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 2vyy_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVNWAAVVDD FYQELFKAHP EYQNKFGFKG VALGSLKGNA AYKTQAGKTV DATA SEQUENCE DYINAWIGGS ADAAGLASRH KGRNVGSAEF HNAKACLAKA CSAHGAPDLG DATA SEQUENCE HAIDDILSHL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.247 176.300 -0.088 0.000 1.140 0 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 0 M CB 0.000 32.610 32.600 0.017 0.000 1.302 1 V N 2.282 122.096 119.914 -0.168 0.000 2.599 1 V HA -0.014 4.105 4.120 -0.001 0.000 0.300 1 V C 0.641 176.449 176.094 -0.476 0.000 1.034 1 V CA 0.109 62.149 62.300 -0.434 0.000 1.115 1 V CB 0.351 31.680 31.823 -0.823 0.000 0.934 1 V HN 0.784 nan 8.190 nan 0.000 0.485 2 N N 4.003 122.462 118.700 -0.403 0.000 3.050 2 N HA 0.084 4.823 4.740 -0.001 0.000 0.289 2 N C 0.675 176.022 175.510 -0.272 0.000 1.209 2 N CA 0.026 52.932 53.050 -0.240 0.000 1.154 2 N CB -0.152 38.254 38.487 -0.136 0.000 1.444 2 N HN 0.734 nan 8.380 nan 0.000 0.529 3 W N 1.582 122.858 121.300 -0.041 0.000 2.392 3 W HA -0.081 4.578 4.660 -0.001 0.000 0.279 3 W C 2.150 178.636 176.519 -0.055 0.000 1.225 3 W CA 0.599 57.912 57.345 -0.053 0.000 1.233 3 W CB 0.011 29.462 29.460 -0.015 0.000 1.122 3 W HN 0.501 nan 8.180 nan 0.000 0.561 4 A N 0.642 123.560 122.820 0.164 0.000 1.902 4 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 4 A C 2.076 179.698 177.584 0.063 0.000 1.181 4 A CA 2.284 54.390 52.037 0.115 0.000 0.623 4 A CB -1.171 17.884 19.000 0.091 0.000 0.818 4 A HN 0.207 nan 8.150 nan 0.000 0.443 5 A N -0.708 122.088 122.820 -0.041 0.000 1.929 5 A HA 0.082 4.401 4.320 -0.001 0.000 0.216 5 A C 2.214 179.613 177.584 -0.307 0.000 1.176 5 A CA 1.555 53.514 52.037 -0.131 0.000 0.628 5 A CB -0.829 18.075 19.000 -0.160 0.000 0.816 5 A HN 0.353 nan 8.150 nan 0.000 0.444 6 V N -0.323 119.352 119.914 -0.398 0.000 2.287 6 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 6 V C 2.577 178.704 176.094 0.056 0.000 1.053 6 V CA 2.097 64.262 62.300 -0.225 0.000 1.027 6 V CB -0.830 31.008 31.823 0.025 0.000 0.646 6 V HN 0.365 nan 8.190 nan 0.000 0.447 7 V N 0.152 120.138 119.914 0.119 0.000 2.343 7 V HA -0.269 3.850 4.120 -0.001 0.000 0.247 7 V C 2.316 178.566 176.094 0.259 0.000 1.051 7 V CA 2.204 64.604 62.300 0.166 0.000 1.036 7 V CB -0.734 31.192 31.823 0.173 0.000 0.654 7 V HN 0.568 nan 8.190 nan 0.000 0.451 8 D N 0.074 120.624 120.400 0.250 0.000 2.104 8 D HA -0.179 4.461 4.640 -0.001 0.000 0.194 8 D C 1.939 178.367 176.300 0.213 0.000 0.994 8 D CA 1.571 55.754 54.000 0.303 0.000 0.830 8 D CB -0.370 40.562 40.800 0.220 0.000 0.959 8 D HN 0.412 nan 8.370 nan 0.000 0.452 9 D N -0.328 120.172 120.400 0.168 0.000 2.144 9 D HA -0.129 4.511 4.640 -0.001 0.000 0.199 9 D C 1.849 178.212 176.300 0.105 0.000 0.984 9 D CA 0.234 54.325 54.000 0.151 0.000 0.834 9 D CB -0.423 40.516 40.800 0.232 0.000 0.955 9 D HN 0.179 nan 8.370 nan 0.000 0.465 10 F N 1.013 120.930 119.950 -0.055 0.000 2.065 10 F HA -0.303 4.223 4.527 -0.002 0.000 0.298 10 F C 2.024 177.660 175.800 -0.274 0.000 1.112 10 F CA 1.460 59.342 58.000 -0.197 0.000 1.212 10 F CB -0.742 38.058 39.000 -0.333 0.000 0.975 10 F HN -0.071 nan 8.300 nan 0.000 0.476 11 Y N 0.800 120.887 120.300 -0.354 0.000 2.293 11 Y HA -0.194 4.355 4.550 -0.001 0.000 0.291 11 Y C 2.631 178.286 175.900 -0.407 0.000 1.137 11 Y CA 1.469 59.205 58.100 -0.608 0.000 1.202 11 Y CB -1.017 37.383 38.460 -0.101 0.000 0.990 11 Y HN 0.168 nan 8.280 nan 0.000 0.537 12 Q N 0.352 120.136 119.800 -0.025 0.000 2.061 12 Q HA -0.184 4.156 4.340 -0.001 0.000 0.204 12 Q C 2.051 178.014 176.000 -0.061 0.000 0.984 12 Q CA 1.399 57.203 55.803 0.002 0.000 0.846 12 Q CB -0.355 28.395 28.738 0.021 0.000 0.902 12 Q HN 0.513 nan 8.270 nan 0.000 0.421 13 E N 0.622 120.751 120.200 -0.118 0.000 2.051 13 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 13 E C 2.165 178.658 