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 2cbq_1_D DATA FIRST_RESID 2 DATA SEQUENCE APTATVTPSS GLSDGTVVKV AGAGLQAGTA YWVYQRAAVD TGVHASNPAD DATA SEQUENCE LSSVTADANG SASTSLTVRR SFEGFLFDGT RWGTVDcTTA AcQVGLSDAA DATA SEQUENCE GNGPEGVAIS FN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.011 0.000 1.274 2 A CA 0.000 52.037 52.037 0.000 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 P HA 0.321 nan 4.420 nan 0.000 0.261 3 P C -0.000 177.276 177.300 -0.040 0.000 1.183 3 P CA 0.777 63.854 63.100 -0.039 0.000 0.761 3 P CB 0.489 32.172 31.700 -0.028 0.000 0.785 4 T N 0.077 114.596 114.554 -0.059 0.000 2.906 4 T HA 0.861 5.211 4.350 0.000 0.000 0.295 4 T C -0.892 173.766 174.700 -0.069 0.000 1.061 4 T CA -0.907 61.162 62.100 -0.051 0.000 1.000 4 T CB 2.270 71.114 68.868 -0.040 0.000 1.103 4 T HN 0.380 nan 8.240 nan 0.000 0.486 5 A N 1.273 124.059 122.820 -0.058 0.000 2.566 5 A HA 0.994 5.314 4.320 0.000 0.000 0.292 5 A C -0.218 177.336 177.584 -0.051 0.000 1.112 5 A CA -0.766 51.232 52.037 -0.065 0.000 0.707 5 A CB 1.629 20.588 19.000 -0.069 0.000 1.302 5 A HN 1.694 nan 8.150 nan 0.000 0.409 6 T N -1.991 112.532 114.554 -0.052 0.000 2.956 6 T HA 0.648 4.998 4.350 0.000 0.000 0.312 6 T C -1.317 173.355 174.700 -0.047 0.000 1.151 6 T CA -0.597 61.476 62.100 -0.045 0.000 1.024 6 T CB 1.189 70.033 68.868 -0.040 0.000 1.140 6 T HN 1.058 nan 8.240 nan 0.000 0.473 7 V N 3.060 122.945 119.914 -0.048 0.000 2.407 7 V HA 0.742 4.862 4.120 0.000 0.000 0.291 7 V C 0.020 176.083 176.094 -0.052 0.000 1.018 7 V CA -0.641 61.628 62.300 -0.052 0.000 0.842 7 V CB 1.569 33.355 31.823 -0.062 0.000 0.996 7 V HN 1.249 nan 8.190 nan 0.000 0.426 8 T N 3.779 118.304 114.554 -0.047 0.000 2.890 8 T HA 0.629 4.979 4.350 0.000 0.000 0.295 8 T C -2.566 172.107 174.700 -0.045 0.000 0.993 8 T CA -1.720 60.353 62.100 -0.045 0.000 0.979 8 T CB 2.294 71.141 68.868 -0.035 0.000 0.967 8 T HN 0.468 nan 8.240 nan 0.000 0.441 9 P HA 0.375 nan 4.420 nan 0.000 0.279 9 P C 0.264 177.510 177.300 -0.091 0.000 1.276 9 P CA -0.692 62.369 63.100 -0.065 0.000 0.801 9 P CB 1.269 32.931 31.700 -0.063 0.000 1.127 10 S N -2.529 113.114 115.700 -0.096 0.000 2.733 10 S HA 0.266 4.736 4.470 0.000 0.000 0.247 10 S C 0.403 174.917 174.600 -0.143 0.000 1.043 10 S CA -0.238 57.890 58.200 -0.120 0.000 1.066 10 S CB -0.115 63.036 63.200 -0.082 0.000 1.045 10 S HN 0.340 nan 8.310 nan 0.000 0.586 11 S N 0.584 116.211 115.700 -0.122 0.000 2.566 11 S HA 0.709 5.179 4.470 0.000 0.000 0.298 11 S C 0.646 175.181 174.600 -0.109 0.000 1.083 11 S CA -0.114 58.023 58.200 -0.106 0.000 0.978 11 S CB 1.325 64.490 63.200 -0.058 0.000 1.073 11 S HN 1.111 nan 8.310 nan 0.000 0.491 12 G N 1.380 110.131 108.800 -0.083 0.000 2.341 12 G HA2 -0.226 3.734 3.960 0.000 0.000 0.292 12 G HA3 -0.226 3.734 3.960 0.000 0.000 0.292 12 G C -0.127 174.728 174.900 -0.076 0.000 1.021 12 G CA 0.281 45.352 45.100 -0.047 0.000 0.905 12 G HN 0.514 nan 8.290 nan 0.000 0.508 13 L N -0.223 120.876 121.223 -0.206 0.000 2.453 13 L HA 0.578 4.918 4.340 0.000 0.000 0.261 13 L C 0.935 177.829 176.870 0.040 0.000 1.179 13 L CA -0.411 54.276 54.840 -0.256 0.000 0.813 13 L CB 1.278 42.900 42.059 -0.730 0.000 1.110 13 L HN 0.203 nan 8.230 nan 0.000 0.466 14 S N -0.700 115.094 115.700 0.155 0.000 2.759 14 S HA 0.219 4.689 4.470 0.000 0.000 0.310 14 S C -1.037 173.780 174.600 0.361 0.000 1.123 14 S CA -0.668 57.696 58.200 0.273 0.000 0.959 14 S CB 1.703 64.985 63.200 0.137 0.000 1.172 14 S HN 0.642 nan 8.310 nan 0.000 0.539 15 D N -0.419 120.121 120.400 0.234 0.000 2.317 15 D HA 0.485 5.125 4.640 0.000 0.000 0.252 15 D C 0.955 177.340 176.300 0.141 0.000 1.174 15 D CA 1.218 55.325 54.000 0.178 0.000 0.866 15 D CB 0.147 40.996 40.800 0.083 0.000 1.127 15 D HN 0.709 nan 8.370 nan 0.000 0.467 16 G N 2.528 111.416 108.800 0.147 0.000 2.213 