616 174.845 175.510 -0.081 0.000 1.167 15 N CA -0.013 52.995 53.050 -0.070 0.000 0.898 15 N CB 0.454 38.910 38.487 -0.051 0.000 1.176 15 N HN 0.079 nan 8.380 nan 0.000 0.507 16 R N 0.186 120.609 120.500 -0.129 0.000 2.357 16 R HA 0.418 4.758 4.340 -0.000 0.000 0.296 16 R C -0.292 175.997 176.300 -0.018 0.000 1.052 16 R CA -0.369 55.652 56.100 -0.131 0.000 0.988 16 R CB 1.617 31.712 30.300 -0.342 0.000 1.025 16 R HN -0.156 nan 8.270 nan 0.000 0.469 17 V N 3.742 123.694 119.914 0.063 0.000 2.435 17 V HA 0.130 4.250 4.120 -0.000 0.000 0.290 17 V C -0.334 175.823 176.094 0.105 0.000 1.030 17 V CA -1.074 61.266 62.300 0.066 0.000 0.881 17 V CB 1.750 33.609 31.823 0.060 0.000 0.983 17 V HN 0.735 nan 8.190 nan 0.000 0.445 18 N N 2.365 121.107 118.700 0.069 0.000 2.458 18 N HA 0.186 4.926 4.740 -0.000 0.000 0.258 18 N C -0.435 175.114 175.510 0.066 0.000 1.219 18 N CA -0.016 53.075 53.050 0.068 0.000 0.902 18 N CB 0.563 39.071 38.487 0.035 0.000 1.076 18 N HN 0.734 nan 8.380 nan 0.000 0.455 19 c N 1.493 120.127 118.600 0.057 0.000 2.482 19 c HA 0.840 5.410 4.570 -0.000 0.000 0.317 19 c C 0.686 174.773 174.090 -0.005 0.000 1.197 19 c CA 0.950 57.296 56.329 0.028 0.000 1.432 19 c CB -0.346 42.168 42.510 0.007 0.000 2.062 19 c HN 1.047 nan 8.230 nan 0.000 0.471 20 G N 4.214 113.023 108.800 0.014 0.000 2.512 20 G HA2 0.099 4.059 3.960 -0.000 0.000 0.210 20 G HA3 0.099 4.059 3.960 -0.000 0.000 0.210 20 G C -0.906 174.001 174.900 0.012 0.000 1.295 20 G CA 0.068 45.153 45.100 -0.025 0.000 0.934 20 G HN 1.877 nan 8.290 nan 0.000 0.554 21 F N -0.805 119.167 119.950 0.036 0.000 2.577 21 F HA 0.808 5.335 4.527 -0.000 0.000 0.318 21 F C -2.202 173.613 175.800 0.024 0.000 1.065 21 F CA -2.668 55.345 58.000 0.022 0.000 0.929 21 F CB 1.268 40.277 39.000 0.015 0.000 1.237 21 F HN 0.487 nan 8.300 nan 0.000 0.468 22 P HA 0.137 nan 4.420 nan 0.000 0.261 22 P C 0.630 177.973 177.300 0.072 0.000 1.183 22 P CA 1.189 64.307 63.100 0.030 0.000 0.761 22 P CB 0.632 32.356 31.700 0.039 0.000 0.785 23 G N 3.044 111.840 108.800 -0.006 0.000 2.147 23 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.244 23 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.244 23 G C 0.153 175.070 174.900 0.029 0.000 1.005 23 G CA -0.083 45.049 45.100 0.053 0.000 0.713 23 G HN 0.653 nan 8.290 nan 0.000 0.515 24 I N 1.558 121.935 120.570 -0.322 0.000 2.938 24 I HA 0.439 4.609 4.170 -0.000 0.000 0.285 24 I C 1.363 177.365 176.117 -0.192 0.000 1.182 24 I CA 0.490 61.370 61.300 -0.699 0.000 1.388 24 I CB 0.786 38.088 38.000 -1.163 0.000 1.390 24 I HN 0.389 nan 8.210 nan 0.000 0.600 25 T N 1.953 116.416 114.554 -0.151 0.000 2.918 25 T HA 0.138 4.488 4.350 -0.000 0.000 0.283 25 T C 1.070 175.475 174.700 -0.491 0.000 1.001 25 T CA -0.071 61.895 62.100 -0.223 0.000 1.041 25 T CB 1.662 70.454 68.868 -0.127 0.000 1.028 25 T HN 0.730 nan 8.240 nan 0.000 0.511 26 S N 0.534 115.674 115.700 -0.932 0.000 2.365 26 S HA -0.260 4.210 4.470 -0.000 0.000 0.225 26 S C 1.632 175.978 174.600 -0.424 0.000 1.039 26 S CA 2.365 59.794 58.200 -1.286 0.000 1.033 26 S CB -1.000 61.576 63.200 -1.041 0.000 0.887 26 S HN 0.928 nan 8.310 nan 0.000 0.447 27 D N 0.474 120.756 120.400 -0.197 0.000 2.097 27 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 27 D C 2.352 178.657 176.300 0.008 0.000 0.984 27 D CA 1.542 55.535 54.000 -0.012 0.000 0.826 27 D CB -0.301 40.484 40.800 -0.025 0.000 0.973 27 D HN 0.786 nan 8.370 nan 0.000 0.460 28 Q N -0.299 119.482 119.800 -0.032 0.000 2.488 28 Q HA -0.054 4.286 4.340 -0.000 0.000 0.211 28 Q C 2.151 178.142 176.000 -0.014 0.000 0.967 28 Q CA 0.670 56.481 55.803 0.013 0.000 0.926 28 Q CB -0.343 28.434 28.738 0.066 0.000 0.992 28 Q HN 0.403 nan 8.270 nan 0.000 0.506 29 c N -0.075 118.468 118.600 -0.095 0.000 2.486 29 c HA 0.035 4.605 4.570 -0.000 0.000 0.279 29 c C 2.104 176.150 174.090 -0.074 0.000 1.302 29 c CA 0.001 56.260 56.329 -0.117 0.000 1.720 29 c CB -0.962 41.476 42.510 -0.119 0.000 2.030 29 c HN 0.549 nan 8.230 nan 0.000 0.490 30 F N 1.662 121.586 119.950 -0.043 0.000 2.171 30 F HA -0.033 4.494 4.527 -0.000 0.000 0.300 30 F C 2.699 178.474 175.800 -0.042 0.000 1.090 30 F CA 2.029 59.995 58.000 -0.057 0.000 1.293 30 F CB -1.125 37.809 39.000 -0.110 0.000 1.013 30 F HN 0.168 nan 8.300 nan 0.000 0.486 31 T N -1.088 113.562 114.554 0.159 0.000 2.995 31 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 31 T C 1.954 176.695 174.700 0.068 0.000 1.091 31 T CA 1.326 63.478 62.100 0.086 0.000 1.128 31 T CB -0.360 68.546 68.868 0.064 0.000 0.891 31 T HN 0.302 nan 8.240 nan 0.000 0.492 32 S N 0.363 116.102 115.700 0.064 0.000 2.650 32 S HA 0.363 4.833 4.470 -0.000 0.000 0.219 32 S C 1.691 176.319 174.600 0.046 0.000 0.960 32 S CA 0.318 58.550 58.200 0.053 0.000 0.925 32 S CB -0.212 63.019 63.200 0.052 0.000 0.775 32 S HN 0.628 nan 8.310 nan 0.000 0.525 33 G N -0.164 108.674 108.800 0.062 0.000 2.136 33 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 33 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 33 G C 0.104 175.032 174.900 0.047 0.000 0.989 33 G CA -0.119 45.019 45.100 0.062 0.000 0.682 33 G HN 0.624 nan 8.290 nan 0.000 0.522 34 c N -0.551 118.060 118.600 0.018 0.000 2.668 34 c HA 0.779 5.349 4.570 -0.000 0.000 0.355 34 c C 1.104 175.095 174.090 -0.166 0.000 1.277 34 c CA -0.535 55.739 56.329 -0.093 0.000 1.787 34 c CB 1.435 43.864 42.510 -0.135 0.000 2.233 34 c HN 0.663 nan 8.230 nan 0.000 0.495 35 c N 1.351 119.674 118.600 -0.461 0.000 2.388 35 c HA 0.591 5.161 4.570 -0.000 0.000 0.362 35 c C -0.364 173.210 174.090 -0.859 0.000 1.266 35 c CA -0.354 55.579 56.329 -0.661 0.000 2.028 35 c CB -0.751 41.111 42.510 -1.080 0.000 2.440 35 c HN 0.741 nan 8.230 nan 0.000 0.547 36 F N 2.509 121.874 119.950 -0.974 0.000 2.467 36 F HA 0.571 5.098 4.527 -0.000 0.000 0.336 36 F C -0.420 175.278 175.800 -0.170 0.000 1.123 36 F CA -0.145 57.498 58.000 -0.595 0.000 0.964 36 F CB 0.995 39.498 39.000 -0.828 0.000 1.136 36 F HN 0.699 nan 8.300 nan 0.000 0.447 37 D N 2.226 122.297 120.400 -0.548 0.000 2.966 37 D HA 0.289 4.929 4.640 -0.000 0.000 0.222 37 D C -0.663 175.144 176.300 -0.822 0.000 1.292 37 D CA -0.292 53.528 54.000 -0.301 