176.600 -0.178 0.000 0.991 13 E CA 0.546 56.878 56.400 -0.114 0.000 0.799 13 E CB -0.347 29.309 29.700 -0.074 0.000 0.748 13 E HN 0.179 nan 8.360 nan 0.000 0.449 14 L N 0.134 121.118 121.223 -0.398 0.000 2.017 14 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 14 L C 2.112 178.878 176.870 -0.173 0.000 1.073 14 L CA 1.595 56.193 54.840 -0.404 0.000 0.745 14 L CB -0.432 41.068 42.059 -0.932 0.000 0.894 14 L HN -0.036 nan 8.230 nan 0.000 0.432 15 F N -0.348 119.595 119.950 -0.010 0.000 2.512 15 F HA 0.019 4.545 4.527 -0.001 0.000 0.296 15 F C 2.255 178.025 175.800 -0.050 0.000 1.110 15 F CA 0.540 58.549 58.000 0.014 0.000 1.446 15 F CB -0.798 38.238 39.000 0.060 0.000 1.092 15 F HN 0.055 nan 8.300 nan 0.000 0.554 16 K N 0.184 120.628 120.400 0.072 0.000 2.057 16 K HA -0.049 4.270 4.320 -0.001 0.000 0.206 16 K C 2.278 178.815 176.600 -0.104 0.000 1.050 16 K CA 1.296 57.577 56.287 -0.010 0.000 0.935 16 K CB -0.357 32.126 32.500 -0.028 0.000 0.715 16 K HN 0.195 nan 8.250 nan 0.000 0.439 17 A N 0.686 123.390 122.820 -0.193 0.000 1.975 17 A HA -0.050 4.269 4.320 -0.001 0.000 0.215 17 A C 0.495 177.600 177.584 -0.800 0.000 1.170 17 A CA 0.780 52.540 52.037 -0.461 0.000 0.656 17 A CB -0.007 18.700 19.000 -0.489 0.000 0.821 17 A HN 0.263 nan 8.150 nan 0.000 0.449 18 H N -1.522 117.414 119.070 -0.223 0.000 2.429 18 H HA 0.211 4.766 4.556 -0.001 0.000 0.231 18 H C -2.349 172.861 175.328 -0.195 0.000 1.416 18 H CA -1.501 54.283 56.048 -0.439 0.000 1.443 18 H CB 0.595 29.601 29.762 -1.261 0.000 1.591 18 H HN 0.235 nan 8.280 nan 0.000 0.507 19 P HA -0.194 nan 4.420 nan 0.000 0.218 19 P C 1.787 179.144 177.300 0.096 0.000 1.148 19 P CA 1.170 64.315 63.100 0.075 0.000 0.822 19 P CB 0.427 32.136 31.700 0.015 0.000 0.784 20 E N -1.085 119.170 120.200 0.092 0.000 2.268 20 E HA -0.204 4.145 4.350 -0.001 0.000 0.195 20 E C 1.340 178.120 176.600 0.300 0.000 0.995 20 E CA 1.199 57.685 56.400 0.143 0.000 0.836 20 E CB -1.165 28.614 29.700 0.132 0.000 0.763 20 E HN 0.261 nan 8.360 nan 0.000 0.491 21 Y N 1.630 122.075 120.300 0.241 0.000 2.274 21 Y HA -0.106 4.444 4.550 -0.001 0.000 0.290 21 Y C 2.500 178.621 175.900 0.369 0.000 1.145 21 Y CA 0.984 59.285 58.100 0.335 0.000 1.203 21 Y CB -0.943 37.814 38.460 0.495 0.000 0.984 21 Y HN 0.214 nan 8.280 nan 0.000 0.533 22 Q N 0.278 120.238 119.800 0.266 0.000 2.224 22 Q HA -0.161 4.178 4.340 -0.001 0.000 0.203 22 Q C 1.447 177.402 176.000 -0.075 0.000 0.970 22 Q CA 1.012 56.659 55.803 -0.259 0.000 0.865 22 Q CB 0.018 28.356 28.738 -0.667 0.000 0.922 22 Q HN 0.378 nan 8.270 nan 0.000 0.445 23 N N 0.615 119.317 118.700 0.003 0.000 2.453 23 N HA -0.112 4.628 4.740 -0.001 0.000 0.183 23 N C 0.752 176.212 175.510 -0.084 0.000 1.041 23 N CA 0.949 53.975 53.050 -0.040 0.000 0.900 23 N CB 0.057 38.542 38.487 -0.003 0.000 0.961 23 N HN 0.268 nan 8.380 nan 0.000 0.443 24 K N -0.627 119.713 120.400 -0.100 0.000 2.487 24 K HA 0.088 4.407 4.320 -0.001 0.000 0.192 24 K C -0.122 176.177 176.600 -0.503 0.000 1.027 24 K CA 0.245 56.358 56.287 -0.290 0.000 1.054 24 K CB 0.202 32.491 32.500 -0.353 0.000 0.824 24 K HN 0.047 nan 8.250 nan 0.000 0.510 25 F N -1.222 118.491 119.950 -0.395 0.000 2.557 25 F HA 0.294 4.821 4.527 -0.001 0.000 0.336 25 F C 1.693 177.157 175.800 -0.560 0.000 1.058 25 F CA -0.938 56.686 58.000 -0.627 0.000 0.988 25 F CB 0.975 39.114 39.000 -1.435 0.000 1.275 25 F HN -0.157 nan 8.300 nan 0.000 0.488 26 G N 0.154 108.832 108.800 -0.203 0.000 2.598 26 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.215 26 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.215 26 G C 0.678 175.589 174.900 0.018 0.000 1.131 26 G CA 0.259 45.330 45.100 -0.048 0.000 0.785 26 G HN 0.531 nan 8.290 nan 0.000 0.539 27 F N -0.109 119.883 119.950 0.070 0.000 2.684 27 F HA 0.511 5.037 4.527 -0.001 0.000 0.298 27 F C 0.735 176.501 175.800 -0.056 0.000 1.120 27 F