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 3cvc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETFTVKMGAD SGLFQFEPAN VTVHPGDTVK WVNNKLPPHN ILFDDKQVPG DATA SEQUENCE ASKELADKLS HSQLMFSPGE SYEITFSSDF PAGTYTYYCA PHRGAGMVGK DATA SEQUENCE ITVEG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.430 176.600 -0.283 0.000 1.382 1 E CA 0.000 56.253 56.400 -0.245 0.000 0.976 1 E CB 0.000 29.462 29.700 -0.396 0.000 0.812 2 T N 3.161 117.496 114.554 -0.366 0.000 2.797 2 T HA 0.564 5.323 4.350 0.680 0.000 0.279 2 T C -1.037 173.388 174.700 -0.458 0.000 0.991 2 T CA -0.295 61.648 62.100 -0.263 0.000 0.979 2 T CB 0.180 68.964 68.868 -0.139 0.000 0.943 2 T HN 0.232 nan 8.240 nan 0.000 0.444 3 F N 1.585 121.482 119.950 -0.089 0.000 2.444 3 F HA 0.423 5.360 4.527 0.683 0.000 0.342 3 F C 0.955 176.656 175.800 -0.166 0.000 1.121 3 F CA -0.837 57.097 58.000 -0.110 0.000 0.997 3 F CB 1.672 40.601 39.000 -0.119 0.000 1.130 3 F HN 0.348 nan 8.300 nan 0.000 0.454 4 T N 3.479 118.046 114.554 0.021 0.000 2.799 4 T HA 0.567 5.325 4.350 0.680 0.000 0.286 4 T C -0.520 174.150 174.700 -0.050 0.000 0.973 4 T CA -0.539 61.534 62.100 -0.045 0.000 1.035 4 T CB 1.315 70.174 68.868 -0.016 0.000 0.932 4 T HN 0.250 nan 8.240 nan 0.000 0.469 5 V N 4.511 124.344 119.914 -0.135 0.000 2.444 5 V HA 0.363 4.891 4.120 0.680 0.000 0.294 5 V C 0.039 176.219 176.094 0.144 0.000 1.022 5 V CA -1.047 61.227 62.300 -0.042 0.000 0.850 5 V CB 1.691 33.373 31.823 -0.235 0.000 0.992 5 V HN 0.752 nan 8.190 nan 0.000 0.426 6 K N 5.221 125.731 120.400 0.183 0.000 2.276 6 K HA 0.530 5.258 4.320 0.680 0.000 0.283 6 K C -0.462 176.286 176.600 0.246 0.000 1.044 6 K CA -0.199 56.201 56.287 0.188 0.000 0.944 6 K CB 0.994 33.559 32.500 0.109 0.000 1.012 6 K HN 0.594 nan 8.250 nan 0.000 0.472 7 M N 2.537 122.260 119.600 0.205 0.000 2.094 7 M HA 0.228 5.116 4.480 0.680 0.000 0.348 7 M C 0.245 176.391 176.300 -0.256 0.000 1.267 7 M CA -0.091 55.181 55.300 -0.047 0.000 1.125 7 M CB 0.861 33.491 32.600 0.049 0.000 1.527 7 M HN 0.899 nan 8.290 nan 0.000 0.447 8 G N 2.303 110.880 108.800 -0.372 0.000 3.055 8 G HA2 0.111 4.479 3.960 0.680 0.000 0.686 8 G HA3 0.111 4.479 3.960 0.680 0.000 0.686 8 G C -0.637 174.227 174.900 -0.059 0.000 1.087 8 G CA -0.586 44.421 45.100 -0.155 0.000 0.779 8 G HN 1.036 nan 8.290 nan 0.000 0.599 9 A N 1.926 124.705 122.820 -0.068 0.000 2.407 9 A HA 0.596 5.324 4.320 0.680 0.000 0.248 9 A C 1.429 178.998 177.584 -0.026 0.000 1.082 9 A CA 0.715 52.730 52.037 -0.038 0.000 0.785 9 A CB 0.292 19.259 19.000 -0.054 0.000 1.020 9 A HN 0.767 nan 8.150 nan 0.000 0.489 10 D N 1.259 121.655 120.400 -0.007 0.000 2.172 10 D HA -0.175 4.873 4.640 0.680 0.000 0.196 10 D C 2.063 178.352 176.300 -0.018 0.000 0.999 10 D CA 2.227 56.226 54.000 -0.003 0.000 0.856 10 D CB -0.155 40.647 40.800 0.004 0.000 0.934 10 D HN 0.675 nan 8.370 nan 0.000 0.453 11 S N -0.918 114.762 115.700 -0.034 0.000 2.603 11 S HA 0.282 5.160 4.470 0.680 0.000 0.220 