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_A 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 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 C N 2.858 122.143 119.300 -0.024 0.000 2.298 2 C HA 0.445 4.905 4.460 0.000 0.000 0.451 2 C C 0.605 175.557 174.990 -0.065 0.000 1.028 2 C CA -0.034 58.967 59.018 -0.028 0.000 1.324 2 C CB -1.939 25.779 27.740 -0.035 0.000 1.534 2 C HN 0.478 nan 8.230 nan 0.000 0.528 3 D N 1.371 121.719 120.400 -0.087 0.000 2.194 3 D HA 0.010 4.650 4.640 0.000 0.000 0.204 3 D C -0.321 175.664 176.300 -0.525 0.000 0.964 3 D CA 1.342 55.159 54.000 -0.304 0.000 0.846 3 D CB 0.178 40.779 40.800 -0.332 0.000 0.962 3 D HN 0.610 nan 8.370 nan 0.000 0.490 4 Y N 0.025 120.358 120.300 0.056 0.000 2.329 4 Y HA 0.296 4.846 4.550 0.000 0.000 0.328 4 Y C -0.222 175.721 175.900 0.072 0.000 0.992 4 Y CA -0.726 57.419 58.100 0.074 0.000 1.151 4 Y CB 1.992 40.525 38.460 0.120 0.000 1.150 4 Y HN -0.404 nan 8.280 nan 0.000 0.450 5 T N 3.314 117.962 114.554 0.156 0.000 2.801 5 T HA 0.309 4.659 4.350 0.000 0.000 0.306 5 T C -0.641 174.117 174.700 0.096 0.000 1.020 5 T CA -0.355 61.789 62.100 0.074 0.000 0.948 5 T CB -0.248 68.634 68.868 0.022 0.000 0.962 5 T HN 0.637 nan 8.240 nan 0.000 0.465 6 c N 4.293 122.950 118.600 0.095 0.000 2.206 6 c HA 0.736 5.306 4.570 0.000 0.000 0.324 6 c C 1.696 175.820 174.090 0.058 0.000 1.120 6 c CA -0.279 56.118 56.329 0.113 0.000 1.546 6 c CB -1.078 41.565 42.510 0.221 0.000 2.023 6 c HN 1.254 nan 8.230 nan 0.000 0.448 7 G N 3.992 112.821 108.800 0.048 0.000 2.601 7 G HA2 -0.327 3.634 3.960 0.000 0.000 0.306 7 G HA3 -0.327 3.634 3.960 0.000 0.000 0.306 7 G C 1.037 175.939 174.900 0.003 0.000 1.172 7 G CA 0.810 45.928 45.100 0.030 0.000 0.966 7 G HN 1.200 nan 8.290 nan 0.000 0.542 8 S N 0.622 116.314 115.700 -0.014 0.000 2.539 8 S HA 0.333 4.803 4.470 0.000 0.000 0.221 8 S C 0.434 174.983 174.600 -0.085 0.000 0.987 8 S CA 0.407 58.585 58.200 -0.037 0.000 0.929 8 S CB 0.306 63.491 63.200 -0.026 0.000 0.832 8 S HN 0.599 nan 8.310 nan 0.000 0.492 9 N N 1.963 120.592 118.700 -0.119 0.000 2.472 9 N HA 0.330 5.070 4.740 0.000 0.000 0.277 9 N C -1.080 174.183 175.510 -0.411 0.000 1.081 9 N CA -0.334 52.540 53.050 -0.294 0.000 0.973 9 N CB 1.372 39.668 38.487 -0.318 0.000 1.105 9 N HN 0.374 nan 8.380 nan 0.000 0.470 10 C N 4.643 123.657 119.300 -0.476 0.000 2.298 10 C HA 0.606 5.066 4.460 0.000 0.000 0.323 10 C C -1.266 173.470 174.990 -0.423 0.000 1.284 10 C CA -0.615 58.206 59.018 -0.328 0.000 1.577 10 C CB -1.506 26.141 27.740 -0.155 0.000 2.249 10 C HN 0.600 nan 8.230 nan 0.000 0.497 11 Y N 4.047 124.397 120.300 0.083 0.000 2.409 11 Y HA 0.542 5.092 4.550 0.000 0.000 0.343 11 Y C 0.808 176.794 175.900 0.144 0.000 0.973 11 Y CA -0.407 57.755 58.100 0.104 0.000 1.064 11 Y CB 1.803 40.327 38.460 0.106 0.000 1.207 11 Y HN 0.800 nan 8.280 nan 0.000 0.452 12 S N -0.070 115.787 115.700 0.263 0.000 2.686 12 S HA 0.269 4.739 4.470 0.000 0.000 0.270 12 S C 0.935 175.672 174.600 0.228 0.000 1.194 12 S CA -0.264 58.042 58.200 0.176 0.000 0.990 12 S CB 1.184 64.447 63.200 0.104 0.000 1.029 12 S HN 0.601 nan 8.310 nan 0.000 0.560 13 S N 0.917 116.714 115.700 0.161 0.000 2.383 13 S HA -0.072 4.398 4.470 0.000 0.000 0.227 13 S C 2.114 176.778 174.600 0.107 0.000 1.026 13 S CA 1.372 59.675 58.200 0.171 0.000 0.981 13 S CB -0.700 62.559 63.200 0.099 0.000 0.818 13 S HN 0.708 nan 8.310 nan 0.000 0.472 14 S N 1.795 117.543 115.700 0.080 0.000 2.368 14 S HA -0.115 4.355 4.470 0.000 0.000 0.225 14 S