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 2qvd_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.685 174.600 0.142 0.000 1.055 1 S CA 0.000 58.230 58.200 0.049 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 L N 1.068 122.399 121.223 0.179 0.000 2.187 2 L HA -0.048 4.292 4.340 -0.000 0.000 0.213 2 L C 2.294 179.277 176.870 0.189 0.000 1.100 2 L CA 1.168 56.163 54.840 0.258 0.000 0.765 2 L CB -0.829 41.361 42.059 0.217 0.000 0.904 2 L HN 0.619 nan 8.230 nan 0.000 0.437 3 L N -0.615 120.668 121.223 0.100 0.000 2.017 3 L HA -0.203 4.136 4.340 -0.000 0.000 0.208 3 L C 2.506 179.418 176.870 0.070 0.000 1.073 3 L CA 1.210 56.086 54.840 0.060 0.000 0.745 3 L CB -0.420 41.647 42.059 0.013 0.000 0.894 3 L HN 0.194 nan 8.230 nan 0.000 0.432 4 E N -0.436 119.779 120.200 0.026 0.000 2.072 4 E HA -0.178 4.172 4.350 -0.000 0.000 0.190 4 E C 1.861 178.624 176.600 0.272 0.000 0.982 4 E CA 0.852 57.294 56.400 0.069 0.000 0.803 4 E CB -0.248 29.236 29.700 -0.360 0.000 0.755 4 E HN 0.241 nan 8.360 nan 0.000 0.453 5 F N 1.023 121.045 119.950 0.121 0.000 2.134 5 F HA -0.031 4.496 4.527 -0.000 0.000 0.299 5 F C 2.132 177.984 175.800 0.087 0.000 1.097 5 F CA 1.641 59.727 58.000 0.142 0.000 1.264 5 F CB -0.895 38.217 39.000 0.187 0.000 1.001 5 F HN 0.060 nan 8.300 nan 0.000 0.479 6 G N -0.114 108.722 108.800 0.059 0.000 2.446 6 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.217 6 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.217 6 G C 1.819 176.705 174.900 -0.024 0.000 1.168 6 G CA 0.992 46.059 45.100 -0.056 0.000 0.771 6 G HN 0.413 nan 8.290 nan 0.000 0.551 7 K N -0.349 120.091 120.400 0.066 0.000 2.057 7 K HA 0.044 4.364 4.320 -0.000 0.000 0.206 7 K C 2.617 179.287 176.600 0.115 0.000 1.050 7 K CA 0.977 57.324 56.287 0.100 0.000 0.935 7 K CB -0.243 32.346 32.500 0.149 0.000 0.715 7 K HN 0.287 nan 8.250 nan 0.000 0.439 8 M N 0.649 120.325 119.600 0.127 0.000 2.082 8 M HA -0.226 4.254 4.480 -0.000 0.000 0.258 8 M C 2.187 178.469 176.300 -0.031 0.000 1.069 8 M CA 1.763 57.082 55.300 0.032 0.000 1.102 8 M CB -0.367 32.212 32.600 -0.035 0.000 1.336 8 M HN 0.212 nan 8.290 nan 0.000 0.404 9 I N -0.091 120.401 120.570 -0.129 0.000 2.163 9 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 9 I C 2.396 178.458 176.117 -0.093 0.000 1.085 9 I CA 0.997 62.186 61.300 -0.184 0.000 1.347 9 I CB -0.425 37.342 38.000 -0.388 0.000 1.044 9 I HN 0.286 nan 8.210 nan 0.000 0.408 10 L N 0.951 122.138 121.223 -0.059 0.000 2.012 10 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 10 L C 2.336 179.205 176.870 -0.002 0.000 1.073 10 L CA 1.928 56.755 54.840 -0.022 0.000 0.748 10 L CB -0.741 41.314 42.059 -0.006 0.000 0.891 10 L HN 0.205 nan 8.230 nan 0.000 0.431 11 E N -0.777 119.436 120.200 0.021 0.000 2.058 11 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 11 E C 2.065 178.678 176.600 0.023 0.000 0.997 11 E CA 1.437 57.860 56.400 0.039 0.000 0.801 11 E CB -0.065 29.686 29.700 0.085 0.000 0.746 11 E HN 0.525 nan 8.360 nan 0.000 0.450 12 E N -0.377 119.830 120.200 0.010 0.000 2.046 12 E HA -0.116 4.233 4.350 -0.000 0.000 0.190 12 E C 2.237 178.840 176.600 0.005 0.000 0.982 12 E CA 1.809 58.213 56.400 0.007 0.000 0.800 12 E CB -0.174 29.526 29.700 -0.001 0.000 0.756 12 E HN 0.372 nan 8.360 nan 0.000 0.449 13 T N -2.671 111.880 114.554 -0.006 0.000 3.023 13 T HA 0.397 4.746 4.350 -0.000 0.000 0.253 13 T C 0.963 175.648 174.700 -0.024 0.000 1.038 13 T CA 0.573 62.668 62.100 -0.007 0.000 0.962 13 T CB 0.602 69.472 68.868 0.003 0.000 1.018 13 T HN 0.295 nan 8.240 nan 0.000 0.521 17 L N 2.192 123.396 121.223 -0.033 0.000 2.367 17 L HA 0.231 4.571 4.340 -0.000 0.000 0.275 17 L C 1.577 178.457 176.870 0.017 0.000 1.129 17 L CA 0.013 54.846 54.840 -0.011 0.000 0.839 17 L CB 1.075 43.128 42.059 -0.010 0.000 1.133 17 L HN 0.985 nan 