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 1dw0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDTSPAQLIA GYEAAAGAPA DAERGRALFL STQTGGKPDT PSCTTCHGAD DATA SEQUENCE VTRAGQTRTG KEIAPLAPSA TPDRFTDSAR VEKWLGRNcN SVIGRDcTPG DATA SEQUENCE EKADLLAWLA AQ 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.908 174.900 0.014 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 D N -0.721 119.691 120.400 0.020 0.000 2.433 2 D HA 0.428 5.068 4.640 -0.000 0.000 0.211 2 D C 0.623 176.932 176.300 0.015 0.000 1.114 2 D CA 0.716 54.725 54.000 0.015 0.000 0.837 2 D CB 1.290 42.099 40.800 0.016 0.000 0.984 2 D HN 0.515 nan 8.370 nan 0.000 0.505 3 T N -1.082 113.485 114.554 0.022 0.000 2.762 3 T HA 0.561 4.911 4.350 -0.000 0.000 0.301 3 T C -1.471 173.247 174.700 0.030 0.000 1.299 3 T CA -0.376 61.736 62.100 0.020 0.000 1.005 3 T CB 1.304 70.184 68.868 0.020 0.000 1.377 3 T HN 0.113 nan 8.240 nan 0.000 0.504 4 S N 1.224 116.940 115.700 0.027 0.000 2.681 4 S HA 0.636 5.106 4.470 -0.000 0.000 0.299 4 S C -2.147 172.489 174.600 0.060 0.000 1.113 4 S CA -1.283 56.940 58.200 0.039 0.000 1.013 4 S CB 1.441 64.655 63.200 0.024 0.000 1.076 4 S HN 0.488 nan 8.310 nan 0.000 0.534 5 P HA 0.003 nan 4.420 nan 0.000 0.216 5 P C 1.499 178.828 177.300 0.049 0.000 1.150 5 P CA 1.835 64.999 63.100 0.107 0.000 0.837 5 P CB -0.197 31.587 31.700 0.139 0.000 0.786 6 A N -0.397 122.442 122.820 0.032 0.000 1.930 6 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 6 A C 2.255 179.840 177.584 0.003 0.000 1.175 6 A CA 1.472 53.518 52.037 0.016 0.000 0.627 6 A CB -1.257 17.750 19.000 0.012 0.000 0.815 6 A HN 0.179 nan 8.150 nan 0.000 0.443 7 Q N -0.483 119.315 119.800 -0.003 0.000 2.084 7 Q HA -0.091 4.250 4.340 -0.000 0.000 0.202 7 Q C 2.088 178.050 176.000 -0.063 0.000 0.978 7 Q CA 1.349 57.136 55.803 -0.026 0.000 0.844 7 Q CB -0.300 28.425 28.738 -0.021 0.000 0.898 7 Q HN 0.686 nan 8.270 nan 0.000 0.426 8 L N 0.154 121.346 121.223 -0.051 0.000 2.017 8 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 8 L C 2.322 179.117 176.870 -0.125 0.000 1.073 8 L CA 1.078 55.841 54.840 -0.129 0.000 0.745 8 L CB -0.420 41.634 42.059 -0.008 0.000 0.894 8 L HN 0.252 nan 8.230 nan 0.000 0.432 9 I N -0.045 120.539 120.570 0.023 0.000 2.226 9 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 9 I C 2.792 178.940 176.117 0.052 0.000 1.100 9 I CA 1.183 62.541 61.300 0.097 0.000 1.374 9 I CB -0.487 37.549 38.000 0.060 0.000 1.057 9 I HN 0.201 nan 8.210 nan 0.000 0.413 10 A N 0.893 123.713 122.820 0.000 0.000 1.972 10 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 10 A C 2.430 179.995 177.584 -0.030 0.000 1.169 10 A CA 1.867 53.901 52.037 -0.006 0.000 0.635 10 A CB -1.346 17.645 19.000 -0.014 0.000 0.810 10 A HN 0.473 nan 8.150 nan 0.000 0.446 11 G N -1.599 107.136 108.800 -0.108 0.000 2.402 11 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 11 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 11 G C 1.490 176.327 174.900 -0.106 0.000 1.162 11 G CA 1.066 46.072 45.100 -0.157 0.000 0.777 11 G HN 0.624 nan 8.290 nan 0.000 0.539 12 Y N 0.826 121.128 120.300 0.004 0.000 2.181 12 Y HA -0.063 4.487 4.550 -0.000 0.000 0.288 12 Y C 2.958 178.859 175.900 0.003 0.000 1.146 12 Y CA 1.176 59.278 58.100 0.003 0.000 1.164 12 Y CB 0.018 38.478 38.460 -0.000 0.000 0.982 12 Y HN 0.249 nan 8.280 nan 0.000 0.515 13 E N 0.236 120.525 120.200 0.148 0.000 2.085 13 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 13 E C 2.397 179.032 176.600 0.059 0.000 0.994 13 E CA 0.947 57.398 56.400 0.085 0.000 0.801 13 E CB -0.252 29.482 29.700 0.056 0.000 0.743 13 E HN 0.488 nan 8.360 nan 0.000 0.453 14 A N 1.336 124.182 122.820 0.043 0.000 1.930 14 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 14 A C 2.356 179.962 177.584 0.037 0.000 1.175 14 A CA 1.602 53.656 52.037 0.027 0.000 0.627 14 A CB -0.500 18.505 19.000 