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 1qn2_1_B DATA FIRST_RESID 2 DATA SEQUENCE GDAAAGEKAF APCKACHNFE KNGVGPTLKG VVGAKAGEGA DGYAFSDALK DATA SEQUENCE KSGLTWDQAD LKQWLADPKK KVPGTKMVFP GISDPKKVDD IIAYLKTK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 4.002 3.960 0.070 0.000 0.244 2 G C 0.000 174.920 174.900 0.033 0.000 0.946 2 G CA 0.000 45.121 45.100 0.035 0.000 0.502 3 D N 0.507 120.928 120.400 0.035 0.000 2.427 3 D HA 0.535 5.217 4.640 0.070 0.000 0.226 3 D C 1.330 177.656 176.300 0.043 0.000 1.076 3 D CA 0.193 54.212 54.000 0.031 0.000 0.849 3 D CB 1.426 42.239 40.800 0.022 0.000 1.052 3 D HN 0.541 nan 8.370 nan 0.000 0.515 4 A N 3.833 126.685 122.820 0.053 0.000 1.978 4 A HA -0.098 4.264 4.320 0.070 0.000 0.220 4 A C 2.050 179.681 177.584 0.079 0.000 1.170 4 A CA 1.938 54.031 52.037 0.093 0.000 0.636 4 A CB -0.355 18.692 19.000 0.078 0.000 0.810 4 A HN 0.626 nan 8.150 nan 0.000 0.448 5 A N -0.328 122.512 122.820 0.033 0.000 1.898 5 A HA 0.229 4.592 4.320 0.070 0.000 0.216 5 A C 2.474 180.038 177.584 -0.032 0.000 1.181 5 A CA 1.879 53.917 52.037 0.002 0.000 0.620 5 A CB -0.905 18.097 19.000 0.003 0.000 0.819 5 A HN 1.038 nan 8.150 nan 0.000 0.442 6 A N -0.570 122.240 122.820 -0.015 0.000 1.968 6 A HA 0.225 4.587 4.320 0.070 0.000 0.217 6 A C 2.328 179.886 177.584 -0.043 0.000 1.169 6 A CA 1.590 53.614 52.037 -0.022 0.000 0.638 6 A CB -1.196 17.803 19.000 -0.001 0.000 0.812 6 A HN 0.687 nan 8.150 nan 0.000 0.446 7 G N -0.304 108.478 108.800 -0.030 0.000 2.432 7 G HA2 -0.266 3.737 3.960 0.070 0.000 0.219 7 G HA3 -0.266 3.737 3.960 0.070 0.000 0.219 7 G C 1.415 176.141 174.900 -0.290 0.000 1.135 7 G CA 1.086 46.168 45.100 -0.029 0.000 0.767 7 G HN 0.669 nan 8.290 nan 0.000 0.550 8 E N 0.234 120.107 120.200 -0.545 0.000 2.085 8 E HA -0.150 4.242 4.350 0.070 0.000 0.194 8 E C 2.313 178.688 176.600 -0.376 0.000 0.994 8 E CA 0.966 56.769 56.400 -0.995 0.000 0.801 8 E CB -0.008 29.333 29.700 -0.597 0.000 0.743 8 E HN 0.250 nan 8.360 nan 0.000 0.453 9 K N -0.192 120.101 120.400 -0.180 0.000 2.103 9 K HA -0.031 4.331 4.320 0.070 0.000 0.204 9 K C 1.997 178.588 176.600 -0.016 0.000 1.052 9 K CA 0.899 57.147 56.287 -0.065 0.000 0.945 9 K CB -0.053 32.422 32.500 -0.042 0.000 0.722 9 K HN 0.124 nan 8.250 nan 0.000 0.443 10 A N 0.358 123.174 122.820 -0.008 0.000 2.168 10 A HA -0.095 4.268 4.320 0.070 0.000 0.215 10 A C 1.638 179.275 177.584 0.088 0.000 1.152 10 A CA 0.534 52.595 52.037 0.040 0.000 0.716 10 A CB -0.517 18.512 19.000 0.050 0.000 0.794 10 A HN 0.279 nan 8.150 nan 0.000 0.465 11 F N 0.314 120.213 119.950 -0.086 0.000 2.811 11 F HA 0.292 4.860 4.527 0.068 0.000 0.301 11 F C 2.111 177.902 175.800 -0.015 0.000 1.151 11 F CA 0.032 58.010 58.000 -0.037 0.000 1.412 11 F CB -0.196 38.778 39.000 -0.044 0.000 1.113 11 F HN 0.264 nan 8.300 nan 0.000 0.579 12 A N 1.990 124.812 122.820 0.005 0.000 1.881 12 A HA -0.233 4.129 4.320 0.070 0.000 0.219 12 A C -0.025 177.482 177.584 -0.128 0.000 1.215 12 A CA 2.206 54.221 52.037 -0.037 0.000 0.648 12 A CB -2.323 16.675 19.000 -0.003 0.000 0.832 12 A HN 0.359 nan 8.150 nan 0.000 0.455 13 P HA -0.136 nan 4.420 nan 0.000 0.218 13 P C 1.450 178.610 177.300 -0.233 0.000 1.148 13 P CA 1.558 64.611 63.100 -0.079 0.000 0.822 13 P CB -0.559 31.193 31.700 0.087 0.000 0.784 14 C N 