8.230 nan 0.000 0.453 18 A N 5.088 127.917 122.820 0.016 0.000 1.908 18 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 18 A C 1.004 178.633 177.584 0.074 0.000 1.181 18 A CA 1.176 53.241 52.037 0.046 0.000 0.627 18 A CB -0.440 18.523 19.000 -0.060 0.000 0.818 18 A HN 0.599 nan 8.150 nan 0.000 0.445 19 I N 0.195 120.795 120.570 0.050 0.000 2.321 19 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 19 I C -1.958 174.179 176.117 0.033 0.000 0.998 19 I CA -1.606 59.728 61.300 0.057 0.000 1.227 19 I CB 1.860 39.894 38.000 0.057 0.000 1.368 19 I HN 0.100 nan 8.210 nan 0.000 0.466 20 P HA 0.208 nan 4.420 nan 0.000 0.282 20 P C 0.866 178.189 177.300 0.038 0.000 1.373 20 P CA 0.012 63.141 63.100 0.049 0.000 1.001 20 P CB 0.633 32.362 31.700 0.048 0.000 1.489 21 S N -0.714 114.965 115.700 -0.035 0.000 2.402 21 S HA -0.077 4.393 4.470 -0.000 0.000 0.229 21 S C 0.730 175.153 174.600 -0.296 0.000 1.021 21 S CA 1.118 59.215 58.200 -0.172 0.000 0.974 21 S CB -0.636 62.282 63.200 -0.470 0.000 0.800 21 S HN 0.303 nan 8.310 nan 0.000 0.484 22 Y N 0.342 120.630 120.300 -0.021 0.000 2.641 22 Y HA 0.250 4.800 4.550 -0.000 0.000 0.248 22 Y C 1.910 177.850 175.900 0.067 0.000 1.170 22 Y CA -0.125 57.931 58.100 -0.073 0.000 1.201 22 Y CB 0.383 38.622 38.460 -0.369 0.000 1.232 22 Y HN 0.275 nan 8.280 nan 0.000 0.537 23 S N -1.482 114.346 115.700 0.213 0.000 2.524 23 S HA 0.032 4.501 4.470 -0.000 0.000 0.215 23 S C 1.051 175.792 174.600 0.235 0.000 0.986 23 S CA 0.411 58.745 58.200 0.224 0.000 0.911 23 S CB -0.090 63.217 63.200 0.178 0.000 0.805 23 S HN 0.181 nan 8.310 nan 0.000 0.501 24 S N -0.337 115.501 115.700 0.229 0.000 2.977 24 S HA 0.357 4.826 4.470 -0.000 0.000 0.250 24 S C -0.645 174.090 174.600 0.224 0.000 1.005 24 S CA -0.729 57.602 58.200 0.218 0.000 1.081 24 S CB -0.702 62.601 63.200 0.172 0.000 1.018 24 S HN 0.471 nan 8.310 nan 0.000 0.539 25 Y N 2.526 122.893 120.300 0.112 0.000 2.326 25 Y HA 0.537 5.087 4.550 -0.000 0.000 0.337 25 Y C 1.114 177.041 175.900 0.045 0.000 1.023 25 Y CA 1.045 59.180 58.100 0.058 0.000 1.143 25 Y CB 0.537 39.000 38.460 0.004 0.000 1.183 25 Y HN 0.635 nan 8.280 nan 0.000 0.485 26 G N 3.123 111.752 108.800 -0.285 0.000 2.582 26 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.288 26 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.288 26 G C 0.716 175.578 174.900 -0.063 0.000 1.247 26 G CA 0.123 45.020 45.100 -0.338 0.000 0.972 26 G HN 0.839 nan 8.290 nan 0.000 0.557 27 c N -1.360 117.189 118.600 -0.086 0.000 2.735 27 c HA 0.431 5.001 4.570 -0.000 0.000 0.271 27 c C 2.034 175.864 174.090 -0.433 0.000 1.281 27 c CA 1.311 57.521 56.329 -0.199 0.000 1.719 27 c CB -1.015 41.340 42.510 -0.257 0.000 2.024 27 c HN 0.497 nan 8.230 nan 0.000 0.566 28 Y N -1.087 119.285 120.300 0.121 0.000 2.467 28 Y HA 0.242 4.792 4.550 -0.001 0.000 0.259 28 Y C 1.493 177.524 175.900 0.218 0.000 1.084 28 Y CA -0.325 57.878 58.100 0.172 0.000 1.275 28 Y CB -0.167 38.430 38.460 0.228 0.000 1.208 28 Y HN 0.095 nan 8.280 nan 0.000 0.511 29 c N 2.135 120.962 118.600 0.377 0.000 2.629 29 c HA 0.564 5.134 4.570 -0.000 0.000 0.410 29 c C 1.262 175.549 174.090 0.328 0.000 1.339 29 c CA 0.290 56.849 56.329 0.385 0.000 1.810 29 c CB -0.892 41.870 42.510 0.421 0.000 2.549 29 c HN 0.842 nan 8.230 nan 0.000 0.589 30 G N 3.482 112.486 108.800 0.339 0.000 2.632 30 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.224 30 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.224 30 G C 0.236 175.346 174.900 0.350 0.000 1.341 30 G CA 0.367 45.664 45.100 0.329 0.000 0.880 30 G HN 0.970 nan 8.290 nan 0.000 0.566 31 W N 1.299 122.689 121.300 0.150 0.000 2.256 31 W HA -0.120 4.539 4.660 -0.001 0.000 0.341 31 W C 1.933 178.514 176.519 0.103 0.000 1.372 31 W CA 3.588 61.005 57.345 0.119 0.000 1.342 31 W CB -1.157 28.358 29.460 