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 1bvi_1_C DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 c N 2.513 121.106 118.600 -0.011 0.000 2.328 2 c HA 0.405 4.975 4.570 -0.000 0.000 0.446 2 c C 0.899 174.969 174.090 -0.033 0.000 1.090 2 c CA -0.417 55.907 56.329 -0.007 0.000 1.510 2 c CB -1.760 40.740 42.510 -0.018 0.000 1.543 2 c HN 0.530 nan 8.230 nan 0.000 0.533 3 D N 0.862 121.241 120.400 -0.036 0.000 2.144 3 D HA -0.062 4.578 4.640 -0.000 0.000 0.199 3 D C -0.157 175.880 176.300 -0.438 0.000 0.984 3 D CA 1.671 55.541 54.000 -0.217 0.000 0.834 3 D CB 0.203 40.899 40.800 -0.173 0.000 0.955 3 D HN 0.573 nan 8.370 nan 0.000 0.465 4 Y N -0.766 119.580 120.300 0.077 0.000 2.457 4 Y HA 0.325 4.875 4.550 -0.000 0.000 0.343 4 Y C -0.216 175.750 175.900 0.109 0.000 0.994 4 Y CA -0.770 57.385 58.100 0.092 0.000 1.031 4 Y CB 2.338 40.866 38.460 0.114 0.000 1.246 4 Y HN -0.426 nan 8.280 nan 0.000 0.449 5 T N 2.635 117.314 114.554 0.208 0.000 2.815 5 T HA 0.350 4.700 4.350 -0.000 0.000 0.289 5 T C -1.009 173.773 174.700 0.137 0.000 1.000 5 T CA -0.468 61.703 62.100 0.117 0.000 0.958 5 T CB 0.067 68.964 68.868 0.048 0.000 0.944 5 T HN 0.651 nan 8.240 nan 0.000 0.442 6 c N 4.124 122.812 118.600 0.146 0.000 2.206 6 c HA 0.760 5.330 4.570 -0.000 0.000 0.324 6 c C 1.686 175.828 174.090 0.086 0.000 1.120 6 c CA -0.095 56.323 56.329 0.148 0.000 1.546 6 c CB -1.001 41.658 42.510 0.249 0.000 2.023 6 c HN 1.279 nan 8.230 nan 0.000 0.448 7 G N 3.968 112.808 108.800 0.068 0.000 2.595 7 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.297 7 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.297 7 G C 1.121 176.031 174.900 0.018 0.000 1.181 7 G CA 0.930 46.057 45.100 0.045 0.000 0.963 7 G HN 1.256 nan 8.290 nan 0.000 0.541 8 S N 0.605 116.305 115.700 -0.001 0.000 2.539 8 S HA 0.287 4.757 4.470 -0.000 0.000 0.221 8 S C 0.499 175.055 174.600 -0.073 0.000 0.987 8 S CA 0.599 58.783 58.200 -0.026 0.000 0.929 8 S CB 0.195 63.383 63.200 -0.019 0.000 0.832 8 S HN 0.606 nan 8.310 nan 0.000 0.492 9 N N 2.289 120.927 118.700 -0.105 0.000 2.430 9 N HA 0.225 4.965 4.740 -0.000 0.000 0.265 9 N C -0.852 174.422 175.510 -0.395 0.000 1.100 9 N CA -0.197 52.685 53.050 -0.281 0.000 0.961 9 N CB 1.174 39.469 38.487 -0.320 0.000 1.075 9 N HN 0.396 nan 8.380 nan 0.000 0.478 10 c N 5.322 123.682 118.600 -0.400 0.000 2.285 10 c HA 0.517 5.087 4.570 -0.000 0.000 0.335 10 c C -0.926 172.942 174.090 -0.370 0.000 1.267 10 c CA -0.566 55.602 56.329 -0.269 0.000 1.762 10 c CB -1.784 40.646 42.510 -0.133 0.000 2.365 10 c HN 0.548 nan 8.230 nan 0.000 0.527 11 Y N 3.934 124.283 120.300 0.081 0.000 2.446 11 Y HA 0.551 5.100 4.550 -0.000 0.000 0.345 11 Y C 0.755 176.733 175.900 0.130 0.000 0.984 11 Y CA -0.387 57.773 58.100 0.100 0.000 1.058 11 Y CB 1.876 40.402 38.460 0.110 0.000 1.220 11 Y HN 0.788 nan 8.280 nan 0.000 0.455 12 S N -0.294 115.570 115.700 0.273 0.000 2.713 12 S HA 0.328 4.798 4.470 -0.000 0.000 0.283 12 S C 0.818 175.549 174.600 0.218 0.000 1.161 12 S CA -0.411 57.900 58.200 0.185 0.000 0.999 12 S CB 1.498 64.765 63.200 0.112 0.000 1.039 12 S HN 0.599 nan 8.310 nan 0.000 0.548 13 S N 1.163 116.964 115.700 0.168 0.000 2.382 13 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 13 S C 2.056 176.717 174.600 0.102 0.000 1.027 13 S CA 1.554 59.855 58.200 0.169 0.000 0.991 13 S CB -0.682 62.583 63.200 0.109 0.000 0.823 13 S HN 0.729 nan 8.310 nan 0.000 0.469 14 S N 1.558 117.306 115.700 0.080 0.000 2.382 14 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 14 S C 1.518 176.152 174.600 0.057 0.000 