0.022 119.020 119.300 -0.504 0.000 2.435 14 C HA -0.023 4.479 4.460 0.070 0.000 0.279 14 C C 2.621 177.254 174.990 -0.595 0.000 1.321 14 C CA 0.487 59.067 59.018 -0.730 0.000 1.752 14 C CB -1.517 25.340 27.740 -1.471 0.000 1.959 14 C HN 0.286 nan 8.230 nan 0.000 0.500 15 K N 1.370 121.455 120.400 -0.524 0.000 2.160 15 K HA -0.159 4.203 4.320 0.070 0.000 0.206 15 K C 2.212 178.735 176.600 -0.127 0.000 1.047 15 K CA 1.500 57.672 56.287 -0.190 0.000 0.930 15 K CB -0.272 32.210 32.500 -0.030 0.000 0.720 15 K HN 0.535 nan 8.250 nan 0.000 0.450 16 A N 0.265 122.995 122.820 -0.149 0.000 1.978 16 A HA -0.190 4.173 4.320 0.070 0.000 0.220 16 A C 1.971 179.466 177.584 -0.149 0.000 1.170 16 A CA 1.665 53.635 52.037 -0.112 0.000 0.636 16 A CB -0.343 18.602 19.000 -0.092 0.000 0.810 16 A HN 0.474 nan 8.150 nan 0.000 0.448 17 C N -1.932 117.219 119.300 -0.249 0.000 3.559 17 C HA 0.405 4.907 4.460 0.070 0.000 0.314 17 C C 0.302 174.992 174.990 -0.500 0.000 1.419 17 C CA -0.733 58.066 59.018 -0.364 0.000 1.775 17 C CB -0.883 26.570 27.740 -0.479 0.000 2.430 17 C HN 0.549 nan 8.230 nan 0.000 0.686 18 H N 2.009 120.970 119.070 -0.182 0.000 2.821 18 H HA 0.534 5.129 4.556 0.066 0.000 0.373 18 H C -0.938 174.321 175.328 -0.115 0.000 1.165 18 H CA 0.070 56.010 56.048 -0.181 0.000 1.154 18 H CB 2.012 31.651 29.762 -0.205 0.000 1.765 18 H HN 0.465 nan 8.280 nan 0.000 0.549 19 N N -0.428 118.246 118.700 -0.044 0.000 2.934 19 N HA 0.230 5.012 4.740 0.070 0.000 0.253 19 N C -1.391 173.924 175.510 -0.325 0.000 1.466 19 N CA -0.711 52.284 53.050 -0.091 0.000 0.858 19 N CB 0.732 39.254 38.487 0.058 0.000 1.459 19 N HN 0.239 nan 8.380 nan 0.000 0.532 20 F N -1.854 118.139 119.950 0.072 0.000 2.708 20 F HA 0.519 5.089 4.527 0.072 0.000 0.300 20 F C 1.735 177.543 175.800 0.014 0.000 1.118 20 F CA 0.313 58.321 58.000 0.012 0.000 1.307 20 F CB 0.232 39.200 39.000 -0.054 0.000 0.986 20 F HN 0.818 nan 8.300 nan 0.000 0.522 21 E N 1.233 121.516 120.200 0.138 0.000 2.399 21 E HA 0.254 4.646 4.350 0.070 0.000 0.206 21 E C 0.500 177.138 176.600 0.063 0.000 0.812 21 E CA 0.481 56.940 56.400 0.098 0.000 1.138 21 E CB 0.343 30.099 29.700 0.093 0.000 1.140 21 E HN 0.405 nan 8.360 nan 0.000 0.536 22 K N -0.632 119.795 120.400 0.046 0.000 2.548 22 K HA 0.524 4.886 4.320 0.070 0.000 0.282 22 K C -1.247 175.366 176.600 0.020 0.000 1.006 22 K CA -0.975 55.334 56.287 0.036 0.000 0.892 22 K CB 1.209 33.730 32.500 0.036 0.000 1.499 22 K HN -0.018 nan 8.250 nan 0.000 0.433 23 N N -0.537 118.184 118.700 0.034 0.000 2.503 23 N HA 0.436 5.218 4.740 0.070 0.000 0.267 23 N C -0.167 175.365 175.510 0.036 0.000 1.214 23 N CA 0.404 53.478 53.050 0.041 0.000 0.959 23 N CB 1.501 40.071 38.487 0.139 0.000 1.142 23 N HN 0.841 nan 8.380 nan 0.000 0.455 24 G N -0.874 107.941 108.800 0.025 0.000 3.255 24 G HA2 0.146 4.148 3.960 0.070 0.000 0.161 24 G HA3 0.146 4.148 3.960 0.070 0.000 0.161 24 G C 0.684 175.600 174.900 0.027 0.000 1.173 24 G CA -0.212 44.892 45.100 0.008 0.000 1.106 24 G HN 0.280 nan 8.290 nan 0.000 0.650 25 V N 1.345 121.235 119.914 -0.040 0.000 2.343 25 V HA 0.181 4.343 4.120 0.070 0.000 0.247 25 V C 1.739 177.834 176.094 0.002 0.000 1.051 25 V CA 2.087 64.371 62.300 -0.025 0.000 1.036 25 V CB -0.655 31.115 31.823 -0.087 0.000 0.654 25 V HN 0.754 nan 8.190 nan 0.000 0.451 26 G