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 1trq_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEYP 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 0.000 177.570 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 2 c N 0.866 119.447 118.600 -0.033 0.000 2.330 2 c HA 0.548 5.118 4.570 0.001 0.000 0.344 2 c C 1.001 175.059 174.090 -0.054 0.000 1.273 2 c CA -0.350 55.964 56.329 -0.026 0.000 1.879 2 c CB 0.409 42.898 42.510 -0.034 0.000 2.376 2 c HN 0.809 nan 8.230 nan 0.000 0.534 3 D N -0.060 120.317 120.400 -0.039 0.000 2.289 3 D HA 0.051 4.691 4.640 0.001 0.000 0.207 3 D C -0.556 175.452 176.300 -0.486 0.000 0.966 3 D CA 1.405 55.286 54.000 -0.197 0.000 0.868 3 D CB 0.315 41.065 40.800 -0.083 0.000 0.943 3 D HN 0.673 nan 8.370 nan 0.000 0.514 4 Y N -0.644 119.680 120.300 0.039 0.000 2.399 4 Y HA 0.220 4.771 4.550 0.001 0.000 0.327 4 Y C -0.522 175.399 175.900 0.035 0.000 1.111 4 Y CA -0.795 57.339 58.100 0.056 0.000 1.047 4 Y CB 2.091 40.627 38.460 0.126 0.000 1.259 4 Y HN -0.415 nan 8.280 nan 0.000 0.434 5 T N 2.583 117.224 114.554 0.144 0.000 2.791 5 T HA 0.349 4.700 4.350 0.001 0.000 0.288 5 T C -0.824 173.926 174.700 0.083 0.000 0.999 5 T CA -0.439 61.693 62.100 0.054 0.000 0.952 5 T CB 0.128 68.995 68.868 -0.001 0.000 0.938 5 T HN 0.647 nan 8.240 nan 0.000 0.444 6 c N 4.242 122.885 118.600 0.072 0.000 2.170 6 c HA 0.733 5.304 4.570 0.001 0.000 0.339 6 c C 1.736 175.853 174.090 0.045 0.000 1.056 6 c CA -0.234 56.156 56.329 0.102 0.000 1.535 6 c CB -1.310 41.327 42.510 0.212 0.000 1.785 6 c HN 1.283 nan 8.230 nan 0.000 0.440 7 G N 3.723 112.545 108.800 0.038 0.000 2.620 7 G HA2 -0.332 3.629 3.960 0.001 0.000 0.315 7 G HA3 -0.332 3.629 3.960 0.001 0.000 0.315 7 G C 1.356 176.250 174.900 -0.009 0.000 1.179 7 G CA 0.776 45.889 45.100 0.021 0.000 0.971 7 G HN 0.547 nan 8.290 nan 0.000 0.544 8 S N 1.713 117.402 115.700 -0.019 0.000 2.425 8 S HA 0.089 4.560 4.470 0.001 0.000 0.225 8 S C 0.962 175.505 174.600 -0.096 0.000 1.024 8 S CA 0.496 58.671 58.200 -0.042 0.000 0.951 8 S CB -0.170 63.014 63.200 -0.028 0.000 0.796 8 S HN 0.627 nan 8.310 nan 0.000 0.498 9 N N 1.496 120.115 118.700 -0.135 0.000 2.483 9 N HA 0.089 4.829 4.740 0.001 0.000 0.264 9 N C -0.719 174.497 175.510 -0.490 0.000 1.197 9 N CA 0.221 53.071 53.050 -0.333 0.000 0.927 9 N CB 0.741 39.026 38.487 -0.338 0.000 1.065 9 N HN 0.193 nan 8.380 nan 0.000 0.461 10 c N 4.598 122.872 118.600 -0.544 0.000 2.298 10 c HA 0.551 5.121 4.570 0.001 0.000 0.323 10 c C -1.087 172.709 174.090 -0.490 0.000 1.284 10 c CA -0.589 55.510 56.329 -0.384 0.000 1.577 10 c CB -1.436 40.967 42.510 -0.179 0.000 2.249 10 c HN 0.570 nan 8.230 nan 0.000 0.497 11 Y N 3.450 123.794 120.300 0.073 0.000 2.485 11 Y HA 0.598 5.149 4.550 0.001 0.000 0.345 11 Y C 0.637 176.605 175.900 0.113 0.000 0.998 11 Y CA -0.550 57.600 58.100 0.083 0.000 1.059 11 Y CB 1.737 40.242 38.460 0.076 0.000 1.234 11 Y HN 0.718 nan 8.280 nan 0.000 0.461 12 S N -0.370 115.483 115.700 0.254 0.000 2.745 12 S HA 0.328 4.799 4.470 0.001 0.000 0.292 12 S C 0.924 175.640 174.600 0.193 0.000 1.133 12 S CA -0.288 58.012 58.200 0.166 0.000 0.998 12 S CB 1.541 64.798 63.200 0.096 0.000 1.087 12 S HN 0.599 nan 8.310 nan 0.000 0.551 13 S N 0.600 116.386 115.700 0.143 0.000 2.423 13 S HA -0.053 4.417 4.470 0.001 0.000 0.231 13 S C 1.988 176.628 174.600 0.066 0.000 1.014 13 S CA 1.240 59.523 58.200 0.138 0.000 0.965 13 S CB -0.697 62.559 63.200 0.094 0.000 0.785 13 S HN 0.722 nan 8.310 nan 0.000 0.495 14 S N 0.932 116.663 115.700 