1.027 14 S CA 1.068 59.300 58.200 0.054 0.000 0.991 14 S CB -0.411 62.818 63.200 0.047 0.000 0.823 14 S HN 0.472 nan 8.310 nan 0.000 0.469 15 D N 1.220 121.674 120.400 0.090 0.000 2.097 15 D HA -0.061 4.578 4.640 -0.000 0.000 0.195 15 D C 2.094 178.405 176.300 0.017 0.000 0.989 15 D CA 0.883 54.938 54.000 0.093 0.000 0.827 15 D CB -0.535 40.389 40.800 0.205 0.000 0.966 15 D HN 0.205 nan 8.370 nan 0.000 0.456 16 V N 0.612 120.522 119.914 -0.006 0.000 2.343 16 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 16 V C 2.607 178.662 176.094 -0.066 0.000 1.051 16 V CA 1.680 63.918 62.300 -0.103 0.000 1.036 16 V CB -0.522 31.205 31.823 -0.159 0.000 0.654 16 V HN 0.158 nan 8.190 nan 0.000 0.451 17 S N -0.552 115.132 115.700 -0.028 0.000 2.368 17 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 17 S C 2.103 176.675 174.600 -0.047 0.000 1.030 17 S CA 2.200 60.374 58.200 -0.042 0.000 0.999 17 S CB -0.323 62.864 63.200 -0.022 0.000 0.844 17 S HN 0.726 nan 8.310 nan 0.000 0.459 18 T N 1.843 116.389 114.554 -0.014 0.000 2.777 18 T HA 0.039 4.389 4.350 -0.000 0.000 0.266 18 T C 2.050 176.760 174.700 0.017 0.000 1.040 18 T CA 1.200 63.300 62.100 0.000 0.000 1.141 18 T CB -0.569 68.317 68.868 0.030 0.000 0.868 18 T HN 0.475 nan 8.240 nan 0.000 0.444 19 A N 1.330 124.178 122.820 0.047 0.000 1.877 19 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 19 A C 2.296 179.914 177.584 0.057 0.000 1.186 19 A CA 1.862 54.001 52.037 0.170 0.000 0.620 19 A CB -0.790 18.294 19.000 0.140 0.000 0.822 19 A HN 0.553 nan 8.150 nan 0.000 0.443 20 Q N -0.518 119.244 119.800 -0.063 0.000 2.084 20 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 20 Q C 2.179 177.932 176.000 -0.412 0.000 0.978 20 Q CA 1.649 57.309 55.803 -0.238 0.000 0.844 20 Q CB -0.353 28.271 28.738 -0.191 0.000 0.898 20 Q HN 0.596 nan 8.270 nan 0.000 0.426 21 A N 0.777 123.442 122.820 -0.258 0.000 1.902 21 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 21 A C 2.277 179.700 177.584 -0.269 0.000 1.181 21 A CA 1.781 53.683 52.037 -0.226 0.000 0.623 21 A CB -0.980 17.940 19.000 -0.133 0.000 0.818 21 A HN 0.569 nan 8.150 nan 0.000 0.443 22 A N -0.606 122.049 122.820 -0.274 0.000 1.898 22 A HA 0.162 4.482 4.320 -0.000 0.000 0.216 22 A C 2.414 179.545 177.584 -0.754 0.000 1.181 22 A CA 1.885 53.733 52.037 -0.315 0.000 0.620 22 A CB -1.349 17.618 19.000 -0.056 0.000 0.819 22 A HN 0.710 nan 8.150 nan 0.000 0.442 23 G N -1.896 106.114 108.800 -1.317 0.000 2.402 23 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 23 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 23 G C 1.567 175.968 174.900 -0.832 0.000 1.162 23 G CA 1.210 45.261 45.100 -1.748 0.000 0.777 23 G HN 0.546 nan 8.290 nan 0.000 0.539 24 Y N 1.533 121.226 120.300 -1.012 0.000 2.224 24 Y HA -0.085 4.465 4.550 -0.000 0.000 0.289 24 Y C 2.748 178.423 175.900 -0.375 0.000 1.146 24 Y CA 2.030 59.662 58.100 -0.780 0.000 1.182 24 Y CB -0.056 37.918 38.460 -0.810 0.000 0.983 24 Y HN 0.166 nan 8.280 nan 0.000 0.524 25 K N 0.632 120.823 120.400 -0.349 0.000 2.063 25 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 25 K C 1.923 178.344 176.600 -0.300 0.000 1.048 25 K CA 1.912 58.035 56.287 -0.274 0.000 0.928 25 K CB -0.747 31.645 32.500 -0.180 0.000 0.713 25 K HN 0.479 nan 8.250 nan 0.000 0.442 26 L N -0.514 120.529 121.223 -0.301 0.000 2.056 26 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 26 L C 2.513 179.270 176.870 -0.189 0.000 1.078 26 L CA 1.689 56.413 54.840 -0.193 0.000 0.749 26 L CB -0.647 41.331 42.059 -0.135 0.000 0.901 26 L HN 0.394 nan 8.230 nan 0.000 0.433 