N -0.330 108.339 108.800 -0.218 0.000 2.537 26 G HA2 0.598 4.600 3.960 0.070 0.000 0.323 26 G HA3 0.598 4.600 3.960 0.070 0.000 0.323 26 G C -2.929 171.658 174.900 -0.522 0.000 1.207 26 G CA -1.315 43.523 45.100 -0.436 0.000 0.976 26 G HN 0.126 nan 8.290 nan 0.000 0.487 27 P HA 0.161 nan 4.420 nan 0.000 0.274 27 P C 0.427 177.630 177.300 -0.163 0.000 1.237 27 P CA -0.045 62.620 63.100 -0.725 0.000 0.793 27 P CB 0.915 32.114 31.700 -0.835 0.000 0.977 28 T N 0.796 115.289 114.554 -0.102 0.000 2.903 28 T HA 0.100 4.492 4.350 0.070 0.000 0.314 28 T C 0.969 175.619 174.700 -0.082 0.000 1.078 28 T CA -0.082 61.984 62.100 -0.057 0.000 1.114 28 T CB -0.442 68.427 68.868 0.002 0.000 0.987 28 T HN 0.253 nan 8.240 nan 0.000 0.548 29 L N 2.666 123.771 121.223 -0.197 0.000 2.965 29 L HA 0.337 4.719 4.340 0.070 0.000 0.254 29 L C 1.205 178.129 176.870 0.090 0.000 1.220 29 L CA -0.295 54.443 54.840 -0.171 0.000 1.023 29 L CB -0.052 41.768 42.059 -0.399 0.000 1.355 29 L HN 0.615 nan 8.230 nan 0.000 0.545 30 K N 1.282 121.777 120.400 0.158 0.000 2.447 30 K HA 0.152 4.514 4.320 0.070 0.000 0.281 30 K C 1.052 177.712 176.600 0.101 0.000 1.031 30 K CA 0.791 57.197 56.287 0.198 0.000 1.019 30 K CB 0.489 33.074 32.500 0.142 0.000 0.918 30 K HN 0.284 nan 8.250 nan 0.000 0.476 31 G N 2.814 111.653 108.800 0.065 0.000 2.305 31 G HA2 -0.252 3.750 3.960 0.070 0.000 0.287 31 G HA3 -0.252 3.750 3.960 0.070 0.000 0.287 31 G C 0.501 175.431 174.900 0.051 0.000 1.036 31 G CA 0.379 45.500 45.100 0.035 0.000 0.887 31 G HN 0.555 nan 8.290 nan 0.000 0.505 32 V N -0.579 119.367 119.914 0.053 0.000 2.719 32 V HA 0.071 4.233 4.120 0.070 0.000 0.252 32 V C 1.773 177.924 176.094 0.095 0.000 1.065 32 V CA 1.449 63.788 62.300 0.064 0.000 1.086 32 V CB 0.149 31.955 31.823 -0.028 0.000 0.700 32 V HN 0.413 nan 8.190 nan 0.000 0.467 33 V N 2.150 122.096 119.914 0.053 0.000 2.485 33 V HA 0.467 4.629 4.120 0.070 0.000 0.287 33 V C 1.515 177.652 176.094 0.072 0.000 1.022 33 V CA 0.987 63.328 62.300 0.068 0.000 1.067 33 V CB -0.361 31.477 31.823 0.025 0.000 0.967 33 V HN 0.717 nan 8.190 nan 0.000 0.479 34 G N 3.616 112.478 108.800 0.102 0.000 2.176 34 G HA2 -0.113 3.889 3.960 0.070 0.000 0.253 34 G HA3 -0.113 3.889 3.960 0.070 0.000 0.253 34 G C 0.370 175.292 174.900 0.036 0.000 0.979 34 G CA 0.210 45.344 45.100 0.057 0.000 0.641 34 G HN 1.426 nan 8.290 nan 0.000 0.530 35 A N -0.218 122.647 122.820 0.076 0.000 2.271 35 A HA 0.734 5.096 4.320 0.070 0.000 0.288 35 A C 0.546 178.090 177.584 -0.067 0.000 1.094 35 A CA -0.009 52.047 52.037 0.031 0.000 0.828 35 A CB 0.542 19.592 19.000 0.083 0.000 1.091 35 A HN 0.357 nan 8.150 nan 0.000 0.493 36 K N 0.562 120.886 120.400 -0.126 0.000 2.270 36 K HA 0.438 4.801 4.320 0.070 0.000 0.276 36 K C 0.306 176.689 176.600 -0.362 0.000 1.023 36 K CA 0.015 56.143 56.287 -0.266 0.000 0.955 36 K CB 1.027 33.408 32.500 -0.200 0.000 0.975 36 K HN 0.798 nan 8.250 nan 0.000 0.471 37 A N 1.612 124.037 122.820 -0.658 0.000 2.445 37 A HA 0.387 4.749 4.320 0.070 0.000 0.242 37 A C 0.921 178.184 177.584 -0.534 0.000 1.075 37 A CA 0.441 52.090 52.037 -0.647 0.000 0.777 37 A CB -0.256 18.106 19.000 -1.064 0.000 1.013 37 A HN 0.924 nan 8.150 nan 0.000 0.493 38 G N 1.043 109.368 108.800 -0.791 0.000 2.356 38 G HA2 -0.223 3.779 3.960 0.070 0.000 0.296 38 G HA3 -0.223 3.779 3.960 0.070 0.000 0.296 38 G C 0.197 174.494 174.900 -1.004 0.000 1.022 38 G CA 0.862 45.007 45.100 -1.591 0.000 0.961 38 G HN 0.887 nan 8.290 nan 0.000 0.510 39 E N -1.753 118.089 120.200 -0.597 0.000 2.603 39 E HA 0.206 4.598 4.350 0.070 0.000 0.218 39 E C 1.771 178.418 176.600 0.079 0.000 0.878 39 E CA 0.335 56.648 56.400 -0.144 0.000 1.348 39 E CB 0.667 30.290 29.700 -0.129 0.000 1.318 39 E HN 0.475 nan 8.360 nan 0.000 0.673 40 G N 0.817 109.709 108.800 0.153 0.000 3.227 40 G HA2 0.418 4.420 3.960 0.070 0.000 0.171 40 G HA3 0.418 4.420 3.960 0.070 0.000 0.171 40 G C 0.363 175.480 174.900 0.361 0.000 1.463 40 G CA 0.200 45.432 45.100 0.220 0.000 1.016 40 G HN 0.223 nan 8.290 nan 0.000 0.594 41 A N -0.488 122.483 122.820 0.251 0.000 2.869 41 A HA -0.049 4.313 4.320 0.070 0.000 0.280 41 A C 0.559 178.240 177.584 0.163 0.000 1.458 41 A CA 1.305 53.457 52.037 0.192 0.000 0.776 41 A CB -2.099 17.000 19.000 0.164 0.000 1.028 41 A HN 1.363 nan 8.150 nan 0.000 0.547 42 D N -2.758 117.726 120.400 0.139 0.000 2.689 42 D HA -0.125 4.558 4.640 0.070 0.000 0.237 42 D C 1.442 177.808 176.300 0.110 0.000 1.148 42 D CA 2.626 56.690 54.000 0.106 0.000 0.656 42 D CB -1.544 39.304 40.800 0.079 0.000 1.050 42 D HN 2.377 nan 8.370 nan 0.000 0.426 43 G N -0.475 108.409 108.800 0.140 0.000 2.176 43 G HA2 -0.403 3.599 3.960 0.070 0.000 0.253 43 G HA3 -0.403 3.599 3.960 0.070 0.000 0.253 43 G C 0.248 175.197 174.900 0.082 0.000 0.979 43 G CA 0.283 45.447 45.100 0.108 0.000 0.641 43 G HN 0.597 nan 8.290 nan 0.000 0.530 44 Y N 1.373 121.640 120.300 -0.054 0.000 2.903 44 Y HA 0.276 4.870 4.550 0.074 0.000 0.338 44 Y C 0.961 176.707 175.900 -0.256 0.000 1.265 44 Y CA 0.340 58.298 58.100 -0.237 0.000 1.532 44 Y CB 0.522 38.689 38.460 -0.489 0.000 1.293 44 Y HN 0.710 nan 8.280 nan 0.000 0.609 45 A N 8.048 130.328 122.820 -0.901 0.000 2.805 45 A HA 0.279 4.641 4.320 0.070 0.000 0.301 45 A C -0.723 176.566 177.584 -0.492 0.000 1.557 45 A CA -0.423 51.290 52.037 -0.539 0.000 1.254 45 A CB -1.456 17.293 19.000 -0.417 0.000 1.114 45 A HN 0.612 nan 8.150 nan 0.000 0.553 46 F N 1.566 121.536 119.950 0.034 0.000 2.444 46 F HA 0.276 4.806 4.527 0.004 0.000 0.331 46 F C 1.596 177.459 175.800 0.105 0.000 1.167 46 F CA 0.588 58.718 58.000 0.215 0.000 1.262 46 F CB 0.868 40.006 39.000 0.230 0.000 1.196 46 F HN 0.593 nan 8.300 nan 0.000 0.583 47 S N 0.416 116.330 115.700 0.356 0.000 2.593 47 S HA 0.023 4.536 4.470 0.070 0.000 0.269 47 S C 0.873 175.577 174.600 0.173 0.000 1.334 47 S CA -0.709 57.618 58.200 0.211 0.000 1.015 47 S CB 0.769 64.097 63.200 0.213 0.000 0.912 47 S HN 0.703 nan 8.310 nan 0.000 0.541 48 D N 1.466 121.934 120.400 0.113 0.000 2.123 48 D HA -0.138 4.544 4.640 0.070 0.000 0.196 48 D C 2.218 178.561 176.300 0.072 0.000 0.992 48 D CA 1.653 55.701 54.000 0.079 0.000 0.833 48 D CB -0.411 40.423 40.800 0.057 0.000 0.954 48 D HN 0.746 nan 8.370 nan 0.000 0.455 49 A N 1.117 123.991 122.820 0.090 0.000 1.873 49 A HA -0.211 4.151 4.320 0.070 0.000 0.218 49 A C 2.188 179.815 177.584 0.070 0.000 1.193 49 A CA 1.212 53.300 52.037 0.086 0.000 0.629 49 A CB -0.883 18.188 19.000 0.119 0.000 0.826 49 A HN 0.245 nan 8.150 nan 0.000 0.447 50 L N -0.272 121.015 121.223 0.106 0.000 2.017 50 L HA -0.127 4.255 4.340 0.070 0.000 0.208 50 L C 2.307 179.136 