C 1.533 176.166 174.600 0.055 0.000 1.030 14 S CA 1.156 59.388 58.200 0.053 0.000 0.999 14 S CB -0.468 62.760 63.200 0.046 0.000 0.844 14 S HN 0.457 nan 8.310 nan 0.000 0.459 15 D N 1.297 121.750 120.400 0.087 0.000 2.092 15 D HA -0.077 4.563 4.640 0.000 0.000 0.193 15 D C 2.118 178.424 176.300 0.009 0.000 0.994 15 D CA 0.916 54.967 54.000 0.084 0.000 0.828 15 D CB -0.659 40.255 40.800 0.189 0.000 0.963 15 D HN 0.196 nan 8.370 nan 0.000 0.450 16 V N 0.687 120.597 119.914 -0.006 0.000 2.295 16 V HA -0.232 3.888 4.120 0.000 0.000 0.246 16 V C 2.619 178.673 176.094 -0.066 0.000 1.049 16 V CA 1.933 64.171 62.300 -0.104 0.000 1.024 16 V CB -0.651 31.077 31.823 -0.158 0.000 0.648 16 V HN 0.192 nan 8.190 nan 0.000 0.447 17 S N -0.603 115.081 115.700 -0.028 0.000 2.370 17 S HA -0.230 4.240 4.470 0.000 0.000 0.226 17 S C 2.077 176.650 174.600 -0.044 0.000 1.033 17 S CA 2.378 60.553 58.200 -0.042 0.000 1.011 17 S CB -0.391 62.796 63.200 -0.022 0.000 0.852 17 S HN 0.720 nan 8.310 nan 0.000 0.457 18 T N 1.854 116.401 114.554 -0.013 0.000 2.777 18 T HA 0.051 4.402 4.350 0.000 0.000 0.266 18 T C 2.082 176.797 174.700 0.025 0.000 1.040 18 T CA 1.289 63.391 62.100 0.003 0.000 1.141 18 T CB -0.670 68.214 68.868 0.028 0.000 0.868 18 T HN 0.515 nan 8.240 nan 0.000 0.444 19 A N 1.221 124.073 122.820 0.053 0.000 1.898 19 A HA -0.152 4.168 4.320 0.000 0.000 0.216 19 A C 2.291 179.959 177.584 0.140 0.000 1.181 19 A CA 1.811 53.959 52.037 0.185 0.000 0.620 19 A CB -0.773 18.298 19.000 0.119 0.000 0.819 19 A HN 0.553 nan 8.150 nan 0.000 0.442 20 Q N -0.459 119.335 119.800 -0.010 0.000 2.096 20 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 20 Q C 2.184 177.962 176.000 -0.369 0.000 0.982 20 Q CA 1.732 57.428 55.803 -0.179 0.000 0.850 20 Q CB -0.358 28.281 28.738 -0.166 0.000 0.901 20 Q HN 0.599 nan 8.270 nan 0.000 0.422 21 A N 0.669 123.350 122.820 -0.231 0.000 1.902 21 A HA -0.136 4.185 4.320 0.000 0.000 0.217 21 A C 2.251 179.694 177.584 -0.235 0.000 1.181 21 A CA 1.757 53.668 52.037 -0.210 0.000 0.623 21 A CB -0.915 18.011 19.000 -0.123 0.000 0.818 21 A HN 0.571 nan 8.150 nan 0.000 0.443 22 A N -0.582 122.103 122.820 -0.224 0.000 1.873 22 A HA 0.178 4.498 4.320 0.000 0.000 0.215 22 A C 2.420 179.593 177.584 -0.685 0.000 1.186 22 A CA 1.824 53.706 52.037 -0.259 0.000 0.616 22 A CB -1.356 17.646 19.000 0.004 0.000 0.823 22 A HN 0.708 nan 8.150 nan 0.000 0.442 23 G N -1.873 106.208 108.800 -1.199 0.000 2.418 23 G HA2 -0.259 3.702 3.960 0.000 0.000 0.217 23 G HA3 -0.259 3.702 3.960 0.000 0.000 0.217 23 G C 1.562 175.977 174.900 -0.808 0.000 1.158 23 G CA 1.240 45.310 45.100 -1.717 0.000 0.771 23 G HN 0.545 nan 8.290 nan 0.000 0.545 24 Y N 1.423 121.115 120.300 -1.012 0.000 2.224 24 Y HA -0.065 4.486 4.550 0.000 0.000 0.289 24 Y C 2.750 178.438 175.900 -0.354 0.000 1.146 24 Y CA 2.003 59.633 58.100 -0.783 0.000 1.182 24 Y CB -0.057 37.919 38.460 -0.805 0.000 0.983 24 Y HN 0.158 nan 8.280 nan 0.000 0.524 25 K N 0.562 120.774 120.400 -0.314 0.000 2.057 25 K HA -0.137 4.183 4.320 0.000 0.000 0.207 25 K C 1.971 178.404 176.600 -0.278 0.000 1.049 25 K CA 1.815 57.950 56.287 -0.254 0.000 0.931 25 K CB -0.712 31.687 32.500 -0.170 0.000 0.714 25 K HN 0.453 nan 8.250 nan 0.000 0.440 26 L N -0.328 120.719 121.223 -0.294 0.000 2.046 26 L HA -0.192 4.148 4.340 0.000 0.000 0.208 26 L C 2.511 179.272 176.870 -0.181 0.000 1.077 26 L CA 1.766 56.484 54.840 -0.203 0.000 0.747 26 L CB -0.702 41.242 42.059 -0.191 0.000 0.896 26 L HN 0.420 nan 8.230 nan 0.000 0.432 27 H N 