0.092 0.000 1.107 31 W HN 1.453 nan 8.180 nan 0.000 0.474 32 G N -0.705 108.059 108.800 -0.060 0.000 2.732 32 G HA2 0.376 4.336 3.960 -0.000 0.000 0.244 32 G HA3 0.376 4.336 3.960 -0.000 0.000 0.244 32 G C 0.104 174.873 174.900 -0.219 0.000 1.226 32 G CA 0.162 45.034 45.100 -0.380 0.000 0.860 32 G HN 0.967 nan 8.290 nan 0.000 0.583 33 G N -0.270 108.323 108.800 -0.347 0.000 4.377 33 G HA2 0.529 4.489 3.960 -0.000 0.000 0.251 33 G HA3 0.529 4.489 3.960 -0.000 0.000 0.251 33 G C -0.517 174.251 174.900 -0.220 0.000 2.912 33 G CA -0.071 44.911 45.100 -0.197 0.000 0.606 33 G HN 0.911 nan 8.290 nan 0.000 0.282 34 K N -0.008 120.071 120.400 -0.535 0.000 2.575 34 K HA 0.834 5.154 4.320 -0.000 0.000 0.279 34 K C 0.531 177.042 176.600 -0.149 0.000 0.969 34 K CA -0.215 55.965 56.287 -0.179 0.000 0.868 34 K CB 1.762 34.180 32.500 -0.137 0.000 1.457 34 K HN 1.740 nan 8.250 nan 0.000 0.426 35 G N 0.620 109.442 108.800 0.038 0.000 2.645 35 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.239 35 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.239 35 G C -0.803 174.178 174.900 0.135 0.000 1.331 35 G CA -0.223 44.906 45.100 0.047 0.000 0.890 35 G HN 0.775 nan 8.290 nan 0.000 0.572 36 T N 3.608 118.191 114.554 0.049 0.000 2.780 36 T HA 0.551 4.901 4.350 -0.000 0.000 0.294 36 T C -2.109 172.602 174.700 0.019 0.000 0.949 36 T CA -0.349 61.747 62.100 -0.007 0.000 1.074 36 T CB 1.483 70.319 68.868 -0.053 0.000 0.910 36 T HN 0.532 nan 8.240 nan 0.000 0.501 37 P HA 0.166 nan 4.420 nan 0.000 0.268 37 P C 0.730 177.953 177.300 -0.128 0.000 1.204 37 P CA -0.441 62.666 63.100 0.011 0.000 0.768 37 P CB 0.674 32.314 31.700 -0.101 0.000 0.842 38 K N 1.604 121.849 120.400 -0.258 0.000 2.103 38 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 38 K C 0.674 177.009 176.600 -0.442 0.000 1.052 38 K CA 1.509 57.503 56.287 -0.489 0.000 0.945 38 K CB -0.386 31.456 32.500 -1.096 0.000 0.722 38 K HN 0.685 nan 8.250 nan 0.000 0.443 39 D N -3.250 116.953 120.400 -0.328 0.000 2.692 39 D HA 0.265 4.904 4.640 -0.000 0.000 0.303 39 D C 0.596 176.869 176.300 -0.045 0.000 1.278 39 D CA -0.053 53.847 54.000 -0.166 0.000 0.852 39 D CB 0.312 41.015 40.800 -0.162 0.000 1.375 39 D HN -0.138 nan 8.370 nan 0.000 0.453 40 A N 0.033 122.856 122.820 0.005 0.000 1.903 40 A HA -0.198 4.121 4.320 -0.000 0.000 0.219 40 A C 1.981 179.621 177.584 0.095 0.000 1.191 40 A CA 2.978 55.040 52.037 0.042 0.000 0.638 40 A CB -1.474 17.558 19.000 0.052 0.000 0.823 40 A HN 0.652 nan 8.150 nan 0.000 0.451 41 T N -0.524 114.105 114.554 0.125 0.000 2.720 41 T HA -0.153 4.196 4.350 -0.000 0.000 0.268 41 T C 1.744 176.589 174.700 0.242 0.000 1.037 41 T CA 1.659 63.871 62.100 0.187 0.000 1.144 41 T CB -0.433 68.426 68.868 -0.015 0.000 0.864 41 T HN 0.557 nan 8.240 nan 0.000 0.444 42 D N 0.683 121.214 120.400 0.219 0.000 2.144 42 D HA -0.051 4.589 4.640 -0.000 0.000 0.199 42 D C 2.376 178.803 176.300 0.213 0.000 0.984 42 D CA 0.939 55.093 54.000 0.257 0.000 0.834 42 D CB -0.074 40.800 40.800 0.124 0.000 0.955 42 D HN 0.278 nan 8.370 nan 0.000 0.465 43 R N -0.455 120.111 120.500 0.110 0.000 2.096 43 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 43 R C 2.609 178.985 176.300 0.125 0.000 1.127 43 R CA 1.206 57.355 56.100 0.081 0.000 0.968 43 R CB -0.564 29.743 30.300 0.011 0.000 0.861 43 R HN 0.304 nan 8.270 nan 0.000 0.440 44 c N -0.136 118.531 118.600 0.112 0.000 2.413 44 c HA -0.170 4.399 4.570 -0.000 0.000 0.276 44 c C 2.957 177.071 174.090 0.039 0.000 1.236 44 c CA 0.302 56.639 56.329 0.013 0.000 1.735 44 c CB -0.936 41.527 42.510 -0.078 0.000 2.031 44 c HN 0.618 nan 8.230 nan 0.000 0.474 45 c N 0.073 118.805 118.600 0.220 0.000 2.429 45 c HA -0.138 4.431 4.570 -0.000 0.000 0.277 45 c C 2.431 176.630 174.090 0.181 0.000 1.262 45 c CA 1.123 57.617 56.329 0.274 0.000 1.733 45 c CB -1.687 41.078 42.510 0.426 0.000 2.010 45 c HN 0.675 nan 8.230 nan 0.000 0.483 46 F N 1.885 121.804 119.950 -0.052 0.000 2.065 46 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 46 F C 2.225 177.890 175.800 -0.225 0.000 1.112 46 F CA 2.063 59.837 58.000 -0.376 0.000 1.212 46 F CB -0.623 37.999 39.000 -0.630 0.000 0.975 46 F HN 0.051 nan 8.300 nan 0.000 0.476 47 V N 0.422 120.225 119.914 -0.184 0.000 2.407 47 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 47 V C 2.566 178.491 176.094 -0.280 0.000 1.055 47 V CA 2.249 64.390 62.300 -0.265 0.000 1.049 47 V CB -1.119 30.657 31.823 -0.078 0.000 0.662 47 V HN 0.549 nan 8.190 nan 0.000 0.455 48 H N 0.200 119.084 119.070 -0.310 0.000 2.352 48 H HA -0.191 4.364 4.556 -0.000 0.000 0.299 48 H C 2.108 177.148 175.328 -0.480 0.000 1.097 48 H CA 2.037 57.840 56.048 -0.407 0.000 1.311 48 H CB 0.102 29.636 29.762 -0.379 0.000 1.377 48 H HN 0.403 nan 8.280 nan 0.000 0.504 49 D N -0.087 120.099 120.400 -0.356 0.000 2.117 49 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 49 D C 2.517 178.625 176.300 -0.320 0.000 0.987 49 D CA 0.963 54.783 54.000 -0.300 0.000 0.829 49 D CB -0.666 40.069 40.800 -0.110 0.000 0.961 49 D HN 0.355 nan 8.370 nan 0.000 0.460 50 c N -0.003 118.326 118.600 -0.452 0.000 2.440 50 c HA -0.112 4.458 4.570 -0.000 0.000 0.278 50 c C 3.018 176.957 174.090 -0.253 0.000 1.295 50 c CA 0.023 56.120 56.329 -0.388 0.000 1.738 50 c CB -0.924 41.270 42.510 -0.527 0.000 1.987 50 c HN 0.483 nan 8.230 nan 0.000 0.492 51 c N -0.213 118.215 118.600 -0.286 0.000 2.432 51 c HA -0.129 4.441 4.570 -0.000 0.000 0.277 51 c C 2.649 176.686 174.090 -0.089 0.000 1.249 51 c CA 1.006 57.211 56.329 -0.207 0.000 1.725 51 c CB -1.460 40.895 42.510 -0.258 0.000 2.028 51 c HN 0.648 nan 8.230 nan 0.000 0.477 52 Y N 1.195 121.297 120.300 -0.329 0.000 2.224 52 Y HA 0.028 4.578 4.550 -0.000 0.000 0.289 52 Y C 2.718 178.517 175.900 -0.168 0.000 1.146 52 Y CA 1.336 59.279 58.100 -0.262 0.000 1.182 52 Y CB -1.530 36.759 38.460 -0.285 0.000 0.983 52 Y HN 0.425 nan 8.280 nan 0.000 0.524 53 G N -0.086 108.717 108.800 0.005 0.000 2.479 53 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.220 53 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.220 53 G C 1.490 176.366 174.900 -0.041 0.000 1.115 53 G CA 0.826 45.909 45.100 -0.028 0.000 0.757 53 G HN 0.316 nan 8.290 nan 0.000 0.560 54 N N 0.153 118.821 118.700 -0.053 0.000 2.550 54 N HA 0.037 4.777 4.740 -0.000 0.000 0.186 54 N C 0.539 176.022 175.510 -0.046 0.000 1.110 54 N CA 0.408 53.427 53.050 -0.052 0.000 0.912 54 N CB 0.131 38.581 38.487 -0.061 0.000 0.968 54 N HN 0.296 nan 8.380 nan 0.000 0.448 55 L N 1.033 122.227 121.223 -0.048 0.000 2.581 55 L HA 0.401 4.741 4.340 -0.000 0.000 0.241 55 L C -2.281 174.553 176.870 -0.060 0.000 1.265 55 L CA -1.590 53.214 54.840 -0.060 0.000 0.954 55 L CB 1.186 43.192 42.059 -0.088 0.000 1.269 55 L HN -0.318 nan 8.230 nan 0.000 0.475 68 P HA -0.111 nan 4.420 nan 0.000 0.223 68 P C 0.780 177.965 177.300 -0.192 0.000 1.151 68 P CA 1.029 63.885 63.100 -0.408 0.000 0.787 68 P CB 0.460 31.410 31.700 -1.250 0.000 0.788 69 K N -0.101 120.237 120.400 -0.104 0.000 2.228 69 K HA 0.007 4.326 4.320 -0.000 0.000 0.202 69 K C 1.890 178.512 176.600 0.037 0.000 1.051 69 K CA 1.585 57.892 56.287 0.032 0.000 0.960 69 K CB 0.030 32.568 32.500 0.063 0.000 0.743 69 K HN 0.220 nan 8.250 nan 0.000 0.458 70 S N -0.851 114.852 115.700 0.004 0.000 2.589 70 S HA 0.061 4.530 4.470 -0.000 0.000 0.235 70 S C 0.218 174.819 174.600 0.001 0.000 1.051 70 S CA -0.489 57.716 58.200 0.008 0.000 0.978 70 S CB 0.278 63.482 63.200 0.005 0.000 0.929 70 S HN 0.013 nan 8.310 nan 0.000 0.523 71 D N 2.991 123.391 120.400 -0.001 0.000 2.339 71 D HA 0.202 4.842 4.640 -0.000 0.000 0.256 71 D C -0.247 176.068 176.300 0.025 0.000 1.214 71 D CA 0.063 