0.009 0.000 0.815 14 A HN 0.291 nan 8.150 nan 0.000 0.443 15 A N -0.376 122.478 122.820 0.057 0.000 1.929 15 A HA 0.280 4.600 4.320 -0.000 0.000 0.216 15 A C 2.408 180.027 177.584 0.060 0.000 1.176 15 A CA 1.710 53.785 52.037 0.063 0.000 0.628 15 A CB -0.764 18.296 19.000 0.100 0.000 0.816 15 A HN 0.968 nan 8.150 nan 0.000 0.444 16 A N -1.712 121.149 122.820 0.068 0.000 2.014 16 A HA 0.360 4.680 4.320 -0.000 0.000 0.218 16 A C 1.981 179.585 177.584 0.033 0.000 1.163 16 A CA 1.509 53.575 52.037 0.048 0.000 0.652 16 A CB -0.886 18.142 19.000 0.047 0.000 0.808 16 A HN 1.893 nan 8.150 nan 0.000 0.449 17 G N -2.660 106.159 108.800 0.032 0.000 2.136 17 G HA2 0.256 4.216 3.960 -0.000 0.000 0.242 17 G HA3 0.256 4.216 3.960 -0.000 0.000 0.242 17 G C 0.160 175.072 174.900 0.021 0.000 0.989 17 G CA 0.558 45.671 45.100 0.023 0.000 0.682 17 G HN 1.934 nan 8.290 nan 0.000 0.522 18 A N -0.952 121.883 122.820 0.025 0.000 2.605 18 A HA 0.867 5.187 4.320 -0.000 0.000 0.294 18 A C -2.979 174.620 177.584 0.026 0.000 1.062 18 A CA -0.844 51.206 52.037 0.021 0.000 0.682 18 A CB 1.383 20.394 19.000 0.017 0.000 1.278 18 A HN 0.165 nan 8.150 nan 0.000 0.410 19 P HA 0.468 nan 4.420 nan 0.000 0.272 19 P C 0.020 177.336 177.300 0.027 0.000 1.230 19 P CA 0.047 63.162 63.100 0.025 0.000 0.788 19 P CB 0.745 32.457 31.700 0.020 0.000 0.949 20 A N 1.407 124.246 122.820 0.032 0.000 2.386 20 A HA 0.291 4.612 4.320 -0.000 0.000 0.248 20 A C 0.072 177.672 177.584 0.028 0.000 1.082 20 A CA 0.207 52.263 52.037 0.032 0.000 0.789 20 A CB -0.244 18.779 19.000 0.039 0.000 1.025 20 A HN 0.529 nan 8.150 nan 0.000 0.490 21 D N 1.317 121.732 120.400 0.025 0.000 2.440 21 D HA 0.498 5.138 4.640 -0.000 0.000 0.252 21 D C 0.775 177.095 176.300 0.034 0.000 1.180 21 D CA 0.193 54.207 54.000 0.024 0.000 0.894 21 D CB 1.301 42.107 40.800 0.009 0.000 1.111 21 D HN 0.436 nan 8.370 nan 0.000 0.544 22 A N 3.280 126.139 122.820 0.065 0.000 1.972 22 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 22 A C 1.942 179.558 177.584 0.055 0.000 1.169 22 A CA 2.175 54.289 52.037 0.130 0.000 0.635 22 A CB -0.587 18.530 19.000 0.196 0.000 0.810 22 A HN 0.616 nan 8.150 nan 0.000 0.446 23 E N 0.295 120.501 120.200 0.009 0.000 2.072 23 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 23 E C 2.130 178.662 176.600 -0.112 0.000 0.985 23 E CA 1.314 57.675 56.400 -0.064 0.000 0.801 23 E CB -0.646 29.037 29.700 -0.029 0.000 0.750 23 E HN 0.740 nan 8.360 nan 0.000 0.452 24 R N -0.516 119.944 120.500 -0.066 0.000 2.092 24 R HA -0.024 4.316 4.340 -0.000 0.000 0.231 24 R C 2.805 179.052 176.300 -0.088 0.000 1.119 24 R CA 0.955 57.015 56.100 -0.068 0.000 0.970 24 R CB -0.396 29.883 30.300 -0.035 0.000 0.864 24 R HN 0.463 nan 8.270 nan 0.000 0.440 25 G N 0.862 109.621 108.800 -0.069 0.000 2.404 25 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.215 25 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.215 25 G C 1.446 176.207 174.900 -0.230 0.000 1.174 25 G CA 0.340 45.417 45.100 -0.038 0.000 0.780 25 G HN 0.229 nan 8.290 nan 0.000 0.537 26 R N 0.547 120.683 120.500 -0.606 0.000 2.083 26 R HA -0.047 4.293 4.340 -0.000 0.000 0.237 26 R C 2.863 178.821 176.300 -0.570 0.000 1.137 26 R CA 1.571 56.919 56.100 -1.254 0.000 0.951 26 R CB -0.418 29.028 30.300 -1.423 0.000 0.851 26 R HN 0.292 nan 8.270 nan 0.000 0.434 27 A N 1.013 123.640 122.820 -0.321 0.000 1.902 27 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 27 A C 2.034 179.548 177.584 -0.117 0.000 1.181 27 A CA 1.212 53.140 52.037 -0.181 0.000 0.623 27 A CB -0.555 18.371 19.000 -0.123 0.000 0.818 27 A HN 0.382 nan 8.150 nan 0.000 0.443 28 L N -1.764 119.405 121.223 -0.089 0.000 2.056 28 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 28 L C 2.179 179.045 176.870 -0.007 0.000 1.078 28 L CA 2.015 56.832 54.840 -0.039 0.000 0.749 28 L CB -0.755 41.294 42.059 -0.017 0.000 0.901 