16 G HA2 -0.254 3.706 3.960 0.000 0.000 0.226 16 G HA3 -0.254 3.706 3.960 0.000 0.000 0.226 16 G C 0.614 175.567 174.900 0.088 0.000 0.992 16 G CA 0.068 45.228 45.100 0.101 0.000 0.632 16 G HN 0.623 nan 8.290 nan 0.000 0.511 17 T N 1.733 116.349 114.554 0.104 0.000 2.871 17 T HA 0.389 4.739 4.350 0.000 0.000 0.296 17 T C 0.698 175.424 174.700 0.043 0.000 0.998 17 T CA 0.383 62.519 62.100 0.060 0.000 1.162 17 T CB 1.550 70.440 68.868 0.037 0.000 0.947 17 T HN 0.498 nan 8.240 nan 0.000 0.536 18 V N 6.011 125.940 119.914 0.025 0.000 2.406 18 V HA 0.398 4.518 4.120 0.000 0.000 0.272 18 V C 0.503 176.595 176.094 -0.002 0.000 1.043 18 V CA -0.561 61.748 62.300 0.017 0.000 0.915 18 V CB 0.842 32.674 31.823 0.016 0.000 0.988 18 V HN 0.761 nan 8.190 nan 0.000 0.466 19 V N 2.282 122.191 119.914 -0.009 0.000 2.919 19 V HA 0.659 4.779 4.120 0.000 0.000 0.316 19 V C -0.297 175.784 176.094 -0.020 0.000 1.077 19 V CA -1.222 61.062 62.300 -0.026 0.000 0.977 19 V CB 1.781 33.575 31.823 -0.048 0.000 1.039 19 V HN 0.823 nan 8.190 nan 0.000 0.441 20 K N 2.208 122.593 120.400 -0.025 0.000 2.248 20 K HA 0.650 4.970 4.320 0.000 0.000 0.281 20 K C -1.313 175.270 176.600 -0.028 0.000 1.054 20 K CA -0.487 55.787 56.287 -0.022 0.000 0.903 20 K CB 1.496 33.983 32.500 -0.021 0.000 1.077 20 K HN 0.705 nan 8.250 nan 0.000 0.474 21 V N 3.318 123.217 119.914 -0.024 0.000 2.417 21 V HA 0.651 4.771 4.120 0.000 0.000 0.291 21 V C -0.351 175.723 176.094 -0.034 0.000 1.024 21 V CA -0.802 61.479 62.300 -0.031 0.000 0.861 21 V CB 1.071 32.878 31.823 -0.026 0.000 0.985 21 V HN 0.938 nan 8.190 nan 0.000 0.436 22 A N 3.437 126.230 122.820 -0.044 0.000 2.435 22 A HA 0.990 5.310 4.320 0.000 0.000 0.304 22 A C -0.039 177.502 177.584 -0.072 0.000 1.064 22 A CA -0.184 51.822 52.037 -0.051 0.000 0.727 22 A CB 2.013 20.987 19.000 -0.044 0.000 1.284 22 A HN 1.101 nan 8.150 nan 0.000 0.415 23 G N -0.714 108.030 108.800 -0.093 0.000 2.533 23 G HA2 0.863 4.823 3.960 0.000 0.000 0.304 23 G HA3 0.863 4.823 3.960 0.000 0.000 0.304 23 G C -0.750 174.078 174.900 -0.121 0.000 1.263 23 G CA -0.091 44.929 45.100 -0.133 0.000 0.964 23 G HN 1.885 nan 8.290 nan 0.000 0.479 24 A N -1.122 121.624 122.820 -0.123 0.000 2.574 24 A HA 0.803 5.123 4.320 0.000 0.000 0.297 24 A C 0.520 178.049 177.584 -0.091 0.000 1.062 24 A CA 0.306 52.287 52.037 -0.093 0.000 0.686 24 A CB 1.183 20.145 19.000 -0.062 0.000 1.285 24 A HN 2.618 nan 8.150 nan 0.000 0.403 25 G N 0.104 108.862 108.800 -0.070 0.000 2.147 25 G HA2 -0.139 3.821 3.960 0.000 0.000 0.244 25 G HA3 -0.139 3.821 3.960 0.000 0.000 0.244 25 G C 0.093 174.958 174.900 -0.057 0.000 1.005 25 G CA 0.625 45.696 45.100 -0.049 0.000 0.713 25 G HN 0.951 nan 8.290 nan 0.000 0.515 26 L N -1.202 119.961 121.223 -0.099 0.000 2.567 26 L HA 0.646 4.986 4.340 0.000 0.000 0.238 26 L C 0.936 177.837 176.870 0.051 0.000 1.168 26 L CA -1.013 53.763 54.840 -0.106 0.000 0.817 26 L CB 0.420 42.242 42.059 -0.395 0.000 1.409 26 L HN 0.155 nan 8.230 nan 0.000 0.502 27 Q N 1.039 120.963 119.800 0.207 0.000 2.322 27 Q HA 0.411 4.751 4.340 0.000 0.000 0.256 27 Q C -0.543 175.533 176.000 0.126 0.000 0.960 27 Q CA -0.318 55.575 55.803 0.151 0.000 0.934 27 Q CB 1.362 30.189 28.738 0.147 0.000 1.200 27 Q HN 0.555 nan 8.270 nan 0.000 0.435 28 A N 3.461 126.318 122.820 0.062 0.000 2.567 28 A HA 0.415 4.735 4.320 0.000 0.000 0.240 28 A C 1.277 178.879 177.584 0.031 0.000 1.053 28 A CA 0.725 52.786 52.037 0.040 0.000 0.755 28 A CB -0.683 18.328 19.000 0.018 0.000 0.978 28 A HN 1.520 nan 8.150 nan 0.000 0.507 29 G N 2.167 110.983 108.800 0.026 0.000 2.205 29 G HA2 -0.214 3.746 3.960 0.000 0.000 0.261 29 G HA3 -0.214 3.746 3.960 0.000 0.000 0.261 29 G C 0.468 175.359 174.900 -0.015 0.000 0.980 29 G CA 0.619 45.720 45.100 0.001 0.000 0.632 29 G HN 1.190 nan 8.290 nan 0.000 0.533 30 T N 1.244 