0.000 0.907 37 D CB 1.808 42.648 40.800 0.068 0.000 1.621 37 D HN 0.362 nan 8.370 nan 0.000 0.557 38 S N 2.318 117.515 115.700 -0.837 0.000 2.603 38 S HA 0.030 4.500 4.470 -0.000 0.000 0.232 38 S C 1.052 175.086 174.600 -0.943 0.000 1.016 38 S CA -0.355 56.886 58.200 -1.598 0.000 0.976 38 S CB 0.196 62.497 63.200 -1.499 0.000 0.921 38 S HN 0.536 nan 8.310 nan 0.000 0.516 39 Q N 0.984 120.500 119.800 -0.473 0.000 2.435 39 Q HA 0.138 4.478 4.340 -0.000 0.000 0.207 39 Q C -0.308 175.593 176.000 -0.165 0.000 0.956 39 Q CA 0.588 56.248 55.803 -0.237 0.000 0.917 39 Q CB 0.138 28.795 28.738 -0.135 0.000 0.997 39 Q HN 0.447 nan 8.270 nan 0.000 0.497 40 V N 3.798 123.594 119.914 -0.198 0.000 2.326 40 V HA 0.259 4.379 4.120 -0.000 0.000 0.281 40 V C -2.128 174.007 176.094 0.067 0.000 1.015 40 V CA -1.835 60.424 62.300 -0.068 0.000 0.823 40 V CB 1.269 33.046 31.823 -0.076 0.000 1.009 40 V HN 0.039 nan 8.190 nan 0.000 0.436 41 P HA 0.303 nan 4.420 nan 0.000 0.274 41 P C 0.831 178.221 177.300 0.150 0.000 1.231 41 P CA 0.810 64.058 63.100 0.246 0.000 0.790 41 P CB 1.648 33.441 31.700 0.156 0.000 0.951 42 G N 0.627 109.503 108.800 0.127 0.000 2.176 42 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.253 42 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.253 42 G C -0.050 174.869 174.900 0.031 0.000 0.979 42 G CA 0.258 45.386 45.100 0.046 0.000 0.641 42 G HN 0.762 nan 8.290 nan 0.000 0.530 43 V N -3.476 116.485 119.914 0.078 0.000 3.078 43 V HA 0.866 4.986 4.120 -0.000 0.000 0.311 43 V C -2.448 173.703 176.094 0.095 0.000 1.138 43 V CA -2.826 59.493 62.300 0.032 0.000 1.007 43 V CB 1.656 33.465 31.823 -0.022 0.000 1.045 43 V HN 0.026 nan 8.190 nan 0.000 0.432 44 P HA 0.083 nan 4.420 nan 0.000 0.266 44 P C -0.469 177.005 177.300 0.290 0.000 1.193 44 P CA 0.263 63.422 63.100 0.098 0.000 0.770 44 P CB 0.276 32.022 31.700 0.076 0.000 0.836 45 W N 0.970 122.195 121.300 -0.125 0.000 2.539 45 W HA 0.134 4.794 4.660 0.000 0.000 0.281 45 W C 0.715 176.996 176.519 -0.397 0.000 1.220 45 W CA -0.058 57.090 57.345 -0.329 0.000 1.332 45 W CB -0.871 28.292 29.460 -0.495 0.000 1.095 45 W HN 0.239 nan 8.180 nan 0.000 0.571 46 c N 3.168 121.797 118.600 0.049 0.000 2.239 46 c HA 0.601 5.171 4.570 -0.000 0.000 0.325 46 c C -0.291 173.853 174.090 0.090 0.000 1.231 46 c CA -1.083 55.238 56.329 -0.012 0.000 1.652 46 c CB -2.301 40.221 42.510 0.021 0.000 2.284 46 c HN 0.069 nan 8.230 nan 0.000 0.499 47 F N 4.298 124.212 119.950 -0.059 0.000 2.577 47 F HA 0.677 5.204 4.527 -0.000 0.000 0.318 47 F C -0.177 175.620 175.800 -0.005 0.000 1.065 47 F CA -1.502 56.482 58.000 -0.027 0.000 0.929 47 F CB 0.524 39.508 39.000 -0.026 0.000 1.237 47 F HN 0.212 nan 8.300 nan 0.000 0.468 48 K N 2.819 123.302 120.400 0.138 0.000 2.489 48 K HA 0.158 4.478 4.320 -0.000 0.000 0.278 48 K C -2.543 174.112 176.600 0.093 0.000 1.000 48 K CA -1.084 55.245 56.287 0.071 0.000 1.012 48 K CB 0.011 32.562 32.500 0.084 0.000 0.903 48 K HN 0.482 nan 8.250 nan 0.000 0.485 49 P HA 0.210 nan 4.420 nan 0.000 0.278 49 P C 0.165 177.506 177.300 0.069 0.000 1.258 