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 1b2m_1_B DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYQLHEDG 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 0.003 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 c N 2.600 121.192 118.600 -0.015 0.000 2.200 2 c HA 0.403 4.972 4.570 -0.002 0.000 0.328 2 c C 1.017 175.081 174.090 -0.044 0.000 1.148 2 c CA -0.346 55.974 56.329 -0.015 0.000 1.624 2 c CB -0.752 41.739 42.510 -0.031 0.000 2.167 2 c HN 0.830 nan 8.230 nan 0.000 0.484 3 D N 0.421 120.797 120.400 -0.041 0.000 2.301 3 D HA 0.053 4.692 4.640 -0.002 0.000 0.206 3 D C -0.358 175.662 176.300 -0.467 0.000 0.979 3 D CA 1.156 55.019 54.000 -0.229 0.000 0.874 3 D CB 0.441 41.129 40.800 -0.186 0.000 0.968 3 D HN 0.588 nan 8.370 nan 0.000 0.510 4 Y N 0.011 120.339 120.300 0.047 0.000 2.386 4 Y HA 0.274 4.823 4.550 -0.002 0.000 0.334 4 Y C -0.312 175.612 175.900 0.040 0.000 1.002 4 Y CA -0.759 57.376 58.100 0.058 0.000 1.068 4 Y CB 2.149 40.674 38.460 0.108 0.000 1.203 4 Y HN -0.401 nan 8.280 nan 0.000 0.443 5 T N 2.789 117.429 114.554 0.144 0.000 2.788 5 T HA 0.348 4.697 4.350 -0.002 0.000 0.296 5 T C -0.786 173.957 174.700 0.073 0.000 1.009 5 T CA -0.445 61.686 62.100 0.052 0.000 0.949 5 T CB -0.096 68.777 68.868 0.008 0.000 0.946 5 T HN 0.620 nan 8.240 nan 0.000 0.453 6 c N 4.026 122.660 118.600 0.056 0.000 2.225 6 c HA 0.768 5.337 4.570 -0.002 0.000 0.323 6 c C 1.704 175.815 174.090 0.034 0.000 1.164 6 c CA -0.039 56.337 56.329 0.078 0.000 1.565 6 c CB -0.916 41.686 42.510 0.155 0.000 2.124 6 c HN 1.269 nan 8.230 nan 0.000 0.461 7 G N 4.080 112.902 108.800 0.036 0.000 2.687 7 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.303 7 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.303 7 G C 0.908 175.807 174.900 -0.002 0.000 1.209 7 G CA 0.814 45.929 45.100 0.025 0.000 0.968 7 G HN 1.314 nan 8.290 nan 0.000 0.549 8 S N 0.417 116.104 115.700 -0.021 0.000 2.629 8 S HA 0.377 4.846 4.470 -0.002 0.000 0.236 8 S C 0.223 174.767 174.600 -0.093 0.000 1.010 8 S CA 0.353 58.528 58.200 -0.043 0.000 0.981 8 S CB 0.378 63.561 63.200 -0.028 0.000 0.919 8 S HN 0.579 nan 8.310 nan 0.000 0.514 9 N N 1.595 120.214 118.700 -0.136 0.000 2.419 9 N HA 0.361 5.100 4.740 -0.002 0.000 0.264 9 N C -1.186 174.056 175.510 -0.448 0.000 1.031 9 N CA -0.309 52.555 53.050 -0.311 0.000 0.951 9 N CB 1.126 39.412 38.487 -0.336 0.000 1.101 9 N HN 0.248 nan 8.380 nan 0.000 0.488 10 c N 3.347 121.680 118.600 -0.445 0.000 2.307 10 c HA 0.428 4.997 4.570 -0.002 0.000 0.340 10 c C -0.613 173.220 174.090 -0.428 0.000 1.275 10 c CA -0.398 55.740 56.329 -0.319 0.000 1.811 10 c CB -1.310 41.108 42.510 -0.154 0.000 2.372 10 c HN 0.516 nan 8.230 nan 0.000 0.531 11 Y N 2.078 122.424 120.300 0.078 0.000 2.376 11 Y HA 0.484 5.033 4.550 -0.002 0.000 0.340 11 Y C 0.611 176.591 175.900 0.134 0.000 0.965 11 Y CA -0.598 57.560 58.100 0.097 0.000 1.078 11 Y CB 1.564 40.081 38.460 0.095 0.000 1.193 11 Y HN 0.671 nan 8.280 nan 0.000 0.452 12 S N -0.109 115.754 115.700 0.273 0.000 2.654 12 S HA 0.269 4.738 4.470 -0.002 0.000 0.283 12 S C 1.025 175.749 174.600 0.207 0.000 1.180 12 S CA -0.081 58.226 58.200 0.178 0.000 1.021 12 S CB 1.347 64.610 63.200 0.105 0.000 1.018 12 S HN 0.703 nan 8.310 nan 0.000 0.532 13 S N 1.562 117.357 115.700 0.158 0.000 2.402 13 S HA -0.188 4.281 4.470 -0.002 0.000 0.233 13 S C 1.921 176.579 174.600 0.096 0.000 1.030 13 S CA 1.394 59.689 58.200 0.159 0.000 1.003 13 S CB -1.308 61.946 63.200 0.089 0.000 0.813 13 S HN 1.053 nan 8.310 nan 0.000 0.477 14 S N 1.827 117.570 115.700 0.070 