0.052 0.000 2.399 14 S HA -0.119 4.351 4.470 0.001 0.000 0.231 14 S C 1.510 176.120 174.600 0.016 0.000 1.022 14 S CA 1.110 59.325 58.200 0.024 0.000 0.983 14 S CB -0.360 62.855 63.200 0.025 0.000 0.803 14 S HN 0.496 nan 8.310 nan 0.000 0.480 15 D N 0.728 121.152 120.400 0.040 0.000 2.075 15 D HA -0.074 4.566 4.640 0.001 0.000 0.196 15 D C 2.164 178.420 176.300 -0.073 0.000 0.985 15 D CA 1.285 55.294 54.000 0.015 0.000 0.834 15 D CB -0.693 40.168 40.800 0.102 0.000 0.987 15 D HN 0.228 nan 8.370 nan 0.000 0.452 16 V N 1.032 120.886 119.914 -0.100 0.000 2.317 16 V HA -0.265 3.856 4.120 0.001 0.000 0.251 16 V C 2.634 178.644 176.094 -0.140 0.000 1.065 16 V CA 1.894 64.078 62.300 -0.194 0.000 1.049 16 V CB -0.612 31.076 31.823 -0.225 0.000 0.651 16 V HN 0.142 nan 8.190 nan 0.000 0.450 17 S N -1.177 114.471 115.700 -0.087 0.000 2.402 17 S HA -0.175 4.296 4.470 0.001 0.000 0.229 17 S C 2.068 176.612 174.600 -0.093 0.000 1.021 17 S CA 1.904 60.051 58.200 -0.089 0.000 0.974 17 S CB -0.256 62.908 63.200 -0.060 0.000 0.800 17 S HN 0.737 nan 8.310 nan 0.000 0.484 18 T N 1.499 116.012 114.554 -0.067 0.000 2.896 18 T HA 0.118 4.469 4.350 0.001 0.000 0.263 18 T C 2.022 176.691 174.700 -0.052 0.000 1.050 18 T CA 1.051 63.120 62.100 -0.052 0.000 1.140 18 T CB -0.348 68.507 68.868 -0.021 0.000 0.877 18 T HN 0.426 nan 8.240 nan 0.000 0.457 19 A N 1.095 123.888 122.820 -0.046 0.000 1.930 19 A HA -0.091 4.229 4.320 0.001 0.000 0.217 19 A C 2.225 179.775 177.584 -0.056 0.000 1.175 19 A CA 1.393 53.442 52.037 0.020 0.000 0.627 19 A CB -0.575 18.427 19.000 0.003 0.000 0.815 19 A HN 0.500 nan 8.150 nan 0.000 0.443 20 Q N -0.647 119.078 119.800 -0.125 0.000 2.167 20 Q HA -0.067 4.274 4.340 0.001 0.000 0.202 20 Q C 2.111 177.899 176.000 -0.352 0.000 0.970 20 Q CA 1.173 56.840 55.803 -0.226 0.000 0.855 20 Q CB -0.230 28.375 28.738 -0.222 0.000 0.911 20 Q HN 0.620 nan 8.270 nan 0.000 0.438 21 A N 0.443 123.119 122.820 -0.240 0.000 1.929 21 A HA 0.013 4.333 4.320 0.001 0.000 0.216 21 A C 2.195 179.656 177.584 -0.205 0.000 1.176 21 A CA 1.282 53.194 52.037 -0.208 0.000 0.628 21 A CB -0.612 18.307 19.000 -0.135 0.000 0.816 21 A HN 0.490 nan 8.150 nan 0.000 0.444 22 A N -0.281 122.404 122.820 -0.225 0.000 1.873 22 A HA 0.164 4.485 4.320 0.001 0.000 0.215 22 A C 2.406 179.695 177.584 -0.492 0.000 1.186 22 A CA 1.836 53.710 52.037 -0.271 0.000 0.616 22 A CB -1.396 17.491 19.000 -0.189 0.000 0.823 22 A HN 0.676 nan 8.150 nan 0.000 0.442 23 G N -1.882 106.473 108.800 -0.741 0.000 2.421 23 G HA2 -0.283 3.678 3.960 0.001 0.000 0.216 23 G HA3 -0.283 3.678 3.960 0.001 0.000 0.216 23 G C 1.578 176.376 174.900 -0.170 0.000 1.171 23 G CA 1.310 46.007 45.100 -0.672 0.000 0.775 23 G HN 0.553 nan 8.290 nan 0.000 0.543 24 Y N 1.307 121.271 120.300 -0.559 0.000 2.373 24 Y HA 0.054 4.604 4.550 0.001 0.000 0.293 24 Y C 2.658 178.468 175.900 -0.150 0.000 1.129 24 Y CA 1.630 59.464 58.100 -0.443 0.000 1.226 24 Y CB 0.057 38.071 38.460 -0.744 0.000 1.000 24 Y HN 0.188 nan 8.280 nan 0.000 0.549 25 K N 0.618 120.950 120.400 -0.114 0.000 2.001 25 K HA -0.118 4.202 4.320 0.001 0.000 0.208 25 K C 1.862 178.393 176.600 -0.116 0.000 1.048 25 K CA 1.931 58.155 56.287 -0.106 0.000 0.932 25 K CB -0.804 31.643 32.500 -0.089 0.000 0.715 25 K HN 0.416 nan 8.250 nan 0.000 0.437 26 L N -0.068 121.098 121.223 -0.095 0.000 2.083 26 L HA -0.184 4.156 4.340 0.001 0.000 0.209 26 L C 2.524 179.368 176.870 -0.043 0.000 1.083 26 L CA 1.773 56.592 54.840 -0.036 0.000 0.752 26 L CB -0.564 41.505 42.059 0.017 0.000 