CA -1.851 56.149 58.000 -0.001 0.000 1.332 27 F CB -0.283 38.712 39.000 -0.008 0.000 0.986 27 F HN -0.175 nan 8.300 nan 0.000 0.524 28 K N 1.673 121.980 120.400 -0.155 0.000 2.530 28 K HA 0.235 4.554 4.320 -0.001 0.000 0.280 28 K C 1.401 177.977 176.600 -0.040 0.000 1.004 28 K CA 1.388 57.604 56.287 -0.117 0.000 1.071 28 K CB -0.067 32.372 32.500 -0.103 0.000 0.876 28 K HN 0.711 nan 8.250 nan 0.000 0.487 29 G N 2.020 110.793 108.800 -0.045 0.000 2.199 29 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.254 29 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.254 29 G C -0.037 174.855 174.900 -0.015 0.000 0.982 29 G CA 0.125 45.210 45.100 -0.026 0.000 0.632 29 G HN 0.553 nan 8.290 nan 0.000 0.529 30 V N 1.896 121.811 119.914 0.002 0.000 2.530 30 V HA 0.616 4.736 4.120 -0.001 0.000 0.282 30 V C 1.237 177.310 176.094 -0.035 0.000 1.048 30 V CA -0.191 62.108 62.300 -0.002 0.000 0.997 30 V CB 1.153 32.992 31.823 0.026 0.000 0.987 30 V HN 1.187 nan 8.190 nan 0.000 0.477 31 A N 5.078 127.875 122.820 -0.039 0.000 2.540 31 A HA 0.240 4.559 4.320 -0.001 0.000 0.239 31 A C 1.252 178.794 177.584 -0.070 0.000 1.061 31 A CA -0.120 51.890 52.037 -0.045 0.000 0.758 31 A CB -0.061 18.917 19.000 -0.037 0.000 0.991 31 A HN 0.926 nan 8.150 nan 0.000 0.502 32 L N 2.813 124.003 121.223 -0.055 0.000 2.081 32 L HA -0.193 4.146 4.340 -0.001 0.000 0.212 32 L C 2.561 179.372 176.870 -0.099 0.000 1.080 32 L CA 1.639 56.440 54.840 -0.065 0.000 0.754 32 L CB -0.614 41.442 42.059 -0.006 0.000 0.893 32 L HN 0.903 nan 8.230 nan 0.000 0.433 33 G N -0.918 107.840 108.800 -0.070 0.000 2.679 33 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.212 33 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.212 33 G C 1.468 176.318 174.900 -0.084 0.000 1.137 33 G CA 0.831 45.892 45.100 -0.066 0.000 0.787 33 G HN 0.524 nan 8.290 nan 0.000 0.534 34 S N -0.519 115.119 115.700 -0.105 0.000 2.539 34 S HA 0.255 4.724 4.470 -0.001 0.000 0.221 34 S C 1.923 176.419 174.600 -0.173 0.000 0.987 34 S CA -0.372 57.765 58.200 -0.105 0.000 0.929 34 S CB 0.053 63.213 63.200 -0.068 0.000 0.832 34 S HN 0.211 nan 8.310 nan 0.000 0.492 35 L N 1.409 122.448 121.223 -0.307 0.000 2.081 35 L HA -0.103 4.237 4.340 -0.001 0.000 0.212 35 L C 2.481 179.044 176.870 -0.511 0.000 1.080 35 L CA 1.383 55.865 54.840 -0.595 0.000 0.754 35 L CB -0.476 40.930 42.059 -1.088 0.000 0.893 35 L HN 0.329 nan 8.230 nan 0.000 0.433 36 K N -0.290 119.918 120.400 -0.321 0.000 2.362 36 K HA -0.073 4.246 4.320 -0.001 0.000 0.200 36 K C 1.684 178.288 176.600 0.005 0.000 1.046 36 K CA 1.015 57.265 56.287 -0.062 0.000 0.952 36 K CB -0.193 32.300 32.500 -0.012 0.000 0.753 36 K HN 0.391 nan 8.250 nan 0.000 0.466 37 G N 0.899 109.677 108.800 -0.036 0.000 3.189 37 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.225 37 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.225 37 G C 0.029 174.934 174.900 0.007 0.000 1.159 37 G CA -0.333 44.764 45.100 -0.005 0.000 0.763 37 G HN 0.120 nan 8.290 nan 0.000 0.549 38 N N 0.682 119.388 118.700 0.010 0.000 2.419 38 N HA 0.389 5.128 4.740 -0.001 0.000 0.277 38 N C 1.276 176.838 175.510 0.087 0.000 1.006 38 N CA 0.067 53.143 53.050 0.043 0.000 0.923 38 N CB 1.893 40.394 38.487 0.024 0.000 1.140 38 N HN -0.077 nan 8.380 nan 0.000 0.488 39 A N 4.020 126.888 122.820 0.080 0.000 1.902 39 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 39 A C 2.063 179.706 177.584 0.099 0.000 1.181 39 A CA 1.855 53.938 52.037 0.077 0.000 0.623 39 A CB -0.715 18.322 19.000 0.062 0.000 0.818 39 A HN 0.783 nan 8.150 nan 0.000 0.443 40 A N -1.380 121.532 122.820 0.152 0.000 1.902 40 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 40 A C 2.155 179.889 177.584 0.250 0.000 1.181 40 A CA 1.698 53.873 52.037 0.231 0.000 0.623 40 A CB -0.841 18.351 19.000 0.319 0.000 0.818 40 A HN 0.763 nan 8.150 nan 0.000 0.443 41 Y N 0.818 121.108 