49 P CA -0.588 62.540 63.100 0.047 0.000 0.811 49 P CB 0.738 32.447 31.700 0.016 0.000 1.063 50 L N 1.665 122.932 121.223 0.072 0.000 2.492 50 L HA 0.111 4.451 4.340 -0.000 0.000 0.280 50 L C -1.797 175.088 176.870 0.025 0.000 1.240 50 L CA -1.414 53.450 54.840 0.041 0.000 0.831 50 L CB -0.864 41.213 42.059 0.029 0.000 1.100 50 L HN 0.259 nan 8.230 nan 0.000 0.505 51 P HA 0.047 nan 4.420 nan 0.000 0.269 51 P C -0.921 176.386 177.300 0.011 0.000 1.209 51 P CA -0.149 62.954 63.100 0.005 0.000 0.776 51 P CB 0.684 32.377 31.700 -0.012 0.000 0.876 52 A N 2.996 125.823 122.820 0.013 0.000 2.401 52 A HA 0.292 4.612 4.320 -0.000 0.000 0.259 52 A C 0.089 177.683 177.584 0.018 0.000 1.103 52 A CA 0.050 52.098 52.037 0.018 0.000 0.789 52 A CB -0.075 18.935 19.000 0.017 0.000 1.035 52 A HN 0.410 nan 8.150 nan 0.000 0.491 53 Q N 0.138 119.955 119.800 0.028 0.000 2.333 53 Q HA 0.216 4.555 4.340 -0.000 0.000 0.266 53 Q C 1.359 177.375 176.000 0.027 0.000 1.053 53 Q CA -0.165 55.661 55.803 0.038 0.000 0.890 53 Q CB 1.092 29.871 28.738 0.069 0.000 1.337 53 Q HN 0.946 nan 8.270 nan 0.000 0.474 54 E N -0.209 120.007 120.200 0.025 0.000 2.048 54 E HA -0.165 4.185 4.350 -0.000 0.000 0.202 54 E C 0.283 176.891 176.600 0.014 0.000 1.021 54 E CA 1.253 57.663 56.400 0.016 0.000 0.825 54 E CB -0.116 29.592 29.700 0.014 0.000 0.756 54 E HN 0.229 nan 8.360 nan 0.000 0.454 55 S N -0.845 114.865 115.700 0.016 0.000 2.600 55 S HA 0.142 4.612 4.470 -0.000 0.000 0.300 55 S C 0.435 175.050 174.600 0.026 0.000 1.087 55 S CA -0.779 57.430 58.200 0.015 0.000 0.965 55 S CB 1.770 64.975 63.200 0.009 0.000 1.089 55 S HN 0.201 nan 8.310 nan 0.000 0.496 56 E N 1.405 121.617 120.200 0.020 0.000 2.347 56 E HA -0.045 4.305 4.350 -0.000 0.000 0.196 56 E C 1.246 177.864 176.600 0.031 0.000 1.008 56 E CA 0.616 57.029 56.400 0.021 0.000 0.852 56 E CB 0.027 29.730 29.700 0.005 0.000 0.783 56 E HN 0.685 nan 8.360 nan 0.000 0.505 57 E N -0.171 120.049 120.200 0.034 0.000 2.338 57 E HA -0.111 4.239 4.350 -0.000 0.000 0.197 57 E C 1.600 178.253 176.600 0.088 0.000 1.007 57 E CA 0.570 56.999 56.400 0.049 0.000 0.849 57 E CB -0.065 29.659 29.700 0.040 0.000 0.774 57 E HN 0.223 nan 8.360 nan 0.000 0.506 58 c N 0.989 119.646 118.600 0.094 0.000 2.696 58 c HA 0.131 4.701 4.570 -0.000 0.000 0.264 58 c C 1.020 175.255 174.090 0.242 0.000 1.288 58 c CA -0.440 55.999 56.329 0.183 0.000 1.717 58 c CB -0.336 42.234 42.510 0.099 0.000 1.893 58 c HN 0.002 nan 8.230 nan 0.000 0.577 59 V N 3.913 123.901 119.914 0.123 0.000 2.408 59 V HA 0.465 4.585 4.120 -0.000 0.000 0.267 59 V C -0.020 176.105 176.094 0.051 0.000 1.047 59 V CA 0.595 62.939 62.300 0.074 0.000 0.937 59 V CB 0.295 32.140 31.823 0.036 0.000 0.999 59 V HN 0.582 nan 8.190 nan 0.000 0.472 60 M N 3.235 122.845 119.600 0.016 0.000 2.732 60 M HA 0.532 5.012 4.480 -0.000 0.000 0.272 60 M C -1.347 174.912 176.300 -0.069 0.000 1.203 60 M CA -0.835 54.453 55.300 -0.020 0.000 0.841 60 M CB 2.151 34.748 32.600 -0.004 0.000 1.685 60 M HN 0.374 nan 8.290 nan 0.000 0.492 61 Q N 1.071 120.833 119.800 -0.063 0.000 