27 H N 0.344 119.213 119.070 -0.335 0.000 2.319 27 H HA -0.248 4.308 4.556 -0.000 0.000 0.299 27 H C 2.186 177.265 175.328 -0.414 0.000 1.092 27 H CA 2.183 58.015 56.048 -0.360 0.000 1.302 27 H CB 0.028 29.540 29.762 -0.418 0.000 1.373 27 H HN 0.316 nan 8.280 nan 0.000 0.497 28 E N -0.465 119.302 120.200 -0.723 0.000 2.118 28 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 28 E C 1.080 177.451 176.600 -0.383 0.000 0.992 28 E CA 1.517 57.543 56.400 -0.623 0.000 0.804 28 E CB 0.010 29.365 29.700 -0.574 0.000 0.741 28 E HN 0.575 nan 8.360 nan 0.000 0.458 29 D N -1.137 119.085 120.400 -0.296 0.000 2.323 29 D HA 0.042 4.682 4.640 -0.000 0.000 0.209 29 D C 1.097 177.298 176.300 -0.165 0.000 0.973 29 D CA 1.058 54.946 54.000 -0.187 0.000 0.874 29 D CB 0.514 41.234 40.800 -0.134 0.000 0.930 29 D HN 0.394 nan 8.370 nan 0.000 0.521 30 G N 1.195 109.871 108.800 -0.206 0.000 2.132 30 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.228 30 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.228 30 G C 0.003 174.870 174.900 -0.055 0.000 1.000 30 G CA -0.064 44.951 45.100 -0.142 0.000 0.693 30 G HN 0.347 nan 8.290 nan 0.000 0.515 31 E N -0.019 120.158 120.200 -0.039 0.000 2.232 31 E HA 0.731 5.081 4.350 -0.000 0.000 0.264 31 E C 0.390 177.043 176.600 0.088 0.000 0.973 31 E CA -0.104 56.308 56.400 0.021 0.000 0.849 31 E CB 1.618 31.326 29.700 0.013 0.000 1.198 31 E HN 0.438 nan 8.360 nan 0.000 0.407 32 T N -2.429 112.205 114.554 0.132 0.000 2.864 32 T HA 0.694 5.044 4.350 -0.000 0.000 0.299 32 T C -0.640 174.202 174.700 0.238 0.000 1.166 32 T CA -0.897 61.338 62.100 0.225 0.000 1.007 32 T CB 1.276 70.263 68.868 0.198 0.000 1.219 32 T HN 0.371 nan 8.240 nan 0.000 0.506 33 V N -2.570 117.551 119.914 0.345 0.000 3.049 33 V HA 0.987 5.107 4.120 -0.000 0.000 0.309 33 V C 0.286 176.604 176.094 0.374 0.000 1.148 33 V CA -0.041 62.438 62.300 0.299 0.000 0.990 33 V CB 0.767 32.758 31.823 0.279 0.000 1.039 33 V HN 2.348 nan 8.190 nan 0.000 0.430 34 G N 2.367 111.322 108.800 0.259 0.000 2.730 34 G HA2 0.049 4.009 3.960 -0.000 0.000 0.686 34 G HA3 0.049 4.009 3.960 -0.000 0.000 0.686 34 G C 0.597 175.611 174.900 0.190 0.000 1.343 34 G CA 0.390 45.673 45.100 0.304 0.000 0.826 34 G HN 2.429 nan 8.290 nan 0.000 0.582 35 S N -0.558 115.236 115.700 0.157 0.000 2.447 35 S HA -0.053 4.417 4.470 -0.000 0.000 0.233 35 S C 1.404 176.015 174.600 0.019 0.000 1.006 35 S CA 1.538 59.786 58.200 0.079 0.000 0.957 35 S CB -0.042 63.201 63.200 0.071 0.000 0.773 35 S HN 0.662 nan 8.310 nan 0.000 0.507 36 N N 1.259 119.947 118.700 -0.020 0.000 2.268 36 N HA 0.170 4.910 4.740 -0.000 0.000 0.204 36 N C -0.611 174.679 175.510 -0.368 0.000 1.124 36 N CA 0.408 53.312 53.050 -0.243 0.000 0.838 36 N CB 0.390 38.672 38.487 -0.341 0.000 0.994 36 N HN 0.309 nan 8.380 nan 0.000 0.489 37 S N 1.086 116.714 115.700 -0.121 0.000 3.436 37 S HA -0.210 4.260 4.470 -0.000 0.000 0.393 37 S C -0.513 174.138 174.600 0.086 0.000 0.914 37 S CA 0.402 58.613 58.200 0.019 0.000 1.317 37 S CB -1.759 61.456 63.200 0.024 0.000 0.920 37 S HN 0.337 nan 8.310 nan 0.000 0.564 38 Y N 1.583 122.104 120.300 0.368 0.000 2.299 38 Y HA 0.444 4.994 4.550 -0.000 0.000 0.326 38 Y C -1.513 174.748 175.900 0.601 0.000 1.164 38 Y CA -2.073 56.292 58.100 0.441 0.000 1.234 38 Y CB 0.537 39.145 38.460 0.246 0.000 1.219 38 Y HN 0.156 nan 8.280 nan 0.000 0.497 39 P HA 0.147 nan 4.420 nan 0.000 0.285 39 P C -1.262 176.289 177.300 0.419 0.000 1.259 39 P CA -0.147 63.324 63.100 0.619 0.000 0.794 39 P CB 1.059 33.061 31.700 0.504 0.000 0.940 40 H N -0.397 118.870 119.070 0.328 