120.300 -0.016 0.000 2.181 41 Y HA -0.189 4.361 4.550 -0.001 0.000 0.288 41 Y C 2.222 177.991 175.900 -0.219 0.000 1.146 41 Y CA 2.230 60.037 58.100 -0.490 0.000 1.164 41 Y CB -0.229 37.730 38.460 -0.834 0.000 0.982 41 Y HN 0.266 nan 8.280 nan 0.000 0.515 42 K N -0.706 119.642 120.400 -0.086 0.000 2.063 42 K HA -0.172 4.147 4.320 -0.001 0.000 0.208 42 K C 2.016 178.542 176.600 -0.124 0.000 1.048 42 K CA 2.038 58.268 56.287 -0.095 0.000 0.928 42 K CB -0.446 32.072 32.500 0.031 0.000 0.713 42 K HN 0.295 nan 8.250 nan 0.000 0.442 43 T N 1.276 115.800 114.554 -0.050 0.000 2.708 43 T HA -0.126 4.223 4.350 -0.001 0.000 0.266 43 T C 1.871 176.558 174.700 -0.020 0.000 1.037 43 T CA 1.063 63.159 62.100 -0.007 0.000 1.146 43 T CB -0.068 68.825 68.868 0.042 0.000 0.865 43 T HN 0.167 nan 8.240 nan 0.000 0.435 44 Q N 0.830 120.603 119.800 -0.046 0.000 2.079 44 Q HA 0.081 4.420 4.340 -0.001 0.000 0.200 44 Q C 2.728 178.674 176.000 -0.090 0.000 0.974 44 Q CA 1.535 57.336 55.803 -0.004 0.000 0.840 44 Q CB -0.894 27.913 28.738 0.115 0.000 0.898 44 Q HN 0.561 nan 8.270 nan 0.000 0.430 45 A N 0.794 123.383 122.820 -0.385 0.000 1.908 45 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 45 A C 2.352 179.930 177.584 -0.010 0.000 1.181 45 A CA 1.900 53.806 52.037 -0.219 0.000 0.627 45 A CB -1.125 17.558 19.000 -0.529 0.000 0.818 45 A HN 0.456 nan 8.150 nan 0.000 0.445 46 G N -0.430 108.350 108.800 -0.035 0.000 2.422 46 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.218 46 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.218 46 G C 1.667 176.607 174.900 0.067 0.000 1.146 46 G CA 1.085 46.202 45.100 0.028 0.000 0.769 46 G HN 0.595 nan 8.290 nan 0.000 0.547 47 K N -0.103 120.345 120.400 0.080 0.000 2.097 47 K HA -0.031 4.288 4.320 -0.001 0.000 0.205 47 K C 2.744 179.443 176.600 0.165 0.000 1.050 47 K CA 1.438 57.797 56.287 0.119 0.000 0.938 47 K CB -0.238 32.337 32.500 0.125 0.000 0.718 47 K HN 0.205 nan 8.250 nan 0.000 0.442 48 T N 1.165 115.830 114.554 0.185 0.000 2.737 48 T HA -0.107 4.242 4.350 -0.001 0.000 0.265 48 T C 2.063 176.840 174.700 0.128 0.000 1.038 48 T CA 1.133 63.353 62.100 0.199 0.000 1.144 48 T CB -0.230 68.814 68.868 0.292 0.000 0.866 48 T HN -0.068 nan 8.240 nan 0.000 0.434 49 V N 2.301 122.281 119.914 0.109 0.000 2.287 49 V HA -0.220 3.899 4.120 -0.001 0.000 0.248 49 V C 2.406 178.524 176.094 0.040 0.000 1.053 49 V CA 1.908 64.253 62.300 0.074 0.000 1.027 49 V CB -0.655 31.234 31.823 0.110 0.000 0.646 49 V HN 0.427 nan 8.190 nan 0.000 0.447 50 D N -1.179 119.265 120.400 0.072 0.000 2.104 50 D HA -0.227 4.412 4.640 -0.001 0.000 0.194 50 D C 1.932 178.257 176.300 0.042 0.000 0.994 50 D CA 1.727 55.760 54.000 0.056 0.000 0.830 50 D CB -0.390 40.457 40.800 0.077 0.000 0.959 50 D HN 0.587 nan 8.370 nan 0.000 0.452 51 Y N 1.140 121.439 120.300 -0.001 0.000 2.165 51 Y HA -0.177 4.372 4.550 -0.001 0.000 0.286 51 Y C 2.289 178.165 175.900 -0.040 0.000 1.155 51 Y CA 1.278 59.378 58.100 -0.000 0.000 1.164 51 Y CB -0.293 38.180 38.460 0.021 0.000 0.978 51 Y HN -0.078 nan 8.280 nan 0.000 0.513 52 I N 0.193 120.726 120.570 -0.063 0.000 2.179 52 I HA -0.372 3.797 4.170 -0.001 0.000 0.242 52 I C 1.877 177.806 176.117 -0.313 0.000 1.088 52 I CA 2.009 63.142 61.300 -0.279 0.000 1.357 52 I CB -0.512 37.172 38.000 -0.527 0.000 1.051 52 I HN 0.318 nan 8.210 nan 0.000 0.409 53 N N 0.546 119.092 118.700 -0.257 0.000 2.166 53 N HA -0.140 4.599 4.740 -0.001 0.000 0.186 53 N C 1.924 177.351 175.510 -0.139 0.000 1.019 53 N CA 1.089 54.037 53.050 -0.169 0.000 0.856 53 N CB -0.152 38.298 38.487 -0.063 0.000 0.993 53 N HN 0.339 nan 8.380 nan 0.000 0.426 54 A N 0.238 122.957 122.820 -0.169 0.000 1.902 54 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 54 A C 1.927 179.374 177.584 -0.228 0.000 1.181 54 A CA 1.032 52.951 52.037 -0.198 0.000 0.623 54 A CB -1.004 17.853 19.000 -0.238 