0.899 26 L HN 0.436 nan 8.230 nan 0.000 0.433 27 H N -0.061 118.917 119.070 -0.155 0.000 2.423 27 H HA -0.144 4.413 4.556 0.001 0.000 0.297 27 H C 2.145 177.280 175.328 -0.320 0.000 1.075 27 H CA 1.610 57.522 56.048 -0.227 0.000 1.342 27 H CB 0.223 29.843 29.762 -0.237 0.000 1.395 27 H HN 0.302 nan 8.280 nan 0.000 0.530 28 E N -0.386 119.558 120.200 -0.426 0.000 2.072 28 E HA -0.124 4.227 4.350 0.001 0.000 0.191 28 E C 1.079 177.511 176.600 -0.281 0.000 0.985 28 E CA 1.193 57.342 56.400 -0.419 0.000 0.801 28 E CB 0.188 29.711 29.700 -0.295 0.000 0.750 28 E HN 0.644 nan 8.360 nan 0.000 0.452 29 D N -0.982 119.301 120.400 -0.195 0.000 2.349 29 D HA 0.036 4.676 4.640 0.001 0.000 0.215 29 D C 0.886 177.117 176.300 -0.116 0.000 1.016 29 D CA 0.803 54.727 54.000 -0.126 0.000 0.870 29 D CB 0.605 41.357 40.800 -0.080 0.000 0.917 29 D HN 0.270 nan 8.370 nan 0.000 0.524 30 G N 1.499 110.207 108.800 -0.153 0.000 2.256 30 G HA2 -0.279 3.682 3.960 0.001 0.000 0.272 30 G HA3 -0.279 3.682 3.960 0.001 0.000 0.272 30 G C -0.191 174.688 174.900 -0.035 0.000 1.076 30 G CA -0.037 44.998 45.100 -0.109 0.000 0.882 30 G HN 0.325 nan 8.290 nan 0.000 0.497 31 E N -0.307 119.885 120.200 -0.013 0.000 2.244 31 E HA 0.744 5.094 4.350 0.001 0.000 0.266 31 E C 0.580 177.234 176.600 0.090 0.000 0.914 31 E CA -0.144 56.276 56.400 0.032 0.000 0.794 31 E CB 1.660 31.375 29.700 0.024 0.000 1.210 31 E HN 0.379 nan 8.360 nan 0.000 0.414 32 T N -1.847 112.775 114.554 0.113 0.000 2.883 32 T HA 0.779 5.130 4.350 0.001 0.000 0.284 32 T C -0.715 174.104 174.700 0.199 0.000 1.041 32 T CA -0.827 61.379 62.100 0.177 0.000 1.007 32 T CB 1.371 70.330 68.868 0.151 0.000 1.220 32 T HN 0.221 nan 8.240 nan 0.000 0.552 33 V N 0.041 120.117 119.914 0.270 0.000 2.823 33 V HA 0.671 4.791 4.120 0.001 0.000 0.296 33 V C 0.126 176.444 176.094 0.374 0.000 1.250 33 V CA 0.674 63.142 62.300 0.279 0.000 0.939 33 V CB 1.091 33.109 31.823 0.324 0.000 1.062 33 V HN 1.795 nan 8.190 nan 0.000 0.433 34 G N 4.109 113.063 108.800 0.256 0.000 2.661 34 G HA2 -0.041 3.920 3.960 0.001 0.000 0.685 34 G HA3 -0.041 3.920 3.960 0.001 0.000 0.685 34 G C 0.491 175.499 174.900 0.179 0.000 1.298 34 G CA 0.053 45.339 45.100 0.309 0.000 0.855 34 G HN 1.593 nan 8.290 nan 0.000 0.560 35 S N -0.437 115.356 115.700 0.156 0.000 2.561 35 S HA 0.038 4.508 4.470 0.001 0.000 0.225 35 S C 1.316 175.932 174.600 0.027 0.000 0.977 35 S CA 1.062 59.310 58.200 0.081 0.000 0.926 35 S CB 0.099 63.346 63.200 0.079 0.000 0.769 35 S HN 0.597 nan 8.310 nan 0.000 0.533 36 N N 1.088 119.775 118.700 -0.022 0.000 2.205 36 N HA 0.196 4.937 4.740 0.001 0.000 0.201 36 N C -0.603 174.723 175.510 -0.307 0.000 1.128 36 N CA 0.109 53.023 53.050 -0.227 0.000 0.867 36 N CB 0.471 38.749 38.487 -0.348 0.000 0.996 36 N HN 0.163 nan 8.380 nan 0.000 0.503 37 S N 1.188 116.827 115.700 -0.103 0.000 3.477 37 S HA -0.208 4.263 4.470 0.001 0.000 0.426 37 S C -0.782 173.857 174.600 0.065 0.000 0.874 37 S CA 0.332 58.551 58.200 0.031 0.000 1.341 37 S CB -1.577 61.653 63.200 0.050 0.000 0.917 37 S HN 0.311 nan 8.310 nan 0.000 0.607 38 Y N 1.670 122.120 120.300 0.250 0.000 2.310 38 Y HA 0.497 5.048 4.550 0.001 0.000 0.326 38 Y C -1.581 174.559 175.900 0.400 0.000 1.151 38 Y CA -2.205 56.006 58.100 0.185 0.000 1.195 38 Y CB 0.685 39.061 38.460 -0.140 0.000 1.210 38 Y HN 0.173 nan 8.280 nan 0.000 0.483 39 P HA 0.228 nan 4.420 nan 0.000 0.281 39 P C -1.202 176.317 177.300 0.366 0.000 1.249 39 P CA -0.164 63.240 63.100 0.507 0.000 0.810 39 P CB 1.518 33.502 31.700 0.473 