54.072 54.000 0.014 0.000 0.877 71 D CB 0.530 41.340 40.800 0.017 0.000 1.111 71 D HN 0.232 nan 8.370 nan 0.000 0.478 72 R N 3.347 123.844 120.500 -0.005 0.000 2.390 72 R HA 0.259 4.599 4.340 -0.000 0.000 0.291 72 R C -0.297 176.000 176.300 -0.005 0.000 1.070 72 R CA -0.480 55.573 56.100 -0.078 0.000 1.014 72 R CB 0.757 31.015 30.300 -0.070 0.000 1.007 72 R HN 0.463 nan 8.270 nan 0.000 0.466 73 Y N -0.540 119.801 120.300 0.068 0.000 2.650 73 Y HA 0.602 5.152 4.550 -0.001 0.000 0.331 73 Y C -0.587 175.374 175.900 0.101 0.000 1.082 73 Y CA -1.454 56.690 58.100 0.074 0.000 1.171 73 Y CB 0.993 39.498 38.460 0.076 0.000 1.326 73 Y HN 0.089 nan 8.280 nan 0.000 0.513 74 K N 1.254 121.867 120.400 0.354 0.000 2.259 74 K HA 0.382 4.702 4.320 -0.000 0.000 0.252 74 K C -1.655 175.175 176.600 0.384 0.000 0.936 74 K CA -0.677 55.751 56.287 0.235 0.000 0.810 74 K CB 2.279 34.837 32.500 0.096 0.000 1.143 74 K HN 0.962 nan 8.250 nan 0.000 0.427 75 Y N -0.924 119.498 120.300 0.204 0.000 2.581 75 Y HA 0.640 5.190 4.550 -0.001 0.000 0.345 75 Y C -0.755 175.203 175.900 0.096 0.000 1.036 75 Y CA -1.214 56.982 58.100 0.159 0.000 1.042 75 Y CB 1.605 40.191 38.460 0.209 0.000 1.289 75 Y HN 0.549 nan 8.280 nan 0.000 0.471 76 K N 1.130 121.642 120.400 0.187 0.000 2.433 76 K HA 0.691 5.011 4.320 -0.000 0.000 0.252 76 K C -1.262 175.446 176.600 0.181 0.000 1.015 76 K CA -1.311 55.016 56.287 0.066 0.000 0.860 76 K CB 2.265 34.786 32.500 0.034 0.000 1.359 76 K HN 0.694 nan 8.250 nan 0.000 0.452 77 R N 1.036 121.600 120.500 0.106 0.000 2.387 77 R HA 0.397 4.737 4.340 -0.000 0.000 0.314 77 R C -1.169 175.169 176.300 0.062 0.000 0.958 77 R CA -0.903 55.261 56.100 0.107 0.000 0.846 77 R CB 1.868 32.227 30.300 0.098 0.000 1.147 77 R HN 0.387 nan 8.270 nan 0.000 0.447 78 V N 4.696 124.644 119.914 0.057 0.000 2.326 78 V HA 0.141 4.261 4.120 -0.000 0.000 0.281 78 V C 0.171 176.283 176.094 0.031 0.000 1.015 78 V CA -0.726 61.596 62.300 0.037 0.000 0.823 78 V CB 1.070 32.912 31.823 0.032 0.000 1.009 78 V HN 0.834 nan 8.190 nan 0.000 0.436 79 N N 4.262 122.977 118.700 0.026 0.000 2.776 79 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 79 N C 1.205 176.730 175.510 0.024 0.000 1.111 79 N CA 1.598 54.660 53.050 0.021 0.000 0.711 79 N CB -1.098 37.399 38.487 0.017 0.000 1.065 79 N HN 1.410 nan 8.380 nan 0.000 0.556 80 G N -1.859 106.961 108.800 0.032 0.000 2.253 80 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.251 80 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.251 80 G C 0.289 175.214 174.900 0.043 0.000 0.998 80 G CA 0.865 45.987 45.100 0.036 0.000 0.621 80 G HN 1.251 nan 8.290 nan 0.000 0.524 81 A N 0.353 123.197 122.820 0.039 0.000 2.388 81 A HA 0.699 5.019 4.320 -0.000 0.000 0.257 81 A C 0.531 178.150 177.584 0.059 0.000 1.095 81 A CA -0.201 51.857 52.037 0.035 0.000 0.791 81 A CB 0.291 19.306 19.000 0.024 0.000 1.029 81 A HN 0.758 nan 8.150 nan 0.000 0.489 82 I N 2.231 122.829 120.570 0.046 0.000 2.471 82 I HA 0.207 4.377 4.170 -0.000 0.000 0.286 82 I C -0.569 175.586 176.117 0.063 0.000 1.079 82 I CA 0.078 61.420 61.300 0.069 0.000 1.398 82 I CB 1.029 39.006 38.000 -0.037 0.000 1.403 82 I HN 0.256 nan 8.210 nan 0.000 0.530 83 V N 6.397 126.385 119.914 0.124 0.000 2.407 83 V HA 0.209 4.328 4.120 -0.000 0.000 0.291 83 V C -0.184 175.987 176.094 0.127 0.000 1.018 83 V CA -0.724 61.629 62.300 0.088 0.000 0.842 83 V CB 1.452 33.321 31.823 0.076 0.000 0.996 83 V HN 0.807 nan 8.190 nan 0.000 0.426 84 c N 4.710 123.349 118.600 0.066 0.000 2.629 84 c HA 0.287 4.856 4.570 -0.000 0.000 0.410 84 c C 0.939 175.073 174.090 0.073 0.000 1.339 84 c CA -0.500 55.870 56.329 0.069 0.000 1.810 84 c CB -0.889 41.592 42.510 -0.048 0.000 2.549 84 c HN 0.814 nan 8.230 nan 0.000 0.589 85 E N 1.710 121.978 120.200 0.114 0.000 2.318 85 E HA 0.198 4.548 4.350 -0.000 