2.314 61 Q HA 0.302 4.642 4.340 -0.000 0.000 0.258 61 Q C 0.782 176.708 176.000 -0.123 0.000 0.954 61 Q CA -0.263 55.497 55.803 -0.072 0.000 0.890 61 Q CB 1.760 30.468 28.738 -0.050 0.000 1.210 61 Q HN 0.653 nan 8.270 nan 0.000 0.410 62 V N 2.228 122.057 119.914 -0.142 0.000 2.226 62 V HA -0.423 3.697 4.120 -0.000 0.000 0.254 62 V C 2.129 178.133 176.094 -0.151 0.000 1.065 62 V CA 2.532 64.723 62.300 -0.182 0.000 1.039 62 V CB -1.120 30.630 31.823 -0.123 0.000 0.653 62 V HN 1.046 nan 8.190 nan 0.000 0.450 63 S N 1.062 116.707 115.700 -0.092 0.000 2.420 63 S HA -0.208 4.262 4.470 -0.000 0.000 0.237 63 S C 1.904 176.469 174.600 -0.058 0.000 1.023 63 S CA 1.486 59.648 58.200 -0.065 0.000 0.991 63 S CB -0.707 62.467 63.200 -0.044 0.000 0.792 63 S HN 0.747 nan 8.310 nan 0.000 0.488 64 A N 2.380 125.158 122.820 -0.069 0.000 2.168 64 A HA 0.047 4.367 4.320 -0.000 0.000 0.215 64 A C 1.313 178.878 177.584 -0.032 0.000 1.152 64 A CA 0.123 52.135 52.037 -0.042 0.000 0.716 64 A CB -0.557 18.421 19.000 -0.038 0.000 0.794 64 A HN 0.782 nan 8.150 nan 0.000 0.465 65 R N 0.491 120.929 120.500 -0.104 0.000 2.390 65 R HA 0.391 4.731 4.340 -0.000 0.000 0.291 65 R C -0.925 175.413 176.300 0.063 0.000 1.070 65 R CA -0.411 55.643 56.100 -0.075 0.000 1.014 65 R CB 0.746 30.765 30.300 -0.467 0.000 1.007 65 R HN -0.037 nan 8.270 nan 0.000 0.466 66 K N 2.916 123.443 120.400 0.212 0.000 2.227 66 K HA 0.087 4.407 4.320 -0.000 0.000 0.280 66 K C -0.262 176.466 176.600 0.213 0.000 1.041 66 K CA -0.532 55.920 56.287 0.274 0.000 0.905 66 K CB 1.234 34.009 32.500 0.458 0.000 1.068 66 K HN 0.652 nan 8.250 nan 0.000 0.470 67 N N 1.519 120.294 118.700 0.125 0.000 2.412 67 N HA -0.093 4.647 4.740 -0.000 0.000 0.254 67 N C 0.313 175.691 175.510 -0.219 0.000 1.232 67 N CA 0.064 53.119 53.050 0.009 0.000 0.880 67 N CB 0.475 38.990 38.487 0.047 0.000 1.076 67 N HN 0.559 nan 8.380 nan 0.000 0.458 68 c N 3.172 121.484 118.600 -0.480 0.000 3.385 68 c HA 0.544 5.114 4.570 -0.000 0.000 0.288 68 c C 0.696 174.635 174.090 -0.251 0.000 1.429 68 c CA 0.159 55.998 56.329 -0.816 0.000 1.778 68 c CB -1.137 40.584 42.510 -1.315 0.000 2.503 68 c HN 0.791 nan 8.230 nan 0.000 0.646 69 G N -0.228 108.501 108.800 -0.117 0.000 2.976 69 G HA2 0.663 4.623 3.960 -0.000 0.000 0.276 69 G HA3 0.663 4.623 3.960 -0.000 0.000 0.276 69 G C -1.623 173.284 174.900 0.012 0.000 1.207 69 G CA -0.138 44.917 45.100 -0.075 0.000 0.803 69 G HN 0.705 nan 8.290 nan 0.000 0.572 70 Y N -2.583 117.725 120.300 0.014 0.000 2.597 70 Y HA 0.732 5.282 4.550 -0.000 0.000 0.340 70 Y C -2.984 172.907 175.900 -0.016 0.000 1.097 70 Y CA -3.189 54.910 58.100 -0.002 0.000 1.037 70 Y CB 0.492 38.953 38.460 0.001 0.000 1.305 70 Y HN 0.364 nan 8.280 nan 0.000 0.463 71 P HA 0.233 nan 4.420 nan 0.000 0.260 71 P C 0.754 178.046 177.300 -0.014 0.000 1.185 71 P CA 2.232 65.295 63.100 -0.061 0.000 0.763 71 P CB 0.491 32.179 31.700 -0.021 0.000 0.776 72 G N 3.394 112.108 108.800 -0.142 0.000 2.194 72 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.236 72 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.236 