0.000 2.731 40 H HA 0.517 5.073 4.556 -0.000 0.000 0.368 40 H C -0.273 175.179 175.328 0.206 0.000 1.168 40 H CA -1.242 54.946 56.048 0.234 0.000 1.181 40 H CB 0.935 30.734 29.762 0.060 0.000 1.743 40 H HN 0.114 nan 8.280 nan 0.000 0.547 41 K N 1.062 121.640 120.400 0.296 0.000 2.489 41 K HA -0.029 4.291 4.320 -0.000 0.000 0.278 41 K C -1.233 175.396 176.600 0.048 0.000 1.000 41 K CA 0.301 56.546 56.287 -0.069 0.000 1.012 41 K CB 0.155 32.607 32.500 -0.081 0.000 0.903 41 K HN 0.583 nan 8.250 nan 0.000 0.485 42 Y N 3.684 123.835 120.300 -0.248 0.000 2.388 42 Y HA 0.184 4.734 4.550 -0.000 0.000 0.328 42 Y C 0.307 176.116 175.900 -0.152 0.000 0.963 42 Y CA -0.726 57.266 58.100 -0.180 0.000 1.240 42 Y CB 0.552 38.873 38.460 -0.232 0.000 1.118 42 Y HN 0.581 nan 8.280 nan 0.000 0.484 43 N N 3.716 121.997 118.700 -0.699 0.000 2.515 43 N HA -0.114 4.626 4.740 -0.000 0.000 0.185 43 N C -0.006 175.187 175.510 -0.528 0.000 1.109 43 N CA 0.724 53.429 53.050 -0.575 0.000 0.903 43 N CB -0.207 37.898 38.487 -0.636 0.000 0.969 43 N HN 0.747 nan 8.380 nan 0.000 0.450 44 N N -0.196 117.938 118.700 -0.942 0.000 2.780 44 N HA -0.204 4.536 4.740 -0.000 0.000 0.247 44 N C -0.151 175.222 175.510 -0.227 0.000 1.076 44 N CA 0.136 52.911 53.050 -0.458 0.000 0.688 44 N CB -1.583 36.947 38.487 0.073 0.000 0.957 44 N HN 0.169 nan 8.380 nan 0.000 0.551 45 Y N -0.029 120.118 120.300 -0.255 0.000 2.333 45 Y HA -0.043 4.507 4.550 -0.000 0.000 0.290 45 Y C 2.013 177.829 175.900 -0.141 0.000 1.144 45 Y CA 1.228 59.248 58.100 -0.133 0.000 1.228 45 Y CB -0.114 38.303 38.460 -0.072 0.000 0.985 45 Y HN 0.303 nan 8.280 nan 0.000 0.542 46 E N -0.723 119.449 120.200 -0.046 0.000 2.347 46 E HA 0.101 4.451 4.350 -0.000 0.000 0.196 46 E C 1.737 178.052 176.600 -0.476 0.000 1.008 46 E CA 0.783 57.004 56.400 -0.300 0.000 0.852 46 E CB -0.380 28.975 29.700 -0.574 0.000 0.783 46 E HN 0.390 nan 8.360 nan 0.000 0.505 47 G N 0.621 109.216 108.800 -0.342 0.000 2.225 47 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.264 47 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.264 47 G C -0.341 174.327 174.900 -0.387 0.000 1.060 47 G CA -0.244 44.690 45.100 -0.277 0.000 0.833 47 G HN 0.132 nan 8.290 nan 0.000 0.498 48 F N 0.695 120.413 119.950 -0.387 0.000 2.529 48 F HA 0.256 4.783 4.527 -0.000 0.000 0.365 48 F C 1.017 176.368 175.800 -0.748 0.000 1.102 48 F CA -0.583 57.002 58.000 -0.691 0.000 1.271 48 F CB 0.661 38.908 39.000 -1.255 0.000 1.120 48 F HN 0.046 nan 8.300 nan 0.000 0.579 49 D N 4.388 124.633 120.400 -0.258 0.000 2.801 49 D HA 0.047 4.687 4.640 -0.000 0.000 0.232 49 D C -0.162 176.103 176.300 -0.058 0.000 1.128 49 D CA 0.027 53.950 54.000 -0.128 0.000 1.003 49 D CB -0.677 40.100 40.800 -0.038 0.000 1.110 49 D HN 0.061 nan 8.370 nan 0.000 0.477 50 F N 0.592 120.568 119.950 0.043 0.000 2.607 50 F HA -0.049 4.478 4.527 -0.000 0.000 0.374 50 F C 2.056 177.896 175.800 0.067 0.000 1.104 50 F CA -0.137 57.863 58.000 0.001 0.000 1.296 50 F CB 0.459 39.379 39.000 -0.133 0.000 1.085 50 F HN -0.014 nan 8.300 nan 0.000 0.584 51 S N 0.673 116.532 115.700 0.266 0.000 2.461 51 S HA 0.039 4.509 4.470 -0.000 0.000 0.228 51 S C 0.493 175.194 174.600 0.168 0.000 1.005 51 S CA 0.342 58.645 58.200 0.171 0.000 0.942 51 S CB -0.150 63.122 63.200 0.120 0.000 0.776 51 S HN 0.428 nan 8.310 nan 0.000 0.514 52 V N 0.389 120.427 119.914 0.206 0.000 2.834 52 V HA 0.751 4.871 4.120 -0.000 0.000 0.313 52 V C 0.080 176.333 176.094 0.265 0.000 1.060 52 V CA -1.216 61.191 62.300 0.179 0.000 0.989 52 V CB 1.559 33.458 31.823 0.126 0.000 1.041 52 V HN 