0.344 119.226 119.070 -0.314 0.000 2.319 27 H HA -0.239 4.317 4.556 0.000 0.000 0.299 27 H C 2.168 177.274 175.328 -0.371 0.000 1.092 27 H CA 2.178 58.023 56.048 -0.339 0.000 1.302 27 H CB 0.007 29.513 29.762 -0.427 0.000 1.373 27 H HN 0.285 nan 8.280 nan 0.000 0.497 28 E N -0.521 119.283 120.200 -0.660 0.000 2.085 28 E HA -0.170 4.180 4.350 0.000 0.000 0.194 28 E C 0.998 177.373 176.600 -0.375 0.000 0.994 28 E CA 1.450 57.493 56.400 -0.595 0.000 0.801 28 E CB 0.049 29.453 29.700 -0.493 0.000 0.743 28 E HN 0.603 nan 8.360 nan 0.000 0.453 29 D N -1.215 119.019 120.400 -0.276 0.000 2.340 29 D HA 0.061 4.701 4.640 0.000 0.000 0.220 29 D C 0.842 177.050 176.300 -0.153 0.000 1.039 29 D CA 0.893 54.787 54.000 -0.177 0.000 0.866 29 D CB 0.525 41.249 40.800 -0.126 0.000 0.913 29 D HN 0.339 nan 8.370 nan 0.000 0.523 30 G N 1.412 110.096 108.800 -0.193 0.000 2.198 30 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 30 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 30 G C -0.096 174.775 174.900 -0.048 0.000 1.042 30 G CA 0.012 45.037 45.100 -0.125 0.000 0.791 30 G HN 0.349 nan 8.290 nan 0.000 0.502 31 E N -0.150 120.028 120.200 -0.035 0.000 2.221 31 E HA 0.709 5.059 4.350 0.000 0.000 0.268 31 E C 0.261 176.911 176.600 0.083 0.000 0.933 31 E CA -0.194 56.217 56.400 0.018 0.000 0.809 31 E CB 1.746 31.449 29.700 0.005 0.000 1.190 31 E HN 0.432 nan 8.360 nan 0.000 0.406 32 T N -1.926 112.703 114.554 0.125 0.000 2.903 32 T HA 0.683 5.033 4.350 0.000 0.000 0.299 32 T C -0.507 174.326 174.700 0.222 0.000 1.093 32 T CA -0.875 61.354 62.100 0.215 0.000 1.002 32 T CB 1.277 70.262 68.868 0.195 0.000 1.127 32 T HN 0.317 nan 8.240 nan 0.000 0.488 33 V N -1.865 118.249 119.914 0.333 0.000 2.962 33 V HA 1.020 5.140 4.120 0.000 0.000 0.313 33 V C 0.395 176.697 176.094 0.347 0.000 1.099 33 V CA -0.092 62.365 62.300 0.262 0.000 0.971 33 V CB 0.755 32.694 31.823 0.192 0.000 1.028 33 V HN 2.202 nan 8.190 nan 0.000 0.430 34 G N 2.172 111.107 108.800 0.225 0.000 2.699 34 G HA2 0.043 4.003 3.960 0.000 0.000 0.686 34 G HA3 0.043 4.003 3.960 0.000 0.000 0.686 34 G C 0.583 175.604 174.900 0.202 0.000 1.301 34 G CA 0.397 45.678 45.100 0.302 0.000 0.816 34 G HN 2.382 nan 8.290 nan 0.000 0.595 35 S N -0.553 115.254 115.700 0.179 0.000 2.419 35 S HA -0.081 4.389 4.470 0.000 0.000 0.233 35 S C 1.496 176.129 174.600 0.054 0.000 1.016 35 S CA 1.920 60.182 58.200 0.103 0.000 0.974 35 S CB -0.101 63.156 63.200 0.095 0.000 0.786 35 S HN 0.721 nan 8.310 nan 0.000 0.492 36 N N 0.788 119.508 118.700 0.034 0.000 2.268 36 N HA 0.275 5.015 4.740 0.000 0.000 0.204 36 N C -0.717 174.617 175.510 -0.293 0.000 1.124 36 N CA 0.265 53.214 53.050 -0.169 0.000 0.838 36 N CB 0.268 38.607 38.487 -0.247 0.000 0.994 36 N HN 0.225 nan 8.380 nan 0.000 0.489 37 S N 0.601 116.262 115.700 -0.065 0.000 3.484 37 S HA -0.233 4.237 4.470 0.000 0.000 0.384 37 S C -0.806 173.873 174.600 0.132 0.000 0.932 37 S CA 0.428 58.662 58.200 0.057 0.000 1.293 37 S CB -1.620 61.605 63.200 0.042 0.000 0.919 37 S HN 0.345 nan 8.310 nan 0.000 0.540 38 Y N 1.583 122.135 120.300 0.420 0.000 2.299 38 Y HA 0.479 5.029 4.550 0.000 0.000 0.326 38 Y C -1.462 174.807 175.900 0.616 0.000 1.164 38 Y CA -2.091 56.296 58.100 0.479 0.000 1.234 38 Y CB 0.603 39.274 38.460 0.351 0.000 1.219 38 Y HN 0.154 nan 8.280 nan 0.000 0.497 39 P HA 0.198 nan 4.420 nan 0.000 0.282 39 P C -1.283 176.258 177.300 0.401 0.000 1.249 39 P CA -0.126 63.327 63.100 0.589 0.000 0.806 39 P CB 1.475 33.442 31.700 0.444 0.000 0.984 40 H N -1.383 