115.806 114.554 0.012 0.000 2.882 30 T HA 0.672 5.022 4.350 0.000 0.000 0.287 30 T C 0.519 175.162 174.700 -0.095 0.000 0.992 30 T CA 0.488 62.541 62.100 -0.079 0.000 1.076 30 T CB 1.687 70.486 68.868 -0.116 0.000 0.961 30 T HN 1.264 nan 8.240 nan 0.000 0.490 31 A N 2.818 125.479 122.820 -0.265 0.000 2.309 31 A HA 0.666 4.986 4.320 0.000 0.000 0.298 31 A C -1.293 176.011 177.584 -0.466 0.000 1.165 31 A CA -0.443 51.431 52.037 -0.271 0.000 0.821 31 A CB 0.132 18.921 19.000 -0.351 0.000 1.102 31 A HN 0.816 nan 8.150 nan 0.000 0.500 32 Y N 0.188 120.363 120.300 -0.209 0.000 2.361 32 Y HA 0.386 4.936 4.550 -0.000 0.000 0.337 32 Y C -0.453 175.396 175.900 -0.085 0.000 0.965 32 Y CA -0.413 57.609 58.100 -0.130 0.000 1.091 32 Y CB 1.201 39.647 38.460 -0.023 0.000 1.182 32 Y HN 0.793 nan 8.280 nan 0.000 0.450 33 W N 2.829 124.207 121.300 0.131 0.000 2.181 33 W HA 0.458 5.119 4.660 0.000 0.000 0.335 33 W C -0.609 176.078 176.519 0.279 0.000 1.310 33 W CA -0.378 57.042 57.345 0.125 0.000 1.226 33 W CB 0.511 29.959 29.460 -0.020 0.000 1.155 33 W HN 0.121 nan 8.180 nan 0.000 0.565 34 V N 5.072 125.289 119.914 0.505 0.000 2.350 34 V HA 0.398 4.518 4.120 0.000 0.000 0.285 34 V C -0.704 175.595 176.094 0.341 0.000 1.014 34 V CA -0.954 61.536 62.300 0.316 0.000 0.831 34 V CB -0.201 31.719 31.823 0.162 0.000 1.000 34 V HN 0.438 nan 8.190 nan 0.000 0.433 35 Y N 1.606 121.948 120.300 0.069 0.000 2.597 35 Y HA 0.716 5.266 4.550 -0.000 0.000 0.340 35 Y C -0.553 175.331 175.900 -0.026 0.000 1.097 35 Y CA -1.279 56.821 58.100 0.001 0.000 1.037 35 Y CB 1.669 40.115 38.460 -0.024 0.000 1.305 35 Y HN 0.480 nan 8.280 nan 0.000 0.463 36 Q N 2.994 122.732 119.800 -0.103 0.000 2.235 36 Q HA 0.610 4.950 4.340 0.000 0.000 0.250 36 Q C -0.821 175.102 176.000 -0.128 0.000 0.909 36 Q CA -0.784 54.903 55.803 -0.193 0.000 0.910 36 Q CB 1.244 29.815 28.738 -0.279 0.000 1.223 36 Q HN 0.937 nan 8.270 nan 0.000 0.432 37 R N 0.844 121.345 120.500 0.002 0.000 2.781 37 R HA 0.908 5.248 4.340 0.000 0.000 0.268 37 R C -2.038 174.439 176.300 0.296 0.000 1.047 37 R CA -0.945 55.295 56.100 0.234 0.000 0.925 37 R CB 1.108 31.587 30.300 0.297 0.000 1.246 37 R HN 0.508 nan 8.270 nan 0.000 0.456 38 A N 0.399 123.396 122.820 0.296 0.000 2.532 38 A HA 0.685 5.005 4.320 0.000 0.000 0.296 38 A C -1.223 176.313 177.584 -0.079 0.000 1.058 38 A CA -0.369 51.748 52.037 0.133 0.000 0.729 38 A CB 1.754 20.815 19.000 0.101 0.000 1.285 38 A HN 1.004 nan 8.150 nan 0.000 0.396 39 A N 1.628 124.329 122.820 -0.198 0.000 2.444 39 A HA 0.473 4.793 4.320 0.000 0.000 0.273 39 A C 1.081 178.423 177.584 -0.404 0.000 1.136 39 A CA 0.350 52.103 52.037 -0.473 0.000 0.799 39 A CB -0.437 18.308 19.000 -0.424 0.000 1.081 39 A HN 1.969 nan 8.150 nan 0.000 0.509 40 V N -0.612 118.985 119.914 -0.528 0.000 3.650 40 V HA 0.298 4.418 4.120 0.000 0.000 0.271 40 V C 0.246 176.139 176.094 -0.336 0.000 1.281 40 V CA 0.849 62.788 62.300 -0.601 0.000 1.120 40 V CB -0.694 30.376 31.823 -1.254 0.000 0.856 40 V HN 0.746 nan 8.190 nan 0.000 0.443 41 D N -1.339 118.882 120.400 -0.297 0.000 2.694 41 D HA 0.258 4.898 4.640 0.000 0.000 0.260 41 D C -0.735 175.448 176.300 -0.194 0.000 1.250 41 D CA -0.237 53.654 54.000 -0.181 0.000 0.763 41 D CB 1.798 42.522 40.800 -0.127 0.000 1.311 41 D HN 0.019 nan 8.370 nan 0.000 0.420 42 T N 1.033 115.512 114.554 -0.124 0.000 2.831 42 T HA 0.461 4.811 4.350 0.000 0.000 0.291 42 T C 1.134 175.765 174.700 -0.115 0.000 0.981 42 T CA 1.213 63.249 62.100 -0.107 0.000 1.174 42 T CB 0.120 68.953 68.868 -0.058 0.000 0.929 42 T HN 0.763 nan 8.240 nan 0.000 0.532 43 G N 2.527 111.247 108.800 -0.134 0.000 2.221 43 G HA2 -0.170 3.790 3.960 0.000 0.000 0.265 43 G HA3 -0.170 3.790 3.960 0.000 0.000 0.265 43 G C -0.015 174.792 174.900 -0.155 0.000 1.041 43 G CA 0.007 45.053 45.100 -0.090 0.000 0.807 43 G HN 0.843 