0.000 0.818 54 A HN 0.589 nan 8.150 nan 0.000 0.443 55 W N 0.720 121.742 121.300 -0.464 0.000 2.355 55 W HA -0.156 4.503 4.660 -0.002 0.000 0.309 55 W C 1.772 178.152 176.519 -0.233 0.000 1.206 55 W CA 1.974 59.094 57.345 -0.376 0.000 1.284 55 W CB -0.246 28.977 29.460 -0.395 0.000 1.145 55 W HN 0.299 nan 8.180 nan 0.000 0.502 56 I N 0.428 120.913 120.570 -0.142 0.000 2.226 56 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 56 I C 2.500 178.453 176.117 -0.273 0.000 1.100 56 I CA 1.628 62.787 61.300 -0.235 0.000 1.374 56 I CB -1.223 36.752 38.000 -0.043 0.000 1.057 56 I HN 0.187 nan 8.210 nan 0.000 0.413 57 G N -0.408 108.269 108.800 -0.206 0.000 2.744 57 G HA2 0.171 4.131 3.960 -0.001 0.000 0.211 57 G HA3 0.171 4.131 3.960 -0.001 0.000 0.211 57 G C 1.342 176.123 174.900 -0.199 0.000 1.143 57 G CA 0.604 45.606 45.100 -0.164 0.000 0.788 57 G HN 0.599 nan 8.290 nan 0.000 0.534 58 G N -0.473 108.153 108.800 -0.289 0.000 2.159 58 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.227 58 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.227 58 G C 1.098 175.878 174.900 -0.200 0.000 0.986 58 G CA 0.937 45.870 45.100 -0.277 0.000 0.651 58 G HN 1.408 nan 8.290 nan 0.000 0.523 59 S N -0.894 114.698 115.700 -0.179 0.000 2.578 59 S HA 0.721 5.191 4.470 -0.001 0.000 0.231 59 S C 1.103 175.634 174.600 -0.115 0.000 0.994 59 S CA 1.172 59.300 58.200 -0.120 0.000 0.956 59 S CB 0.707 63.851 63.200 -0.093 0.000 0.870 59 S HN 1.859 nan 8.310 nan 0.000 0.494 60 A N 1.772 124.495 122.820 -0.162 0.000 2.477 60 A HA 0.392 4.711 4.320 -0.001 0.000 0.246 60 A C 0.091 177.679 177.584 0.007 0.000 1.078 60 A CA -0.068 51.857 52.037 -0.187 0.000 0.770 60 A CB -0.032 18.772 19.000 -0.327 0.000 1.011 60 A HN 0.364 nan 8.150 nan 0.000 0.494 61 D N 2.391 122.858 120.400 0.113 0.000 2.557 61 D HA 0.489 5.128 4.640 -0.001 0.000 0.236 61 D C 1.038 177.444 176.300 0.175 0.000 1.154 61 D CA 0.381 54.450 54.000 0.116 0.000 0.985 61 D CB 0.365 41.218 40.800 0.089 0.000 1.010 61 D HN 0.467 nan 8.370 nan 0.000 0.516 62 A N 2.808 125.722 122.820 0.156 0.000 1.933 62 A HA -0.008 4.312 4.320 -0.001 0.000 0.218 62 A C 2.197 179.669 177.584 -0.186 0.000 1.175 62 A CA 1.594 53.705 52.037 0.124 0.000 0.628 62 A CB -0.531 18.610 19.000 0.235 0.000 0.814 62 A HN 0.546 nan 8.150 nan 0.000 0.444 63 A N -0.426 122.098 122.820 -0.493 0.000 1.883 63 A HA 0.081 4.400 4.320 -0.001 0.000 0.217 63 A C 2.415 179.842 177.584 -0.262 0.000 1.186 63 A CA 2.048 53.670 52.037 -0.692 0.000 0.624 63 A CB -1.389 17.261 19.000 -0.584 0.000 0.822 63 A HN 0.723 nan 8.150 nan 0.000 0.444 64 G N -0.596 108.125 108.800 -0.132 0.000 2.402 64 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.216 64 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.216 64 G C 1.489 176.374 174.900 -0.026 0.000 1.162 64 G CA 1.096 46.165 45.100 -0.053 0.000 0.777 64 G HN 0.417 nan 8.290 nan 0.000 0.539 65 L N 1.340 122.555 121.223 -0.014 0.000 2.017 65 L HA 0.134 4.473 4.340 -0.001 0.000 0.208 65 L C 3.149 180.044 176.870 0.041 0.000 1.073 65 L CA 2.043 56.880 54.840 -0.006 0.000 0.745 65 L CB -0.689 41.244 42.059 -0.210 0.000 0.894 65 L HN 0.246 nan 8.230 nan 0.000 0.432 66 A N -1.710 121.044 122.820 -0.110 0.000 1.883 66 A HA -0.282 4.037 4.320 -0.001 0.000 0.217 66 A C 2.544 180.112 177.584 -0.026 0.000 1.186 66 A CA 2.204 54.157 52.037 -0.139 0.000 0.624 66 A CB -1.279 17.640 19.000 -0.136 0.000 0.822 66 A HN 0.505 nan 8.150 nan 0.000 0.444 67 S N -0.881 114.797 115.700 -0.037 0.000 2.370 67 S HA -0.191 4.278 4.470 -0.001 0.000 0.226 67 S C 2.181 176.777 174.600 -0.008 0.000 1.033 67 S CA 1.591 59.778 58.200 -0.021 0.000 1.011 67 S CB -0.326 62.852 63.200 -0.037 0.000 0.852 67 S HN 0.607 nan 8.310 nan 0.000 0.457 68 R N -0.853 119.643 120.500 -0.006 0.000 2.092 68 R HA -0.031 4.308 4.340 -0.001 0.000 0.231 68 R C 2.224 178.465 176.300 -0.098 