117.909 119.070 0.371 0.000 2.985 40 H HA 0.504 5.060 4.556 0.000 0.000 0.360 40 H C -0.492 175.005 175.328 0.281 0.000 1.221 40 H CA -1.235 54.983 56.048 0.285 0.000 1.121 40 H CB 0.746 30.584 29.762 0.126 0.000 1.854 40 H HN 0.116 nan 8.280 nan 0.000 0.551 41 K N 0.871 121.510 120.400 0.398 0.000 2.511 41 K HA -0.021 4.299 4.320 0.000 0.000 0.280 41 K C -1.228 175.451 176.600 0.131 0.000 1.008 41 K CA 0.294 56.603 56.287 0.037 0.000 1.050 41 K CB 0.133 32.613 32.500 -0.035 0.000 0.889 41 K HN 0.588 nan 8.250 nan 0.000 0.484 42 Y N 4.015 124.207 120.300 -0.179 0.000 2.356 42 Y HA 0.172 4.722 4.550 0.000 0.000 0.334 42 Y C 0.452 176.267 175.900 -0.142 0.000 0.958 42 Y CA -0.630 57.391 58.100 -0.133 0.000 1.196 42 Y CB 0.569 38.926 38.460 -0.172 0.000 1.137 42 Y HN 0.593 nan 8.280 nan 0.000 0.485 43 N N 3.878 122.144 118.700 -0.722 0.000 2.515 43 N HA -0.126 4.614 4.740 0.000 0.000 0.185 43 N C -0.006 175.120 175.510 -0.640 0.000 1.109 43 N CA 0.706 53.356 53.050 -0.667 0.000 0.903 43 N CB -0.191 37.776 38.487 -0.868 0.000 0.969 43 N HN 0.762 nan 8.380 nan 0.000 0.450 44 N N 0.049 118.118 118.700 -1.052 0.000 2.746 44 N HA -0.216 4.525 4.740 0.000 0.000 0.250 44 N C -0.045 175.262 175.510 -0.339 0.000 1.055 44 N CA 0.139 52.855 53.050 -0.558 0.000 0.699 44 N CB -1.547 36.942 38.487 0.004 0.000 0.919 44 N HN 0.171 nan 8.380 nan 0.000 0.548 45 Y N 0.049 120.148 120.300 -0.335 0.000 2.274 45 Y HA -0.057 4.493 4.550 0.000 0.000 0.290 45 Y C 2.015 177.781 175.900 -0.222 0.000 1.145 45 Y CA 1.350 59.330 58.100 -0.200 0.000 1.203 45 Y CB -0.174 38.209 38.460 -0.127 0.000 0.984 45 Y HN 0.331 nan 8.280 nan 0.000 0.533 46 E N -0.594 119.499 120.200 -0.179 0.000 2.338 46 E HA 0.052 4.402 4.350 0.000 0.000 0.197 46 E C 1.733 178.024 176.600 -0.515 0.000 1.007 46 E CA 0.825 56.965 56.400 -0.434 0.000 0.849 46 E CB -0.491 28.657 29.700 -0.921 0.000 0.774 46 E HN 0.416 nan 8.360 nan 0.000 0.506 47 G N 0.531 109.097 108.800 -0.389 0.000 2.246 47 G HA2 -0.290 3.671 3.960 0.000 0.000 0.273 47 G HA3 -0.290 3.671 3.960 0.000 0.000 0.273 47 G C -0.263 174.456 174.900 -0.301 0.000 1.055 47 G CA -0.156 44.784 45.100 -0.266 0.000 0.851 47 G HN 0.111 nan 8.290 nan 0.000 0.500 48 F N 0.191 119.929 119.950 -0.353 0.000 2.496 48 F HA 0.328 4.855 4.527 0.000 0.000 0.344 48 F C 0.986 176.417 175.800 -0.616 0.000 1.155 48 F CA -0.794 56.870 58.000 -0.561 0.000 1.302 48 F CB 0.569 38.974 39.000 -0.991 0.000 1.159 48 F HN 0.001 nan 8.300 nan 0.000 0.595 49 D N 2.740 123.033 120.400 -0.178 0.000 2.563 49 D HA 0.149 4.789 4.640 0.000 0.000 0.222 49 D C -0.521 175.764 176.300 -0.025 0.000 1.145 49 D CA -0.031 53.913 54.000 -0.093 0.000 1.001 49 D CB -0.607 40.189 40.800 -0.007 0.000 1.049 49 D HN 0.012 nan 8.370 nan 0.000 0.515 50 F N 0.362 120.338 119.950 0.045 0.000 2.429 50 F HA 0.095 4.622 4.527 0.000 0.000 0.348 50 F C 1.972 177.809 175.800 0.061 0.000 1.109 50 F CA -0.554 57.447 58.000 0.001 0.000 1.232 50 F CB 0.980 39.913 39.000 -0.112 0.000 1.157 50 F HN 0.044 nan 8.300 nan 0.000 0.564 51 S N 0.534 116.389 115.700 0.259 0.000 2.470 51 S HA 0.054 4.524 4.470 0.000 0.000 0.225 51 S C 0.483 175.181 174.600 0.163 0.000 1.006 51 S CA 0.125 58.425 58.200 0.166 0.000 0.934 51 S CB -0.071 63.196 63.200 0.112 0.000 0.778 51 S HN 0.423 nan 8.310 nan 0.000 0.517 52 V N 1.221 121.249 119.914 0.191 0.000 2.716 52 V HA 0.708 4.828 4.120 0.000 0.000 0.304 52 V C 0.212 176.461 176.094 0.258 0.000 1.053 52 V CA -1.241 61.163 62.300 0.172 0.000 0.984 52 V CB 1.381 33.275 31.823 