0.000 1.008 40 H N -1.627 117.665 119.070 0.370 0.000 2.941 40 H HA 0.601 5.157 4.556 0.001 0.000 0.344 40 H C -0.598 174.873 175.328 0.239 0.000 1.235 40 H CA -1.321 54.893 56.048 0.278 0.000 1.149 40 H CB 0.607 30.445 29.762 0.126 0.000 1.885 40 H HN 0.129 nan 8.280 nan 0.000 0.558 41 K N 0.284 120.895 120.400 0.352 0.000 2.326 41 K HA 0.140 4.460 4.320 0.001 0.000 0.275 41 K C -1.312 175.386 176.600 0.163 0.000 1.018 41 K CA -0.400 55.884 56.287 -0.005 0.000 0.962 41 K CB 0.294 32.720 32.500 -0.124 0.000 0.953 41 K HN 0.610 nan 8.250 nan 0.000 0.475 42 Y N 3.333 123.580 120.300 -0.088 0.000 2.331 42 Y HA 0.204 4.755 4.550 0.001 0.000 0.338 42 Y C 0.169 176.041 175.900 -0.047 0.000 0.976 42 Y CA -0.344 57.730 58.100 -0.042 0.000 1.137 42 Y CB 0.934 39.365 38.460 -0.049 0.000 1.172 42 Y HN 0.739 nan 8.280 nan 0.000 0.478 43 N N 3.427 121.700 118.700 -0.712 0.000 2.251 43 N HA -0.050 4.691 4.740 0.001 0.000 0.181 43 N C -0.189 174.982 175.510 -0.566 0.000 1.019 43 N CA 0.984 53.720 53.050 -0.523 0.000 0.862 43 N CB -0.032 38.235 38.487 -0.367 0.000 0.992 43 N HN 0.849 nan 8.380 nan 0.000 0.429 44 N N -1.908 116.127 118.700 -1.109 0.000 3.006 44 N HA -0.160 4.580 4.740 0.001 0.000 0.246 44 N C -0.487 174.840 175.510 -0.305 0.000 1.128 44 N CA -0.213 52.423 53.050 -0.690 0.000 0.697 44 N CB -1.073 37.250 38.487 -0.274 0.000 1.057 44 N HN 0.179 nan 8.380 nan 0.000 0.557 45 Y N 0.017 120.125 120.300 -0.320 0.000 2.315 45 Y HA -0.148 4.403 4.550 0.001 0.000 0.288 45 Y C 2.205 177.972 175.900 -0.221 0.000 1.154 45 Y CA 1.224 59.209 58.100 -0.192 0.000 1.229 45 Y CB -0.387 38.010 38.460 -0.105 0.000 0.980 45 Y HN 0.322 nan 8.280 nan 0.000 0.540 46 E N -0.452 119.623 120.200 -0.209 0.000 2.031 46 E HA -0.020 4.331 4.350 0.001 0.000 0.193 46 E C 2.177 178.506 176.600 -0.452 0.000 0.994 46 E CA 1.605 57.724 56.400 -0.469 0.000 0.800 46 E CB -0.688 28.285 29.700 -1.213 0.000 0.752 46 E HN 0.421 nan 8.360 nan 0.000 0.447 47 G N -1.042 107.493 108.800 -0.441 0.000 2.148 47 G HA2 -0.221 3.740 3.960 0.001 0.000 0.203 47 G HA3 -0.221 3.740 3.960 0.001 0.000 0.203 47 G C -0.184 174.581 174.900 -0.225 0.000 0.993 47 G CA -0.213 44.734 45.100 -0.254 0.000 0.661 47 G HN 0.100 nan 8.290 nan 0.000 0.518 48 F N 1.234 121.041 119.950 -0.238 0.000 2.628 48 F HA 0.334 4.862 4.527 0.001 0.000 0.362 48 F C 1.102 176.681 175.800 -0.369 0.000 1.148 48 F CA 0.020 57.822 58.000 -0.331 0.000 1.352 48 F CB 0.429 39.107 39.000 -0.536 0.000 1.081 48 F HN 0.178 nan 8.300 nan 0.000 0.605 49 D N 2.607 123.019 120.400 0.019 0.000 2.564 49 D HA 0.205 4.845 4.640 0.001 0.000 0.226 49 D C -0.627 175.753 176.300 0.133 0.000 1.149 49 D CA -0.340 53.683 54.000 0.039 0.000 0.994 49 D CB -0.381 40.456 40.800 0.061 0.000 1.029 49 D HN 0.078 nan 8.370 nan 0.000 0.517 50 F N 1.316 121.329 119.950 0.105 0.000 2.595 50 F HA 0.033 4.561 4.527 0.001 0.000 0.359 50 F C 1.970 177.814 175.800 0.074 0.000 1.147 50 F CA -0.433 57.589 58.000 0.038 0.000 1.341 50 F CB 0.713 39.684 39.000 -0.048 0.000 1.104 50 F HN 0.262 nan 8.300 nan 0.000 0.603 51 S N 0.639 116.489 115.700 0.249 0.000 2.436 51 S HA 0.002 4.473 4.470 0.001 0.000 0.228 51 S C 0.751 175.451 174.600 0.166 0.000 1.014 51 S CA 0.145 58.439 58.200 0.156 0.000 0.950 51 S CB 0.085 63.340 63.200 0.093 0.000 0.784 51 S HN 0.319 nan 8.310 nan 0.000 0.504 52 V N 1.204 121.236 119.914 0.197 0.000 2.863 52 V HA 0.375 4.496 4.120 0.001 0.000 0.307 52 V C 0.453 176.750 176.094 0.339 0.000 1.061 52 V CA -0.454 61.970 62.300 0.207 0.000 1.024 52 V CB 