72 G C 0.273 175.116 174.900 -0.095 0.000 0.987 72 G CA -0.287 44.786 45.100 -0.046 0.000 0.635 72 G HN 0.630 nan 8.290 nan 0.000 0.520 73 I N 3.111 123.366 120.570 -0.525 0.000 2.741 73 I HA 0.351 4.521 4.170 -0.000 0.000 0.288 73 I C 1.294 177.332 176.117 -0.133 0.000 1.192 73 I CA 0.524 61.487 61.300 -0.562 0.000 1.426 73 I CB 0.539 37.956 38.000 -0.972 0.000 1.367 73 I HN 0.514 nan 8.210 nan 0.000 0.563 74 S N 7.093 122.730 115.700 -0.105 0.000 2.661 74 S HA 0.410 4.880 4.470 -0.000 0.000 0.265 74 S C -1.881 172.433 174.600 -0.477 0.000 1.225 74 S CA -0.942 57.151 58.200 -0.179 0.000 0.986 74 S CB 0.818 63.946 63.200 -0.120 0.000 1.008 74 S HN 0.509 nan 8.310 nan 0.000 0.565 75 P HA -0.019 nan 4.420 nan 0.000 0.215 75 P C 1.046 178.071 177.300 -0.459 0.000 1.157 75 P CA 1.201 63.653 63.100 -1.081 0.000 0.863 75 P CB -0.090 31.084 31.700 -0.875 0.000 0.787 76 E N -0.753 119.273 120.200 -0.289 0.000 2.153 76 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 76 E C 1.764 178.299 176.600 -0.107 0.000 0.988 76 E CA 1.107 57.414 56.400 -0.156 0.000 0.811 76 E CB -0.859 28.777 29.700 -0.108 0.000 0.746 76 E HN 0.228 nan 8.360 nan 0.000 0.466 77 D N -0.659 119.678 120.400 -0.106 0.000 2.162 77 D HA -0.091 4.549 4.640 -0.000 0.000 0.203 77 D C 1.868 178.140 176.300 -0.046 0.000 0.967 77 D CA 0.638 54.615 54.000 -0.039 0.000 0.840 77 D CB -0.207 40.591 40.800 -0.004 0.000 0.972 77 D HN 0.259 nan 8.370 nan 0.000 0.482 78 c N 0.542 119.080 118.600 -0.103 0.000 2.453 78 c HA 0.146 4.716 4.570 -0.000 0.000 0.277 78 c C 2.798 176.849 174.090 -0.064 0.000 1.262 78 c CA 1.441 57.726 56.329 -0.073 0.000 1.718 78 c CB -1.096 41.397 42.510 -0.029 0.000 2.031 78 c HN 0.305 nan 8.230 nan 0.000 0.480 79 A N 0.388 123.158 122.820 -0.084 0.000 1.969 79 A HA 0.229 4.548 4.320 -0.000 0.000 0.218 79 A C 2.332 179.895 177.584 -0.035 0.000 1.169 79 A CA 1.687 53.687 52.037 -0.062 0.000 0.635 79 A CB -1.063 17.893 19.000 -0.073 0.000 0.810 79 A HN 0.983 nan 8.150 nan 0.000 0.445 80 A N -1.108 121.694 122.820 -0.031 0.000 2.259 80 A HA 0.016 4.336 4.320 -0.000 0.000 0.212 80 A C 1.924 179.514 177.584 0.009 0.000 1.178 80 A CA 1.217 53.249 52.037 -0.009 0.000 0.734 80 A CB -0.389 18.608 19.000 -0.006 0.000 0.774 80 A HN 0.491 nan 8.150 nan 0.000 0.481 81 R N -1.167 119.339 120.500 0.010 0.000 2.446 81 R HA 0.119 4.459 4.340 -0.000 0.000 0.254 81 R C -0.580 175.748 176.300 0.047 0.000 0.918 81 R CA 0.274 56.397 56.100 0.038 0.000 1.069 81 R CB 0.126 30.446 30.300 0.034 0.000 1.194 81 R HN 0.644 nan 8.270 nan 0.000 0.534 82 N N -0.544 118.167 118.700 0.017 0.000 2.648 82 N HA -0.198 4.542 4.740 -0.000 0.000 0.265 82 N C -1.512 174.017 175.510 0.031 0.000 1.100 82 N CA 0.391 53.453 53.050 0.020 0.000 0.715 82 N CB -1.330 37.178 38.487 0.036 0.000 0.881 82 N HN 0.125 nan 8.380 nan 0.000 0.548 83 c N 0.370 118.948 118.600 -0.036 0.000 3.288 83 c HA 0.567 5.136 4.570 -0.000 0.000 0.318 83 c C 0.294 174.248 174.090 -0.227 0.000 1.356 83 c CA -0.805 55.453 56.329 -0.119 0.000 1.359 83 c CB 1.474 43.877 42.510 -0.179 