0.000 2.414 14 S HA -0.060 4.409 4.470 -0.002 0.000 0.227 14 S C 1.432 176.056 174.600 0.041 0.000 1.022 14 S CA 0.772 58.997 58.200 0.042 0.000 0.958 14 S CB -0.532 62.688 63.200 0.034 0.000 0.797 14 S HN 0.341 nan 8.310 nan 0.000 0.493 15 D N 1.880 122.321 120.400 0.068 0.000 2.123 15 D HA -0.057 4.582 4.640 -0.002 0.000 0.196 15 D C 2.114 178.408 176.300 -0.010 0.000 0.992 15 D CA 1.131 55.166 54.000 0.058 0.000 0.833 15 D CB -0.474 40.409 40.800 0.139 0.000 0.954 15 D HN 0.324 nan 8.370 nan 0.000 0.455 16 V N 0.683 120.589 119.914 -0.015 0.000 2.358 16 V HA -0.196 3.923 4.120 -0.002 0.000 0.246 16 V C 2.523 178.578 176.094 -0.065 0.000 1.047 16 V CA 1.583 63.826 62.300 -0.095 0.000 1.035 16 V CB -0.529 31.224 31.823 -0.117 0.000 0.658 16 V HN 0.124 nan 8.190 nan 0.000 0.452 17 S N -0.219 115.461 115.700 -0.032 0.000 2.368 17 S HA -0.214 4.255 4.470 -0.002 0.000 0.225 17 S C 2.100 176.667 174.600 -0.056 0.000 1.030 17 S CA 2.012 60.181 58.200 -0.051 0.000 0.999 17 S CB -0.447 62.734 63.200 -0.032 0.000 0.844 17 S HN 0.681 nan 8.310 nan 0.000 0.459 18 T N 2.337 116.876 114.554 -0.024 0.000 2.708 18 T HA -0.063 4.286 4.350 -0.002 0.000 0.266 18 T C 2.154 176.859 174.700 0.008 0.000 1.037 18 T CA 1.315 63.410 62.100 -0.009 0.000 1.146 18 T CB -0.530 68.349 68.868 0.017 0.000 0.865 18 T HN 0.468 nan 8.240 nan 0.000 0.435 19 A N 1.130 123.972 122.820 0.037 0.000 1.877 19 A HA -0.175 4.144 4.320 -0.002 0.000 0.216 19 A C 2.283 179.910 177.584 0.072 0.000 1.186 19 A CA 2.009 54.144 52.037 0.164 0.000 0.620 19 A CB -0.874 18.205 19.000 0.131 0.000 0.822 19 A HN 0.577 nan 8.150 nan 0.000 0.443 20 Q N -0.473 119.296 119.800 -0.052 0.000 2.077 20 Q HA -0.194 4.145 4.340 -0.002 0.000 0.206 20 Q C 2.167 177.891 176.000 -0.459 0.000 0.989 20 Q CA 2.047 57.697 55.803 -0.254 0.000 0.853 20 Q CB -0.392 28.210 28.738 -0.227 0.000 0.907 20 Q HN 0.600 nan 8.270 nan 0.000 0.418 21 A N 0.569 123.219 122.820 -0.283 0.000 1.902 21 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 21 A C 2.272 179.701 177.584 -0.259 0.000 1.181 21 A CA 1.741 53.630 52.037 -0.245 0.000 0.623 21 A CB -1.008 17.905 19.000 -0.145 0.000 0.818 21 A HN 0.588 nan 8.150 nan 0.000 0.443 22 A N -0.544 122.134 122.820 -0.237 0.000 1.902 22 A HA 0.137 4.456 4.320 -0.002 0.000 0.217 22 A C 2.406 179.612 177.584 -0.630 0.000 1.181 22 A CA 1.940 53.827 52.037 -0.250 0.000 0.623 22 A CB -1.334 17.662 19.000 -0.007 0.000 0.818 22 A HN 0.698 nan 8.150 nan 0.000 0.443 23 G N -2.013 106.123 108.800 -1.107 0.000 2.404 23 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.215 23 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.215 23 G C 1.568 176.080 174.900 -0.647 0.000 1.174 23 G CA 1.158 45.361 45.100 -1.494 0.000 0.780 23 G HN 0.538 nan 8.290 nan 0.000 0.537 24 Y N 1.106 120.859 120.300 -0.912 0.000 2.224 24 Y HA -0.163 4.386 4.550 -0.002 0.000 0.289 24 Y C 2.979 178.709 175.900 -0.284 0.000 1.146 24 Y CA 2.097 59.810 58.100 -0.644 0.000 1.182 24 Y CB -0.181 37.788 38.460 -0.818 0.000 0.983 24 Y HN 0.301 nan 8.280 nan 0.000 0.524 25 Q N 0.547 120.189 119.800 -0.264 0.000 2.030 25 Q HA -0.199 4.140 4.340 -0.002 0.000 0.204 25 Q C 2.112 177.963 176.000 -0.249 0.000 0.986 25 Q CA 2.463 58.137 55.803 -0.215 0.000 0.843 25 Q CB -0.729 27.914 28.738 -0.158 0.000 0.904 25 Q HN 0.630 nan 8.270 nan 0.000 0.420 26 L N -0.507 120.566 121.223 -0.250 0.000 2.042 26 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 26 L C 2.539 179.307 176.870 -0.170 0.000 1.076 26 L CA 1.583 56.318 54.840 -0.175 0.000 0.749 26 L CB -0.643 41.318 42.059 -0.162 0.000 0.893 26 L HN 0.446 nan 8.230 nan 0.000 0.432 27 H N 0.074 118.953 119.070 -0.319 0.000 2.352 27 H HA -0.233 4.322 4.556 -0.002 0.000 0.299 27 H C 2.161 177.239 175.328 -0.417 0.000 1.097 27 H CA 2.139 57.966 56.048 -0.369 0.000 1.311 27 H CB 0.141 29.614 29.762 -0.482 0.000 1.377 27 H HN 0.317 nan 8.280 nan 0.000 0.504 28 E N -0.403 119.428 120.200 -0.615 0.000 2.158 28 E HA -0.096 4.253 4.350 -0.002 0.000 0.191 28 E C 1.137 177.540 176.600 -0.328 0.000 0.982 28 E CA 1.155 57.225 56.400 -0.550 0.000 0.823 28 E CB 0.072 29.490 29.700 -0.471 0.000 0.766 28 E HN 0.557 nan 8.360 nan 0.000 0.468 29 D N -0.732 119.521 120.400 -0.245 0.000 2.363 29 D HA 0.087 4.726 4.640 -0.002 0.000 0.226 29 D C 0.701 176.921 176.300 -0.134 0.000 1.020 29 D CA 0.926 54.834 54.000 -0.154 0.000 0.892 29 D CB 0.291 41.025 40.800 -0.110 0.000 0.900 29 D HN 0.318 nan 8.370 nan 0.000 0.531 30 G N 0.617 109.312 108.800 -0.175 0.000 2.221 30 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.265 30 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.265 30 G C 0.023 174.896 174.900 -0.046 0.000 1.041 30 G CA 0.168 45.197 45.100 -0.118 0.000 0.807 30 G HN 0.372 nan 8.290 nan 0.000 0.502 31 E N -0.931 119.252 120.200 -0.028 0.000 2.378 31 E HA 0.787 5.136 4.350 -0.002 0.000 0.265 31 E C 0.091 176.742 176.600 0.086 0.000 0.932 31 E CA -0.314 56.102 56.400 0.026 0.000 0.795 31 E CB 1.936 31.648 29.700 0.019 0.000 1.296 31 E HN 0.438 nan 8.360 nan 0.000 0.438 32 T N -2.293 112.339 114.554 0.131 0.000 2.883 32 T HA 0.693 5.042 4.350 -0.002 0.000 0.301 32 T C -0.611 174.235 174.700 0.243 0.000 1.158 32 T CA -0.866 61.369 62.100 0.225 0.000 1.007 32 T CB 1.161 70.155 68.868 0.209 0.000 1.186 32 T HN 0.363 nan 8.240 nan 0.000 0.499 33 V N -2.317 117.821 119.914 0.374 0.000 3.102 33 V HA 1.017 5.136 4.120 -0.002 0.000 0.312 33 V C 0.458 176.785 176.094 0.388 0.000 1.135 33 V CA -0.209 62.286 62.300 0.325 0.000 1.022 33 V CB 0.724 32.744 31.823 0.329 0.000 1.056 33 V HN 2.273 nan 8.190 nan 0.000 0.436 34 G N 1.838 110.789 108.800 0.252 0.000 2.755 34 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.686 34 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.686 34 G C 0.478 175.488 174.900 0.183 0.000 1.427 34 G CA 0.239 45.518 45.100 0.297 0.000 0.873 34 G HN 2.206 nan 8.290 nan 0.000 0.580 35 S N -0.089 115.699 115.700 0.146 0.000 2.419 35 S HA -0.117 4.352 4.470 -0.002 0.000 0.233 35 S C 1.546 176.164 174.600 0.029 0.000 1.016 35 S CA 1.577 59.824 58.200 0.079 0.000 0.974 35 S CB -0.171 63.074 63.200 0.075 0.000 0.786 35 S HN 0.748 nan 8.310 nan 0.000 0.492 36 N N 1.224 119.923 118.700 -0.002 0.000 2.461 36 N HA 0.150 4.889 4.740 -0.002 0.000 0.188 36 N C -0.764 174.548 175.510 -0.331 0.000 1.134 36 N CA 0.155 53.094 53.050 -0.185 0.000 0.878 36 N CB -0.006 38.343 38.487 -0.231 0.000 0.972 36 N HN 0.117 nan 8.380 nan 0.000 0.456 37 S N 0.864 116.489 115.700 -0.125 0.000 3.430 37 S HA -0.204 4.265 4.470 -0.002 0.000 0.442 37 S C -0.963 173.696 174.600 0.098 0.000 0.845 37 S CA 0.427 58.646 58.200 0.033 0.000 1.357 37 S CB -1.262 61.970 63.200 0.055 0.000 0.925 37 S HN 0.339 nan 8.310 nan 0.000 0.642 38 Y N 1.933 122.475 120.300 0.403 0.000 2.361 38 Y HA 0.564 5.112 4.550 -0.002 0.000 0.332 38 Y C -1.700 174.554 175.900 0.590 0.000 1.101 38 Y CA -2.289 56.057 58.100 0.410 0.000 1.137 38 Y CB 0.966 39.561 38.460 0.225 0.000 1.207 38 Y HN 0.174 nan 8.280 nan 0.000 0.463 39 P HA 0.219 nan 4.420 nan 0.000 0.286 39 P C -1.198 176.348 177.300 0.411 0.000 1.261 39 P CA -0.109 63.318 63.100 0.545 0.000 0.821 