1.860 33.762 31.823 0.131 0.000 1.049 52 V HN 0.250 nan 8.190 nan 0.000 0.471 53 S N 2.054 117.892 115.700 0.230 0.000 2.592 53 S HA 0.263 4.734 4.470 0.001 0.000 0.271 53 S C 0.188 174.793 174.600 0.008 0.000 1.326 53 S CA -0.117 58.167 58.200 0.141 0.000 1.024 53 S CB 1.011 64.257 63.200 0.077 0.000 0.921 53 S HN 0.863 nan 8.310 nan 0.000 0.527 54 S N 2.278 117.845 115.700 -0.222 0.000 2.632 54 S HA 0.578 5.048 4.470 0.001 0.000 0.267 54 S C -2.245 172.185 174.600 -0.282 0.000 1.276 54 S CA -1.239 56.591 58.200 -0.616 0.000 0.998 54 S CB 0.245 63.173 63.200 -0.452 0.000 0.953 54 S HN 0.617 nan 8.310 nan 0.000 0.547 55 P HA 0.435 nan 4.420 nan 0.000 0.284 55 P C -1.534 175.418 177.300 -0.579 0.000 1.287 55 P CA -0.443 62.355 63.100 -0.503 0.000 0.824 55 P CB 0.396 31.918 31.700 -0.298 0.000 1.180 56 Y N -1.304 118.848 120.300 -0.246 0.000 2.528 56 Y HA 0.562 5.113 4.550 0.001 0.000 0.335 56 Y C -0.140 175.338 175.900 -0.704 0.000 1.093 56 Y CA -0.391 57.549 58.100 -0.266 0.000 1.134 56 Y CB 1.287 39.786 38.460 0.066 0.000 1.253 56 Y HN 0.240 nan 8.280 nan 0.000 0.478 57 Y N -0.357 119.795 120.300 -0.248 0.000 2.470 57 Y HA 0.399 4.950 4.550 0.001 0.000 0.341 57 Y C -0.495 175.129 175.900 -0.461 0.000 1.021 57 Y CA -1.398 56.447 58.100 -0.424 0.000 1.025 57 Y CB 2.109 40.059 38.460 -0.851 0.000 1.266 57 Y HN 0.573 nan 8.280 nan 0.000 0.448 58 E N 1.513 121.660 120.200 -0.089 0.000 2.235 58 E HA 0.673 5.023 4.350 0.001 0.000 0.265 58 E C -1.985 174.637 176.600 0.036 0.000 0.940 58 E CA -1.085 55.239 56.400 -0.127 0.000 0.819 58 E CB 3.111 32.698 29.700 -0.188 0.000 1.206 58 E HN 0.566 nan 8.360 nan 0.000 0.409 59 Y N 0.642 120.845 120.300 -0.161 0.000 2.436 59 Y HA 0.294 4.845 4.550 0.001 0.000 0.327 59 Y C -2.878 172.824 175.900 -0.329 0.000 1.138 59 Y CA -2.210 55.792 58.100 -0.163 0.000 1.042 59 Y CB 2.304 40.794 38.460 0.050 0.000 1.302 59 Y HN 0.470 nan 8.280 nan 0.000 0.439 60 P HA 0.193 nan 4.420 nan 0.000 0.267 60 P C -0.973 176.077 177.300 -0.417 0.000 1.200 60 P CA 0.325 62.950 63.100 -0.790 0.000 0.772 60 P CB 0.786 31.744 31.700 -1.236 0.000 0.855 61 I N 2.970 123.343 120.570 -0.329 0.000 2.418 61 I HA 0.315 4.486 4.170 0.001 0.000 0.287 61 I C -1.206 174.781 176.117 -0.217 0.000 1.008 61 I CA -0.761 60.353 61.300 -0.311 0.000 1.104 61 I CB 0.646 38.316 38.000 -0.549 0.000 1.264 61 I HN 0.105 nan 8.210 nan 0.000 0.438 62 L N 6.543 127.720 121.223 -0.077 0.000 2.325 62 L HA 0.399 4.739 4.340 0.001 0.000 0.279 62 L C 1.466 178.463 176.870 0.212 0.000 1.054 62 L CA -0.388 54.491 54.840 0.065 0.000 0.804 62 L CB 1.861 43.969 42.059 0.082 0.000 1.200 62 L HN 0.817 nan 8.230 nan 0.000 0.436 63 S N -0.477 115.369 115.700 0.243 0.000 2.447 63 S HA -0.147 4.324 4.470 0.001 0.000 0.233 63 S C 1.753 176.439 174.600 0.142 0.000 1.006 63 S CA 0.965 59.304 58.200 0.232 0.000 0.957 63 S CB -0.225 63.040 63.200 0.109 0.000 0.773 63 S HN 0.803 nan 8.310 nan 0.000 0.507 64 S N 0.695 116.464 115.700 0.115 0.000 2.428 64 S HA 0.335 4.806 4.470 0.001 0.000 0.230 64 S C 1.884 176.533 174.600 0.082 0.000 1.014 64 S CA 0.819 59.066 58.200 0.078 0.000 0.957 64 S CB -0.995 62.245 63.200 0.066 0.000 0.784 64 S HN 1.517 nan 8.310 nan 0.000 0.499 65 G N 1.648 110.512 108.800 0.107 0.000 2.194 65 G HA2 -0.226 3.735 3.960 0.001 0.000 0.236 65 G HA3 -0.226 3.735 3.960 0.001 0.000 0.236 65 G C -0.401 174.539 174.900 0.067 0.000 0.987 65 G CA -0.008 45.148 45.100 0.093 0.000 0.635 65 G HN 0.810 nan 8.290 nan 0.000 0.520 66 D N 0.416 120.855 120.400 0.065 0.000 2.339 