0.000 1.119 68 R CA 1.681 57.746 56.100 -0.057 0.000 0.970 68 R CB -0.404 29.848 30.300 -0.080 0.000 0.864 68 R HN 0.553 nan 8.270 nan 0.000 0.440 69 H N 0.314 119.376 119.070 -0.014 0.000 2.389 69 H HA -0.005 4.551 4.556 -0.001 0.000 0.299 69 H C 1.790 177.122 175.328 0.006 0.000 1.081 69 H CA 1.305 57.373 56.048 0.033 0.000 1.345 69 H CB 0.152 30.022 29.762 0.180 0.000 1.393 69 H HN 0.056 nan 8.280 nan 0.000 0.520 70 K N -0.195 120.262 120.400 0.094 0.000 2.152 70 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 70 K C 2.288 178.891 176.600 0.004 0.000 1.048 70 K CA 1.079 57.389 56.287 0.039 0.000 0.933 70 K CB -0.237 32.274 32.500 0.019 0.000 0.721 70 K HN 0.365 nan 8.250 nan 0.000 0.447 71 G N 0.945 109.735 108.800 -0.018 0.000 2.535 71 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.218 71 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.218 71 G C 1.235 176.095 174.900 -0.066 0.000 1.122 71 G CA 0.266 45.340 45.100 -0.043 0.000 0.769 71 G HN 0.108 nan 8.290 nan 0.000 0.549 72 R N 0.231 120.686 120.500 -0.075 0.000 2.546 72 R HA 0.136 4.475 4.340 -0.001 0.000 0.320 72 R C 0.334 176.591 176.300 -0.072 0.000 1.021 72 R CA -0.550 55.486 56.100 -0.106 0.000 1.088 72 R CB -0.464 29.725 30.300 -0.184 0.000 1.278 72 R HN 0.211 nan 8.270 nan 0.000 0.557 73 N N 0.505 119.185 118.700 -0.034 0.000 2.727 73 N HA -0.149 4.590 4.740 -0.001 0.000 0.249 73 N C -0.730 174.774 175.510 -0.010 0.000 1.048 73 N CA 0.756 53.797 53.050 -0.015 0.000 0.714 73 N CB -1.296 37.179 38.487 -0.020 0.000 0.959 73 N HN -0.005 nan 8.380 nan 0.000 0.544 74 V N -0.420 119.508 119.914 0.023 0.000 2.398 74 V HA 0.811 4.930 4.120 -0.001 0.000 0.286 74 V C 1.163 177.343 176.094 0.143 0.000 1.026 74 V CA -0.047 62.284 62.300 0.052 0.000 0.868 74 V CB 1.807 33.702 31.823 0.119 0.000 0.982 74 V HN 0.403 nan 8.190 nan 0.000 0.443 75 G N 2.377 111.247 108.800 0.117 0.000 3.243 75 G HA2 0.452 4.412 3.960 -0.001 0.000 0.248 75 G HA3 0.452 4.412 3.960 -0.001 0.000 0.248 75 G C 0.982 175.991 174.900 0.182 0.000 1.267 75 G CA 0.368 45.545 45.100 0.128 0.000 0.906 75 G HN 0.682 nan 8.290 nan 0.000 0.592 76 S N -0.398 115.374 115.700 0.120 0.000 2.382 76 S HA -0.028 4.442 4.470 -0.001 0.000 0.228 76 S C 2.526 177.262 174.600 0.226 0.000 1.027 76 S CA 1.868 60.151 58.200 0.138 0.000 0.991 76 S CB -0.641 62.646 63.200 0.145 0.000 0.823 76 S HN 1.116 nan 8.310 nan 0.000 0.469 77 A N 2.087 125.017 122.820 0.183 0.000 1.883 77 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 77 A C 2.144 179.802 177.584 0.123 0.000 1.186 77 A CA 1.795 53.933 52.037 0.169 0.000 0.624 77 A CB -0.873 18.194 19.000 0.112 0.000 0.822 77 A HN 0.556 nan 8.150 nan 0.000 0.444 78 E N -0.875 119.346 120.200 0.035 0.000 2.077 78 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 78 E C 1.577 178.078 176.600 -0.165 0.000 0.989 78 E CA 1.335 57.649 56.400 -0.144 0.000 0.800 78 E CB -0.381 29.061 29.700 -0.430 0.000 0.746 78 E HN 0.678 nan 8.360 nan 0.000 0.452 79 F N 0.133 120.020 119.950 -0.106 0.000 2.234 79 F HA -0.140 4.386 4.527 -0.002 0.000 0.299 79 F C 2.333 178.044 175.800 -0.149 0.000 1.087 79 F CA 1.177 59.083 58.000 -0.156 0.000 1.340 79 F CB -0.111 38.741 39.000 -0.247 0.000 1.031 79 F HN 0.173 nan 8.300 nan 0.000 0.500 80 H N 0.045 119.188 119.070 0.123 0.000 2.353 80 H HA -0.128 4.428 4.556 -0.001 0.000 0.300 80 H C 1.817 177.179 175.328 0.056 0.000 1.090 80 H CA 1.837 57.927 56.048 0.071 0.000 1.327 80 H CB -0.799 28.995 29.762 0.054 0.000 1.383 80 H HN 0.403 nan 8.280 nan 0.000 0.508 81 N N 0.412 119.200 118.700 0.147 0.000 2.166 81 N HA -0.120 4.619 4.740 -0.001 0.000 0.186 81 N C 2.136 177.714 175.510 0.112 0.000 1.019 81 N CA 0.808 53.923 53.050 0.109 0.000 0.856 81 N CB -0.009 38.444 38.487 -0.056 0.000 0.993 81 N HN 0.234 nan 8.380 nan 0.000 0.426 82 A N 1.643 124.500 122.820 0.061 0.000 1.902 82 