nan 8.290 nan 0.000 0.502 44 V N 0.259 119.973 119.914 -0.333 0.000 2.567 44 V HA 0.522 4.642 4.120 0.000 0.000 0.298 44 V C -0.384 175.366 176.094 -0.572 0.000 1.047 44 V CA -1.132 60.955 62.300 -0.356 0.000 0.880 44 V CB 1.660 33.328 31.823 -0.258 0.000 1.009 44 V HN 0.426 nan 8.190 nan 0.000 0.429 45 H N 2.194 120.982 119.070 -0.470 0.000 2.492 45 H HA 0.841 5.397 4.556 0.001 0.000 0.345 45 H C 0.165 175.320 175.328 -0.288 0.000 1.136 45 H CA -0.007 55.810 56.048 -0.384 0.000 1.202 45 H CB 1.921 31.459 29.762 -0.374 0.000 1.524 45 H HN 0.895 nan 8.280 nan 0.000 0.506 46 A N 2.153 124.955 122.820 -0.031 0.000 2.317 46 A HA 0.697 5.017 4.320 0.000 0.000 0.327 46 A C -0.548 177.272 177.584 0.393 0.000 1.178 46 A CA -0.542 51.559 52.037 0.108 0.000 0.817 46 A CB 0.789 19.743 19.000 -0.076 0.000 1.189 46 A HN 0.635 nan 8.150 nan 0.000 0.489 47 S N 0.434 116.420 115.700 0.476 0.000 2.634 47 S HA 0.487 4.957 4.470 0.000 0.000 0.296 47 S C -0.398 174.390 174.600 0.313 0.000 1.104 47 S CA -0.718 57.721 58.200 0.397 0.000 0.920 47 S CB 1.465 64.876 63.200 0.352 0.000 1.111 47 S HN 0.760 nan 8.310 nan 0.000 0.493 48 N N 2.301 120.932 118.700 -0.115 0.000 2.955 48 N HA 0.336 5.076 4.740 0.000 0.000 0.242 48 N C -1.571 173.900 175.510 -0.064 0.000 1.123 48 N CA -2.262 50.696 53.050 -0.153 0.000 0.949 48 N CB 0.784 38.867 38.487 -0.674 0.000 1.214 48 N HN 0.200 nan 8.380 nan 0.000 0.504 49 P HA -0.143 nan 4.420 nan 0.000 0.218 49 P C 1.040 178.275 177.300 -0.109 0.000 1.149 49 P CA 0.751 63.747 63.100 -0.174 0.000 0.817 49 P CB 0.237 31.725 31.700 -0.353 0.000 0.785 50 A N 0.952 123.737 122.820 -0.058 0.000 1.927 50 A HA -0.192 4.128 4.320 0.000 0.000 0.220 50 A C 1.767 179.351 177.584 -0.001 0.000 1.185 50 A CA 2.117 54.145 52.037 -0.014 0.000 0.639 50 A CB -1.048 17.979 19.000 0.046 0.000 0.820 50 A HN 0.169 nan 8.150 nan 0.000 0.451 51 D N -0.717 119.682 120.400 -0.002 0.000 2.462 51 D HA 0.145 4.785 4.640 0.000 0.000 0.221 51 D C 0.150 176.464 176.300 0.023 0.000 1.173 51 D CA -0.375 53.633 54.000 0.013 0.000 0.831 51 D CB 0.206 41.016 40.800 0.017 0.000 1.001 51 D HN 0.346 nan 8.370 nan 0.000 0.499 52 L N 1.439 122.672 121.223 0.017 0.000 2.453 52 L HA 0.255 4.595 4.340 0.000 0.000 0.272 52 L C -0.010 176.934 176.870 0.123 0.000 1.182 52 L CA 0.913 55.793 54.840 0.066 0.000 0.858 52 L CB 1.236 43.287 42.059 -0.014 0.000 1.120 52 L HN -0.125 nan 8.230 nan 0.000 0.474 53 S N 3.364 119.176 115.700 0.186 0.000 2.851 53 S HA 0.861 5.331 4.470 0.000 0.000 0.317 53 S C -0.481 174.276 174.600 0.263 0.000 1.144 53 S CA 0.140 58.451 58.200 0.185 0.000 0.862 53 S CB 1.631 64.897 63.200 0.110 0.000 1.259 53 S HN 1.089 nan 8.310 nan 0.000 0.564 54 S N -0.253 115.535 115.700 0.147 0.000 2.720 54 S HA 0.887 5.357 4.470 0.000 0.000 0.287 54 S C -1.456 173.159 174.600 0.026 0.000 1.168 54 S CA -0.546 57.694 58.200 0.067 0.000 0.832 54 S CB 1.213 64.325 63.200 -0.147 0.000 1.166 54 S HN 1.185 nan 8.310 nan 0.000 0.493 55 V N 0.379 120.295 119.914 0.004 0.000 3.077 55 V HA 0.654 4.774 4.120 0.000 0.000 0.299 55 V C -1.448 174.667 176.094 0.035 0.000 1.276 55 V CA -0.262 62.050 62.300 0.020 0.000 0.993 55 V CB 2.439 34.286 31.823 0.039 0.000 1.076 55 V HN 1.154 nan 8.190 nan 0.000 0.434 56 T N 4.564 119.131 114.554 0.022 0.000 2.815 56 T HA 0.673 5.024 4.350 0.000 0.000 0.289 56 T C 0.035 174.765 174.700 0.049 0.000 1.000 56 T CA 0.275 62.398 62.100 0.038 0.000 0.958 56 T CB 1.372 70.232 68.868 -0.014 0.000 0.944 56 T HN 1.175 nan 8.240 nan 0.000 0.442 57 A N 3.726 126.606 122.820 0.100 0.000 2.540 57 A HA 0.375 4.695 4.320 0.000 0.000 0.239 57 A C 0.696 178.294 177.584 0.023 0.000 1.061 57 A CA -0.368 51.694 52.037 0.042 0.000 0.758 57 A CB -0.109 18.930 19.000 0.065 0.000 0.991 57 A HN 0.891 nan 8.150 nan 0.000 0.502 58 D N 1.682 122.082 120.400 0.001 0.000 