66 D HA 0.503 5.144 4.640 0.001 0.000 0.245 66 D C 0.512 176.855 176.300 0.071 0.000 1.115 66 D CA -0.696 53.338 54.000 0.056 0.000 0.917 66 D CB 1.660 42.486 40.800 0.043 0.000 1.192 66 D HN 0.218 nan 8.370 nan 0.000 0.428 67 V N 1.357 121.316 119.914 0.074 0.000 2.649 67 V HA 0.048 4.169 4.120 0.001 0.000 0.292 67 V C -0.372 175.809 176.094 0.143 0.000 1.055 67 V CA -0.691 61.682 62.300 0.122 0.000 1.023 67 V CB 0.606 32.497 31.823 0.113 0.000 0.992 67 V HN 0.531 nan 8.190 nan 0.000 0.480 68 Y N 3.979 124.315 120.300 0.060 0.000 2.526 68 Y HA 0.252 4.803 4.550 0.001 0.000 0.330 68 Y C 1.115 177.061 175.900 0.076 0.000 1.156 68 Y CA 0.610 58.704 58.100 -0.011 0.000 1.419 68 Y CB 1.043 39.365 38.460 -0.231 0.000 1.250 68 Y HN 0.687 nan 8.280 nan 0.000 0.540 69 S N 2.580 117.904 115.700 -0.627 0.000 3.053 69 S HA 0.605 5.075 4.470 0.001 0.000 0.255 69 S C 0.105 174.363 174.600 -0.570 0.000 0.976 69 S CA -0.112 57.847 58.200 -0.401 0.000 1.159 69 S CB 0.014 63.127 63.200 -0.146 0.000 1.110 69 S HN 1.408 nan 8.310 nan 0.000 0.633 70 G N -0.532 107.526 108.800 -1.236 0.000 2.334 70 G HA2 0.514 4.475 3.960 0.001 0.000 0.566 70 G HA3 0.514 4.475 3.960 0.001 0.000 0.566 70 G C -0.003 174.697 174.900 -0.334 0.000 1.413 70 G CA -0.054 44.702 45.100 -0.574 0.000 0.993 70 G HN 1.778 nan 8.290 nan 0.000 0.642 71 G N -0.891 107.919 108.800 0.018 0.000 2.587 71 G HA2 0.309 4.270 3.960 0.001 0.000 0.212 71 G HA3 0.309 4.270 3.960 0.001 0.000 0.212 71 G C 0.558 175.623 174.900 0.275 0.000 1.327 71 G CA 0.663 45.828 45.100 0.109 0.000 0.898 71 G HN 2.275 nan 8.290 nan 0.000 0.551 72 S N 1.750 117.569 115.700 0.199 0.000 2.546 72 S HA 0.402 4.872 4.470 0.001 0.000 0.290 72 S C -0.031 174.707 174.600 0.230 0.000 1.262 72 S CA 0.127 58.435 58.200 0.181 0.000 1.083 72 S CB 0.767 64.033 63.200 0.109 0.000 0.859 72 S HN 0.585 nan 8.310 nan 0.000 0.495 73 P HA 0.196 nan 4.420 nan 0.000 0.236 73 P C 0.959 178.159 177.300 -0.167 0.000 1.177 73 P CA 0.808 63.751 63.100 -0.261 0.000 0.773 73 P CB -0.514 30.938 31.700 -0.414 0.000 0.878 74 G N 0.411 109.201 108.800 -0.015 0.000 2.642 74 G HA2 -0.109 3.852 3.960 0.001 0.000 0.231 74 G HA3 -0.109 3.852 3.960 0.001 0.000 0.231 74 G C 0.758 175.682 174.900 0.039 0.000 1.338 74 G CA -0.042 45.069 45.100 0.018 0.000 0.883 74 G HN 0.363 nan 8.290 nan 0.000 0.570 75 A N -1.042 121.820 122.820 0.071 0.000 2.229 75 A HA 0.459 4.779 4.320 0.001 0.000 0.211 75 A C 0.655 178.309 177.584 0.116 0.000 1.193 75 A CA 1.435 53.552 52.037 0.134 0.000 0.879 75 A CB 0.176 19.248 19.000 0.120 0.000 0.911 75 A HN 0.656 nan 8.150 nan 0.000 0.492 76 D N 0.858 121.293 120.400 0.059 0.000 2.225 76 D HA 0.523 5.164 4.640 0.001 0.000 0.249 76 D C -0.151 176.077 176.300 -0.120 0.000 1.052 76 D CA -0.023 53.986 54.000 0.015 0.000 0.909 76 D CB 1.026 41.880 40.800 0.090 0.000 1.186 76 D HN 0.098 nan 8.370 nan 0.000 0.431 77 R N 0.334 120.734 120.500 -0.167 0.000 2.771 77 R HA 0.571 4.911 4.340 0.001 0.000 0.274 77 R C -1.136 174.959 176.300 -0.343 0.000 0.987 77 R CA -1.062 54.870 56.100 -0.280 0.000 0.908 77 R CB 2.247 32.355 30.300 -0.321 0.000 1.213 77 R HN 0.293 nan 8.270 nan 0.000 0.468 78 V N 2.161 121.895 119.914 -0.299 0.000 2.417 78 V HA 0.445 4.565 4.120 0.001 0.000 0.291 78 V C -0.834 175.110 176.094 -0.250 0.000 1.024 78 V CA -0.600 61.527 62.300 -0.288 0.000 0.861 78 V CB 1.770 33.471 31.823 -0.202 0.000 0.985 78 V HN 0.451 nan 8.190 nan 0.000 0.436 79 V N 8.851 128.535 119.914 -0.383 0.000 2.370 79 V HA 0.580 4.700 4.120 0.001 0.000 