39 P CB 1.666 33.608 31.700 0.403 0.000 1.013 40 H N -0.421 118.883 119.070 0.391 0.000 2.949 40 H HA 0.443 4.998 4.556 -0.002 0.000 0.356 40 H C -0.701 174.803 175.328 0.292 0.000 1.212 40 H CA -1.262 54.971 56.048 0.308 0.000 1.136 40 H CB 1.324 31.188 29.762 0.171 0.000 1.869 40 H HN 0.275 nan 8.280 nan 0.000 0.556 41 K N 1.181 121.826 120.400 0.409 0.000 2.484 41 K HA -0.034 4.285 4.320 -0.002 0.000 0.280 41 K C -1.379 175.353 176.600 0.220 0.000 1.013 41 K CA 0.007 56.356 56.287 0.105 0.000 1.029 41 K CB 0.190 32.694 32.500 0.008 0.000 0.902 41 K HN 0.489 nan 8.250 nan 0.000 0.481 42 Y N 5.100 125.392 120.300 -0.013 0.000 2.331 42 Y HA 0.205 4.754 4.550 -0.001 0.000 0.338 42 Y C 0.531 176.512 175.900 0.135 0.000 0.976 42 Y CA -0.450 57.701 58.100 0.086 0.000 1.137 42 Y CB 0.992 39.468 38.460 0.026 0.000 1.172 42 Y HN 0.720 nan 8.280 nan 0.000 0.478 43 N N 3.541 122.031 118.700 -0.351 0.000 2.354 43 N HA -0.145 4.594 4.740 -0.002 0.000 0.179 43 N C 0.059 175.433 175.510 -0.227 0.000 1.021 43 N CA 1.060 53.989 53.050 -0.201 0.000 0.887 43 N CB -0.087 38.318 38.487 -0.137 0.000 0.974 43 N HN 0.792 nan 8.380 nan 0.000 0.437 44 N N -0.428 117.838 118.700 -0.724 0.000 2.816 44 N HA -0.234 4.505 4.740 -0.002 0.000 0.247 44 N C 0.516 175.887 175.510 -0.231 0.000 1.100 44 N CA 0.138 52.995 53.050 -0.322 0.000 0.687 44 N CB -1.901 36.598 38.487 0.020 0.000 1.003 44 N HN 0.349 nan 8.380 nan 0.000 0.554 45 Y N 0.783 120.881 120.300 -0.336 0.000 2.151 45 Y HA -0.180 4.368 4.550 -0.003 0.000 0.284 45 Y C 1.717 177.473 175.900 -0.241 0.000 1.166 45 Y CA 2.454 60.427 58.100 -0.212 0.000 1.163 45 Y CB -0.202 38.170 38.460 -0.147 0.000 0.974 45 Y HN 0.346 nan 8.280 nan 0.000 0.511 46 E N 0.395 120.336 120.200 -0.432 0.000 2.401 46 E HA 0.039 4.388 4.350 -0.002 0.000 0.199 46 E C 1.490 177.633 176.600 -0.762 0.000 1.023 46 E CA 0.974 56.942 56.400 -0.719 0.000 0.859 46 E CB -0.737 28.322 29.700 -1.068 0.000 0.780 46 E HN 0.590 nan 8.360 nan 0.000 0.523 47 G N 0.614 109.068 108.800 -0.576 0.000 2.295 47 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.287 47 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.287 47 G C -0.370 174.297 174.900 -0.388 0.000 1.055 47 G CA -0.210 44.648 45.100 -0.404 0.000 0.922 47 G HN 0.124 nan 8.290 nan 0.000 0.503 48 F N 1.019 120.716 119.950 -0.423 0.000 2.443 48 F HA 0.302 4.829 4.527 -0.001 0.000 0.353 48 F C 1.163 176.601 175.800 -0.604 0.000 1.101 48 F CA -1.196 56.457 58.000 -0.578 0.000 1.226 48 F CB 0.809 39.199 39.000 -1.016 0.000 1.140 48 F HN 0.314 nan 8.300 nan 0.000 0.557 49 D N 3.078 123.413 120.400 -0.109 0.000 2.551 49 D HA 0.035 4.674 4.640 -0.002 0.000 0.223 49 D C -0.584 175.766 176.300 0.083 0.000 1.144 49 D CA -0.245 53.734 54.000 -0.034 0.000 1.025 49 D CB -0.694 40.119 40.800 0.021 0.000 1.085 49 D HN -0.045 nan 8.370 nan 0.000 0.506 50 F N 1.033 121.010 119.950 0.046 0.000 2.467 50 F HA 0.085 4.612 4.527 -0.001 0.000 0.362 50 F C 1.913 177.757 175.800 0.072 0.000 1.090 50 F CA -1.101 56.904 58.000 0.008 0.000 1.202 50 F CB 1.189 40.117 39.000 -0.120 0.000 1.113 50 F HN 0.151 nan 8.300 nan 0.000 0.541 51 S N 1.249 117.102 115.700 0.256 0.000 2.406 51 S HA -0.021 4.448 4.470 -0.002 0.000 0.228 51 S C 0.838 175.540 174.600 0.169 0.000 1.020 51 S CA 0.514 58.814 58.200 0.168 0.000 0.965 51 S CB -0.294 62.974 63.200 0.113 0.000 0.798 51 S HN 0.474 nan 8.310 nan 0.000 0.488 52 V N 1.295 121.322 119.914 0.188 0.000 3.083 52 V HA 0.655 4.774 4.120 -0.002 0.000 0.306 52 V C 0.209 176.471 176.094 0.279 0.000 1.077 52 V CA -1.041 61.367 62.300 