28 L HN 0.417 nan 8.230 nan 0.000 0.433 29 F N -0.406 119.458 119.950 -0.143 0.000 2.134 29 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 29 F C 1.997 177.759 175.800 -0.063 0.000 1.097 29 F CA 1.660 59.618 58.000 -0.069 0.000 1.264 29 F CB -0.056 38.906 39.000 -0.064 0.000 1.001 29 F HN 0.018 nan 8.300 nan 0.000 0.479 30 L N -0.098 121.166 121.223 0.067 0.000 2.492 30 L HA 0.020 4.360 4.340 -0.000 0.000 0.223 30 L C 1.259 178.110 176.870 -0.032 0.000 1.132 30 L CA 0.166 55.022 54.840 0.026 0.000 0.850 30 L CB -0.973 41.078 42.059 -0.013 0.000 0.966 30 L HN 0.131 nan 8.230 nan 0.000 0.454 31 S N -0.558 115.110 115.700 -0.053 0.000 2.579 31 S HA 0.110 4.580 4.470 -0.000 0.000 0.275 31 S C 0.290 174.858 174.600 -0.054 0.000 1.345 31 S CA -0.511 57.658 58.200 -0.051 0.000 1.031 31 S CB 0.886 64.056 63.200 -0.050 0.000 0.892 31 S HN 0.070 nan 8.310 nan 0.000 0.529 32 T N 3.672 118.202 114.554 -0.040 0.000 2.749 32 T HA 0.376 4.726 4.350 -0.000 0.000 0.287 32 T C -0.239 174.440 174.700 -0.035 0.000 0.970 32 T CA -0.605 61.473 62.100 -0.037 0.000 0.980 32 T CB 0.883 69.735 68.868 -0.026 0.000 0.924 32 T HN 0.586 nan 8.240 nan 0.000 0.456 33 Q N 1.742 121.520 119.800 -0.037 0.000 2.241 33 Q HA 0.631 4.971 4.340 -0.000 0.000 0.262 33 Q C 0.747 176.732 176.000 -0.024 0.000 1.014 33 Q CA -0.505 55.279 55.803 -0.031 0.000 0.885 33 Q CB 1.504 30.222 28.738 -0.034 0.000 1.311 33 Q HN 0.896 nan 8.270 nan 0.000 0.461 34 T N -1.693 112.849 114.554 -0.020 0.000 3.058 34 T HA 0.255 4.605 4.350 -0.000 0.000 0.278 34 T C 1.116 175.807 174.700 -0.014 0.000 0.974 34 T CA 0.496 62.586 62.100 -0.016 0.000 0.893 34 T CB 0.184 69.043 68.868 -0.014 0.000 1.138 34 T HN 0.577 nan 8.240 nan 0.000 0.529 35 G N 0.716 109.507 108.800 -0.014 0.000 2.623 35 G HA2 0.435 4.395 3.960 -0.000 0.000 0.214 35 G HA3 0.435 4.395 3.960 -0.000 0.000 0.214 35 G C 0.976 175.870 174.900 -0.010 0.000 1.138 35 G CA 0.770 45.864 45.100 -0.012 0.000 0.794 35 G HN 0.675 nan 8.290 nan 0.000 0.535 36 G N -0.057 108.736 108.800 -0.012 0.000 2.714 36 G HA2 0.434 4.394 3.960 -0.000 0.000 0.197 36 G HA3 0.434 4.394 3.960 -0.000 0.000 0.197 36 G C -0.200 174.695 174.900 -0.008 0.000 1.449 36 G CA -0.751 44.344 45.100 -0.009 0.000 1.065 36 G HN 0.225 nan 8.290 nan 0.000 0.575 37 K N 1.258 121.654 120.400 -0.006 0.000 2.237 37 K HA 0.169 4.489 4.320 -0.000 0.000 0.270 37 K C -1.375 175.220 176.600 -0.008 0.000 1.015 37 K CA -1.353 54.931 56.287 -0.005 0.000 0.949 37 K CB 1.759 34.258 32.500 -0.002 0.000 0.976 37 K HN 0.136 nan 8.250 nan 0.000 0.472 38 P HA -0.190 nan 4.420 nan 0.000 0.218 38 P C 0.378 177.671 177.300 -0.010 0.000 1.149 38 P CA 1.385 64.480 63.100 -0.009 0.000 0.817 38 P CB 0.114 31.810 31.700 -0.007 0.000 0.785 39 D N -0.273 120.122 120.400 -0.009 0.000 2.349 39 D HA -0.042 4.598 4.640 -0.000 0.000 0.224 39 D C 0.217 176.507 176.300 -0.017 0.000 1.029 39 D CA 0.697 54.690 54.000 -0.011 0.000 0.879 39 D CB -0.744 40.052 40.800 -0.008 0.000 0.906 39 D HN 0.223 nan 8.370 nan 0.000 0.528 40 T N -1.874 112.669 114.554 -0.018 0.000 3.418 40 T HA 0.308 4.658 4.350 -0.000 0.000 0.315 40 T C -2.265 172.415 174.700 -0.033 0.000 1.447 40 T CA -1.299 60.785 62.100 -0.028 0.000 1.641 40 T CB 1.795 70.649 68.868 -0.023 0.000 0.904 40 T HN -0.239 nan 8.240 nan 0.000 0.640 41 P HA 0.124 nan 4.420 nan 0.000 0.229 41 P C 0.380 177.648 177.300 -0.053 0.000 1.160 41 P CA 0.454 63.532 63.100 -0.037 0.000 0.777 41 P CB 0.391 32.073 31.700 -0.030 0.000 0.814 42 S N -2.502 113.155 115.700 -0.072 0.000 2.570 42 S HA 0.296 4.766 4.470 -0.000 0.000 0.270 42 S C 1.008 175.504 174.600 -0.173 0.000 1.149 42 S CA -0.603 57.528 58.200 -0.115 0.000 0.837 42 S CB 0.390 63.531 63.200 -0.097 0.000 1.124 42 S HN -0.016 nan 8.310 nan 0.000 0.465 43 C N 1.728 120.839 119.300 -0.316 0.000 2.411 43 C HA -0.039 4.421 4.460 -0.000 0.000 0.279 43 C C 