176.870 -0.069 0.000 1.073 50 L CA 2.205 57.066 54.840 0.035 0.000 0.745 50 L CB -0.542 41.591 42.059 0.123 0.000 0.894 50 L HN 0.363 nan 8.230 nan 0.000 0.432 51 K N -0.718 119.667 120.400 -0.024 0.000 2.152 51 K HA -0.186 4.176 4.320 0.070 0.000 0.206 51 K C 1.832 178.389 176.600 -0.072 0.000 1.048 51 K CA 1.465 57.712 56.287 -0.067 0.000 0.933 51 K CB -0.052 32.453 32.500 0.008 0.000 0.721 51 K HN 0.323 nan 8.250 nan 0.000 0.447 52 K N 0.139 120.514 120.400 -0.042 0.000 2.393 52 K HA 0.004 4.366 4.320 0.070 0.000 0.193 52 K C 1.965 178.524 176.600 -0.068 0.000 1.026 52 K CA 0.589 56.849 56.287 -0.045 0.000 1.064 52 K CB 0.398 32.889 32.500 -0.015 0.000 0.833 52 K HN 0.103 nan 8.250 nan 0.000 0.521 53 S N 0.565 116.209 115.700 -0.094 0.000 2.400 53 S HA -0.134 4.378 4.470 0.070 0.000 0.232 53 S C 1.734 176.237 174.600 -0.162 0.000 1.025 53 S CA 1.182 59.309 58.200 -0.122 0.000 0.993 53 S CB -0.700 62.401 63.200 -0.165 0.000 0.808 53 S HN 0.427 nan 8.310 nan 0.000 0.478 54 G N 0.577 109.262 108.800 -0.191 0.000 2.179 54 G HA2 -0.214 3.789 3.960 0.070 0.000 0.257 54 G HA3 -0.214 3.789 3.960 0.070 0.000 0.257 54 G C -0.162 174.583 174.900 -0.258 0.000 1.010 54 G CA 0.394 45.379 45.100 -0.192 0.000 0.736 54 G HN 0.533 nan 8.290 nan 0.000 0.513 55 L N 0.547 121.538 121.223 -0.387 0.000 2.399 55 L HA 0.691 5.073 4.340 0.070 0.000 0.266 55 L C 0.812 177.288 176.870 -0.656 0.000 1.114 55 L CA -0.014 54.507 54.840 -0.532 0.000 0.804 55 L CB 1.510 43.099 42.059 -0.783 0.000 1.146 55 L HN 0.086 nan 8.230 nan 0.000 0.451 56 T N 2.278 116.506 114.554 -0.542 0.000 2.792 56 T HA 0.213 4.605 4.350 0.070 0.000 0.280 56 T C -0.307 174.177 174.700 -0.360 0.000 0.990 56 T CA -0.134 61.711 62.100 -0.426 0.000 0.960 56 T CB 0.334 69.076 68.868 -0.209 0.000 0.939 56 T HN 0.421 nan 8.240 nan 0.000 0.439 57 W N 4.277 125.508 121.300 -0.116 0.000 1.224 57 W HA 0.152 4.850 4.660 0.062 0.000 0.503 57 W C 0.478 176.964 176.519 -0.054 0.000 0.592 57 W CA -1.103 56.181 57.345 -0.103 0.000 2.414 57 W CB -0.436 28.949 29.460 -0.126 0.000 1.352 57 W HN 0.683 nan 8.180 nan 0.000 0.226 58 D N -1.455 119.047 120.400 0.171 0.000 2.478 58 D HA 0.014 4.696 4.640 0.070 0.000 0.269 58 D C 1.266 177.650 176.300 0.140 0.000 1.232 58 D CA -0.339 53.730 54.000 0.116 0.000 1.059 58 D CB 0.388 41.223 40.800 0.058 0.000 1.104 58 D HN 0.203 nan 8.370 nan 0.000 0.566 59 Q N -0.711 119.147 119.800 0.096 0.000 2.096 59 Q HA -0.181 4.201 4.340 0.070 0.000 0.204 59 Q C 2.078 178.144 176.000 0.110 0.000 0.982 59 Q CA 1.985 57.843 55.803 0.093 0.000 0.850 59 Q CB -0.364 28.413 28.738 0.064 0.000 0.901 59 Q HN 0.642 nan 8.270 nan 0.000 0.422 60 A N 1.356 124.235 122.820 0.098 0.000 1.898 60 A HA -0.210 4.153 4.320 0.070 0.000 0.216 60 A C 1.700 179.370 177.584 0.143 0.000 1.181 60 A CA 1.680 53.777 52.037 0.100 0.000 0.620 60 A CB -0.375 18.668 19.000 0.071 0.000 0.819 60 A HN 0.281 nan 8.150 nan 0.000 0.442 61 D N -0.216 120.288 120.400 0.173 0.000 2.183 61 D HA -0.051 4.631 4.640 0.070 0.000 0.203 61 D C 1.948 178.501 176.300 0.421 0.000 0.969 61 D CA 0.785 54.940 54.000 0.257 0.000 0.842 61 D CB -0.106 40.801 40.800 0.178 0.000 0.957 61 D HN 0.403 nan 8.370 nan 0.000 0.484 62 L N 0.881 122.325 121.223 0.368 0.000 2.093 62 L HA -0.150 4.232 4.340 0.070 0.000 0.208 62 L C 2.462 