0.181 0.000 1.073 52 V CB 1.233 33.137 31.823 0.135 0.000 1.081 52 V HN 0.316 nan 8.190 nan 0.000 0.474 53 S N 1.884 117.684 115.700 0.167 0.000 2.687 53 S HA 0.565 5.034 4.470 -0.002 0.000 0.283 53 S C 0.288 174.787 174.600 -0.169 0.000 1.170 53 S CA 0.109 58.359 58.200 0.084 0.000 1.008 53 S CB 1.300 64.524 63.200 0.040 0.000 1.026 53 S HN 1.821 nan 8.310 nan 0.000 0.541 54 S N 1.671 117.126 115.700 -0.408 0.000 2.589 54 S HA 0.408 4.877 4.470 -0.002 0.000 0.265 54 S C -2.141 172.257 174.600 -0.338 0.000 1.342 54 S CA -0.944 56.795 58.200 -0.768 0.000 1.005 54 S CB -0.511 62.355 63.200 -0.556 0.000 0.909 54 S HN 0.768 nan 8.310 nan 0.000 0.555 55 P HA 0.294 nan 4.420 nan 0.000 0.276 55 P C -1.371 175.523 177.300 -0.678 0.000 1.244 55 P CA -0.297 62.513 63.100 -0.483 0.000 0.801 55 P CB 0.193 31.726 31.700 -0.279 0.000 1.006 56 Y N -0.262 119.804 120.300 -0.391 0.000 2.487 56 Y HA 0.510 5.059 4.550 -0.002 0.000 0.337 56 Y C 0.101 175.481 175.900 -0.865 0.000 1.076 56 Y CA -0.280 57.575 58.100 -0.408 0.000 1.115 56 Y CB 1.335 39.791 38.460 -0.007 0.000 1.235 56 Y HN 0.279 nan 8.280 nan 0.000 0.468 57 Y N -0.389 119.771 120.300 -0.232 0.000 2.512 57 Y HA 0.381 4.930 4.550 -0.001 0.000 0.348 57 Y C -0.377 175.242 175.900 -0.469 0.000 0.990 57 Y CA -1.403 56.441 58.100 -0.427 0.000 1.033 57 Y CB 2.088 40.016 38.460 -0.888 0.000 1.259 57 Y HN 0.517 nan 8.280 nan 0.000 0.461 58 E N 3.341 123.479 120.200 -0.103 0.000 2.166 58 E HA 0.259 4.608 4.350 -0.002 0.000 0.275 58 E C -1.746 174.869 176.600 0.025 0.000 0.941 58 E CA -0.623 55.691 56.400 -0.144 0.000 0.784 58 E CB 1.437 31.089 29.700 -0.079 0.000 1.115 58 E HN 0.740 nan 8.360 nan 0.000 0.399 59 W N 6.364 127.499 121.300 -0.274 0.000 3.259 59 W HA 0.365 5.024 4.660 -0.002 0.000 0.331 59 W C -3.115 173.156 176.519 -0.413 0.000 1.144 59 W CA -2.145 55.055 57.345 -0.242 0.000 1.227 59 W CB 1.909 31.432 29.460 0.106 0.000 1.371 59 W HN 0.386 nan 8.180 nan 0.000 0.491 60 P HA 0.184 nan 4.420 nan 0.000 0.276 60 P C -0.486 176.325 177.300 -0.816 0.000 1.235 60 P CA 0.322 62.761 63.100 -1.101 0.000 0.772 60 P CB 1.092 31.903 31.700 -1.482 0.000 0.871 61 I N 4.336 124.601 120.570 -0.509 0.000 2.378 61 I HA 0.314 4.483 4.170 -0.002 0.000 0.291 61 I C -1.012 174.904 176.117 -0.335 0.000 0.992 61 I CA -1.009 60.040 61.300 -0.418 0.000 1.154 61 I CB 0.643 38.305 38.000 -0.564 0.000 1.315 61 I HN 0.107 nan 8.210 nan 0.000 0.448 62 L N 6.706 127.831 121.223 -0.164 0.000 2.295 62 L HA 0.363 4.702 4.340 -0.002 0.000 0.285 62 L C 1.438 178.424 176.870 0.193 0.000 1.035 62 L CA -0.518 54.329 54.840 0.011 0.000 0.806 62 L CB 1.729 43.805 42.059 0.028 0.000 1.214 62 L HN 0.722 nan 8.230 nan 0.000 0.426 63 S N -0.517 115.347 115.700 0.273 0.000 2.507 63 S HA -0.143 4.326 4.470 -0.002 0.000 0.235 63 S C 1.638 176.320 174.600 0.138 0.000 0.988 63 S CA 0.803 59.157 58.200 0.257 0.000 0.944 63 S CB -0.289 62.973 63.200 0.102 0.000 0.762 63 S HN 0.810 nan 8.310 nan 0.000 0.526 64 S N 0.316 116.082 115.700 0.110 0.000 2.561 64 S HA 0.376 4.845 4.470 -0.002 0.000 0.225 64 S C 1.748 176.395 174.600 0.078 0.000 0.977 64 S CA 0.572 58.816 58.200 0.073 0.000 0.926 64 S CB -0.805 62.430 63.200 0.058 0.000 0.769 64 S HN 1.430 nan 8.310 nan 0.000 0.533 65 G N 0.609 109.475 108.800 0.111 0.000 2.199 65 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.254 65 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.254 65 G C -0.323 174.623 174.900 0.077 0.000 0.982 65 G CA 0.218 45.379 45.100 0.101 0.000 0.632 65 G HN 0.605 nan 8.290 nan 0.000 0.529 66 D N -0.478 119.963 