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 82 A C 2.069 179.744 177.584 0.152 0.000 1.181 82 A CA 1.224 53.341 52.037 0.134 0.000 0.623 82 A CB -0.440 18.541 19.000 -0.031 0.000 0.818 82 A HN 0.177 nan 8.150 nan 0.000 0.443 83 K N -0.314 120.125 120.400 0.065 0.000 2.044 83 K HA -0.200 4.120 4.320 -0.001 0.000 0.210 83 K C 2.185 178.820 176.600 0.059 0.000 1.049 83 K CA 1.479 57.782 56.287 0.027 0.000 0.927 83 K CB -0.347 32.166 32.500 0.022 0.000 0.713 83 K HN 0.405 nan 8.250 nan 0.000 0.443 84 A N 0.538 123.413 122.820 0.091 0.000 1.902 84 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 84 A C 2.434 180.078 177.584 0.100 0.000 1.181 84 A CA 1.771 53.861 52.037 0.088 0.000 0.623 84 A CB -0.952 18.105 19.000 0.096 0.000 0.818 84 A HN 0.577 nan 8.150 nan 0.000 0.443 85 C N -1.445 117.937 119.300 0.137 0.000 2.440 85 C HA -0.013 4.446 4.460 -0.001 0.000 0.278 85 C C 2.501 177.640 174.990 0.248 0.000 1.295 85 C CA 1.025 60.132 59.018 0.148 0.000 1.738 85 C CB -1.351 26.433 27.740 0.073 0.000 1.987 85 C HN 0.651 nan 8.230 nan 0.000 0.492 86 L N 1.681 123.072 121.223 0.279 0.000 2.156 86 L HA 0.062 4.401 4.340 -0.001 0.000 0.208 86 L C 2.544 179.458 176.870 0.073 0.000 1.095 86 L CA 2.036 56.948 54.840 0.120 0.000 0.770 86 L CB -0.860 41.060 42.059 -0.232 0.000 0.914 86 L HN 0.251 nan 8.230 nan 0.000 0.439 87 A N -0.576 122.280 122.820 0.061 0.000 1.902 87 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 87 A C 2.314 179.943 177.584 0.075 0.000 1.181 87 A CA 1.826 53.896 52.037 0.055 0.000 0.623 87 A CB -0.450 18.573 19.000 0.038 0.000 0.818 87 A HN 0.468 nan 8.150 nan 0.000 0.443 88 K N -0.296 120.153 120.400 0.081 0.000 2.009 88 K HA -0.127 4.192 4.320 -0.001 0.000 0.210 88 K C 2.348 179.011 176.600 0.105 0.000 1.049 88 K CA 1.289 57.622 56.287 0.078 0.000 0.929 88 K CB -0.386 32.154 32.500 0.066 0.000 0.714 88 K HN 0.438 nan 8.250 nan 0.000 0.440 89 A N 1.099 124.006 122.820 0.144 0.000 1.902 89 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 89 A C 2.465 180.185 177.584 0.226 0.000 1.181 89 A CA 1.610 53.767 52.037 0.199 0.000 0.623 89 A CB -1.007 18.123 19.000 0.216 0.000 0.818 89 A HN 0.431 nan 8.150 nan 0.000 0.443 90 C N -1.475 117.928 119.300 0.172 0.000 2.453 90 C HA -0.053 4.406 4.460 -0.001 0.000 0.277 90 C C 3.299 178.367 174.990 0.130 0.000 1.262 90 C CA 1.375 60.495 59.018 0.169 0.000 1.718 90 C CB -1.077 26.767 27.740 0.173 0.000 2.031 90 C HN 0.679 nan 8.230 nan 0.000 0.480 91 S N 0.660 116.419 115.700 0.098 0.000 2.383 91 S HA -0.138 4.331 4.470 -0.001 0.000 0.229 91 S C 1.967 176.588 174.600 0.035 0.000 1.030 91 S CA 1.569 59.805 58.200 0.060 0.000 1.002 91 S CB -0.323 62.905 63.200 0.047 0.000 0.829 91 S HN 0.611 nan 8.310 nan 0.000 0.467 92 A N 0.011 122.858 122.820 0.044 0.000 2.070 92 A HA -0.066 4.253 4.320 -0.001 0.000 0.220 92 A C 1.693 179.148 177.584 -0.214 0.000 1.159 92 A CA 1.242 53.247 52.037 -0.054 0.000 0.656 92 A CB -0.573 18.414 19.000 -0.022 0.000 0.800 92 A HN 0.772 nan 8.150 nan 0.000 0.453 93 H N -1.741 117.317 119.070 -0.019 0.000 2.672 93 H HA 0.251 4.806 4.556 -0.001 0.000 0.277 93 H C 1.424 176.707 175.328 -0.075 0.000 1.074 93 H CA 0.372 56.387 56.048 -0.055 0.000 1.173 93 H CB 0.284 29.997 29.762 -0.082 0.000 1.558 93 H HN 0.582 nan 8.280 nan 0.000 0.539 94 G N 1.743 110.556 108.800 0.021 0.000 2.305 94 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.287 94 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.287 94 G C 0.298 175.190 174.900 -0.013 0.000 1.036 94 G CA 0.447 45.548 45.100 0.002 0.000 0.887 94 G HN 0.616 nan 8.290 nan 0.000 0.505 95 A N -0.106 122.709 122.820 -0.009 0.000 2.295 95 A HA 0.882 5.201 4.320 -0.001 0.000 0.318 95 A C -1.524 176.109 177.584 0.082 0.000 1.134 95 A CA -1.467 50.527 52.037 -0.072 0.000 0.827 95 A CB 0.878 19.728 19.000 -0.250 0.000 1.136 95 A HN 0.186 nan 8.150 nan 0.000 