2.425 58 D HA 0.430 5.071 4.640 0.000 0.000 0.274 58 D C 1.274 177.574 176.300 -0.000 0.000 1.242 58 D CA 0.177 54.175 54.000 -0.002 0.000 1.060 58 D CB -0.049 40.746 40.800 -0.009 0.000 1.112 58 D HN 0.441 nan 8.370 nan 0.000 0.561 59 A N -0.608 122.210 122.820 -0.003 0.000 1.933 59 A HA -0.198 4.122 4.320 0.000 0.000 0.218 59 A C 1.700 179.282 177.584 -0.004 0.000 1.175 59 A CA 1.270 53.305 52.037 -0.003 0.000 0.628 59 A CB -0.797 18.200 19.000 -0.005 0.000 0.814 59 A HN 0.565 nan 8.150 nan 0.000 0.444 60 N N -0.735 117.960 118.700 -0.008 0.000 2.398 60 N HA 0.119 4.859 4.740 0.000 0.000 0.188 60 N C 1.010 176.512 175.510 -0.015 0.000 1.122 60 N CA 0.933 53.976 53.050 -0.011 0.000 0.866 60 N CB 0.328 38.807 38.487 -0.014 0.000 0.970 60 N HN 0.655 nan 8.380 nan 0.000 0.462 61 G N 0.472 109.264 108.800 -0.013 0.000 2.137 61 G HA2 -0.237 3.723 3.960 0.000 0.000 0.237 61 G HA3 -0.237 3.723 3.960 0.000 0.000 0.237 61 G C -0.184 174.685 174.900 -0.052 0.000 1.002 61 G CA 0.138 45.225 45.100 -0.020 0.000 0.702 61 G HN 0.313 nan 8.290 nan 0.000 0.515 62 S N -0.568 115.105 115.700 -0.045 0.000 2.578 62 S HA 0.965 5.435 4.470 0.000 0.000 0.301 62 S C 0.232 174.799 174.600 -0.055 0.000 1.091 62 S CA 0.190 58.355 58.200 -0.059 0.000 1.032 62 S CB 2.120 65.294 63.200 -0.043 0.000 1.064 62 S HN 1.806 nan 8.310 nan 0.000 0.508 63 A N 1.169 123.948 122.820 -0.067 0.000 2.604 63 A HA 0.854 5.174 4.320 0.000 0.000 0.295 63 A C -0.901 176.655 177.584 -0.046 0.000 1.067 63 A CA -0.688 51.319 52.037 -0.050 0.000 0.683 63 A CB 1.682 20.651 19.000 -0.052 0.000 1.281 63 A HN 0.824 nan 8.150 nan 0.000 0.407 64 S N -0.026 115.656 115.700 -0.029 0.000 2.533 64 S HA 0.847 5.317 4.470 0.000 0.000 0.271 64 S C -0.789 173.804 174.600 -0.012 0.000 1.143 64 S CA 0.408 58.594 58.200 -0.024 0.000 0.891 64 S CB 1.882 65.067 63.200 -0.024 0.000 1.105 64 S HN 2.065 nan 8.310 nan 0.000 0.468 65 T N 1.194 115.744 114.554 -0.008 0.000 2.739 65 T HA 0.663 5.013 4.350 0.000 0.000 0.303 65 T C -1.204 173.497 174.700 0.002 0.000 1.389 65 T CA -0.039 62.062 62.100 0.002 0.000 1.001 65 T CB 1.234 70.110 68.868 0.013 0.000 1.436 65 T HN 1.318 nan 8.240 nan 0.000 0.500 66 S N 1.510 117.215 115.700 0.008 0.000 2.578 66 S HA 0.830 5.301 4.470 0.000 0.000 0.283 66 S C -0.951 173.659 174.600 0.016 0.000 1.195 66 S CA -0.752 57.453 58.200 0.008 0.000 1.050 66 S CB 1.398 64.603 63.200 0.009 0.000 1.012 66 S HN 0.749 nan 8.310 nan 0.000 0.511 67 L N 1.640 122.871 121.223 0.013 0.000 2.436 67 L HA 0.590 4.930 4.340 0.000 0.000 0.268 67 L C -0.708 176.176 176.870 0.023 0.000 0.974 67 L CA -0.079 54.773 54.840 0.020 0.000 0.826 67 L CB 2.243 44.309 42.059 0.012 0.000 1.291 67 L HN 0.866 nan 8.230 nan 0.000 0.406 68 T N 4.606 119.180 114.554 0.033 0.000 2.733 68 T HA 0.526 4.876 4.350 0.000 0.000 0.294 68 T C 0.062 174.800 174.700 0.064 0.000 0.956 68 T CA -0.291 61.837 62.100 0.047 0.000 0.987 68 T CB 0.692 69.589 68.868 0.048 0.000 0.920 68 T HN 0.574 nan 8.240 nan 0.000 0.470 69 V N 2.285 122.258 119.914 0.099 0.000 3.036 69 V HA 0.769 4.889 4.120 0.000 0.000 0.308 69 V C -0.205 176.045 176.094 0.260 0.000 1.070 69 V CA -0.997 61.412 62.300 0.181 0.000 1.056 69 V CB 1.097 33.058 31.823 0.231 0.000 1.084 69 V HN 0.618 nan 8.190 nan 0.000 0.471 70 R N 1.219 121.897 120.500 0.297 0.000 2.621 70 R HA 0.447 4.788 4.340 0.000 0.000 0.284 70 R C 0.708 176.925 176.300 -0.139 0.000 0.998 70 R CA -0.639 55.567 56.100 0.176 0.000 0.895 70 R CB 1.813 32.230 30.300 0.195 0.000 1.195 70 R HN 0.950 nan 8.270 nan 0.000 0.450 71 R N 0.546 120.805 120.500 -0.402 0.000 2.092 71 R HA 0.053 4.394 4.340 0.000 0.000 0.231 71 R C -0.228 175.839 176.300 -0.389 0.000 1.119 71 R CA 1.293 56.891 56.100 -0.837 0.000 0.970 71 R CB 0.330 30.372 30.300 -0.430 0.000 0.864 71 R HN 0.416 nan 8.270 nan 0.000 0.440 72 S N -0.900 114.722 115.700 -0.129 0.000 2.549 72 S HA 0.560 5.030 4.470 0.000 0.000 0.280 72 S C -1.449 173.218 174.600 0.112 0.000 1.109 72 S CA -0.728 57.423 58.200 -0.082 0.000 0.905 72 S CB 1.707 64.853 63.200 -0.090 0.000 1.081 72 S HN 0.306 nan 8.310 nan 0.000 0.477 73 F N -0.440 119.524 119.950 0.023 0.000 2.693 73 F HA 0.572 5.100 4.527 0.000 0.000 0.309 73 F C -0.802 175.067 175.800 0.114 0.000 1.129 73 F CA -1.054 56.991 58.000 0.074 0.000 0.948 73 F CB 0.989 40.045 39.000 0.094 0.000 1.315 73 F HN 0.493 nan 8.300 nan 0.000 0.447 74 E N 1.476 121.894 120.200 0.364 0.000 2.166 74 E HA 0.422 4.772 4.350 0.000 0.000 0.279 74 E C 0.068 176.957 176.600 0.481 0.000 1.095 74 E CA -0.238 56.329 56.400 0.277 0.000 0.888 74 E CB 0.643 30.535 29.700 0.321 0.000 1.041 74 E HN 0.984 nan 8.360 nan 0.000 0.414 75 G N 4.181 113.138 108.800 0.262 0.000 2.370 75 G HA2 0.346 4.307 3.960 0.000 0.000 0.272 75 G HA3 0.346 4.307 3.960 0.000 0.000 0.272 75 G C -0.958 174.048 174.900 0.178 0.000 1.208 75 G CA -0.393 44.957 45.100 0.416 0.000 0.856 75 G HN 0.442 nan 8.290 nan 0.000 0.500 76 F N 0.997 121.125 119.950 0.297 0.000 2.520 76 F HA 0.437 4.964 4.527 0.001 0.000 0.322 76 F C 0.522 176.444 175.800 0.204 0.000 1.103 76 F CA -0.819 57.309 58.000 0.213 0.000 0.926 76 F CB 2.022 41.104 39.000 0.138 0.000 1.154 76 F HN 0.151 nan 8.300 nan 0.000 0.453 77 L N 3.098 124.505 121.223 0.306 0.000 2.456 77 L HA 0.268 4.608 4.340 0.000 0.000 0.257 77 L C 1.145 178.228 176.870 0.356 0.000 1.162 77 L CA -0.358 54.616 54.840 0.223 0.000 0.808 77 L CB 0.667 42.809 42.059 0.137 0.000 1.136 77 L HN 0.754 nan 8.230 nan 0.000 0.466 78 F N 0.379 120.363 119.950 0.057 0.000 2.408 78 F HA -0.194 4.334 4.527 0.001 0.000 0.300 78 F C 2.009 177.815 175.800 0.011 0.000 1.090 78 F CA 0.307 58.307 58.000 0.000 0.000 1.427 78 F CB -0.001 38.999 39.000 -0.000 0.000 1.070 78 F HN 0.724 nan 8.300 nan 0.000 0.549 79 D N -0.425 120.113 120.400 0.230 0.000 2.340 79 D HA 0.077 4.717 4.640 0.000 0.000 0.220 79 D C 1.672 178.048 176.300 0.126 0.000 1.039 79 D CA 1.071 55.157 54.000 0.143 0.000 0.866 79 D CB 0.319 41.188 40.800 0.115 0.000 0.913 79 D HN 0.350 nan 8.370 nan 0.000 0.523 80 G N 0.011 108.910 108.800 0.165 0.000 2.234 80 G HA2 -0.259 3.701 3.960 0.000 0.000 0.235 80 G HA3 -0.259 3.701 3.960 0.000 0.000 0.235 80 G C 0.496 175.539 174.900 0.240 0.000 0.997 80 G CA 0.234 45.444 45.100 0.184 0.000 0.623 80 G HN 0.438 nan 8.290 nan 0.000 0.514 81 T N 1.854 116.512 114.554 0.174 0.000 2.902 81 T HA 0.323 4.673 4.350 0.000 0.000 0.301 81 T C 0.720 175.448 174.700 0.047 0.000 1.012 81 T CA 0.314 62.482 62.100 0.113 0.000 1.151 81 T CB 1.003 69.929 68.868 0.096 0.000 0.946 81 T HN 0.526 nan 8.240 nan 0.000 0.542 82 R N 2.613 123.040 120.500 -0.122 0.000 2.242 82 R HA 0.069 4.410 4.340 0.000 0.000 0.334 82 R C 0.525 176.676 176.300 -0.247 0.000 1.071 82 R CA -0.454 55.325 56.100 -0.535 0.000 0.922 82 R CB 0.106 30.090 30.300 -0.527 0.000 1.023 82 R HN 0.834 nan 8.270 nan 0.000 0.458 83 W N 5.312 126.415 121.300 -0.328 0.000 2.418 83 W HA 0.138 4.797 4.660 -0.001 0.000 0.319 83 W C 0.569 176.977 176.519 -0.186 0.000 1.183 83 W CA 2.199 59.433 57.345 -0.186 0.000 1.327 83 W CB 0.129 29.517 29.460 -0.119 0.000 1.163 83 W HN 0.761 nan 8.180 nan 0.000 0.479 84 G N -2.048 106.669 108.800 -0.138 0.000 2.341 84 G HA2 0.157 4.117 3.960 0.000 0.000 0.293 84 G HA3 0.157 4.117 3.960 0.000 0.000 0.293 84 G C -1.210 173.654 174.900 -0.060 0.000 1.298 84 G CA -0.527 44.378 45.100 -0.324 0.000 0.868 84 G HN -0.105 nan 8.290 nan 0.000 0.540 85 T N 0.602 115.081 114.554 -0.125 0.000 2.834 85 T HA 0.449 4.799 4.350 0.000 0.000 0.298 85 T C 0.325 174.996 174.700 -0.048 0.000 0.966 85 T CA -0.024 62.021 62.100 -0.093 0.000 1.141 85 T CB 1.192 69.999 68.868 -0.102 0.000 0.905 85 T HN 0.709 nan 8.240 nan 