0.119 0.000 1.021 52 V HN 0.260 nan 8.190 nan 0.000 0.467 53 S N 2.872 118.653 115.700 0.135 0.000 2.603 53 S HA 0.495 4.965 4.470 0.000 0.000 0.268 53 S C 0.445 174.926 174.600 -0.198 0.000 1.317 53 S CA 0.014 58.240 58.200 0.044 0.000 1.012 53 S CB 0.915 64.120 63.200 0.008 0.000 0.926 53 S HN 1.758 nan 8.310 nan 0.000 0.539 54 S N 1.212 116.623 115.700 -0.481 0.000 2.641 54 S HA 0.513 4.983 4.470 0.000 0.000 0.261 54 S C -2.365 171.983 174.600 -0.421 0.000 1.257 54 S CA -1.104 56.526 58.200 -0.950 0.000 0.983 54 S CB -0.722 61.983 63.200 -0.825 0.000 0.990 54 S HN 0.793 nan 8.310 nan 0.000 0.572 55 P HA 0.277 nan 4.420 nan 0.000 0.274 55 P C -1.394 175.487 177.300 -0.698 0.000 1.231 55 P CA -0.199 62.574 63.100 -0.546 0.000 0.790 55 P CB 0.120 31.605 31.700 -0.358 0.000 0.951 56 Y N 0.389 120.421 120.300 -0.447 0.000 2.457 56 Y HA 0.501 5.051 4.550 0.000 0.000 0.333 56 Y C 0.046 175.448 175.900 -0.830 0.000 1.119 56 Y CA -0.320 57.504 58.100 -0.460 0.000 1.143 56 Y CB 1.371 39.735 38.460 -0.161 0.000 1.230 56 Y HN 0.281 nan 8.280 nan 0.000 0.469 57 Y N -0.201 119.872 120.300 -0.379 0.000 2.457 57 Y HA 0.366 4.916 4.550 0.000 0.000 0.343 57 Y C -0.495 175.014 175.900 -0.651 0.000 0.994 57 Y CA -1.512 56.247 58.100 -0.568 0.000 1.031 57 Y CB 1.907 39.794 38.460 -0.955 0.000 1.246 57 Y HN 0.555 nan 8.280 nan 0.000 0.449 58 E N 3.034 123.086 120.200 -0.247 0.000 2.204 58 E HA 0.377 4.727 4.350 0.000 0.000 0.276 58 E C -1.363 175.255 176.600 0.031 0.000 0.974 58 E CA -0.811 55.441 56.400 -0.246 0.000 0.815 58 E CB 2.516 32.045 29.700 -0.285 0.000 1.119 58 E HN 0.696 nan 8.360 nan 0.000 0.393 59 W N 3.702 124.876 121.300 -0.211 0.000 3.129 59 W HA 0.340 5.000 4.660 0.001 0.000 0.333 59 W C -3.116 173.193 176.519 -0.349 0.000 1.141 59 W CA -2.477 54.777 57.345 -0.152 0.000 1.224 59 W CB 2.126 31.691 29.460 0.175 0.000 1.393 59 W HN 0.421 nan 8.180 nan 0.000 0.499 60 P HA 0.207 nan 4.420 nan 0.000 0.275 60 P C -0.634 176.174 177.300 -0.819 0.000 1.227 60 P CA 0.231 62.676 63.100 -1.091 0.000 0.781 60 P CB 1.269 32.064 31.700 -1.508 0.000 0.906 61 I N 3.565 123.831 120.570 -0.508 0.000 2.406 61 I HA 0.331 4.501 4.170 0.000 0.000 0.290 61 I C -1.156 174.796 176.117 -0.276 0.000 0.999 61 I CA -1.038 60.024 61.300 -0.398 0.000 1.124 61 I CB 0.725 38.384 38.000 -0.569 0.000 1.289 61 I HN 0.101 nan 8.210 nan 0.000 0.441 62 L N 6.754 127.910 121.223 -0.112 0.000 2.307 62 L HA 0.353 4.693 4.340 0.000 0.000 0.282 62 L C 1.495 178.497 176.870 0.220 0.000 1.051 62 L CA -0.464 54.402 54.840 0.043 0.000 0.804 62 L CB 1.819 43.907 42.059 0.048 0.000 1.197 62 L HN 0.768 nan 8.230 nan 0.000 0.431 63 S N -0.269 115.587 115.700 0.260 0.000 2.442 63 S HA -0.173 4.298 4.470 0.000 0.000 0.236 63 S C 1.755 176.430 174.600 0.125 0.000 1.007 63 S CA 1.050 59.382 58.200 0.220 0.000 0.965 63 S CB -0.324 62.916 63.200 0.068 0.000 0.773 63 S HN 0.811 nan 8.310 nan 0.000 0.504 64 S N 0.654 116.416 115.700 0.102 0.000 2.481 64 S HA 0.351 4.821 4.470 0.000 0.000 0.231 64 S C 1.814 176.461 174.600 0.079 0.000 0.996 64 S CA 0.717 58.960 58.200 0.071 0.000 0.942 64 S CB -0.829 62.406 63.200 0.058 0.000 0.768 64 S HN 1.464 nan 8.310 nan 0.000 0.520 65 G N 0.897 109.762 108.800 0.108 0.000 2.195 65 G HA2 -0.197 3.763 3.960 0.000 0.000 0.246 65 G HA3 -0.197 3.763 3.960 0.000 0.000 0.246 65 G C -0.294 174.654 174.900 0.081 0.000 0.984 65 G CA 0.116 45.276 45.100 0.100 0.000 0.633 65 G HN 0.555 nan 8.290 nan 0.000 0.525 66 D N 0.291 120.735 120.400 0.075 0.000 2.344 66 D HA 