0.215 nan 8.190 nan 0.000 0.459 53 S N 1.937 117.720 115.700 0.138 0.000 2.632 53 S HA 0.566 5.036 4.470 -0.000 0.000 0.271 53 S C 0.400 174.848 174.600 -0.254 0.000 1.260 53 S CA -0.017 58.206 58.200 0.038 0.000 1.010 53 S CB 1.026 64.228 63.200 0.004 0.000 0.965 53 S HN 1.658 nan 8.310 nan 0.000 0.534 54 S N 1.049 116.405 115.700 -0.574 0.000 2.634 54 S HA 0.466 4.936 4.470 -0.000 0.000 0.261 54 S C -2.437 171.914 174.600 -0.414 0.000 1.271 54 S CA -1.083 56.512 58.200 -1.009 0.000 0.985 54 S CB -0.826 61.836 63.200 -0.897 0.000 0.968 54 S HN 0.750 nan 8.310 nan 0.000 0.568 55 P HA 0.238 nan 4.420 nan 0.000 0.271 55 P C -1.352 175.571 177.300 -0.629 0.000 1.216 55 P CA -0.121 62.684 63.100 -0.491 0.000 0.776 55 P CB 0.061 31.585 31.700 -0.293 0.000 0.881 56 Y N 1.237 121.274 120.300 -0.438 0.000 2.419 56 Y HA 0.485 5.035 4.550 -0.000 0.000 0.328 56 Y C 0.178 175.575 175.900 -0.837 0.000 1.162 56 Y CA -0.200 57.626 58.100 -0.456 0.000 1.174 56 Y CB 1.238 39.572 38.460 -0.209 0.000 1.228 56 Y HN 0.302 nan 8.280 nan 0.000 0.473 57 Y N -0.335 119.727 120.300 -0.397 0.000 2.492 57 Y HA 0.378 4.928 4.550 -0.000 0.000 0.346 57 Y C -0.618 174.868 175.900 -0.689 0.000 0.997 57 Y CA -1.540 56.212 58.100 -0.581 0.000 1.025 57 Y CB 1.933 39.840 38.460 -0.921 0.000 1.263 57 Y HN 0.542 nan 8.280 nan 0.000 0.454 58 E N 2.692 122.692 120.200 -0.334 0.000 2.191 58 E HA 0.346 4.696 4.350 -0.000 0.000 0.278 58 E C -1.443 175.154 176.600 -0.005 0.000 0.972 58 E CA -0.833 55.375 56.400 -0.319 0.000 0.804 58 E CB 2.462 31.924 29.700 -0.396 0.000 1.110 58 E HN 0.679 nan 8.360 nan 0.000 0.394 59 W N 4.178 125.365 121.300 -0.189 0.000 2.839 59 W HA 0.358 5.018 4.660 0.000 0.000 0.334 59 W C -3.037 173.301 176.519 -0.302 0.000 1.064 59 W CA -2.618 54.664 57.345 -0.104 0.000 1.236 59 W CB 2.064 31.636 29.460 0.187 0.000 1.405 59 W HN 0.421 nan 8.180 nan 0.000 0.478 60 P HA 0.167 nan 4.420 nan 0.000 0.271 60 P C -0.651 176.207 177.300 -0.737 0.000 1.216 60 P CA 0.338 62.806 63.100 -1.054 0.000 0.776 60 P CB 1.161 31.910 31.700 -1.585 0.000 0.881 61 I N 3.507 123.821 120.570 -0.427 0.000 2.436 61 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 61 I C -1.099 174.917 176.117 -0.169 0.000 1.010 61 I CA -1.072 60.049 61.300 -0.297 0.000 1.098 61 I CB 0.838 38.566 38.000 -0.454 0.000 1.266 61 I HN 0.095 nan 8.210 nan 0.000 0.434 62 L N 6.668 127.876 121.223 -0.026 0.000 2.307 62 L HA 0.336 4.676 4.340 -0.000 0.000 0.282 62 L C 1.519 178.543 176.870 0.256 0.000 1.051 62 L CA -0.427 54.471 54.840 0.095 0.000 0.804 62 L CB 1.801 43.908 42.059 0.080 0.000 1.197 62 L HN 0.769 nan 8.230 nan 0.000 0.431 63 S N -0.123 115.720 115.700 0.239 0.000 2.419 63 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 63 S C 1.657 176.313 174.600 0.094 0.000 1.016 63 S CA 1.084 59.379 58.200 0.160 0.000 0.974 63 S CB -0.315 62.905 63.200 0.032 0.000 0.786 63 S HN 0.803 nan 8.310 nan 0.000 0.492 64 S N 0.232 115.987 115.700 0.092 0.000 2.561 64 S HA 0.421 4.891 4.470 -0.000 0.000 0.225 64 S C 1.731 176.378 174.600 0.079 0.000 0.977 64 S CA 0.539 58.777 58.200 0.064 0.000 0.926 64 S CB -0.663 62.568 63.200 0.051 0.000 0.769 64 S HN 1.420 nan 8.310 nan 0.000 0.533 65 G N 1.014 109.887 108.800 0.122 0.000 2.253 65 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.251 65 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.251 65 G C -0.275 174.683 174.900 0.096 0.000 0.998 65 G CA 0.122 45.293 45.100 0.118 0.000 0.621 65 G HN 0.554 nan 8.290 nan 0.000 0.524 66 D N 0.608 121.058 120.400 0.084 0.000 2.399 66 D HA 0.393 5.033 4.640 -0.000 0.000 0.241 66 D C 0.852 177.210 176.300 0.096 0.000 1.133 66 D CA 0.026 54.070 54.000 0.075 0.000 0.890 66 D CB 1.663 42.498 40.800 0.057 0.000 1.201 66 D HN 0.155 nan 8.370 nan 0.000 0.432 67 V N 2.869 122.848 119.914 0.109 0.000 2.530 67 V HA -0.062 4.058 4.120 -0.000 0.000 0.282 67 V C 0.170 176.366 176.094 0.170 0.000 1.048 67 V CA -0.532 61.874 62.300 0.177 0.000 0.997 67 V CB 0.288 32.224 31.823 0.189 0.000 0.987 67 V HN 0.385 nan 8.190 nan 0.000 0.477 68 Y N 4.797 125.118 120.300 0.035 0.000 2.717 68 Y HA 0.171 4.721 4.550 -0.000 0.000 0.330 68 Y C 1.160 177.082 175.900 0.037 0.000 1.217 68 Y CA 0.728 58.752 58.100 -0.126 0.000 1.506 68 Y CB 0.861 38.973 38.460 -0.581 0.000 1.268 68 Y HN 0.717 nan 8.280 nan 0.000 0.561 69 S N 2.671 117.978 115.700 -0.655 0.000 3.073 69 S HA 0.470 4.940 4.470 -0.000 0.000 0.252 69 S C 0.654 174.945 174.600 -0.516 0.000 0.953 69 S CA -0.073 57.892 58.200 -0.391 0.000 1.105 69 S CB 0.142 63.267 63.200 -0.125 0.000 1.070 69 S HN 1.530 nan 8.310 nan 0.000 0.574 70 G N 0.082 108.234 108.800 -1.081 0.000 2.336 70 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.194 70 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.194 70 G C 0.685 175.455 174.900 -0.217 0.000 0.999 70 G CA 0.001 44.828 45.100 -0.455 0.000 0.669 70 G HN 0.997 nan 8.290 nan 0.000 0.482 71 G N 0.454 109.100 108.800 -0.255 0.000 2.679 71 G HA2 0.435 4.395 3.960 -0.000 0.000 0.202 71 G HA3 0.435 4.395 3.960 -0.000 0.000 0.202 71 G C 0.573 175.611 174.900 0.230 0.000 1.566 71 G CA 0.907 46.018 45.100 0.020 0.000 1.074 71 G HN 1.150 nan 8.290 nan 0.000 0.564 72 S N 1.050 116.858 115.700 0.180 0.000 2.505 72 S HA 0.312 4.781 4.470 -0.000 0.000 0.276 72 S C -0.644 174.074 174.600 0.196 0.000 1.274 72 S CA -0.991 57.309 58.200 0.167 0.000 1.053 72 S CB 1.276 64.530 63.200 0.090 0.000 0.919 72 S HN 0.368 nan 8.310 nan 0.000 0.490 73 P HA 0.196 nan 4.420 nan 0.000 0.231 73 P C 0.931 178.119 177.300 -0.188 0.000 1.168 73 P CA 0.826 63.740 63.100 -0.310 0.000 0.779 73 P CB -0.496 30.832 31.700 -0.620 0.000 0.844 74 G N 0.347 109.122 108.800 -0.043 0.000 2.642 74 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.231 74 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.231 74 G C 0.795 175.719 174.900 0.041 0.000 1.338 74 G CA -0.041 45.059 45.100 -0.001 0.000 0.883 74 G HN 0.361 nan 8.290 nan 0.000 0.570 75 A N -0.951 121.919 122.820 0.083 0.000 2.169 75 A HA 0.430 4.750 4.320 -0.000 0.000 0.210 75 A C 0.727 178.404 177.584 0.155 0.000 1.168 75 A CA 1.553 53.701 52.037 0.186 0.000 0.813 75 A CB 0.057 19.147 19.000 0.151 0.000 0.861 75 A HN 0.645 nan 8.150 nan 0.000 0.481 76 D N 0.928 121.365 120.400 0.061 0.000 2.210 76 D HA 0.517 5.157 4.640 -0.000 0.000 0.249 76 D C -0.049 176.164 176.300 -0.145 0.000 1.062 76 D CA 0.113 54.111 54.000 -0.004 0.000 0.891 76 D CB 0.891 41.724 40.800 0.054 0.000 1.186 76 D HN 0.063 nan 8.370 nan 0.000 0.432 77 R N 0.491 120.874 120.500 -0.194 0.000 2.725 77 R HA 0.491 4.831 4.340 -0.000 0.000 0.277 77 R C -0.826 175.270 176.300 -0.340 0.000 0.987 77 R CA -0.987 54.936 56.100 -0.295 0.000 0.901 77 R CB 1.776 31.877 30.300 -0.332 0.000 1.207 77 R HN 0.326 nan 8.270 nan 0.000 0.463 78 V N -0.862 118.896 119.914 -0.260 0.000 2.483 78 V HA 0.681 4.801 4.120 -0.000 0.000 0.295 78 V C -0.070 175.885 176.094 -0.233 0.000 1.035 78 V CA -0.786 61.375 62.300 -0.232 0.000 0.896 78 V CB 1.914 33.691 31.823 -0.077 0.000 0.986 78 V HN 0.350 nan 8.190 nan 0.000 0.447 79 V N 6.560 126.251 119.914 -0.371 0.000 2.384 79 V HA 0.647 4.767 4.120 -0.000 0.000 0.287 