179.475 176.870 0.238 0.000 1.085 62 L CA 1.035 56.034 54.840 0.265 0.000 0.755 62 L CB -0.124 42.018 42.059 0.138 0.000 0.904 62 L HN -0.065 nan 8.230 nan 0.000 0.435 63 K N -0.483 120.035 120.400 0.196 0.000 2.097 63 K HA -0.189 4.173 4.320 0.070 0.000 0.206 63 K C 2.107 178.811 176.600 0.172 0.000 1.049 63 K CA 1.246 57.625 56.287 0.154 0.000 0.933 63 K CB -0.013 32.558 32.500 0.119 0.000 0.717 63 K HN 0.431 nan 8.250 nan 0.000 0.442 64 Q N -0.431 119.499 119.800 0.217 0.000 2.137 64 Q HA -0.142 4.240 4.340 0.070 0.000 0.198 64 Q C 1.859 178.030 176.000 0.285 0.000 0.960 64 Q CA 0.852 56.783 55.803 0.214 0.000 0.847 64 Q CB -0.094 28.773 28.738 0.215 0.000 0.915 64 Q HN 0.507 nan 8.270 nan 0.000 0.448 65 W N 1.620 123.008 121.300 0.148 0.000 2.333 65 W HA -0.206 4.499 4.660 0.074 0.000 0.316 65 W C 1.406 177.974 176.519 0.081 0.000 1.215 65 W CA 1.116 58.537 57.345 0.127 0.000 1.278 65 W CB -0.093 29.390 29.460 0.039 0.000 1.154 65 W HN 0.123 nan 8.180 nan 0.000 0.486 66 L N 0.860 122.129 121.223 0.078 0.000 2.201 66 L HA -0.141 4.242 4.340 0.070 0.000 0.212 66 L C 2.780 179.684 176.870 0.057 0.000 1.105 66 L CA 0.997 55.828 54.840 -0.015 0.000 0.775 66 L CB -1.210 40.881 42.059 0.052 0.000 0.913 66 L HN -0.016 nan 8.230 nan 0.000 0.440 67 A N -0.898 121.962 122.820 0.066 0.000 1.897 67 A HA -0.151 4.211 4.320 0.070 0.000 0.215 67 A C 0.814 178.402 177.584 0.006 0.000 1.181 67 A CA 1.500 53.566 52.037 0.048 0.000 0.620 67 A CB 0.003 19.040 19.000 0.062 0.000 0.821 67 A HN 0.383 nan 8.150 nan 0.000 0.443 68 D N -2.929 117.469 120.400 -0.003 0.000 2.491 68 D HA 0.216 4.898 4.640 0.070 0.000 0.232 68 D C -2.493 173.771 176.300 -0.060 0.000 1.334 68 D CA -1.157 52.820 54.000 -0.039 0.000 0.909 68 D CB 0.872 41.668 40.800 -0.007 0.000 1.513 68 D HN -0.092 nan 8.370 nan 0.000 0.514 69 P HA -0.218 nan 4.420 nan 0.000 0.215 69 P C 1.387 178.642 177.300 -0.075 0.000 1.163 69 P CA 1.805 64.605 63.100 -0.501 0.000 0.894 69 P CB 0.152 31.327 31.700 -0.876 0.000 0.791 70 K N 0.317 120.696 120.400 -0.036 0.000 2.103 70 K HA -0.188 4.175 4.320 0.070 0.000 0.207 70 K C 2.207 178.859 176.600 0.088 0.000 1.048 70 K CA 1.559 57.876 56.287 0.051 0.000 0.930 70 K CB -0.499 32.013 32.500 0.020 0.000 0.716 70 K HN -0.036 nan 8.250 nan 0.000 0.444 71 K N 0.948 121.391 120.400 0.072 0.000 2.062 71 K HA -0.158 4.204 4.320 0.070 0.000 0.205 71 K C 2.155 178.836 176.600 0.134 0.000 1.051 71 K CA 1.428 57.766 56.287 0.084 0.000 0.941 71 K CB 0.013 32.551 32.500 0.063 0.000 0.719 71 K HN 0.035 nan 8.250 nan 0.000 0.440 72 K N 0.398 120.918 120.400 0.199 0.000 2.026 72 K HA -0.052 4.310 4.320 0.070 0.000 0.208 72 K C 0.113 176.887 176.600 0.290 0.000 1.048 72 K CA 1.155 57.614 56.287 0.286 0.000 0.929 72 K CB 0.246 33.044 32.500 0.497 0.000 0.713 72 K HN -0.031 nan 8.250 nan 0.000 0.439 73 V N 2.634 122.768 119.914 0.367 0.000 2.380 73 V HA 0.308 4.470 4.120 0.070 0.000 0.272 73 V C -2.609 173.628 176.094 0.239 0.000 1.011 73 V CA -1.867 60.616 62.300 0.306 0.000 0.826 73 V CB 1.192 33.254 31.823 0.399 0.000 1.040 73 V HN 0.076 nan 8.190 nan 0.000 0.441 74 P HA 0.283 nan 4.420 nan 0.000 0.263 74 P C 1.065 178.437 177.300 0.120 0.000 1.195 74 P CA 1.425 64.596 63.100 0.118 0.000 0.762 74 P CB 0.816 32.567 31.700 0.085 0.000 0.799 75 G N 1.464 110.335 108.800 