0.000 0.535 86 V N 3.809 123.553 119.914 -0.283 0.000 2.370 86 V HA 0.278 4.398 4.120 0.000 0.000 0.279 86 V C 0.102 175.961 176.094 -0.392 0.000 1.029 86 V CA -0.799 61.277 62.300 -0.373 0.000 0.870 86 V CB 1.493 32.800 31.823 -0.862 0.000 0.984 86 V HN 0.850 nan 8.190 nan 0.000 0.451 87 D N 3.309 123.598 120.400 -0.185 0.000 2.443 87 D HA 0.247 4.887 4.640 0.000 0.000 0.221 87 D C 0.809 177.041 176.300 -0.113 0.000 1.097 87 D CA -0.304 53.606 54.000 -0.149 0.000 0.865 87 D CB 1.051 41.799 40.800 -0.087 0.000 1.034 87 D HN 0.543 nan 8.370 nan 0.000 0.511 88 c N 2.615 121.130 118.600 -0.141 0.000 2.460 88 c HA -0.053 4.517 4.570 0.000 0.000 0.291 88 c C 2.254 176.353 174.090 0.015 0.000 1.493 88 c CA 0.447 56.752 56.329 -0.040 0.000 1.748 88 c CB -1.388 41.068 42.510 -0.089 0.000 1.656 88 c HN 0.700 nan 8.230 nan 0.000 0.576 89 T N 0.733 115.266 114.554 -0.034 0.000 2.770 89 T HA -0.124 4.226 4.350 0.000 0.000 0.263 89 T C 2.011 176.731 174.700 0.033 0.000 1.039 89 T CA 2.230 64.340 62.100 0.018 0.000 1.142 89 T CB -0.202 68.660 68.868 -0.009 0.000 0.868 89 T HN 0.789 nan 8.240 nan 0.000 0.435 90 T N -1.062 113.500 114.554 0.013 0.000 3.001 90 T HA 0.601 4.951 4.350 0.000 0.000 0.251 90 T C 0.650 175.359 174.700 0.014 0.000 1.040 90 T CA 0.012 62.122 62.100 0.015 0.000 0.985 90 T CB 0.105 68.977 68.868 0.007 0.000 1.011 90 T HN 0.275 nan 8.240 nan 0.000 0.509 91 A N 1.124 123.950 122.820 0.010 0.000 2.316 91 A HA 0.813 5.133 4.320 0.000 0.000 0.284 91 A C 0.657 178.263 177.584 0.038 0.000 1.115 91 A CA -0.387 51.651 52.037 0.002 0.000 0.812 91 A CB 0.305 19.288 19.000 -0.029 0.000 1.064 91 A HN 0.691 nan 8.150 nan 0.000 0.489 92 A N 1.750 124.585 122.820 0.024 0.000 2.990 92 A HA 0.442 4.762 4.320 0.000 0.000 0.282 92 A C 0.207 177.839 177.584 0.081 0.000 1.688 92 A CA -0.264 51.802 52.037 0.047 0.000 1.391 92 A CB -1.385 17.627 19.000 0.020 0.000 1.112 92 A HN 0.772 nan 8.150 nan 0.000 0.588 93 c N 1.908 120.590 118.600 0.138 0.000 2.601 93 c HA 0.563 5.133 4.570 0.000 0.000 0.409 93 c C 0.620 174.796 174.090 0.144 0.000 1.293 93 c CA -0.316 56.129 56.329 0.194 0.000 2.101 93 c CB -0.065 42.637 42.510 0.320 0.000 2.639 93 c HN 0.880 nan 8.230 nan 0.000 0.592 94 Q N 1.070 120.934 119.800 0.107 0.000 2.565 94 Q HA 0.765 5.105 4.340 0.000 0.000 0.294 94 Q C -2.005 173.970 176.000 -0.042 0.000 1.005 94 Q CA -0.756 55.066 55.803 0.032 0.000 0.771 94 Q CB 1.484 30.237 28.738 0.025 0.000 1.486 94 Q HN 0.400 nan 8.270 nan 0.000 0.422 95 V N 0.649 120.508 119.914 -0.091 0.000 2.435 95 V HA 0.789 4.909 4.120 0.000 0.000 0.290 95 V C 0.146 176.097 176.094 -0.238 0.000 1.030 95 V CA 0.072 62.265 62.300 -0.178 0.000 0.881 95 V CB 1.218 32.971 31.823 -0.117 0.000 0.983 95 V HN 0.860 nan 8.190 nan 0.000 0.445 96 G N 3.571 112.093 108.800 -0.464 0.000 2.569 96 G HA2 0.746 4.706 3.960 0.000 0.000 0.300 96 G HA3 0.746 4.706 3.960 0.000 0.000 0.300 96 G C -1.882 172.876 174.900 -0.236 0.000 1.269 96 G CA -0.682 44.194 45.100 -0.373 0.000 0.959 96 G HN 0.453 nan 8.290 nan 0.000 0.478 97 L N 0.901 122.139 121.223 0.025 0.000 2.372 97 L HA 0.629 4.969 4.340 0.000 0.000 0.274 97 L C -0.117 176.976 176.870 0.372 0.000 0.988 97 L CA -0.352 54.611 54.840 0.205 0.000 0.833 97 L CB 1.944 44.033 42.059 0.051 0.000 1.236 97 L HN 0.439 nan 8.230 nan 0.000 0.410 98 S N 0.895 116.904 115.700 0.516 0.000 2.547 98 S HA 0.612 5.083 4.470 0.000 0.000 0.281 98 S C -1.036 173.700 174.600 0.226 0.000 1.118 98 S CA -1.032 57.404 58.200 0.394 0.000 0.947 98 S CB 1.852 65.242 63.200 0.315 0.000 1.053 98 S HN 0.662 nan 8.310 nan 0.000 0.482 99 D N 1.161 121.548 120.400 -0.022 0.000 2.423 99 D HA 0.541 5.181 4.640 0.000 0.000 0.255 99 D C 1.188 177.412 176.300 -0.127 0.000 1.174 99 D CA -0.689 53.100 54.000 -0.352 0.000 1.008 99 D CB 0.260 40.672 40.800 -0.647 0.000 1.101 99 D HN 