120.400 0.069 0.000 2.354 66 D HA 0.539 5.178 4.640 -0.002 0.000 0.247 66 D C 0.465 176.811 176.300 0.077 0.000 1.138 66 D CA -0.201 53.837 54.000 0.063 0.000 0.958 66 D CB 1.624 42.455 40.800 0.051 0.000 1.144 66 D HN 0.149 nan 8.370 nan 0.000 0.458 67 V N 1.731 121.703 119.914 0.097 0.000 2.439 67 V HA 0.093 4.212 4.120 -0.002 0.000 0.282 67 V C -0.517 175.679 176.094 0.170 0.000 1.039 67 V CA -0.729 61.671 62.300 0.166 0.000 0.913 67 V CB 0.838 32.776 31.823 0.191 0.000 0.983 67 V HN 0.436 nan 8.190 nan 0.000 0.460 68 Y N 4.243 124.551 120.300 0.013 0.000 2.717 68 Y HA 0.114 4.663 4.550 -0.001 0.000 0.330 68 Y C 1.310 177.263 175.900 0.089 0.000 1.217 68 Y CA 0.941 58.963 58.100 -0.131 0.000 1.506 68 Y CB 1.003 39.054 38.460 -0.682 0.000 1.268 68 Y HN 0.741 nan 8.280 nan 0.000 0.561 69 S N 2.363 117.762 115.700 -0.502 0.000 2.817 69 S HA 0.623 5.092 4.470 -0.002 0.000 0.262 69 S C 0.331 174.668 174.600 -0.437 0.000 1.051 69 S CA 0.017 58.056 58.200 -0.268 0.000 1.185 69 S CB 0.077 63.215 63.200 -0.103 0.000 1.152 69 S HN 1.428 nan 8.310 nan 0.000 0.653 70 G N -0.350 107.842 108.800 -1.012 0.000 2.359 70 G HA2 0.495 4.454 3.960 -0.002 0.000 0.303 70 G HA3 0.495 4.454 3.960 -0.002 0.000 0.303 70 G C 0.065 174.699 174.900 -0.444 0.000 1.293 70 G CA -0.041 44.708 45.100 -0.585 0.000 0.964 70 G HN 1.817 nan 8.290 nan 0.000 0.531 71 G N -1.290 107.462 108.800 -0.081 0.000 2.782 71 G HA2 0.275 4.234 3.960 -0.002 0.000 0.228 71 G HA3 0.275 4.234 3.960 -0.002 0.000 0.228 71 G C 0.572 175.591 174.900 0.198 0.000 1.372 71 G CA 0.774 45.892 45.100 0.032 0.000 0.862 71 G HN 2.268 nan 8.290 nan 0.000 0.547 72 S N 1.460 117.254 115.700 0.157 0.000 2.629 72 S HA 0.322 4.791 4.470 -0.002 0.000 0.302 72 S C 0.310 175.039 174.600 0.215 0.000 1.244 72 S CA 0.190 58.491 58.200 0.167 0.000 1.098 72 S CB 0.587 63.846 63.200 0.099 0.000 0.858 72 S HN 0.632 nan 8.310 nan 0.000 0.502 73 P HA 0.160 nan 4.420 nan 0.000 0.225 73 P C 1.019 178.246 177.300 -0.122 0.000 1.156 73 P CA 0.961 63.984 63.100 -0.129 0.000 0.787 73 P CB -0.577 30.977 31.700 -0.243 0.000 0.802 74 G N 0.310 109.114 108.800 0.007 0.000 2.693 74 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.226 74 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.226 74 G C 0.701 175.640 174.900 0.065 0.000 1.354 74 G CA -0.057 45.060 45.100 0.029 0.000 0.873 74 G HN 0.394 nan 8.290 nan 0.000 0.562 75 A N -0.867 122.008 122.820 0.092 0.000 2.343 75 A HA 0.480 4.799 4.320 -0.002 0.000 0.223 75 A C 0.592 178.205 177.584 0.050 0.000 1.214 75 A CA 1.296 53.433 52.037 0.167 0.000 0.900 75 A CB 0.179 19.294 19.000 0.191 0.000 0.942 75 A HN 0.612 nan 8.150 nan 0.000 0.507 76 D N 0.681 121.077 120.400 -0.007 0.000 2.193 76 D HA 0.566 5.205 4.640 -0.002 0.000 0.249 76 D C -0.073 176.088 176.300 -0.233 0.000 1.034 76 D CA 0.001 53.963 54.000 -0.064 0.000 0.902 76 D CB 1.035 41.864 40.800 0.048 0.000 1.182 76 D HN 0.065 nan 8.370 nan 0.000 0.436 77 R N 0.338 120.661 120.500 -0.295 0.000 2.740 77 R HA 0.553 4.892 4.340 -0.002 0.000 0.273 77 R C -1.177 174.888 176.300 -0.392 0.000 0.998 77 R CA -0.935 54.926 56.100 -0.397 0.000 0.900 77 R CB 1.672 31.672 30.300 -0.500 0.000 1.223 77 R HN 0.172 nan 8.270 nan 0.000 0.466 78 V N 1.788 121.522 119.914 -0.301 0.000 2.459 78 V HA 0.443 4.562 4.120 -0.002 0.000 0.295 78 V C -0.203 175.764 176.094 -0.211 0.000 1.029 78 V CA -0.824 61.341 62.300 -0.225 0.000 0.874 78 V CB 2.065 33.874 31.823 -0.023 0.000 0.985 78 V HN 0.408 nan 8.190 nan 0.000 0.438 79 V N 6.233 125.942 119.914 -0.342 0.000 2.409 79 V HA 0.593 4.712 