2.879 177.633 174.990 -0.393 0.000 1.288 43 C CA 1.580 60.301 59.018 -0.495 0.000 1.764 43 C CB -1.841 25.112 27.740 -1.312 0.000 1.974 43 C HN 1.003 nan 8.230 nan 0.000 0.498 44 T N -1.806 112.575 114.554 -0.287 0.000 3.035 44 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 44 T C 1.376 176.067 174.700 -0.015 0.000 1.109 44 T CA 1.833 63.916 62.100 -0.027 0.000 1.119 44 T CB -0.690 68.213 68.868 0.058 0.000 0.900 44 T HN 0.512 nan 8.240 nan 0.000 0.503 45 T N 1.014 115.529 114.554 -0.064 0.000 2.720 45 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 45 T C 2.023 176.685 174.700 -0.064 0.000 1.037 45 T CA 1.603 63.673 62.100 -0.051 0.000 1.144 45 T CB -0.616 68.218 68.868 -0.057 0.000 0.864 45 T HN 0.586 nan 8.240 nan 0.000 0.444 46 C N -0.410 118.816 119.300 -0.124 0.000 2.609 46 C HA 0.194 4.654 4.460 -0.000 0.000 0.305 46 C C 2.180 177.046 174.990 -0.208 0.000 1.319 46 C CA -0.423 58.471 59.018 -0.207 0.000 1.793 46 C CB -0.566 26.952 27.740 -0.369 0.000 2.260 46 C HN 0.586 nan 8.230 nan 0.000 0.535 47 H N 0.789 119.903 119.070 0.073 0.000 2.551 47 H HA 0.296 4.852 4.556 -0.000 0.000 0.271 47 H C 1.455 176.902 175.328 0.199 0.000 0.984 47 H CA 1.136 57.286 56.048 0.169 0.000 1.164 47 H CB -0.088 29.895 29.762 0.368 0.000 1.437 47 H HN 0.555 nan 8.280 nan 0.000 0.550 48 G N 0.226 109.170 108.800 0.239 0.000 2.860 48 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.553 48 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.553 48 G C 0.847 175.934 174.900 0.311 0.000 1.439 48 G CA 0.015 45.239 45.100 0.206 0.000 0.879 48 G HN 0.432 nan 8.290 nan 0.000 0.545 49 A N -0.616 122.343 122.820 0.232 0.000 2.132 49 A HA 0.411 4.731 4.320 -0.000 0.000 0.213 49 A C 1.078 178.815 177.584 0.255 0.000 1.154 49 A CA 1.893 54.084 52.037 0.257 0.000 0.753 49 A CB 0.114 19.209 19.000 0.158 0.000 0.826 49 A HN 1.002 nan 8.150 nan 0.000 0.469 50 D N 0.183 120.696 120.400 0.189 0.000 2.461 50 D HA 0.294 4.934 4.640 -0.000 0.000 0.240 50 D C 0.901 177.258 176.300 0.095 0.000 1.094 50 D CA -0.081 53.997 54.000 0.131 0.000 0.868 50 D CB 1.472 42.323 40.800 0.084 0.000 1.062 50 D HN 0.110 nan 8.370 nan 0.000 0.530 51 V N 2.041 121.976 119.914 0.034 0.000 3.510 51 V HA 0.003 4.123 4.120 -0.000 0.000 0.270 51 V C 1.609 177.668 176.094 -0.058 0.000 1.201 51 V CA 1.424 63.711 62.300 -0.022 0.000 1.166 51 V CB -1.220 30.491 31.823 -0.187 0.000 0.825 51 V HN 0.619 nan 8.190 nan 0.000 0.484 52 T N -2.167 112.356 114.554 -0.051 0.000 3.113 52 T HA 0.186 4.536 4.350 -0.000 0.000 0.256 52 T C 0.964 175.652 174.700 -0.019 0.000 1.131 52 T CA 0.034 62.103 62.100 -0.051 0.000 1.074 52 T CB -0.083 68.753 68.868 -0.052 0.000 0.944 52 T HN 0.587 nan 8.240 nan 0.000 0.516 53 R N 0.694 121.200 120.500 0.009 0.000 2.674 53 R HA 0.749 5.089 4.340 -0.000 0.000 0.266 53 R C 0.046 176.365 176.300 0.031 0.000 1.016 53 R CA -0.696 55.415 56.100 0.019 0.000 1.062 53 R CB 1.046 31.364 30.300 0.031 0.000 1.142 53 R HN 0.294 nan 8.270 nan 0.000 0.517 54 A N 0.686 123.520 122.820 0.023 0.000 2.425 54 A HA 0.433 4.753 4.320 -0.000 0.000 0.242 54 A C 0.454 178.067 177.584 0.048 0.000 1.077 54 A CA 0.225 52.278 52.037 0.027 0.000 0.781 54 A CB 0.289 19.294 19.000 0.009 0.000 1.020 54 A HN 0.782 nan 8.150 nan 0.000 0.494 55 G N -0.165 108.670 108.800 0.058 0.000 2.583 55 G HA2 0.593 4.553 3.960 -0.000 0.000 0.280 55 G HA3 0.593 4.553 3.960 -0.000 0.000 0.280 55 G C -1.051 173.844 174.900 -0.008 0.000 1.376 55 G CA -0.340 44.786 45.100 0.044 0.000 1.043 55 G HN 0.919 nan 8.290 nan 0.000 0.538 56 Q N -0.496 119.278 119.800 -0.043 0.000 2.320 56 Q HA 0.444 4.784 4.340 -0.000 0.000 0.272 56 Q C -0.204 175.752 176.000 -0.074 0.000 1.023 56 Q CA -1.027 54.748 55.803 -0.046 0.000 0.855 56 Q CB 0.219 28.942 28.738 -0.025 0.000 1.367 56 Q HN 0.775 nan 8.270 nan 0.000 0.406 57 T N -1.087 113.430 114.554 -0.062 0.000 