79 V C -0.236 175.667 176.094 -0.318 0.000 1.020 79 V CA -0.257 61.739 62.300 -0.508 0.000 0.850 79 V CB 0.793 32.111 31.823 -0.843 0.000 0.987 79 V HN 0.963 nan 8.190 nan 0.000 0.436 80 F N 3.163 123.017 119.950 -0.160 0.000 2.611 80 F HA 0.872 5.399 4.527 -0.000 0.000 0.324 80 F C -0.243 175.599 175.800 0.070 0.000 1.061 80 F CA -1.212 56.741 58.000 -0.078 0.000 0.954 80 F CB 1.309 40.281 39.000 -0.046 0.000 1.301 80 F HN 0.480 nan 8.300 nan 0.000 0.482 81 N N -0.558 118.327 118.700 0.308 0.000 2.563 81 N HA 0.214 4.954 4.740 -0.000 0.000 0.288 81 N C 0.245 176.009 175.510 0.423 0.000 1.246 81 N CA -0.604 52.605 53.050 0.264 0.000 0.946 81 N CB 0.594 39.150 38.487 0.116 0.000 1.213 81 N HN 0.891 nan 8.380 nan 0.000 0.578 82 E N -1.110 119.302 120.200 0.353 0.000 2.267 82 E HA -0.112 4.238 4.350 -0.000 0.000 0.197 82 E C 0.090 176.892 176.600 0.336 0.000 0.998 82 E CA 0.829 57.471 56.400 0.404 0.000 0.830 82 E CB -0.045 29.839 29.700 0.307 0.000 0.751 82 E HN 0.429 nan 8.360 nan 0.000 0.491 83 N N 1.092 119.900 118.700 0.180 0.000 2.383 83 N HA -0.075 4.665 4.740 -0.000 0.000 0.192 83 N C 0.021 175.468 175.510 -0.106 0.000 1.141 83 N CA 0.257 53.341 53.050 0.056 0.000 0.851 83 N CB 0.161 38.666 38.487 0.029 0.000 0.976 83 N HN 0.123 nan 8.380 nan 0.000 0.465 84 N N 1.091 119.683 118.700 -0.181 0.000 2.754 84 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 84 N C -1.188 174.157 175.510 -0.275 0.000 1.093 84 N CA 0.571 53.261 53.050 -0.600 0.000 0.699 84 N CB -1.337 36.403 38.487 -1.246 0.000 1.016 84 N HN 0.437 nan 8.380 nan 0.000 0.552 85 Q N 0.033 119.789 119.800 -0.073 0.000 2.274 85 Q HA 0.481 4.820 4.340 -0.000 0.000 0.260 85 Q C -0.249 175.754 176.000 0.004 0.000 0.974 85 Q CA -1.084 54.695 55.803 -0.040 0.000 0.876 85 Q CB 1.806 30.543 28.738 -0.003 0.000 1.297 85 Q HN 0.313 nan 8.270 nan 0.000 0.446 86 L N 1.630 122.835 121.223 -0.029 0.000 2.360 86 L HA 0.270 4.610 4.340 -0.000 0.000 0.276 86 L C 0.287 177.101 176.870 -0.094 0.000 1.121 86 L CA 0.679 55.490 54.840 -0.049 0.000 0.845 86 L CB 0.755 42.774 42.059 -0.066 0.000 1.143 86 L HN 0.854 nan 8.230 nan 0.000 0.452 87 A N 3.707 126.390 122.820 -0.228 0.000 1.924 87 A HA 0.678 4.998 4.320 -0.000 0.000 0.211 87 A C 0.918 178.281 177.584 -0.369 0.000 1.198 87 A CA 0.835 52.599 52.037 -0.455 0.000 0.657 87 A CB -0.449 17.904 19.000 -1.077 0.000 0.852 87 A HN 0.998 nan 8.150 nan 0.000 0.454 88 G N -2.497 106.069 108.800 -0.391 0.000 2.349 88 G HA2 0.456 4.416 3.960 -0.000 0.000 0.294 88 G HA3 0.456 4.416 3.960 -0.000 0.000 0.294 88 G C -1.871 172.798 174.900 -0.386 0.000 1.380 88 G CA -0.007 44.945 45.100 -0.248 0.000 0.811 88 G HN 0.550 nan 8.290 nan 0.000 0.519 89 V N 1.270 120.952 119.914 -0.387 0.000 2.444 89 V HA 0.697 4.817 4.120 -0.000 0.000 0.294 89 V C 0.324 176.214 176.094 -0.339 0.000 1.022 89 V CA -0.525 61.513 62.300 -0.436 0.000 0.850 89 V CB 0.814 32.273 31.823 -0.607 0.000 0.992 89 V HN 0.906 nan 8.190 nan 0.000 0.426 90 I N 1.398 121.745 120.570 -0.372 0.000 3.108 90 I HA 0.967 5.137 4.170 -0.000 0.000 0.312 90 I C -0.507 175.564 176.117 -0.077 0.000 1.095 90 I CA -0.579 60.543 61.300 -0.296 0.000 1.000 90 I CB 2.691 40.357 38.000 -0.556 0.000 1.229 90 I HN 0.549 nan 8.210 nan 0.000 0.454 91 T N -0.727 113.907 114.554 0.133 0.000 2.889 91 T HA 0.382 4.732 4.350 -0.000 0.000 0.315 91 T C 0.115 174.927 174.700 0.188 0.000 1.291 91 T CA -0.390 61.816 62.100 0.177 0.000 1.028 91 T CB 1.267 70.211 68.868 0.126 0.000 1.235 91 T HN 0.732 nan 8.240 nan 0.000 0.491 92 H N 1.631 120.757 119.070 0.093 0.000 2.502 92 H