0.283 79 V C -0.083 175.829 176.094 -0.304 0.000 1.023 79 V CA -0.327 61.704 62.300 -0.449 0.000 0.857 79 V CB 0.715 32.090 31.823 -0.747 0.000 0.985 79 V HN 0.895 nan 8.190 nan 0.000 0.443 80 F N 3.889 123.749 119.950 -0.150 0.000 2.814 80 F HA 0.921 5.449 4.527 0.001 0.000 0.353 80 F C -0.518 175.374 175.800 0.154 0.000 1.177 80 F CA -1.000 56.961 58.000 -0.064 0.000 1.036 80 F CB 1.656 40.613 39.000 -0.072 0.000 1.455 80 F HN 0.484 nan 8.300 nan 0.000 0.520 81 N N -0.882 118.107 118.700 0.481 0.000 2.902 81 N HA 0.212 4.953 4.740 0.001 0.000 0.268 81 N C 0.027 175.859 175.510 0.536 0.000 1.450 81 N CA -0.541 52.739 53.050 0.382 0.000 0.819 81 N CB 0.680 39.346 38.487 0.299 0.000 1.540 81 N HN 0.597 nan 8.380 nan 0.000 0.545 82 E N -0.056 120.392 120.200 0.412 0.000 2.339 82 E HA -0.106 4.245 4.350 0.001 0.000 0.201 82 E C 0.280 177.126 176.600 0.410 0.000 1.015 82 E CA 1.114 57.778 56.400 0.440 0.000 0.841 82 E CB -0.542 29.340 29.700 0.304 0.000 0.754 82 E HN 0.655 nan 8.360 nan 0.000 0.508 83 N N -0.234 118.608 118.700 0.235 0.000 2.236 83 N HA 0.057 4.798 4.740 0.001 0.000 0.196 83 N C -0.455 174.955 175.510 -0.167 0.000 1.114 83 N CA 0.056 53.148 53.050 0.069 0.000 0.859 83 N CB 0.145 38.669 38.487 0.060 0.000 0.982 83 N HN 0.144 nan 8.380 nan 0.000 0.493 84 N N 1.251 119.766 118.700 -0.308 0.000 2.780 84 N HA -0.181 4.560 4.740 0.001 0.000 0.247 84 N C -1.331 174.010 175.510 -0.283 0.000 1.076 84 N CA 0.171 52.808 53.050 -0.688 0.000 0.688 84 N CB -0.538 37.207 38.487 -1.237 0.000 0.957 84 N HN 0.384 nan 8.380 nan 0.000 0.551 85 Q N 0.899 120.667 119.800 -0.053 0.000 2.312 85 Q HA 0.407 4.748 4.340 0.001 0.000 0.263 85 Q C -0.119 175.881 176.000 0.001 0.000 0.995 85 Q CA -0.651 55.134 55.803 -0.031 0.000 0.853 85 Q CB 2.332 31.075 28.738 0.008 0.000 1.300 85 Q HN 0.272 nan 8.270 nan 0.000 0.448 86 L N 2.165 123.349 121.223 -0.065 0.000 2.477 86 L HA 0.090 4.431 4.340 0.001 0.000 0.272 86 L C 0.636 177.375 176.870 -0.217 0.000 1.157 86 L CA 0.127 54.895 54.840 -0.120 0.000 0.889 86 L CB 0.610 42.599 42.059 -0.117 0.000 1.158 86 L HN 0.935 nan 8.230 nan 0.000 0.473 87 A N 4.017 126.587 122.820 -0.417 0.000 1.887 87 A HA 0.481 4.801 4.320 0.001 0.000 0.212 87 A C 0.854 177.879 177.584 -0.931 0.000 1.198 87 A CA 0.941 52.449 52.037 -0.882 0.000 0.628 87 A CB -0.061 17.988 19.000 -1.586 0.000 0.847 87 A HN 0.838 nan 8.150 nan 0.000 0.449 88 G N -2.784 105.558 108.800 -0.762 0.000 2.313 88 G HA2 0.438 4.399 3.960 0.001 0.000 0.296 88 G HA3 0.438 4.399 3.960 0.001 0.000 0.296 88 G C -1.793 172.809 174.900 -0.496 0.000 1.356 88 G CA -0.019 44.785 45.100 -0.493 0.000 0.833 88 G HN 0.578 nan 8.290 nan 0.000 0.552 89 V N 1.449 121.107 119.914 -0.426 0.000 2.409 89 V HA 0.662 4.782 4.120 0.001 0.000 0.291 89 V C 0.536 176.447 176.094 -0.305 0.000 1.020 89 V CA -0.545 61.489 62.300 -0.442 0.000 0.848 89 V CB 0.788 32.218 31.823 -0.654 0.000 0.990 89 V HN 0.870 nan 8.190 nan 0.000 0.430 90 I N 1.506 121.882 120.570 -0.322 0.000 3.133 90 I HA 0.960 5.131 4.170 0.001 0.000 0.311 90 I C -0.357 175.766 176.117 0.010 0.000 1.072 90 I CA -0.564 60.611 61.300 -0.207 0.000 1.015 90 I CB 2.601 40.360 38.000 -0.402 0.000 1.233 90 I HN 0.565 nan 8.210 nan 0.000 0.473 91 T N -0.624 114.084 114.554 0.255 0.000 3.012 91 T HA 0.345 4.696 4.350 0.001 0.000 0.330 91 T C 0.008 174.787 174.700 0.131 0.000 1.321 91 T CA -0.412 61.814 62.100 0.210 0.000 1.067 91 T CB 1.102 70.048 68.868 0.130 0.000 1.235 91 T HN 0.732 nan 8.240 nan 0.000 0.479 92 H N 1.855 120.929 