0.434 5.075 4.640 0.000 0.000 0.244 66 D C 0.703 177.058 176.300 0.091 0.000 1.134 66 D CA -0.095 53.948 54.000 0.071 0.000 0.930 66 D CB 1.892 42.727 40.800 0.059 0.000 1.175 66 D HN 0.102 nan 8.370 nan 0.000 0.437 67 V N 2.047 122.026 119.914 0.109 0.000 2.498 67 V HA -0.049 4.071 4.120 0.000 0.000 0.279 67 V C 0.092 176.295 176.094 0.182 0.000 1.048 67 V CA -0.578 61.830 62.300 0.180 0.000 0.967 67 V CB 0.512 32.453 31.823 0.197 0.000 0.988 67 V HN 0.381 nan 8.190 nan 0.000 0.473 68 Y N 4.468 124.787 120.300 0.032 0.000 2.717 68 Y HA 0.102 4.652 4.550 0.000 0.000 0.330 68 Y C 1.188 177.132 175.900 0.074 0.000 1.217 68 Y CA 0.539 58.563 58.100 -0.127 0.000 1.506 68 Y CB 0.812 38.872 38.460 -0.667 0.000 1.268 68 Y HN 0.711 nan 8.280 nan 0.000 0.561 69 S N 2.626 117.965 115.700 -0.602 0.000 2.977 69 S HA 0.442 4.912 4.470 0.000 0.000 0.250 69 S C 0.799 175.095 174.600 -0.507 0.000 1.005 69 S CA -0.148 57.830 58.200 -0.371 0.000 1.081 69 S CB 0.052 63.173 63.200 -0.132 0.000 1.018 69 S HN 1.583 nan 8.310 nan 0.000 0.539 70 G N 0.184 108.332 108.800 -1.088 0.000 2.195 70 G HA2 -0.128 3.832 3.960 0.000 0.000 0.224 70 G HA3 -0.128 3.832 3.960 0.000 0.000 0.224 70 G C 0.702 175.465 174.900 -0.230 0.000 0.990 70 G CA -0.037 44.774 45.100 -0.482 0.000 0.639 70 G HN 1.067 nan 8.290 nan 0.000 0.514 71 G N 0.185 108.819 108.800 -0.277 0.000 2.679 71 G HA2 0.428 4.388 3.960 0.000 0.000 0.202 71 G HA3 0.428 4.388 3.960 0.000 0.000 0.202 71 G C 0.559 175.603 174.900 0.240 0.000 1.566 71 G CA 0.843 45.953 45.100 0.016 0.000 1.074 71 G HN 1.057 nan 8.290 nan 0.000 0.564 72 S N 1.533 117.353 115.700 0.199 0.000 2.455 72 S HA 0.313 4.783 4.470 0.000 0.000 0.278 72 S C -0.591 174.131 174.600 0.203 0.000 1.216 72 S CA -1.106 57.205 58.200 0.184 0.000 1.055 72 S CB 1.166 64.426 63.200 0.101 0.000 0.939 72 S HN 0.371 nan 8.310 nan 0.000 0.494 73 P HA 0.122 nan 4.420 nan 0.000 0.223 73 P C 0.947 178.126 177.300 -0.202 0.000 1.151 73 P CA 0.920 63.830 63.100 -0.315 0.000 0.787 73 P CB -0.436 30.992 31.700 -0.454 0.000 0.788 74 G N 0.191 108.963 108.800 -0.047 0.000 2.693 74 G HA2 -0.124 3.836 3.960 0.000 0.000 0.226 74 G HA3 -0.124 3.836 3.960 0.000 0.000 0.226 74 G C 0.818 175.734 174.900 0.026 0.000 1.354 74 G CA 0.029 45.125 45.100 -0.007 0.000 0.873 74 G HN 0.399 nan 8.290 nan 0.000 0.562 75 A N -0.870 121.989 122.820 0.065 0.000 2.169 75 A HA 0.429 4.749 4.320 0.000 0.000 0.210 75 A C 0.702 178.350 177.584 0.106 0.000 1.168 75 A CA 1.573 53.697 52.037 0.145 0.000 0.813 75 A CB 0.052 19.134 19.000 0.138 0.000 0.861 75 A HN 0.654 nan 8.150 nan 0.000 0.481 76 D N 0.637 121.054 120.400 0.029 0.000 2.193 76 D HA 0.549 5.190 4.640 0.000 0.000 0.249 76 D C -0.148 176.042 176.300 -0.183 0.000 1.034 76 D CA -0.083 53.901 54.000 -0.026 0.000 0.902 76 D CB 1.035 41.863 40.800 0.048 0.000 1.182 76 D HN 0.041 nan 8.370 nan 0.000 0.436 77 R N 0.326 120.690 120.500 -0.226 0.000 2.725 77 R HA 0.511 4.851 4.340 0.000 0.000 0.277 77 R C -0.771 175.318 176.300 -0.351 0.000 0.987 77 R CA -0.980 54.919 56.100 -0.336 0.000 0.901 77 R CB 1.834 31.900 30.300 -0.390 0.000 1.207 77 R HN 0.341 nan 8.270 nan 0.000 0.463 78 V N -0.913 118.839 119.914 -0.271 0.000 2.547 78 V HA 0.703 4.823 4.120 0.000 0.000 0.299 78 V C 0.003 175.980 176.094 -0.195 0.000 1.040 78 V CA -0.828 61.340 62.300 -0.220 0.000 0.913 78 V CB 1.901 33.679 31.823 -0.076 0.000 0.992 78 V HN 0.349 nan 8.190 nan 0.000 0.449 79 V N 5.964 125.691 119.914 -0.313 0.000 2.448 79 V HA 0.706 4.826 4.120 0.000 0.000 