4.120 -0.002 0.000 0.291 79 V C -0.442 175.482 176.094 -0.284 0.000 1.020 79 V CA -0.449 61.583 62.300 -0.447 0.000 0.848 79 V CB 1.042 32.429 31.823 -0.727 0.000 0.990 79 V HN 0.782 nan 8.190 nan 0.000 0.430 80 F N 3.282 123.180 119.950 -0.088 0.000 2.631 80 F HA 0.838 5.364 4.527 -0.001 0.000 0.328 80 F C -0.140 175.764 175.800 0.173 0.000 1.067 80 F CA -1.138 56.852 58.000 -0.018 0.000 0.969 80 F CB 1.257 40.249 39.000 -0.015 0.000 1.332 80 F HN 0.466 nan 8.300 nan 0.000 0.490 81 N N -0.160 118.769 118.700 0.382 0.000 2.671 81 N HA 0.212 4.951 4.740 -0.002 0.000 0.303 81 N C 0.502 176.323 175.510 0.519 0.000 1.277 81 N CA -0.399 52.855 53.050 0.339 0.000 0.933 81 N CB 0.705 39.295 38.487 0.171 0.000 1.190 81 N HN 0.813 nan 8.380 nan 0.000 0.600 82 E N -0.250 120.220 120.200 0.449 0.000 2.160 82 E HA -0.152 4.197 4.350 -0.002 0.000 0.195 82 E C 0.061 176.934 176.600 0.455 0.000 0.991 82 E CA 1.592 58.303 56.400 0.517 0.000 0.810 82 E CB -0.509 29.404 29.700 0.355 0.000 0.742 82 E HN 0.736 nan 8.360 nan 0.000 0.466 83 N N 0.269 119.107 118.700 0.229 0.000 2.346 83 N HA 0.101 4.840 4.740 -0.002 0.000 0.225 83 N C -0.593 174.825 175.510 -0.153 0.000 1.144 83 N CA 0.338 53.431 53.050 0.072 0.000 0.837 83 N CB -0.173 38.343 38.487 0.048 0.000 1.069 83 N HN 0.219 nan 8.380 nan 0.000 0.487 84 N N 0.847 119.329 118.700 -0.363 0.000 2.727 84 N HA -0.249 4.490 4.740 -0.002 0.000 0.249 84 N C -1.184 174.144 175.510 -0.303 0.000 1.048 84 N CA 0.266 52.852 53.050 -0.773 0.000 0.714 84 N CB -0.366 37.332 38.487 -1.315 0.000 0.959 84 N HN 0.446 nan 8.380 nan 0.000 0.544 85 Q N 0.641 120.396 119.800 -0.074 0.000 2.282 85 Q HA 0.346 4.685 4.340 -0.002 0.000 0.260 85 Q C -0.042 175.965 176.000 0.012 0.000 0.964 85 Q CA -0.755 55.027 55.803 -0.034 0.000 0.880 85 Q CB 2.063 30.803 28.738 0.004 0.000 1.286 85 Q HN 0.275 nan 8.270 nan 0.000 0.445 86 L N 2.077 123.280 121.223 -0.033 0.000 2.534 86 L HA 0.037 4.376 4.340 -0.002 0.000 0.271 86 L C 0.426 177.219 176.870 -0.129 0.000 1.178 86 L CA 0.259 55.060 54.840 -0.064 0.000 0.907 86 L CB 0.564 42.582 42.059 -0.068 0.000 1.164 86 L HN 0.929 nan 8.230 nan 0.000 0.482 87 A N 4.169 126.819 122.820 -0.284 0.000 1.920 87 A HA 0.536 4.855 4.320 -0.002 0.000 0.209 87 A C 0.769 177.844 177.584 -0.848 0.000 1.229 87 A CA 0.785 52.427 52.037 -0.658 0.000 0.671 87 A CB 0.109 18.498 19.000 -1.018 0.000 0.886 87 A HN 0.830 nan 8.150 nan 0.000 0.461 88 G N -2.409 105.963 108.800 -0.713 0.000 2.356 88 G HA2 0.463 4.422 3.960 -0.002 0.000 0.294 88 G HA3 0.463 4.422 3.960 -0.002 0.000 0.294 88 G C -1.910 172.705 174.900 -0.476 0.000 1.423 88 G CA -0.029 44.786 45.100 -0.476 0.000 0.806 88 G HN 0.560 nan 8.290 nan 0.000 0.527 89 V N 1.310 120.956 119.914 -0.447 0.000 2.444 89 V HA 0.694 4.813 4.120 -0.002 0.000 0.294 89 V C 0.324 176.201 176.094 -0.361 0.000 1.022 89 V CA -0.517 61.496 62.300 -0.477 0.000 0.850 89 V CB 0.841 32.248 31.823 -0.693 0.000 0.992 89 V HN 0.887 nan 8.190 nan 0.000 0.426 90 I N 1.532 121.876 120.570 -0.377 0.000 3.206 90 I HA 0.973 5.142 4.170 -0.002 0.000 0.313 90 I C -0.488 175.550 176.117 -0.132 0.000 1.103 90 I CA -0.581 60.539 61.300 -0.301 0.000 0.985 90 I CB 2.682 40.400 38.000 -0.470 0.000 1.240 90 I HN 0.555 nan 8.210 nan 0.000 0.464 91 T N -0.924 113.678 114.554 0.079 0.000 2.840 91 T HA 0.378 4.727 4.350 -0.002 0.000 0.317 91 T C 0.062 174.913 174.700 0.253 0.000 1.401 91 T CA -0.374 61.815 62.100 0.149 0.000 1.028 91 T CB 1.268 70.200 68.868 0.106 0.000 1.317 91 T HN 0.732 nan 8.240 nan 0.000 0.495 92 H N 1.416 120.616 119.070 0.216 