2.729 57 T HA 0.344 4.694 4.350 -0.000 0.000 0.298 57 T C 0.845 175.521 174.700 -0.039 0.000 1.013 57 T CA -0.594 61.470 62.100 -0.059 0.000 0.957 57 T CB 0.660 69.507 68.868 -0.036 0.000 1.130 57 T HN 0.496 nan 8.240 nan 0.000 0.526 58 R N -0.297 120.185 120.500 -0.028 0.000 2.328 58 R HA 0.026 4.366 4.340 -0.000 0.000 0.207 58 R C 1.587 177.880 176.300 -0.012 0.000 1.056 58 R CA 0.643 56.732 56.100 -0.019 0.000 1.016 58 R CB -0.855 29.438 30.300 -0.012 0.000 0.872 58 R HN 0.684 nan 8.270 nan 0.000 0.471 59 T N -1.210 113.338 114.554 -0.010 0.000 3.044 59 T HA 0.204 4.554 4.350 -0.000 0.000 0.260 59 T C 0.852 175.548 174.700 -0.008 0.000 1.019 59 T CA 0.726 62.822 62.100 -0.006 0.000 0.921 59 T CB 0.632 69.499 68.868 -0.001 0.000 1.053 59 T HN 0.502 nan 8.240 nan 0.000 0.533 60 G N 2.232 111.024 108.800 -0.013 0.000 2.141 60 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.231 60 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.231 60 G C -0.017 174.876 174.900 -0.013 0.000 0.984 60 G CA -0.398 44.695 45.100 -0.012 0.000 0.660 60 G HN 0.392 nan 8.290 nan 0.000 0.525 61 K N 0.870 121.260 120.400 -0.015 0.000 2.270 61 K HA 0.315 4.635 4.320 -0.000 0.000 0.276 61 K C 0.480 177.066 176.600 -0.024 0.000 1.023 61 K CA -0.530 55.748 56.287 -0.016 0.000 0.955 61 K CB 1.429 33.920 32.500 -0.014 0.000 0.975 61 K HN 0.526 nan 8.250 nan 0.000 0.471 62 E N 2.697 122.884 120.200 -0.021 0.000 2.384 62 E HA 0.081 4.431 4.350 -0.000 0.000 0.266 62 E C -0.721 175.859 176.600 -0.033 0.000 1.012 62 E CA -0.172 56.215 56.400 -0.022 0.000 0.901 62 E CB 0.511 30.202 29.700 -0.016 0.000 0.967 62 E HN 0.354 nan 8.360 nan 0.000 0.435 63 I N 3.499 124.050 120.570 -0.032 0.000 2.404 63 I HA 0.317 4.487 4.170 -0.000 0.000 0.293 63 I C 0.276 176.385 176.117 -0.013 0.000 0.992 63 I CA -0.921 60.355 61.300 -0.040 0.000 1.149 63 I CB 1.703 39.670 38.000 -0.055 0.000 1.315 63 I HN 0.595 nan 8.210 nan 0.000 0.446 64 A N 7.859 130.659 122.820 -0.033 0.000 2.520 64 A HA 0.316 4.636 4.320 -0.000 0.000 0.235 64 A C -2.322 175.255 177.584 -0.012 0.000 1.065 64 A CA -0.763 51.254 52.037 -0.034 0.000 0.764 64 A CB -0.697 18.265 19.000 -0.063 0.000 1.002 64 A HN 0.436 nan 8.150 nan 0.000 0.502 65 P HA -0.001 nan 4.420 nan 0.000 0.265 65 P C 0.710 177.972 177.300 -0.063 0.000 1.187 65 P CA 0.083 63.172 63.100 -0.018 0.000 0.766 65 P CB 0.380 32.057 31.700 -0.039 0.000 0.820 66 L N 1.545 122.732 121.223 -0.060 0.000 2.313 66 L HA 0.028 4.368 4.340 -0.000 0.000 0.214 66 L C 1.082 177.864 176.870 -0.147 0.000 1.119 66 L CA 0.372 55.135 54.840 -0.129 0.000 0.809 66 L CB -0.334 41.626 42.059 -0.165 0.000 0.933 66 L HN 0.405 nan 8.230 nan 0.000 0.449 67 A N 0.335 123.066 122.820 -0.148 0.000 2.488 67 A HA 0.198 4.518 4.320 -0.000 0.000 0.249 67 A C -1.631 175.859 177.584 -0.157 0.000 1.083 67 A CA -1.033 50.909 52.037 -0.158 0.000 0.768 67 A CB 0.044 18.947 19.000 -0.162 0.000 1.017 67 A HN 0.019 nan 8.150 nan 0.000 0.496 68 P HA -0.172 nan 4.420 nan 0.000 0.219 68 P C 1.687 178.922 177.300 -0.107 0.000 1.146 68 P CA 1.843 64.857 63.100 -0.144 0.000 0.808 68 P CB 0.075 31.735 31.700 -0.068 0.000 0.779 69 S N -0.821 114.821 115.700 -0.096 0.000 2.419 69 S HA -0.084 4.386 4.470 -0.000 0.000 0.233 69 S C 1.963 176.518 174.600 -0.075 0.000 1.016 69 S CA 1.210 59.363 58.200 -0.078 0.000 0.974 69 S CB -1.138 62.017 63.200 -0.077 0.000 0.786 69 S HN 0.133 nan 8.310 nan 0.000 0.492 70 A N 0.845 123.614 122.820 -0.085 0.000 2.014 70 A HA 0.327 4.647 4.320 -0.000 0.000 0.210 70 A C 1.484 179.019 177.584 -0.081 0.000 1.188 70 A CA 1.015 53.008 52.037 -0.073 0.000 0.731 70 A CB -0.178 18.782 19.000 -0.067 0.000 0.858 70 A HN 0.608 nan 8.150 nan 0.000 0.464 71 T N -1.440 113.048 114.554 -0.111 0.000 3.009 71 T HA 0.488 4.838 4.350 -0.000 0.000 0.346 71 T C -2.492 172.120 174.700 -0.148 0.000 1.092 71 T CA -1.468 60.559 