0.117 0.000 2.176 75 G HA2 -0.222 3.780 3.960 0.070 0.000 0.232 75 G HA3 -0.222 3.780 3.960 0.070 0.000 0.232 75 G C 0.522 175.514 174.900 0.153 0.000 0.986 75 G CA 0.114 45.282 45.100 0.113 0.000 0.643 75 G HN 0.745 nan 8.290 nan 0.000 0.522 76 T N 0.708 115.388 114.554 0.209 0.000 2.900 76 T HA 0.425 4.817 4.350 0.070 0.000 0.307 76 T C 1.698 176.534 174.700 0.226 0.000 1.065 76 T CA 0.963 63.235 62.100 0.287 0.000 1.105 76 T CB 0.481 69.635 68.868 0.477 0.000 0.979 76 T HN 0.538 nan 8.240 nan 0.000 0.544 77 K N 3.617 124.163 120.400 0.245 0.000 2.417 77 K HA 0.171 4.533 4.320 0.070 0.000 0.196 77 K C 0.769 177.473 176.600 0.173 0.000 1.023 77 K CA -0.218 56.176 56.287 0.178 0.000 1.122 77 K CB -0.090 32.504 32.500 0.156 0.000 0.850 77 K HN 0.585 nan 8.250 nan 0.000 0.521 78 M N 2.517 122.252 119.600 0.225 0.000 2.193 78 M HA 0.108 4.631 4.480 0.070 0.000 0.342 78 M C -1.122 175.225 176.300 0.079 0.000 1.413 78 M CA -0.382 55.014 55.300 0.161 0.000 1.191 78 M CB 0.937 33.672 32.600 0.224 0.000 1.633 78 M HN -0.167 nan 8.290 nan 0.000 0.458 79 V N 7.632 127.589 119.914 0.071 0.000 2.356 79 V HA 0.343 4.505 4.120 0.070 0.000 0.258 79 V C -0.819 175.349 176.094 0.124 0.000 1.065 79 V CA -0.011 62.325 62.300 0.061 0.000 0.935 79 V CB -0.463 31.383 31.823 0.038 0.000 1.061 79 V HN 0.754 nan 8.190 nan 0.000 0.484 80 F N 7.997 127.878 119.950 -0.115 0.000 2.651 80 F HA 0.526 5.096 4.527 0.071 0.000 0.329 80 F C -1.943 173.773 175.800 -0.140 0.000 1.186 80 F CA -1.612 56.308 58.000 -0.133 0.000 1.046 80 F CB 2.299 41.197 39.000 -0.170 0.000 1.296 80 F HN 0.332 nan 8.300 nan 0.000 0.497 81 P HA 0.120 nan 4.420 nan 0.000 0.217 81 P C 0.413 177.433 177.300 -0.468 0.000 1.148 81 P CA 1.906 64.732 63.100 -0.455 0.000 0.828 81 P CB -0.018 31.426 31.700 -0.427 0.000 0.783 82 G N -0.518 107.777 108.800 -0.842 0.000 2.587 82 G HA2 -0.063 3.939 3.960 0.070 0.000 0.686 82 G HA3 -0.063 3.939 3.960 0.070 0.000 0.686 82 G C -1.089 173.677 174.900 -0.224 0.000 1.236 82 G CA -0.776 44.159 45.100 -0.276 0.000 0.820 82 G HN 0.153 nan 8.290 nan 0.000 0.645 83 I N 1.660 122.254 120.570 0.039 0.000 2.312 83 I HA 0.543 4.755 4.170 0.070 0.000 0.290 83 I C 1.591 177.717 176.117 0.014 0.000 1.008 83 I CA 0.200 61.522 61.300 0.037 0.000 1.226 83 I CB 1.408 39.488 38.000 0.134 0.000 1.371 83 I HN 0.906 nan 8.210 nan 0.000 0.468 84 S N 3.818 119.510 115.700 -0.014 0.000 2.496 84 S HA -0.068 4.445 4.470 0.070 0.000 0.224 84 S C 0.889 175.494 174.600 0.008 0.000 0.996 84 S CA 0.540 58.735 58.200 -0.008 0.000 0.927 84 S CB -0.106 63.079 63.200 -0.025 0.000 0.774 84 S HN 0.683 nan 8.310 nan 0.000 0.524 85 D N 1.283 121.692 120.400 0.016 0.000 2.428 85 D HA 0.356 5.038 4.640 0.070 0.000 0.221 85 D C -1.725 174.595 176.300 0.033 0.000 1.123 85 D CA -2.477 51.535 54.000 0.021 0.000 0.869 85 D CB 1.525 42.337 40.800 0.019 0.000 1.032 85 D HN -0.034 nan 8.370 nan 0.000 0.506 86 P HA -0.229 nan 4.420 nan 0.000 0.217 86 P C 1.149 178.474 177.300 0.041 0.000 1.148 86 P CA 1.406 64.530 63.100 0.040 0.000 0.834 86 P CB 0.209 31.930 31.700 0.035 0.000 0.783 87 K N 0.842 121.263 120.400 0.035 0.000 2.057 87 K HA -0.159 4.203 4.320 0.070 0.000 0.206 87 K C 2.251 178.876 176.600 0.041 0.000 1.050 87 K CA 1.665 57.972 56.287 0.034 0.000 0.935 87 K CB -0.544 31.972 32.500 0.027 