0.000 2.436 92 H HA 0.130 4.685 4.556 -0.001 0.000 0.294 92 H C 0.844 176.202 175.328 0.051 0.000 1.048 92 H CA 0.920 56.984 56.048 0.027 0.000 1.353 92 H CB -0.206 29.513 29.762 -0.072 0.000 1.414 92 H HN 0.524 nan 8.280 nan 0.000 0.536 93 T N 1.001 115.667 114.554 0.186 0.000 2.666 93 T HA 0.190 4.539 4.350 -0.002 0.000 0.265 93 T C 1.201 175.964 174.700 0.105 0.000 1.009 93 T CA 1.064 63.236 62.100 0.119 0.000 1.238 93 T CB -0.277 68.647 68.868 0.093 0.000 0.969 93 T HN 0.692 nan 8.240 nan 0.000 0.515 94 G N 1.787 110.638 108.800 0.085 0.000 2.179 94 G HA2 0.041 4.000 3.960 -0.002 0.000 0.220 94 G HA3 0.041 4.000 3.960 -0.002 0.000 0.220 94 G C 0.103 175.055 174.900 0.086 0.000 0.990 94 G CA -0.190 44.955 45.100 0.076 0.000 0.646 94 G HN 1.125 nan 8.290 nan 0.000 0.517 95 A N -0.199 122.680 122.820 0.098 0.000 2.330 95 A HA 0.908 5.227 4.320 -0.002 0.000 0.329 95 A C 0.385 178.000 177.584 0.052 0.000 1.135 95 A CA 0.408 52.503 52.037 0.098 0.000 0.817 95 A CB 1.337 20.425 19.000 0.148 0.000 1.269 95 A HN 0.935 nan 8.150 nan 0.000 0.469 96 S N 0.011 115.735 115.700 0.040 0.000 2.586 96 S HA 0.580 5.049 4.470 -0.002 0.000 0.274 96 S C 1.165 175.751 174.600 -0.023 0.000 1.281 96 S CA 0.312 58.517 58.200 0.009 0.000 1.035 96 S CB 1.054 64.264 63.200 0.017 0.000 0.962 96 S HN 2.163 nan 8.310 nan 0.000 0.512 97 G N 3.052 111.821 108.800 -0.053 0.000 2.651 97 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.315 97 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.315 97 G C 0.214 175.007 174.900 -0.179 0.000 1.258 97 G CA 0.733 45.776 45.100 -0.094 0.000 1.002 97 G HN 0.764 nan 8.290 nan 0.000 0.551 98 N N 1.631 120.221 118.700 -0.183 0.000 2.320 98 N HA 0.170 4.909 4.740 -0.002 0.000 0.237 98 N C 0.450 175.831 175.510 -0.214 0.000 1.129 98 N CA -0.234 52.639 53.050 -0.296 0.000 0.854 98 N CB -0.047 38.319 38.487 -0.201 0.000 1.083 98 N HN 0.453 nan 8.380 nan 0.000 0.504 99 N N -0.173 118.467 118.700 -0.101 0.000 2.379 99 N HA 0.307 5.046 4.740 -0.002 0.000 0.260 99 N C -1.003 174.482 175.510 -0.042 0.000 1.254 99 N CA 0.109 53.169 53.050 0.017 0.000 0.958 99 N CB 0.741 39.301 38.487 0.121 0.000 1.208 99 N HN -0.083 nan 8.380 nan 0.000 0.532 100 F N -0.274 119.870 119.950 0.323 0.000 2.620 100 F HA 0.540 5.066 4.527 -0.001 0.000 0.320 100 F C 0.023 176.065 175.800 0.403 0.000 1.069 100 F CA -0.879 57.312 58.000 0.318 0.000 0.953 100 F CB 1.435 40.643 39.000 0.347 0.000 1.322 100 F HN 0.075 nan 8.300 nan 0.000 0.479 101 V N -2.032 118.228 119.914 0.578 0.000 3.078 101 V HA 0.589 4.708 4.120 -0.002 0.000 0.311 101 V C -0.782 175.423 176.094 0.185 0.000 1.138 101 V CA -1.123 61.449 62.300 0.454 0.000 1.007 101 V CB 1.731 33.703 31.823 0.248 0.000 1.045 101 V HN 0.765 nan 8.190 nan 0.000 0.432 102 E N 0.706 120.891 120.200 -0.026 0.000 2.366 102 E HA 0.339 4.688 4.350 -0.002 0.000 0.266 102 E C -0.774 175.789 176.600 -0.063 0.000 1.051 102 E CA -0.375 55.861 56.400 -0.274 0.000 0.884 102 E CB 1.265 30.772 29.700 -0.320 0.000 1.006 102 E HN 0.839 nan 8.360 nan 0.000 0.417 103 c N 2.890 121.459 118.600 -0.052 0.000 2.452 103 c HA 0.236 4.805 4.570 -0.002 0.000 0.379 103 c C 1.059 175.213 174.090 0.106 0.000 1.275 103 c CA -0.639 55.725 56.329 0.058 0.000 2.056 103 c CB -0.180 42.390 42.510 0.099 0.000 2.506 103 c HN 0.725 nan 8.230 nan 0.000 0.560 104 T N 0.000 114.607 114.554 0.088 0.000 3.816 104 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 104 T CA 0.000 62.133 62.100 0.054 0.000 1.349 104 T CB 0.000 68.885 68.868 0.028 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658