62.100 -0.122 0.000 1.080 71 T CB 1.400 70.192 68.868 -0.126 0.000 1.037 71 T HN -0.060 nan 8.240 nan 0.000 0.487 72 P HA -0.084 nan 4.420 nan 0.000 0.218 72 P C 0.944 178.175 177.300 -0.116 0.000 1.146 72 P CA 1.017 64.056 63.100 -0.101 0.000 0.813 72 P CB 0.113 31.773 31.700 -0.068 0.000 0.778 73 D N -2.335 117.989 120.400 -0.126 0.000 2.328 73 D HA -0.022 4.618 4.640 -0.000 0.000 0.226 73 D C 0.438 176.622 176.300 -0.193 0.000 1.066 73 D CA 0.056 53.985 54.000 -0.118 0.000 0.861 73 D CB -0.366 40.384 40.800 -0.083 0.000 0.912 73 D HN 0.003 nan 8.370 nan 0.000 0.521 74 R N 0.510 120.805 120.500 -0.341 0.000 2.640 74 R HA -0.018 4.322 4.340 -0.000 0.000 0.270 74 R C 0.297 176.228 176.300 -0.614 0.000 1.024 74 R CA -0.057 55.614 56.100 -0.714 0.000 1.085 74 R CB -0.365 29.233 30.300 -1.169 0.000 0.963 74 R HN 0.148 nan 8.270 nan 0.000 0.426 75 F N -1.078 118.878 119.950 0.009 0.000 3.093 75 F HA -0.242 4.285 4.527 0.000 0.000 0.287 75 F C 1.239 177.054 175.800 0.026 0.000 0.882 75 F CA 1.286 59.304 58.000 0.030 0.000 1.063 75 F CB -2.801 36.214 39.000 0.024 0.000 1.097 75 F HN 0.615 nan 8.300 nan 0.000 0.604 76 T N -4.494 110.113 114.554 0.088 0.000 3.085 76 T HA 0.250 4.600 4.350 -0.000 0.000 0.264 76 T C -0.001 174.736 174.700 0.061 0.000 1.019 76 T CA 0.289 62.426 62.100 0.062 0.000 0.910 76 T CB 0.702 69.580 68.868 0.017 0.000 1.059 76 T HN 0.330 nan 8.240 nan 0.000 0.542 77 D N 1.383 121.835 120.400 0.086 0.000 2.620 77 D HA 0.302 4.942 4.640 -0.000 0.000 0.252 77 D C 1.159 177.521 176.300 0.103 0.000 1.207 77 D CA -0.227 53.821 54.000 0.080 0.000 0.884 77 D CB 2.383 43.231 40.800 0.080 0.000 1.262 77 D HN 0.159 nan 8.370 nan 0.000 0.552 78 S N 2.811 118.555 115.700 0.074 0.000 2.368 78 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 78 S C 2.034 176.689 174.600 0.092 0.000 1.029 78 S CA 0.926 59.169 58.200 0.072 0.000 0.988 78 S CB -0.210 63.002 63.200 0.020 0.000 0.838 78 S HN 0.464 nan 8.310 nan 0.000 0.462 79 A N 2.283 125.148 122.820 0.075 0.000 1.930 79 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 79 A C 2.310 179.953 177.584 0.098 0.000 1.175 79 A CA 1.443 53.521 52.037 0.068 0.000 0.627 79 A CB -0.716 18.311 19.000 0.044 0.000 0.815 79 A HN 0.538 nan 8.150 nan 0.000 0.443 80 R N -0.376 120.208 120.500 0.141 0.000 2.081 80 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 80 R C 1.894 178.388 176.300 0.323 0.000 1.131 80 R CA 1.702 57.943 56.100 0.235 0.000 0.960 80 R CB -0.379 30.068 30.300 0.245 0.000 0.856 80 R HN 0.307 nan 8.270 nan 0.000 0.436 81 V N 1.288 121.372 119.914 0.284 0.000 2.343 81 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 81 V C 2.270 178.522 176.094 0.263 0.000 1.051 81 V CA 1.786 64.280 62.300 0.323 0.000 1.036 81 V CB -0.417 31.596 31.823 0.317 0.000 0.654 81 V HN 0.357 nan 8.190 nan 0.000 0.451 82 E N 0.111 120.431 120.200 0.199 0.000 2.110 82 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 82 E C 2.223 178.859 176.600 0.061 0.000 0.988 82 E CA 1.247 57.733 56.400 0.143 0.000 0.804 82 E CB -0.191 29.580 29.700 0.118 0.000 0.745 82 E HN 0.601 nan 8.360 nan 0.000 0.458 83 K N -0.131 120.268 120.400 -0.002 0.000 2.002 83 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 83 K C 2.023 178.433 176.600 -0.317 0.000 1.048 83 K CA 1.603 57.765 56.287 -0.209 0.000 0.930 83 K CB -0.217 32.078 32.500 -0.341 0.000 0.714 83 K HN 0.075 nan 8.250 nan 0.000 0.438 84 W N 1.080 122.434 121.300 0.090 0.000 2.418 84 W HA -0.006 4.654 4.660 -0.000 0.000 0.292 84 W C 1.952 178.528 176.519 0.096 0.000 1.213 84 W CA 0.329 57.734 57.345 0.101 0.000 1.283 84 W CB -0.192 29.347 29.460 0.132 0.000 1.119 84 W HN 0.043 nan 8.180 nan 0.000 0.542 85 L N -0.062 121.317 121.223 0.261 0.000 2.083 85 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 85 L C 2.684 179.607 176.870 0.090 0.000 1.083 85 L CA 1.427 56.364 54.840 0.161 0.000 