0.000 0.265 85 E C 0.080 176.717 176.600 0.063 0.000 1.069 85 E CA -0.472 55.976 56.400 0.081 0.000 0.893 85 E CB 1.045 30.797 29.700 0.087 0.000 1.076 85 E HN 0.556 nan 8.360 nan 0.000 0.414 89 T N -1.256 113.315 114.554 0.027 0.000 2.766 89 T HA 0.410 4.760 4.350 -0.000 0.000 0.295 89 T C 1.688 176.391 174.700 0.004 0.000 1.024 89 T CA 1.079 63.187 62.100 0.013 0.000 1.018 89 T CB 1.287 70.163 68.868 0.012 0.000 1.002 89 T HN 1.079 nan 8.240 nan 0.000 0.532 90 S N -0.507 115.190 115.700 -0.005 0.000 2.359 90 S HA -0.177 4.292 4.470 -0.000 0.000 0.223 90 S C 2.205 176.791 174.600 -0.024 0.000 1.039 90 S CA 1.604 59.795 58.200 -0.016 0.000 1.042 90 S CB -1.070 62.120 63.200 -0.017 0.000 0.915 90 S HN 0.801 nan 8.310 nan 0.000 0.439 91 c N 1.162 119.749 118.600 -0.022 0.000 2.413 91 c HA -0.063 4.507 4.570 -0.000 0.000 0.276 91 c C 2.601 176.676 174.090 -0.025 0.000 1.236 91 c CA 1.174 57.484 56.329 -0.032 0.000 1.735 91 c CB -1.573 40.919 42.510 -0.030 0.000 2.031 91 c HN 0.699 nan 8.230 nan 0.000 0.474 92 E N 0.683 120.891 120.200 0.013 0.000 2.118 92 E HA -0.186 4.163 4.350 -0.000 0.000 0.195 92 E C 1.859 178.443 176.600 -0.025 0.000 0.992 92 E CA 1.266 57.703 56.400 0.061 0.000 0.804 92 E CB -0.154 29.615 29.700 0.114 0.000 0.741 92 E HN 0.598 nan 8.360 nan 0.000 0.458 93 N N 0.465 119.142 118.700 -0.038 0.000 2.142 93 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 93 N C 1.674 177.108 175.510 -0.127 0.000 1.023 93 N CA 1.062 54.065 53.050 -0.078 0.000 0.852 93 N CB -0.158 38.302 38.487 -0.045 0.000 0.998 93 N HN 0.113 nan 8.380 nan 0.000 0.424 94 R N 0.266 120.706 120.500 -0.100 0.000 2.093 94 R HA 0.179 4.519 4.340 -0.000 0.000 0.224 94 R C 2.272 178.494 176.300 -0.130 0.000 1.101 94 R CA 0.510 56.548 56.100 -0.102 0.000 0.979 94 R CB -0.189 30.066 30.300 -0.076 0.000 0.877 94 R HN 0.195 nan 8.270 nan 0.000 0.441 95 I N 0.101 120.587 120.570 -0.140 0.000 2.142 95 I HA -0.396 3.774 4.170 -0.000 0.000 0.240 95 I C 2.710 178.639 176.117 -0.314 0.000 1.078 95 I CA 1.094 62.308 61.300 -0.144 0.000 1.343 95 I CB -0.417 37.538 38.000 -0.075 0.000 1.046 95 I HN 0.327 nan 8.210 nan 0.000 0.405 96 c N 1.309 119.494 118.600 -0.692 0.000 2.398 96 c HA -0.196 4.374 4.570 -0.000 0.000 0.276 96 c C 2.857 176.681 174.090 -0.443 0.000 1.222 96 c CA 1.378 57.080 56.329 -1.045 0.000 1.746 96 c CB -1.013 40.852 42.510 -1.074 0.000 2.039 96 c HN 0.460 nan 8.230 nan 0.000 0.470 97 E N -0.161 119.873 120.200 -0.278 0.000 2.077 97 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 97 E C 2.306 178.818 176.600 -0.147 0.000 0.989 97 E CA 1.652 57.948 56.400 -0.174 0.000 0.800 97 E CB -0.846 28.778 29.700 -0.126 0.000 0.746 97 E HN 0.775 nan 8.360 nan 0.000 0.452 98 c N 1.360 119.881 118.600 -0.130 0.000 2.413 98 c HA -0.157 4.413 4.570 -0.000 0.000 0.276 98 c C 2.334 176.381 174.090 -0.072 0.000 1.236 98 c CA 0.877 57.140 56.329 -0.110 0.000 1.735 98 c CB -0.842 41.609 42.510 -0.099 0.000 2.031 98 c HN 0.402 nan 8.230 nan 0.000 0.474 99 D N 0.327 120.663 120.400 -0.107 0.000 2.117 99 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 99 D C 2.165 178.432 176.300 -0.056 0.000 0.982 99 D CA 1.032 54.924 54.000 -0.180 0.000 0.828 99 D CB -0.504 40.251 40.800 -0.074 0.000 0.967 99 D HN 0.538 nan 8.370 nan 0.000 0.464 100 K N 0.795 121.125 120.400 -0.116 0.000 2.044 100 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 100 K C 1.989 178.519 176.600 -0.117 0.000 1.049 100 K CA 1.575 57.787 56.287 -0.125 0.000 0.927 100 K CB -0.117 32.296 32.500 -0.146 0.000 0.713 100 K HN 0.041 nan 8.250 nan 0.000 0.443 101 A N 1.063 123.810 122.820 -0.123 0.000 1.877 101 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 101 A C 2.387 179.850 177.584 -0.202 0.000 1.186 101 A CA 1.985 53.942 52.037 -0.133 0.000 0.620 101 A CB -0.934 17.995 