HA 0.124 4.680 4.556 -0.000 0.000 0.283 92 H C 0.771 176.088 175.328 -0.017 0.000 1.015 92 H CA 0.730 56.711 56.048 -0.111 0.000 1.298 92 H CB 0.059 29.709 29.762 -0.186 0.000 1.411 92 H HN 0.495 nan 8.280 nan 0.000 0.556 93 T N 0.480 115.121 114.554 0.146 0.000 2.831 93 T HA 0.219 4.569 4.350 -0.000 0.000 0.291 93 T C 1.250 176.002 174.700 0.087 0.000 0.981 93 T CA 0.927 63.085 62.100 0.097 0.000 1.174 93 T CB 0.377 69.297 68.868 0.087 0.000 0.929 93 T HN 0.638 nan 8.240 nan 0.000 0.532 94 G N 2.249 111.088 108.800 0.066 0.000 2.176 94 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.253 94 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.253 94 G C 0.204 175.144 174.900 0.066 0.000 0.979 94 G CA -0.131 45.005 45.100 0.061 0.000 0.641 94 G HN 1.172 nan 8.290 nan 0.000 0.530 95 A N 0.464 123.329 122.820 0.075 0.000 2.301 95 A HA 0.799 5.118 4.320 -0.000 0.000 0.312 95 A C 0.744 178.356 177.584 0.047 0.000 1.182 95 A CA 0.759 52.842 52.037 0.076 0.000 0.826 95 A CB 0.752 19.813 19.000 0.102 0.000 1.134 95 A HN 1.852 nan 8.150 nan 0.000 0.501 96 S N 1.642 117.366 115.700 0.040 0.000 2.564 96 S HA 0.473 4.943 4.470 -0.000 0.000 0.278 96 S C 1.108 175.718 174.600 0.017 0.000 1.333 96 S CA 0.203 58.416 58.200 0.022 0.000 1.048 96 S CB 0.809 64.020 63.200 0.018 0.000 0.900 96 S HN 2.510 nan 8.310 nan 0.000 0.505 97 G N 1.883 110.684 108.800 0.002 0.000 2.168 97 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.257 97 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.257 97 G C 0.394 175.282 174.900 -0.020 0.000 0.997 97 G CA 0.323 45.419 45.100 -0.007 0.000 0.708 97 G HN 1.534 nan 8.290 nan 0.000 0.520 98 N N -1.440 117.241 118.700 -0.031 0.000 2.747 98 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 98 N C 0.624 176.128 175.510 -0.010 0.000 1.107 98 N CA 0.881 53.882 53.050 -0.083 0.000 0.707 98 N CB -0.882 37.481 38.487 -0.207 0.000 1.054 98 N HN 0.653 nan 8.380 nan 0.000 0.555 99 N N -0.470 118.244 118.700 0.024 0.000 2.465 99 N HA 0.431 5.171 4.740 -0.000 0.000 0.294 99 N C -0.216 175.232 175.510 -0.104 0.000 1.333 99 N CA 0.487 53.554 53.050 0.029 0.000 0.932 99 N CB 0.102 38.660 38.487 0.118 0.000 1.092 99 N HN 0.083 nan 8.380 nan 0.000 0.519 100 F N -0.365 119.722 119.950 0.228 0.000 2.577 100 F HA 0.485 5.012 4.527 0.000 0.000 0.318 100 F C 0.065 176.051 175.800 0.310 0.000 1.065 100 F CA -0.896 57.235 58.000 0.219 0.000 0.929 100 F CB 1.605 40.776 39.000 0.285 0.000 1.237 100 F HN 0.061 nan 8.300 nan 0.000 0.468 101 V N -2.218 117.993 119.914 0.495 0.000 3.040 101 V HA 0.958 5.078 4.120 -0.000 0.000 0.312 101 V C -0.440 175.821 176.094 0.278 0.000 1.115 101 V CA -1.095 61.447 62.300 0.403 0.000 0.998 101 V CB 0.691 32.648 31.823 0.223 0.000 1.042 101 V HN 0.902 nan 8.190 nan 0.000 0.433 102 E N 0.214 120.537 120.200 0.205 0.000 2.373 102 E HA 0.486 4.836 4.350 -0.000 0.000 0.263 102 E C -0.199 176.417 176.600 0.026 0.000 1.073 102 E CA -0.140 56.228 56.400 -0.054 0.000 0.894 102 E CB 0.932 30.595 29.700 -0.061 0.000 1.008 102 E HN 1.090 nan 8.360 nan 0.000 0.420 103 c N 2.580 121.185 118.600 0.008 0.000 2.369 103 c HA 0.674 5.243 4.570 -0.000 0.000 0.358 103 c C 1.281 175.451 174.090 0.133 0.000 1.274 103 c CA -0.069 56.317 56.329 0.095 0.000 1.935 103 c CB -0.052 42.534 42.510 0.126 0.000 2.431 103 c HN 0.920 nan 8.230 nan 0.000 0.545 104 T N 0.000 114.619 114.554 0.109 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 104 T CA 0.000 62.143 62.100 0.071 0.000 1.349 104 T CB 0.000 68.895 68.868 0.045 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658