0.295 79 V C -0.300 175.652 176.094 -0.236 0.000 1.025 79 V CA -0.282 61.760 62.300 -0.431 0.000 0.859 79 V CB 1.022 32.393 31.823 -0.752 0.000 0.988 79 V HN 0.988 nan 8.190 nan 0.000 0.431 80 F N 2.857 122.736 119.950 -0.120 0.000 2.640 80 F HA 0.876 5.403 4.527 0.000 0.000 0.324 80 F C -0.337 175.537 175.800 0.124 0.000 1.077 80 F CA -1.093 56.886 58.000 -0.035 0.000 0.965 80 F CB 1.417 40.410 39.000 -0.011 0.000 1.351 80 F HN 0.488 nan 8.300 nan 0.000 0.487 81 N N -0.402 118.514 118.700 0.361 0.000 2.813 81 N HA 0.270 5.010 4.740 0.000 0.000 0.320 81 N C 0.265 176.045 175.510 0.450 0.000 1.315 81 N CA -0.547 52.676 53.050 0.289 0.000 0.871 81 N CB 0.443 39.006 38.487 0.127 0.000 1.241 81 N HN 0.761 nan 8.380 nan 0.000 0.602 82 E N -1.038 119.370 120.200 0.346 0.000 2.338 82 E HA 0.000 4.350 4.350 0.000 0.000 0.197 82 E C 0.183 176.995 176.600 0.354 0.000 1.007 82 E CA 0.968 57.611 56.400 0.406 0.000 0.849 82 E CB -0.208 29.663 29.700 0.285 0.000 0.774 82 E HN 0.478 nan 8.360 nan 0.000 0.506 83 N N 0.635 119.447 118.700 0.186 0.000 2.336 83 N HA -0.036 4.704 4.740 0.000 0.000 0.189 83 N C -0.091 175.334 175.510 -0.140 0.000 1.113 83 N CA 0.361 53.442 53.050 0.051 0.000 0.858 83 N CB 0.186 38.688 38.487 0.024 0.000 0.970 83 N HN 0.094 nan 8.380 nan 0.000 0.471 84 N N 1.077 119.653 118.700 -0.207 0.000 2.780 84 N HA -0.200 4.540 4.740 0.000 0.000 0.248 84 N C -1.150 174.207 175.510 -0.255 0.000 1.102 84 N CA 0.511 53.212 53.050 -0.581 0.000 0.697 84 N CB -1.378 36.306 38.487 -1.338 0.000 1.028 84 N HN 0.421 nan 8.380 nan 0.000 0.554 85 Q N 0.053 119.815 119.800 -0.063 0.000 2.230 85 Q HA 0.430 4.770 4.340 0.000 0.000 0.253 85 Q C -0.151 175.849 176.000 -0.001 0.000 0.919 85 Q CA -1.013 54.769 55.803 -0.035 0.000 0.908 85 Q CB 1.527 30.265 28.738 0.001 0.000 1.245 85 Q HN 0.312 nan 8.270 nan 0.000 0.437 86 L N 2.036 123.237 121.223 -0.038 0.000 2.369 86 L HA 0.201 4.541 4.340 0.000 0.000 0.279 86 L C 0.428 177.220 176.870 -0.129 0.000 1.108 86 L CA 0.626 55.425 54.840 -0.069 0.000 0.852 86 L CB 0.554 42.567 42.059 -0.077 0.000 1.169 86 L HN 0.854 nan 8.230 nan 0.000 0.452 87 A N 3.848 126.500 122.820 -0.279 0.000 1.903 87 A HA 0.614 4.934 4.320 0.000 0.000 0.213 87 A C 0.981 178.240 177.584 -0.542 0.000 1.185 87 A CA 0.971 52.651 52.037 -0.596 0.000 0.628 87 A CB -0.524 17.720 19.000 -1.260 0.000 0.830 87 A HN 0.964 nan 8.150 nan 0.000 0.446 88 G N -2.827 105.683 108.800 -0.483 0.000 2.322 88 G HA2 0.450 4.410 3.960 0.000 0.000 0.295 88 G HA3 0.450 4.410 3.960 0.000 0.000 0.295 88 G C -1.821 172.854 174.900 -0.375 0.000 1.369 88 G CA -0.010 44.919 45.100 -0.285 0.000 0.821 88 G HN 0.555 nan 8.290 nan 0.000 0.536 89 V N 1.261 120.961 119.914 -0.358 0.000 2.444 89 V HA 0.690 4.810 4.120 0.000 0.000 0.294 89 V C 0.378 176.294 176.094 -0.297 0.000 1.022 89 V CA -0.538 61.524 62.300 -0.397 0.000 0.850 89 V CB 0.850 32.340 31.823 -0.555 0.000 0.992 89 V HN 0.894 nan 8.190 nan 0.000 0.426 90 I N 1.485 121.865 120.570 -0.317 0.000 3.067 90 I HA 0.979 5.149 4.170 0.000 0.000 0.312 90 I C -0.417 175.677 176.117 -0.038 0.000 1.073 90 I CA -0.557 60.607 61.300 -0.227 0.000 1.016 90 I CB 2.650 40.421 38.000 -0.381 0.000 1.227 90 I HN 0.569 nan 8.210 nan 0.000 0.456 91 T N -0.872 113.785 114.554 0.172 0.000 2.840 91 T HA 0.372 4.723 4.350 0.000 0.000 0.317 91 T C -0.006 174.800 174.700 0.176 0.000 1.401 91 T CA -0.391 61.823 62.100 0.190 0.000 1.028 91 T CB 1.305 70.246 68.868 0.121 0.000 1.317 91 T HN 0.737 nan 8.240 nan 0.000 0.495 92 H N 1.395 