0.000 0.715 87 K HN -0.092 nan 8.250 nan 0.000 0.439 88 K N 0.259 120.684 120.400 0.043 0.000 2.097 88 K HA -0.063 4.299 4.320 0.070 0.000 0.205 88 K C 1.770 178.411 176.600 0.069 0.000 1.050 88 K CA 1.237 57.555 56.287 0.052 0.000 0.938 88 K CB 0.040 32.571 32.500 0.051 0.000 0.718 88 K HN 0.072 nan 8.250 nan 0.000 0.442 89 V N 1.824 121.780 119.914 0.069 0.000 2.407 89 V HA -0.244 3.918 4.120 0.070 0.000 0.248 89 V C 1.614 177.756 176.094 0.080 0.000 1.055 89 V CA 2.005 64.354 62.300 0.082 0.000 1.049 89 V CB -0.454 31.416 31.823 0.079 0.000 0.662 89 V HN 0.392 nan 8.190 nan 0.000 0.455 90 D N -0.019 120.421 120.400 0.067 0.000 2.117 90 D HA -0.143 4.539 4.640 0.070 0.000 0.198 90 D C 1.921 178.262 176.300 0.068 0.000 0.982 90 D CA 1.294 55.331 54.000 0.063 0.000 0.828 90 D CB -0.291 40.539 40.800 0.050 0.000 0.967 90 D HN 0.415 nan 8.370 nan 0.000 0.464 91 D N 0.427 120.868 120.400 0.067 0.000 2.117 91 D HA -0.075 4.607 4.640 0.070 0.000 0.197 91 D C 2.317 178.684 176.300 0.112 0.000 0.987 91 D CA 0.378 54.422 54.000 0.073 0.000 0.829 91 D CB -0.192 40.640 40.800 0.054 0.000 0.961 91 D HN 0.288 nan 8.370 nan 0.000 0.460 92 I N 0.580 121.226 120.570 0.128 0.000 2.286 92 I HA -0.215 3.998 4.170 0.070 0.000 0.248 92 I C 2.362 178.594 176.117 0.190 0.000 1.115 92 I CA 0.708 62.127 61.300 0.199 0.000 1.392 92 I CB -0.116 38.003 38.000 0.199 0.000 1.065 92 I HN -0.056 nan 8.210 nan 0.000 0.418 93 I N 0.723 121.366 120.570 0.123 0.000 2.315 93 I HA -0.241 3.971 4.170 0.070 0.000 0.248 93 I C 2.784 178.938 176.117 0.062 0.000 1.117 93 I CA 1.134 62.485 61.300 0.084 0.000 1.404 93 I CB -0.350 37.692 38.000 0.071 0.000 1.071 93 I HN 0.159 nan 8.210 nan 0.000 0.419 94 A N 0.216 123.080 122.820 0.074 0.000 1.908 94 A HA -0.304 4.058 4.320 0.070 0.000 0.218 94 A C 2.286 179.900 177.584 0.049 0.000 1.181 94 A CA 1.795 53.863 52.037 0.052 0.000 0.627 94 A CB -1.009 18.027 19.000 0.059 0.000 0.818 94 A HN 0.552 nan 8.150 nan 0.000 0.445 95 Y N 0.397 120.670 120.300 -0.045 0.000 2.200 95 Y HA -0.076 4.516 4.550 0.070 0.000 0.290 95 Y C 1.902 177.710 175.900 -0.154 0.000 1.137 95 Y CA 1.538 59.577 58.100 -0.103 0.000 1.163 95 Y CB -0.307 38.096 38.460 -0.095 0.000 0.988 95 Y HN 0.200 nan 8.280 nan 0.000 0.518 96 L N 0.154 121.261 121.223 -0.192 0.000 2.131 96 L HA -0.237 4.145 4.340 0.070 0.000 0.210 96 L C 2.420 179.144 176.870 -0.244 0.000 1.092 96 L CA 1.546 56.237 54.840 -0.248 0.000 0.759 96 L CB -0.532 41.506 42.059 -0.034 0.000 0.903 96 L HN 0.169 nan 8.230 nan 0.000 0.435 97 K N -0.468 119.839 120.400 -0.155 0.000 2.147 97 K HA -0.127 4.235 4.320 0.070 0.000 0.205 97 K C 1.840 178.334 176.600 -0.178 0.000 1.049 97 K CA 1.565 57.780 56.287 -0.120 0.000 0.936 97 K CB -0.118 32.345 32.500 -0.062 0.000 0.722 97 K HN 0.286 nan 8.250 nan 0.000 0.446 98 T N 1.095 115.491 114.554 -0.264 0.000 3.118 98 T HA 0.005 4.397 4.350 0.070 0.000 0.260 98 T C 0.600 175.075 174.700 -0.376 0.000 1.139 98 T CA 0.829 62.761 62.100 -0.280 0.000 1.085 98 T CB 0.174 68.879 68.868 -0.270 0.000 0.934 98 T HN 0.087 nan 8.240 nan 0.000 0.518 99 K N 0.000 120.113 120.400 -0.479 0.000 2.780 99 K HA 0.000 4.362 4.320 0.070 0.000 0.191 99 K CA 0.000 55.982 56.287 -0.509 0.000 0.838 99 K CB 0.000 31.883 32.500 -1.029 0.000 1.064 99 K HN 0.000 nan 8.250 nan 0.000 0.543