19.000 -0.118 0.000 0.822 101 A HN 0.539 nan 8.150 nan 0.000 0.443 102 A N -0.144 122.527 122.820 -0.248 0.000 1.908 102 A HA 0.122 4.442 4.320 -0.000 0.000 0.218 102 A C 2.525 179.692 177.584 -0.694 0.000 1.181 102 A CA 2.276 53.997 52.037 -0.527 0.000 0.627 102 A CB -1.076 17.570 19.000 -0.589 0.000 0.818 102 A HN 1.098 nan 8.150 nan 0.000 0.445 103 A N -0.176 122.466 122.820 -0.296 0.000 1.877 103 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 103 A C 2.135 179.636 177.584 -0.139 0.000 1.186 103 A CA 1.593 53.528 52.037 -0.170 0.000 0.620 103 A CB -0.615 18.349 19.000 -0.059 0.000 0.822 103 A HN 0.496 nan 8.150 nan 0.000 0.443 104 I N -1.015 119.474 120.570 -0.135 0.000 2.226 104 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 104 I C 2.685 178.749 176.117 -0.088 0.000 1.100 104 I CA 1.228 62.477 61.300 -0.086 0.000 1.374 104 I CB -0.396 37.557 38.000 -0.078 0.000 1.057 104 I HN 0.553 nan 8.210 nan 0.000 0.413 105 c N 0.821 119.319 118.600 -0.171 0.000 2.413 105 c HA -0.230 4.340 4.570 -0.000 0.000 0.276 105 c C 2.813 176.884 174.090 -0.032 0.000 1.248 105 c CA 0.806 57.050 56.329 -0.142 0.000 1.742 105 c CB -1.093 41.280 42.510 -0.227 0.000 2.017 105 c HN 0.431 nan 8.230 nan 0.000 0.481 106 F N 1.391 121.285 119.950 -0.094 0.000 2.134 106 F HA -0.026 4.501 4.527 -0.000 0.000 0.299 106 F C 2.521 178.298 175.800 -0.038 0.000 1.097 106 F CA 1.868 59.806 58.000 -0.103 0.000 1.264 106 F CB -1.326 37.474 39.000 -0.334 0.000 1.001 106 F HN 0.196 nan 8.300 nan 0.000 0.479 107 R N 0.897 121.478 120.500 0.135 0.000 2.096 107 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 107 R C 2.073 178.413 176.300 0.065 0.000 1.127 107 R CA 1.645 57.791 56.100 0.076 0.000 0.968 107 R CB -0.912 29.408 30.300 0.033 0.000 0.861 107 R HN 0.406 nan 8.270 nan 0.000 0.440 108 Q N -0.475 119.357 119.800 0.053 0.000 2.291 108 Q HA -0.031 4.309 4.340 -0.000 0.000 0.205 108 Q C 0.289 176.327 176.000 0.065 0.000 0.970 108 Q CA 1.359 57.188 55.803 0.043 0.000 0.876 108 Q CB 0.176 28.925 28.738 0.020 0.000 0.935 108 Q HN 0.367 nan 8.270 nan 0.000 0.455 109 N N -0.176 118.586 118.700 0.103 0.000 2.235 109 N HA 0.014 4.754 4.740 -0.000 0.000 0.231 109 N C 0.577 176.176 175.510 0.148 0.000 1.177 109 N CA -0.014 53.107 53.050 0.118 0.000 0.874 109 N CB 0.707 39.273 38.487 0.132 0.000 1.097 109 N HN 0.178 nan 8.380 nan 0.000 0.518 110 L N 2.277 123.578 121.223 0.131 0.000 2.191 110 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 110 L C 1.907 178.851 176.870 0.122 0.000 1.103 110 L CA 1.566 56.480 54.840 0.123 0.000 0.769 110 L CB -0.568 41.532 42.059 0.068 0.000 0.908 110 L HN 0.258 nan 8.230 nan 0.000 0.438 111 N N -1.497 117.262 118.700 0.098 0.000 2.223 111 N HA -0.161 4.579 4.740 -0.000 0.000 0.185 111 N C 1.437 177.013 175.510 0.111 0.000 1.016 111 N CA 1.751 54.854 53.050 0.088 0.000 0.863 111 N CB -1.254 37.270 38.487 0.063 0.000 0.983 111 N HN 0.498 nan 8.380 nan 0.000 0.429 112 T N -4.877 109.754 114.554 0.129 0.000 3.069 112 T HA 0.081 4.431 4.350 -0.000 0.000 0.252 112 T C 0.271 175.080 174.700 0.181 0.000 1.053 112 T CA -0.786 61.394 62.100 0.133 0.000 0.964 112 T CB -0.937 67.994 68.868 0.104 0.000 1.005 112 T HN 0.206 nan 8.240 nan 0.000 0.532 113 Y N 4.116 124.465 120.300 0.080 0.000 2.805 113 Y HA 0.270 4.819 4.550 -0.001 0.000 0.331 113 Y C 0.093 176.093 175.900 0.165 0.000 1.241 113 Y CA -0.145 58.006 58.100 0.084 0.000 1.546 113 Y CB 0.215 38.654 38.460 -0.036 0.000 1.248 113 Y HN 0.352 nan 8.280 nan 0.000 0.559 114 S N 5.067 120.720 115.700 -0.079 0.000 2.502 114 S HA 0.379 4.848 4.470 -0.000 0.000 0.304 114 S C 0.240 174.750 174.600 -0.150 0.000 1.097 114 S CA -1.162 57.026 58.200 -0.020 0.000 1.045 114 S CB 2.010 65.230 63.200 0.033 0.000 1.019 114 S HN 0.803 nan 8.310 nan 0.000 0.481 115 K N 1.481 121.859 120.400 -0.036 0.000 2.360 115 K HA -0.121 4.198 4.320 -0.000 0.000 0.201 115 K C 1.883 178.409 176.600 -0.124 0.000 1.046 115 K CA 1.057 57.338 56.287 -0.011 0.000 0.945 115 K CB -0.123 32.408 32.500 0.052 0.000 0.750 115 K HN 0.736 nan 8.250 nan 0.000 0.464 116 K N 0.442 120.702 120.400 -0.233 0.000 2.209 116 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 116 K C 0.984 177.304 176.600 -0.467 0.000 1.048 116 K CA 1.358 57.426 56.287 -0.366 0.000 0.940 116 K CB 0.007 32.191 32.500 -0.527 0.000 0.729 116 K HN 0.210 nan 8.250 nan 0.000 0.451 117 Y N 0.218 120.273 120.300 -0.408 0.000 2.466 117 Y HA 0.202 4.752 4.550 -0.000 0.000 0.272 117 Y C 0.565 176.111 175.900 -0.590 0.000 1.169 117 Y CA -0.640 57.046 58.100 -0.690 0.000 1.285 117 Y CB 0.293 37.931 38.460 -1.370 0.000 1.078 117 Y HN -0.040 nan 8.280 nan 0.000 0.523 118 M N 0.825 120.299 119.600 -0.210 0.000 2.238 118 M HA 0.037 4.516 4.480 -0.000 0.000 0.347 118 M C 0.437 176.761 176.300 0.041 0.000 1.173 118 M CA 0.462 55.751 55.300 -0.019 0.000 1.147 118 M CB 0.457 33.089 32.600 0.054 0.000 1.547 118 M HN 0.264 nan 8.290 nan 0.000 0.455 119 L N 2.318 123.595 121.223 0.089 0.000 3.678 119 L HA -0.288 4.052 4.340 -0.000 0.000 0.425 119 L C -0.491 176.448 176.870 0.114 0.000 1.240 119 L CA 0.017 54.917 54.840 0.100 0.000 0.876 119 L CB -2.215 39.884 42.059 0.067 0.000 1.766 119 L HN 0.620 nan 8.230 nan 0.000 0.917 120 Y N 1.869 122.157 120.300 -0.021 0.000 2.578 120 Y HA 0.227 4.777 4.550 -0.000 0.000 0.339 120 Y C -1.216 174.686 175.900 0.003 0.000 1.231 120 Y CA -1.459 56.623 58.100 -0.031 0.000 1.461 120 Y CB 0.509 38.941 38.460 -0.047 0.000 1.323 120 Y HN -0.038 nan 8.280 nan 0.000 0.590 121 P HA -0.047 nan 4.420 nan 0.000 0.266 121 P C -0.292 176.915 177.300 -0.156 0.000 1.195 121 P CA 0.142 63.097 63.100 -0.241 0.000 0.768 121 P CB 0.447 31.975 31.700 -0.286 0.000 0.838 125 L N 1.522 122.232 121.223 -0.855 0.000 2.592 125 L HA 0.261 4.601 4.340 -0.000 0.000 0.227 125 L C 0.046 176.812 176.870 -0.173 0.000 1.127 125 L CA 0.030 54.459 54.840 -0.684 0.000 0.884 125 L CB 0.172 41.717 42.059 -0.857 0.000 1.065 125 L HN 0.301 nan 8.230 nan 0.000 0.457 126 c N 1.464 119.999 118.600 -0.108 0.000 2.158 126 c HA 0.328 4.898 4.570 -0.000 0.000 0.350 126 c C 0.679 174.737 174.090 -0.053 0.000 1.064 126 c CA -0.579 55.728 56.329 -0.037 0.000 1.507 126 c CB -1.069 41.394 42.510 -0.077 0.000 1.934 126 c HN 0.168 nan 8.230 nan 0.000 0.479 127 K N 1.529 121.908 120.400 -0.035 0.000 2.318 127 K HA 0.806 5.126 4.320 -0.000 0.000 0.249 127 K C 0.428 177.021 176.600 -0.011 0.000 0.942 127 K CA 0.855 57.127 56.287 -0.025 0.000 0.808 127 K CB 1.481 33.963 32.500 -0.030 0.000 1.189 127 K HN 0.833 nan 8.250 nan 0.000 0.428 128 G N 1.315 110.113 108.800 -0.003 0.000 2.416 128 G HA2 0.041 4.001 3.960 -0.000 0.000 0.203 128 G HA3 0.041 4.001 3.960 -0.000 0.000 0.203 128 G C -1.450 173.458 174.900 0.012 0.000 1.227 128 G CA -0.385 44.715 45.100 -0.000 0.000 1.041 128 G HN 0.623 nan 8.290 nan 0.000 0.546 129 E N -1.663 118.541 120.200 0.008 0.000 2.375 129 E HA 0.767 5.117 4.350 -0.000 0.000 0.280 129 E C -1.875 174.724 176.600 -0.002 0.000 0.972 129 E CA -0.596 55.820 56.400 0.026 0.000 0.782 129 E CB 1.833 31.551 29.700 0.030 0.000 1.229 129 E HN 1.433 nan 8.360 nan 0.000 0.439 130 L N 2.518 123.752 121.223 0.018 0.000 2.580 130 L HA 0.500 4.840 4.340 -0.000 0.000 0.266 130 L C -1.010 175.931 176.870 0.119 0.000 0.955 130 L CA -0.245 54.566 54.840 -0.048 0.000 0.886 130 L CB 1.365 43.225 42.059 -0.332 0.000 1.263 130 L HN 0.488 nan 8.230 nan 0.000 0.406 133 c N 0.000 118.683 118.600 0.138 0.000 2.653 133 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 133 c CA 0.000 56.344 56.329 0.025 0.000 1.963 133 c CB 0.000 42.432 42.510 -0.130 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568