120.521 119.070 0.093 0.000 2.512 92 H HA 0.170 4.726 4.556 0.000 0.000 0.279 92 H C 0.762 176.082 175.328 -0.013 0.000 0.999 92 H CA 0.720 56.708 56.048 -0.101 0.000 1.283 92 H CB 0.067 29.715 29.762 -0.191 0.000 1.421 92 H HN 0.487 nan 8.280 nan 0.000 0.554 93 T N 0.554 115.192 114.554 0.141 0.000 2.793 93 T HA 0.256 4.606 4.350 0.000 0.000 0.289 93 T C 1.224 175.975 174.700 0.085 0.000 0.956 93 T CA 0.959 63.115 62.100 0.093 0.000 1.177 93 T CB 0.379 69.294 68.868 0.079 0.000 0.897 93 T HN 0.649 nan 8.240 nan 0.000 0.533 94 G N 1.969 110.810 108.800 0.067 0.000 2.194 94 G HA2 -0.001 3.959 3.960 0.000 0.000 0.236 94 G HA3 -0.001 3.959 3.960 0.000 0.000 0.236 94 G C 0.148 175.090 174.900 0.070 0.000 0.987 94 G CA -0.122 45.017 45.100 0.064 0.000 0.635 94 G HN 1.116 nan 8.290 nan 0.000 0.520 95 A N -0.168 122.699 122.820 0.078 0.000 2.322 95 A HA 0.947 5.267 4.320 0.000 0.000 0.327 95 A C 0.463 178.073 177.584 0.044 0.000 1.134 95 A CA 0.656 52.740 52.037 0.077 0.000 0.831 95 A CB 1.313 20.381 19.000 0.113 0.000 1.288 95 A HN 1.802 nan 8.150 nan 0.000 0.472 96 S N -0.289 115.431 115.700 0.033 0.000 2.651 96 S HA 0.756 5.227 4.470 0.000 0.000 0.291 96 S C 0.790 175.385 174.600 -0.007 0.000 1.141 96 S CA 0.124 58.329 58.200 0.008 0.000 1.027 96 S CB 0.903 64.108 63.200 0.008 0.000 1.043 96 S HN 2.673 nan 8.310 nan 0.000 0.530 97 G N 2.271 111.053 108.800 -0.030 0.000 2.582 97 G HA2 -0.353 3.607 3.960 0.000 0.000 0.288 97 G HA3 -0.353 3.607 3.960 0.000 0.000 0.288 97 G C 0.204 175.048 174.900 -0.094 0.000 1.247 97 G CA 0.589 45.660 45.100 -0.049 0.000 0.972 97 G HN 1.027 nan 8.290 nan 0.000 0.557 98 N N 1.839 120.495 118.700 -0.073 0.000 2.320 98 N HA 0.160 4.900 4.740 0.000 0.000 0.237 98 N C 0.177 175.690 175.510 0.006 0.000 1.129 98 N CA 0.048 53.029 53.050 -0.114 0.000 0.854 98 N CB -0.345 38.120 38.487 -0.036 0.000 1.083 98 N HN 0.457 nan 8.380 nan 0.000 0.504 99 N N -0.216 118.500 118.700 0.026 0.000 2.463 99 N HA 0.265 5.005 4.740 0.000 0.000 0.270 99 N C -0.754 174.773 175.510 0.027 0.000 1.205 99 N CA 0.153 53.260 53.050 0.094 0.000 0.974 99 N CB 0.652 39.197 38.487 0.098 0.000 1.197 99 N HN 0.003 nan 8.380 nan 0.000 0.504 100 F N -0.615 119.475 119.950 0.232 0.000 2.579 100 F HA 0.550 5.077 4.527 0.001 0.000 0.324 100 F C 0.350 176.354 175.800 0.340 0.000 1.058 100 F CA -0.953 57.181 58.000 0.224 0.000 0.944 100 F CB 1.520 40.677 39.000 0.263 0.000 1.245 100 F HN 0.115 nan 8.300 nan 0.000 0.477 101 V N -2.317 117.904 119.914 0.510 0.000 2.962 101 V HA 0.946 5.067 4.120 0.000 0.000 0.313 101 V C -0.526 175.676 176.094 0.179 0.000 1.099 101 V CA -1.039 61.500 62.300 0.399 0.000 0.971 101 V CB 0.740 32.696 31.823 0.221 0.000 1.028 101 V HN 0.898 nan 8.190 nan 0.000 0.430 102 E N 0.485 120.658 120.200 -0.045 0.000 2.331 102 E HA 0.499 4.849 4.350 0.000 0.000 0.272 102 E C -0.150 176.408 176.600 -0.069 0.000 1.036 102 E CA -0.250 55.983 56.400 -0.280 0.000 0.864 102 E CB 0.983 30.406 29.700 -0.462 0.000 1.035 102 E HN 1.099 nan 8.360 nan 0.000 0.408 103 c N 2.720 121.294 118.600 -0.044 0.000 2.527 103 c HA 0.637 5.207 4.570 0.000 0.000 0.396 103 c C 1.312 175.458 174.090 0.093 0.000 1.289 103 c CA 0.048 56.414 56.329 0.061 0.000 2.047 103 c CB -0.316 42.264 42.510 0.116 0.000 2.568 103 c HN 0.909 nan 8.230 nan 0.000 0.573 104 T N 0.000 114.599 114.554 0.075 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.126 62.100 0.043 0.000 1.349 104 T CB 0.000 68.880 68.868 0.021 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658