0.416 nan 8.370 nan 0.000 0.516 100 A N -0.365 122.354 122.820 -0.169 0.000 2.194 100 A HA 0.058 4.378 4.320 0.000 0.000 0.220 100 A C 1.878 179.443 177.584 -0.032 0.000 1.162 100 A CA 1.872 53.882 52.037 -0.045 0.000 0.674 100 A CB -1.071 17.884 19.000 -0.076 0.000 0.789 100 A HN 0.670 nan 8.150 nan 0.000 0.470 101 A N -2.674 120.117 122.820 -0.048 0.000 2.303 101 A HA 0.465 4.785 4.320 0.000 0.000 0.217 101 A C 1.683 179.277 177.584 0.017 0.000 1.205 101 A CA 1.059 53.087 52.037 -0.015 0.000 0.875 101 A CB -0.282 18.706 19.000 -0.020 0.000 0.910 101 A HN 1.775 nan 8.150 nan 0.000 0.501 102 G N -0.573 108.242 108.800 0.025 0.000 2.179 102 G HA2 -0.194 3.766 3.960 0.000 0.000 0.220 102 G HA3 -0.194 3.766 3.960 0.000 0.000 0.220 102 G C -0.162 174.807 174.900 0.114 0.000 0.990 102 G CA 0.008 45.154 45.100 0.077 0.000 0.646 102 G HN 0.441 nan 8.290 nan 0.000 0.517 103 N N 0.905 119.664 118.700 0.098 0.000 2.495 103 N HA 0.681 5.421 4.740 0.000 0.000 0.280 103 N C 0.539 176.188 175.510 0.231 0.000 1.168 103 N CA 0.902 54.033 53.050 0.135 0.000 0.978 103 N CB 1.713 40.265 38.487 0.108 0.000 1.191 103 N HN 1.238 nan 8.380 nan 0.000 0.497 104 G N 0.105 109.034 108.800 0.215 0.000 2.337 104 G HA2 0.143 4.103 3.960 0.000 0.000 0.298 104 G HA3 0.143 4.103 3.960 0.000 0.000 0.298 104 G C -3.122 171.834 174.900 0.093 0.000 1.335 104 G CA -0.784 44.446 45.100 0.218 0.000 0.875 104 G HN 0.377 nan 8.290 nan 0.000 0.579 105 P HA 0.236 nan 4.420 nan 0.000 0.274 105 P C -0.184 177.126 177.300 0.017 0.000 1.260 105 P CA -0.132 62.968 63.100 0.000 0.000 0.793 105 P CB 0.890 32.563 31.700 -0.044 0.000 1.048 106 E N -0.521 119.685 120.200 0.010 0.000 2.383 106 E HA 0.273 4.623 4.350 0.000 0.000 0.264 106 E C 0.608 177.207 176.600 -0.001 0.000 1.050 106 E CA -0.540 55.869 56.400 0.016 0.000 0.896 106 E CB 0.288 29.997 29.700 0.015 0.000 0.982 106 E HN 0.553 nan 8.360 nan 0.000 0.424 107 G N 1.383 110.183 108.800 0.001 0.000 2.559 107 G HA2 0.185 4.146 3.960 0.000 0.000 0.235 107 G HA3 0.185 4.146 3.960 0.000 0.000 0.235 107 G C -0.624 174.263 174.900 -0.022 0.000 1.266 107 G CA -0.522 44.563 45.100 -0.025 0.000 0.847 107 G HN 0.366 nan 8.290 nan 0.000 0.583 108 V N 1.931 121.820 119.914 -0.041 0.000 2.313 108 V HA 0.510 4.630 4.120 0.000 0.000 0.278 108 V C 0.835 176.914 176.094 -0.025 0.000 1.017 108 V CA -0.738 61.542 62.300 -0.034 0.000 0.823 108 V CB 0.637 32.431 31.823 -0.047 0.000 1.010 108 V HN 1.097 nan 8.190 nan 0.000 0.443 109 A N 7.071 129.886 122.820 -0.008 0.000 2.540 109 A HA 0.527 4.847 4.320 0.000 0.000 0.239 109 A C -0.002 177.574 177.584 -0.013 0.000 1.061 109 A CA 0.314 52.354 52.037 0.006 0.000 0.758 109 A CB -0.152 18.855 19.000 0.012 0.000 0.991 109 A HN 0.994 nan 8.150 nan 0.000 0.502 110 I N -0.256 120.314 120.570 -0.001 0.000 2.785 110 I HA 0.838 5.008 4.170 0.000 0.000 0.302 110 I C -0.216 175.879 176.117 -0.036 0.000 1.069 110 I CA -0.711 60.551 61.300 -0.064 0.000 1.045 110 I CB 2.627 40.560 38.000 -0.113 0.000 1.236 110 I HN 0.556 nan 8.210 nan 0.000 0.429 111 S N 2.577 118.189 115.700 -0.146 0.000 2.549 111 S HA 0.763 5.233 4.470 0.000 0.000 0.280 111 S C -1.061 173.427 174.600 -0.187 0.000 1.109 111 S CA -0.645 57.537 58.200 -0.029 0.000 0.905 111 S CB 1.577 64.788 63.200 0.018 0.000 1.081 111 S HN 0.513 nan 8.310 nan 0.000 0.477 112 F N 1.157 121.124 119.950 0.030 0.000 2.557 112 F HA 0.525 5.052 4.527 0.000 0.000 0.336 112 F C 1.082 176.896 175.800 0.023 0.000 1.058 112 F CA -1.143 56.875 58.000 0.030 0.000 0.988 112 F CB 0.769 39.793 39.000 0.040 0.000 1.275 112 F HN 0.599 nan 8.300 nan 0.000 0.488 113 N N 0.000 118.831 118.700 0.218 0.000 1.763 113 N HA 0.000 4.740 4.740 0.000 0.000 0.220 113 N CA 0.000 53.125 53.050 0.125 0.000 0.885 113 N CB 0.000 38.549 38.487 0.103 0.000 1.341 113 N HN 0.000 nan 8.380 nan 0.000 0.667