0.493 96 P HA 0.098 nan 4.420 nan 0.000 0.265 96 P C -0.592 176.872 177.300 0.273 0.000 1.187 96 P CA 0.180 63.421 63.100 0.236 0.000 0.766 96 P CB 0.290 32.179 31.700 0.316 0.000 0.820 97 D N 1.250 121.764 120.400 0.190 0.000 2.414 97 D HA 0.066 4.705 4.640 -0.001 0.000 0.242 97 D C 0.388 176.756 176.300 0.113 0.000 1.129 97 D CA 0.071 54.153 54.000 0.137 0.000 0.885 97 D CB 0.314 41.169 40.800 0.092 0.000 1.198 97 D HN 0.248 nan 8.370 nan 0.000 0.437 98 L N 3.178 124.396 121.223 -0.009 0.000 2.818 98 L HA 0.301 4.640 4.340 -0.001 0.000 0.243 98 L C 2.096 178.780 176.870 -0.310 0.000 1.185 98 L CA -0.268 54.442 54.840 -0.215 0.000 0.988 98 L CB 0.368 42.244 42.059 -0.305 0.000 1.292 98 L HN 0.666 nan 8.230 nan 0.000 0.519 99 G N -0.568 108.119 108.800 -0.190 0.000 2.442 99 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.219 99 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.219 99 G C 1.161 175.884 174.900 -0.294 0.000 1.141 99 G CA 0.841 45.801 45.100 -0.234 0.000 0.763 99 G HN 0.446 nan 8.290 nan 0.000 0.554 100 H N 0.439 119.408 119.070 -0.168 0.000 2.423 100 H HA 0.202 4.757 4.556 -0.001 0.000 0.297 100 H C 2.831 177.990 175.328 -0.282 0.000 1.075 100 H CA 1.097 57.097 56.048 -0.080 0.000 1.342 100 H CB 0.037 29.913 29.762 0.191 0.000 1.395 100 H HN 0.415 nan 8.280 nan 0.000 0.530 101 A N 1.032 123.360 122.820 -0.822 0.000 1.877 101 A HA -0.143 4.177 4.320 -0.001 0.000 0.216 101 A C 2.060 179.360 177.584 -0.473 0.000 1.186 101 A CA 1.471 52.776 52.037 -1.220 0.000 0.620 101 A CB -0.342 17.605 19.000 -1.755 0.000 0.822 101 A HN 0.246 nan 8.150 nan 0.000 0.443 102 I N 0.669 121.020 120.570 -0.365 0.000 2.252 102 I HA -0.176 3.993 4.170 -0.001 0.000 0.245 102 I C 1.700 177.703 176.117 -0.191 0.000 1.102 102 I CA 1.381 62.553 61.300 -0.214 0.000 1.385 102 I CB -1.694 36.216 38.000 -0.149 0.000 1.064 102 I HN 0.259 nan 8.210 nan 0.000 0.414 103 D N 1.136 121.439 120.400 -0.160 0.000 2.149 103 D HA -0.186 4.453 4.640 -0.001 0.000 0.198 103 D C 1.779 178.033 176.300 -0.077 0.000 0.990 103 D CA 1.204 55.140 54.000 -0.106 0.000 0.839 103 D CB -0.221 40.547 40.800 -0.053 0.000 0.948 103 D HN 0.285 nan 8.370 nan 0.000 0.460 104 D N 0.119 120.505 120.400 -0.024 0.000 2.117 104 D HA -0.087 4.552 4.640 -0.001 0.000 0.197 104 D C 2.273 178.591 176.300 0.030 0.000 0.987 104 D CA 0.446 54.476 54.000 0.051 0.000 0.829 104 D CB -0.229 40.689 40.800 0.197 0.000 0.961 104 D HN 0.272 nan 8.370 nan 0.000 0.460 105 I N 0.333 120.860 120.570 -0.072 0.000 2.252 105 I HA -0.214 3.955 4.170 -0.001 0.000 0.245 105 I C 2.379 178.337 176.117 -0.266 0.000 1.102 105 I CA 0.550 61.733 61.300 -0.194 0.000 1.385 105 I CB -0.122 37.570 38.000 -0.513 0.000 1.064 105 I HN -0.031 nan 8.210 nan 0.000 0.414 106 L N 0.532 121.582 121.223 -0.290 0.000 2.127 106 L HA -0.218 4.121 4.340 -0.001 0.000 0.211 106 L C 2.694 179.460 176.870 -0.174 0.000 1.089 106 L CA 1.617 56.304 54.840 -0.256 0.000 0.757 106 L CB -0.584 41.315 42.059 -0.267 0.000 0.899 106 L HN 0.397 nan 8.230 nan 0.000 0.434 107 S N -1.786 113.799 115.700 -0.192 0.000 2.507 107 S HA -0.180 4.289 4.470 -0.001 0.000 0.235 107 S C 1.266 175.624 174.600 -0.404 0.000 0.988 107 S CA 0.872 58.908 58.200 -0.275 0.000 0.944 107 S CB -0.523 62.486 63.200 -0.318 0.000 0.762 107 S HN 0.579 nan 8.310 nan 0.000 0.526 108 H N -0.212 118.801 119.070 -0.094 0.000 2.594 108 H HA 0.544 5.099 4.556 -0.001 0.000 0.279 108 H C 0.205 175.473 175.328 -0.099 0.000 1.042 108 H CA -0.360 55.638 56.048 -0.083 0.000 1.177 108 H CB 0.265 29.977 29.762 -0.083 0.000 1.524 108 H HN 0.286 nan 8.280 nan 0.000 0.537 109 L N 0.000 121.196 121.223 -0.045 0.000 2.949 109 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 109 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 109 L CB 0.000 41.989 42.059 -0.116 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502