119.070 0.007 0.000 2.535 92 H HA 0.157 4.714 4.556 0.001 0.000 0.273 92 H C 0.837 176.133 175.328 -0.053 0.000 0.983 92 H CA 0.612 56.535 56.048 -0.208 0.000 1.238 92 H CB 0.181 29.769 29.762 -0.289 0.000 1.412 92 H HN 0.479 nan 8.280 nan 0.000 0.562 93 T N 0.236 114.857 114.554 0.111 0.000 2.867 93 T HA 0.249 4.600 4.350 0.001 0.000 0.297 93 T C 1.311 176.057 174.700 0.076 0.000 0.989 93 T CA 0.881 63.030 62.100 0.081 0.000 1.159 93 T CB 0.672 69.584 68.868 0.073 0.000 0.928 93 T HN 0.620 nan 8.240 nan 0.000 0.538 94 G N 2.253 111.089 108.800 0.060 0.000 2.234 94 G HA2 -0.143 3.817 3.960 0.001 0.000 0.260 94 G HA3 -0.143 3.817 3.960 0.001 0.000 0.260 94 G C 0.276 175.216 174.900 0.067 0.000 0.987 94 G CA -0.026 45.108 45.100 0.058 0.000 0.625 94 G HN 1.177 nan 8.290 nan 0.000 0.532 95 A N 0.162 123.028 122.820 0.077 0.000 2.310 95 A HA 0.783 5.104 4.320 0.001 0.000 0.299 95 A C 0.672 178.288 177.584 0.053 0.000 1.147 95 A CA 0.944 53.030 52.037 0.082 0.000 0.818 95 A CB 1.062 20.126 19.000 0.107 0.000 1.096 95 A HN 1.633 nan 8.150 nan 0.000 0.495 96 S N 2.061 117.789 115.700 0.047 0.000 2.531 96 S HA 0.488 4.959 4.470 0.001 0.000 0.279 96 S C 1.157 175.766 174.600 0.015 0.000 1.305 96 S CA 0.817 59.033 58.200 0.027 0.000 1.058 96 S CB -0.548 62.668 63.200 0.026 0.000 0.899 96 S HN 2.566 nan 8.310 nan 0.000 0.493 97 G N 5.363 114.157 108.800 -0.008 0.000 2.583 97 G HA2 -0.331 3.629 3.960 0.001 0.000 0.292 97 G HA3 -0.331 3.629 3.960 0.001 0.000 0.292 97 G C 0.282 175.134 174.900 -0.079 0.000 1.203 97 G CA 0.585 45.665 45.100 -0.033 0.000 0.987 97 G HN 0.809 nan 8.290 nan 0.000 0.554 98 N N 1.926 120.579 118.700 -0.078 0.000 2.322 98 N HA 0.184 4.925 4.740 0.001 0.000 0.216 98 N C 0.423 175.939 175.510 0.011 0.000 1.144 98 N CA -0.200 52.751 53.050 -0.164 0.000 0.830 98 N CB 0.068 38.484 38.487 -0.118 0.000 1.034 98 N HN 0.376 nan 8.380 nan 0.000 0.484 99 N N 0.253 118.986 118.700 0.055 0.000 2.381 99 N HA 0.189 4.929 4.740 0.001 0.000 0.254 99 N C -0.711 174.834 175.510 0.057 0.000 1.264 99 N CA 0.437 53.558 53.050 0.118 0.000 0.942 99 N CB 0.578 39.131 38.487 0.109 0.000 1.190 99 N HN -0.036 nan 8.380 nan 0.000 0.495 100 F N -0.434 119.637 119.950 0.203 0.000 2.546 100 F HA 0.448 4.976 4.527 0.001 0.000 0.320 100 F C 0.373 176.350 175.800 0.296 0.000 1.076 100 F CA -0.847 57.266 58.000 0.187 0.000 0.928 100 F CB 1.560 40.690 39.000 0.218 0.000 1.189 100 F HN 0.114 nan 8.300 nan 0.000 0.465 101 V N -0.994 119.212 119.914 0.485 0.000 3.074 101 V HA 0.620 4.740 4.120 0.001 0.000 0.314 101 V C -0.722 175.510 176.094 0.230 0.000 1.117 101 V CA -0.862 61.677 62.300 0.398 0.000 1.014 101 V CB 1.911 33.872 31.823 0.230 0.000 1.057 101 V HN 0.762 nan 8.190 nan 0.000 0.438 102 E N 0.801 121.024 120.200 0.037 0.000 2.301 102 E HA 0.378 4.729 4.350 0.001 0.000 0.275 102 E C -0.846 175.738 176.600 -0.026 0.000 1.030 102 E CA -0.550 55.739 56.400 -0.185 0.000 0.852 102 E CB 1.494 30.976 29.700 -0.363 0.000 1.060 102 E HN 0.903 nan 8.360 nan 0.000 0.401 103 c N 2.890 121.485 118.600 -0.008 0.000 2.637 103 c HA 0.178 4.749 4.570 0.001 0.000 0.418 103 c C 1.212 175.373 174.090 0.118 0.000 1.319 103 c CA -0.451 55.932 56.329 0.090 0.000 1.949 103 c CB -0.452 42.143 42.510 0.142 0.000 2.639 103 c HN 0.711 nan 8.230 nan 0.000 0.594 104 T N 0.000 114.607 114.554 0.088 0.000 3.816 104 T HA 0.000 4.351 4.350 0.001 0.000 0.228 104 T CA 0.000 62.121 62.100 0.035 0.000 1.349 104 T CB 0.000 68.875 68.868 0.012 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658