0.000 1.688 83 c HN 0.714 nan 8.230 nan 0.000 0.467 84 c N 1.756 120.063 118.600 -0.488 0.000 2.463 84 c HA 0.616 5.186 4.570 -0.000 0.000 0.380 84 c C -0.315 173.381 174.090 -0.656 0.000 1.264 84 c CA -0.198 55.723 56.329 -0.679 0.000 2.161 84 c CB -0.378 41.417 42.510 -1.191 0.000 2.515 84 c HN 0.693 nan 8.230 nan 0.000 0.565 85 F N 2.107 121.804 119.950 -0.421 0.000 2.495 85 F HA 0.656 5.183 4.527 -0.000 0.000 0.327 85 F C 0.048 175.807 175.800 -0.068 0.000 1.103 85 F CA -0.064 57.814 58.000 -0.204 0.000 0.949 85 F CB 1.441 40.367 39.000 -0.124 0.000 1.142 85 F HN 0.533 nan 8.300 nan 0.000 0.457 86 S N 3.697 118.934 115.700 -0.772 0.000 2.605 86 S HA 0.289 4.759 4.470 -0.000 0.000 0.279 86 S C -1.087 172.834 174.600 -1.131 0.000 1.166 86 S CA -0.649 57.185 58.200 -0.610 0.000 0.975 86 S CB 0.727 63.882 63.200 -0.076 0.000 1.111 86 S HN 0.728 nan 8.310 nan 0.000 0.465 87 D N 2.733 122.378 120.400 -1.258 0.000 2.462 87 D HA 0.086 4.726 4.640 -0.000 0.000 0.221 87 D C 1.485 177.143 176.300 -1.070 0.000 1.173 87 D CA 0.321 53.125 54.000 -1.993 0.000 0.831 87 D CB -0.177 39.364 40.800 -2.098 0.000 1.001 87 D HN 0.522 nan 8.370 nan 0.000 0.499 88 T N -1.833 112.368 114.554 -0.588 0.000 2.995 88 T HA 0.051 4.401 4.350 -0.000 0.000 0.269 88 T C 0.894 175.492 174.700 -0.170 0.000 1.091 88 T CA 0.350 62.272 62.100 -0.297 0.000 1.128 88 T CB 0.030 68.786 68.868 -0.187 0.000 0.891 88 T HN 0.061 nan 8.240 nan 0.000 0.492 89 I N 2.428 122.915 120.570 -0.139 0.000 2.498 89 I HA 0.509 4.679 4.170 -0.000 0.000 0.290 89 I C -2.818 173.424 176.117 0.208 0.000 1.032 89 I CA -3.393 57.915 61.300 0.013 0.000 1.073 89 I CB 1.657 39.654 38.000 -0.004 0.000 1.251 89 I HN -0.053 nan 8.210 nan 0.000 0.426 90 P HA 0.340 nan 4.420 nan 0.000 0.276 90 P C -0.388 177.001 177.300 0.149 0.000 1.244 90 P CA -0.150 63.119 63.100 0.281 0.000 0.801 90 P CB 0.461 32.256 31.700 0.158 0.000 1.006 91 E N -2.533 117.697 120.200 0.050 0.000 2.971 91 E HA -0.147 4.203 4.350 -0.000 0.000 0.278 91 E C -0.148 176.446 176.600 -0.010 0.000 1.009 91 E CA 0.314 56.702 56.400 -0.020 0.000 0.862 91 E CB -2.114 27.581 29.700 -0.007 0.000 1.436 91 E HN 0.326 nan 8.360 nan 0.000 0.434 92 V N -4.536 115.393 119.914 0.026 0.000 3.160 92 V HA 0.705 4.825 4.120 -0.000 0.000 0.310 92 V C -2.486 173.643 176.094 0.059 0.000 1.181 92 V CA -2.450 59.864 62.300 0.023 0.000 1.047 92 V CB 1.650 33.486 31.823 0.021 0.000 1.068 92 V HN -0.140 nan 8.190 nan 0.000 0.441 93 P HA 0.079 nan 4.420 nan 0.000 0.267 93 P C -0.405 177.122 177.300 0.379 0.000 1.205 93 P CA 0.268 63.438 63.100 0.117 0.000 0.765 93 P CB 0.402 32.158 31.700 0.095 0.000 0.828 94 W N 1.788 123.042 121.300 -0.077 0.000 2.800 94 W HA 0.124 4.784 4.660 -0.000 0.000 0.249 94 W C 0.757 177.191 176.519 -0.140 0.000 1.294 94 W CA -0.355 56.851 57.345 -0.232 0.000 1.402 94 W CB -0.634 28.601 29.460 -0.374 0.000 1.126 94 W HN 0.258 nan 8.180 nan 0.000 0.652 95 c N 2.059 120.809 118.600 0.250 0.000 2.446 95 c HA 0.668 5.238 4.570 -0.000 0.000 0.329 95 c C -0.866 173.219 174.090 -0.009 0.000 1.166 95 c CA -0.952 55.412 56.329 0.058 0.000 1.341 95 c CB -0.984 41.557 42.510 0.052 0.000 1.970 95 c HN 0.093 nan 8.230 nan 0.000 0.452 96 F N 2.863 122.693 119.950 -0.201 0.000 2.678 96 F HA 0.771 5.298 4.527 -0.000 0.000 0.308 96 F C -1.513 174.136 175.800 -0.251 0.000 1.118 96 F CA -1.505 56.334 58.000 -0.268 0.000 0.959 96 F CB 0.420 39.366 39.000 -0.089 0.000 1.305 96 F HN 0.360 nan 8.300 nan 0.000 0.443 97 F N 3.239 123.287 119.950 0.164 0.000 2.456 97 F HA 0.438 4.965 4.527 -0.000 0.000 0.358 97 F C -1.884 173.980 175.800 0.107 0.000 1.095 97 F CA -2.270 55.772 58.000 0.069 0.000 1.216 97 F CB 0.232 39.282 39.000 0.084 0.000 1.125 97 F HN 0.244 nan 8.300 nan 0.000 0.549 98 P HA 0.119 nan 4.420 nan 0.000 0.271 98 P C -0.901 176.490 177.300 0.153 0.000 1.216 98 P CA -0.052 63.133 63.100 0.142 0.000 0.776 98 P CB 0.935 32.675 31.700 0.067 0.000 0.881 99 M N 1.420 121.097 119.600 0.129 0.000 2.294 99 M HA 0.233 4.713 4.480 -0.000 0.000 0.335 99 M C 0.342 176.675 176.300 0.055 0.000 1.079 99 M CA -0.461 54.891 55.300 0.088 0.000 0.982 99 M CB 1.738 34.387 32.600 0.082 0.000 1.651 99 M HN 0.236 nan 8.290 nan 0.000 0.437 100 S N 1.532 117.255 115.700 0.038 0.000 2.564 100 S HA 0.116 4.586 4.470 -0.000 0.000 0.278 100 S C 0.978 175.586 174.600 0.014 0.000 1.333 100 S CA -0.864 57.350 58.200 0.024 0.000 1.048 100 S CB 0.722 63.933 63.200 0.018 0.000 0.900 100 S HN 0.663 nan 8.310 nan 0.000 0.505 101 V N 0.107 120.027 119.914 0.009 0.000 3.478 101 V HA 0.201 4.321 4.120 -0.000 0.000 0.323 101 V C 0.829 176.920 176.094 -0.005 0.000 1.241 101 V CA 0.620 62.918 62.300 -0.003 0.000 1.274 101 V CB -1.169 30.651 31.823 -0.005 0.000 1.115 101 V HN 0.869 nan 8.190 nan 0.000 0.424 102 E N 1.114 121.316 120.200 0.004 0.000 2.481 102 E HA -0.017 4.333 4.350 -0.000 0.000 0.198 102 E C 1.543 178.159 176.600 0.027 0.000 1.027 102 E CA 0.537 56.946 56.400 0.015 0.000 0.900 102 E CB 0.237 29.948 29.700 0.019 0.000 0.993 102 E HN 0.876 nan 8.360 nan 0.000 0.482 103 D N -0.294 120.113 120.400 0.011 0.000 2.347 103 D HA -0.081 4.559 4.640 -0.000 0.000 0.215 103 D C 0.363 176.638 176.300 -0.041 0.000 0.976 103 D CA 0.069 54.079 54.000 0.017 0.000 0.884 103 D CB -0.238 40.562 40.800 -0.001 0.000 0.915 103 D HN 0.039 nan 8.370 nan 0.000 0.526 104 c N 2.071 120.614 118.600 -0.095 0.000 2.459 104 c HA 0.612 5.182 4.570 -0.000 0.000 0.374 104 c C 0.300 174.296 174.090 -0.157 0.000 1.241 104 c CA -0.480 55.703 56.329 -0.242 0.000 2.352 104 c CB -0.060 42.345 42.510 -0.175 0.000 2.490 104 c HN 0.556 nan 8.230 nan 0.000 0.583 105 H N -1.308 117.677 119.070 -0.142 0.000 2.901 105 H HA 0.255 4.811 4.556 -0.000 0.000 0.267 105 H C -2.060 173.163 175.328 -0.174 0.000 1.434 105 H CA -0.667 55.313 56.048 -0.113 0.000 1.215 105 H CB -0.057 29.700 29.762 -0.008 0.000 1.825 105 H HN 0.512 nan 8.280 nan 0.000 0.470 106 Y N 0.000 120.494 120.300 0.323 0.000 2.660 106 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 106 Y CA 0.000 58.292 58.100 0.320 0.000 1.940 106 Y CB 0.000 38.621 38.460 0.268 0.000 1.050 106 Y HN 0.000 nan 8.280 nan 0.000 0.758