0.752 85 L CB -1.451 40.668 42.059 0.100 0.000 0.899 85 L HN 0.145 nan 8.230 nan 0.000 0.433 86 G N -0.195 108.634 108.800 0.048 0.000 2.480 86 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.216 86 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.216 86 G C 1.731 176.635 174.900 0.006 0.000 1.200 86 G CA 0.893 45.997 45.100 0.008 0.000 0.782 86 G HN 0.250 nan 8.290 nan 0.000 0.554 87 R N 0.147 120.639 120.500 -0.013 0.000 2.066 87 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 87 R C 2.412 178.757 176.300 0.075 0.000 1.131 87 R CA 1.527 57.629 56.100 0.003 0.000 0.955 87 R CB -0.207 30.057 30.300 -0.060 0.000 0.851 87 R HN 0.269 nan 8.270 nan 0.000 0.432 88 N N 0.048 118.835 118.700 0.145 0.000 2.216 88 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 88 N C 1.804 177.363 175.510 0.081 0.000 1.017 88 N CA 1.206 54.346 53.050 0.150 0.000 0.861 88 N CB -0.555 38.076 38.487 0.239 0.000 0.986 88 N HN 0.271 nan 8.380 nan 0.000 0.428 89 c N 0.920 119.560 118.600 0.066 0.000 2.429 89 c HA -0.021 4.549 4.570 -0.000 0.000 0.277 89 c C 2.456 176.556 174.090 0.016 0.000 1.262 89 c CA 0.372 56.719 56.329 0.030 0.000 1.733 89 c CB -1.392 41.129 42.510 0.018 0.000 2.010 89 c HN 0.505 nan 8.230 nan 0.000 0.483 90 N N 0.840 119.551 118.700 0.018 0.000 2.120 90 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 90 N C 1.871 177.387 175.510 0.009 0.000 1.024 90 N CA 1.640 54.695 53.050 0.008 0.000 0.852 90 N CB -0.137 38.353 38.487 0.004 0.000 1.003 90 N HN 0.385 nan 8.380 nan 0.000 0.424 91 S N -0.425 115.286 115.700 0.018 0.000 2.368 91 S HA -0.056 4.414 4.470 -0.000 0.000 0.225 91 S C 2.026 176.627 174.600 0.002 0.000 1.030 91 S CA 0.804 59.012 58.200 0.014 0.000 0.999 91 S CB -0.130 63.087 63.200 0.028 0.000 0.844 91 S HN 0.097 nan 8.310 nan 0.000 0.459 92 V N 1.293 121.206 119.914 -0.002 0.000 2.331 92 V HA 0.074 4.194 4.120 -0.000 0.000 0.242 92 V C 1.880 177.962 176.094 -0.021 0.000 1.034 92 V CA 1.270 63.558 62.300 -0.020 0.000 1.027 92 V CB -0.448 31.353 31.823 -0.037 0.000 0.667 92 V HN 0.409 nan 8.190 nan 0.000 0.457 93 I N 0.108 120.669 120.570 -0.016 0.000 3.228 93 I HA 0.287 4.457 4.170 -0.000 0.000 0.279 93 I C 1.765 177.875 176.117 -0.011 0.000 1.221 93 I CA 1.029 62.319 61.300 -0.016 0.000 1.458 93 I CB 0.013 38.004 38.000 -0.016 0.000 1.105 93 I HN 0.492 nan 8.210 nan 0.000 0.445 94 G N 2.397 111.193 108.800 -0.007 0.000 2.141 94 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.231 94 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.231 94 G C 0.285 175.182 174.900 -0.005 0.000 0.984 94 G CA 0.246 45.342 45.100 -0.006 0.000 0.660 94 G HN 0.556 nan 8.290 nan 0.000 0.525 95 R N -1.182 119.315 120.500 -0.005 0.000 2.728 95 R HA 0.592 4.932 4.340 -0.000 0.000 0.274 95 R C -1.486 174.812 176.300 -0.004 0.000 1.030 95 R CA -1.065 55.032 56.100 -0.005 0.000 0.876 95 R CB 0.393 30.689 30.300 -0.006 0.000 1.259 95 R HN -0.047 nan 8.270 nan 0.000 0.468 96 D N 0.415 120.813 120.400 -0.004 0.000 2.382 96 D HA 0.126 4.766 4.640 -0.000 0.000 0.240 96 D C 0.025 176.318 176.300 -0.011 0.000 1.146 96 D CA -0.058 53.940 54.000 -0.004 0.000 0.897 96 D CB 0.717 41.516 40.800 -0.002 0.000 1.197 96 D HN 0.372 nan 8.370 nan 0.000 0.432 97 c N 1.052 119.640 118.600 -0.020 0.000 2.605 97 c HA 0.278 4.848 4.570 -0.000 0.000 0.404 97 c C 1.371 175.433 174.090 -0.047 0.000 1.284 97 c CA -0.474 55.833 56.329 -0.038 0.000 2.199 97 c CB 0.099 42.574 42.510 -0.058 0.000 2.647 97 c HN 0.632 nan 8.230 nan 0.000 0.604 98 T N 0.929 115.456 114.554 -0.045 0.000 2.788 98 T HA 0.226 4.576 4.350 -0.000 0.000 0.287 98 T C -1.686 172.973 174.700 -0.069 0.000 1.007 98 T CA -1.045 61.034 62.100 -0.036 0.000 1.005 98 T CB 0.553 69.409 68.868 -0.022 0.000 1.012 98 T HN 0.498 nan 8.240 nan 0.000 0.530 99 P HA 0.038 nan 4.420 nan 0.000 0.218 99 P C 1.769 179.042 177.300 -0.044 0.000 1.149 99 P CA 1.189 64.276 63.100 -0.021 0.000 0.817 99 P CB -0.536 31.231 31.700 0.111 0.000 0.785 100 G N 0.305 109.093 108.800 -0.019 0.000 2.408 100 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 100 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 100 G C 1.501 176.374 174.900 -0.044 0.000 1.150 100 G CA 0.473 45.565 45.100 -0.014 0.000 0.776 100 G HN 0.270 nan 8.290 nan 0.000 0.542 101 E N 0.411 120.573 120.200 -0.063 0.000 2.072 101 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 101 E C 2.524 179.055 176.600 -0.116 0.000 0.985 101 E CA 0.928 57.287 56.400 -0.067 0.000 0.801 101 E CB -0.050 29.616 29.700 -0.057 0.000 0.750 101 E HN 0.362 nan 8.360 nan 0.000 0.452 102 K N 0.613 120.871 120.400 -0.236 0.000 2.057 102 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 102 K C 2.225 178.629 176.600 -0.326 0.000 1.049 102 K CA 1.112 57.141 56.287 -0.430 0.000 0.931 102 K CB -0.165 31.729 32.500 -1.009 0.000 0.714 102 K HN 0.052 nan 8.250 nan 0.000 0.440 103 A N 2.135 124.843 122.820 -0.187 0.000 1.883 103 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 103 A C 1.664 179.247 177.584 -0.002 0.000 1.186 103 A CA 2.055 54.098 52.037 0.011 0.000 0.624 103 A CB -0.520 18.526 19.000 0.076 0.000 0.822 103 A HN 0.187 nan 8.150 nan 0.000 0.444 104 D N 0.062 120.455 120.400 -0.013 0.000 2.097 104 D HA -0.121 4.519 4.640 -0.000 0.000 0.195 104 D C 1.978 178.302 176.300 0.040 0.000 0.989 104 D CA 1.140 55.149 54.000 0.014 0.000 0.827 104 D CB -0.461 40.340 40.800 0.002 0.000 0.966 104 D HN 0.444 nan 8.370 nan 0.000 0.456 105 L N 0.243 121.479 121.223 0.022 0.000 2.012 105 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 105 L C 2.596 179.470 176.870 0.006 0.000 1.073 105 L CA 0.845 55.731 54.840 0.077 0.000 0.748 105 L CB -0.356 41.747 42.059 0.074 0.000 0.891 105 L HN 0.043 nan 8.230 nan 0.000 0.431 106 L N -0.827 120.330 121.223 -0.110 0.000 2.093 106 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 106 L C 2.839 179.595 176.870 -0.190 0.000 1.085 106 L CA 0.899 55.571 54.840 -0.280 0.000 0.755 106 L CB -0.691 41.219 42.059 -0.248 0.000 0.904 106 L HN 0.241 nan 8.230 nan 0.000 0.435 107 A N -0.503 122.287 122.820 -0.050 0.000 1.933 107 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 107 A C 1.994 179.593 177.584 0.025 0.000 1.175 107 A CA 1.591 53.624 52.037 -0.007 0.000 0.628 107 A CB -0.900 18.121 19.000 0.035 0.000 0.814 107 A HN 0.623 nan 8.150 nan 0.000 0.444 108 W N 0.469 121.704 121.300 -0.109 0.000 2.378 108 W HA -0.067 4.593 4.660 0.000 0.000 0.313 108 W C 1.772 178.207 176.519 -0.140 0.000 1.197 108 W CA 1.703 58.981 57.345 -0.111 0.000 1.304 108 W CB -0.450 28.943 29.460 -0.111 0.000 1.148 108 W HN 0.226 nan 8.180 nan 0.000 0.494 109 L N 0.659 121.693 121.223 -0.315 0.000 2.093 109 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 109 L C 2.648 179.362 176.870 -0.259 0.000 1.085 109 L CA 1.390 55.941 54.840 -0.481 0.000 0.755 109 L CB -1.287 40.579 42.059 -0.322 0.000 0.904 109 L HN 0.086 nan 8.230 nan 0.000 0.435 110 A N -0.185 122.514 122.820 -0.203 0.000 2.067 110 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 110 A C 2.238 179.785 177.584 -0.061 0.000 1.158 110 A CA 1.457 53.487 52.037 -0.012 0.000 0.661 110 A CB -0.465 18.515 19.000 -0.033 0.000 0.801 110 A HN 0.388 nan 8.150 nan 0.000 0.452 111 A N -1.266 121.455 122.820 -0.165 0.000 2.275 111 A HA 0.276 4.596 4.320 -0.000 0.000 0.212 111 A C 1.003 178.456 177.584 -0.219 0.000 1.201 111 A CA -0.083 51.861 52.037 -0.156 0.000 0.843 111 A CB -0.037 18.882 19.000 -0.134 0.000 0.873 111 A HN 0.456 nan 8.150 nan 0.000 0.492 112 Q N 0.000 119.614 119.800 -0.310 0.000 2.315 112 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 112 Q CA 0.000 55.608 55.803 -0.326 0.000 1.022 112 Q CB 0.000 28.424 28.738 -0.522 0.000 1.108 112 Q HN 0.000 nan 8.270 nan 0.000 0.481