11 S C 1.316 175.872 174.600 -0.074 0.000 0.967 11 S CA 0.448 58.620 58.200 -0.046 0.000 0.920 11 S CB 0.367 63.539 63.200 -0.046 0.000 0.773 11 S HN 0.337 nan 8.310 nan 0.000 0.529 12 G N 0.794 109.539 108.800 -0.092 0.000 2.638 12 G HA2 -0.118 4.250 3.960 0.680 0.000 0.269 12 G HA3 -0.118 4.250 3.960 0.680 0.000 0.269 12 G C -0.635 174.106 174.900 -0.264 0.000 1.141 12 G CA -0.160 44.851 45.100 -0.149 0.000 1.081 12 G HN 0.516 nan 8.290 nan 0.000 0.527 13 L N -0.800 120.262 121.223 -0.270 0.000 2.371 13 L HA 0.630 5.378 4.340 0.680 0.000 0.262 13 L C 0.286 176.957 176.870 -0.332 0.000 1.006 13 L CA -1.263 53.362 54.840 -0.358 0.000 0.818 13 L CB 1.850 43.795 42.059 -0.190 0.000 1.354 13 L HN 0.161 nan 8.230 nan 0.000 0.415 14 F N 1.835 121.667 119.950 -0.197 0.000 2.652 14 F HA 0.298 5.233 4.527 0.680 0.000 0.352 14 F C 0.423 176.063 175.800 -0.267 0.000 1.259 14 F CA -0.236 57.581 58.000 -0.306 0.000 1.249 14 F CB 0.016 38.774 39.000 -0.404 0.000 1.628 14 F HN 0.385 nan 8.300 nan 0.000 0.654 15 Q N 1.112 120.821 119.800 -0.152 0.000 2.416 15 Q HA 0.407 5.155 4.340 0.680 0.000 0.281 15 Q C -1.187 174.659 176.000 -0.258 0.000 1.067 15 Q CA -1.116 54.595 55.803 -0.152 0.000 0.809 15 Q CB 2.731 31.442 28.738 -0.045 0.000 1.418 15 Q HN 0.228 nan 8.270 nan 0.000 0.411 16 F N 0.660 120.632 119.950 0.037 0.000 2.427 16 F HA 0.249 5.192 4.527 0.694 0.000 0.352 16 F C 0.553 176.400 175.800 0.078 0.000 1.100 16 F CA -0.294 57.768 58.000 0.105 0.000 1.191 16 F CB 1.365 40.494 39.000 0.216 0.000 1.128 16 F HN 0.265 nan 8.300 nan 0.000 0.533 17 E N 5.650 126.000 120.200 0.249 0.000 2.235 17 E HA 0.379 5.137 4.350 0.680 0.000 0.252 17 E C -2.892 173.784 176.600 0.126 0.000 0.886 17 E CA -2.332 54.152 56.400 0.140 0.000 0.767 17 E CB 1.607 31.355 29.700 0.080 0.000 1.205 17 E HN 0.410 nan 8.360 nan 0.000 0.421 18 P HA 0.360 nan 4.420 nan 0.000 0.276 18 P C 0.510 177.887 177.300 0.129 0.000 1.252 18 P CA 0.027 63.181 63.100 0.090 0.000 0.802 18 P CB 1.584 33.316 31.700 0.054 0.000 1.035 19 A N 1.959 124.842 122.820 0.105 0.000 1.897 19 A HA -0.043 4.685 4.320 0.680 0.000 0.215 19 A C 0.755 178.375 177.584 0.061 0.000 1.181 19 A CA 1.252 53.352 52.037 0.105 0.000 0.620 19 A CB -0.655 18.385 19.000 0.067 0.000 0.821 19 A HN 0.587 nan 8.150 nan 0.000 0.443 20 N N -0.559 118.162 118.700 0.035 0.000 2.314 20 N HA 0.495 5.643 4.740 0.680 0.000 0.294 20 N C -1.049 174.444 175.510 -0.029 0.000 1.029 20 N CA -0.112 52.944 53.050 0.010 0.000 0.845 20 N CB 2.207 40.693 38.487 -0.002 0.000 1.321 20 N HN 0.264 nan 8.380 nan 0.000 0.481 21 V N -1.076 118.795 119.914 -0.070 0.000 2.876 21 V HA 0.740 5.268 4.120 0.680 0.000 0.312 21 V C -0.157 175.772 176.094 -0.276 0.000 1.085 21 V CA -0.596 61.580 62.300 -0.207 0.000 0.945 21 V CB 1.893 33.547 31.823 -0.282 0.000 1.017 21 V HN 0.488 nan 8.190 nan 0.000 0.428 22 T N 3.815 118.141 114.554 -0.381 0.000 2.779 22 T HA 0.739 5.497 4.350 0.680 0.000 0.280 22 T C -0.187 174.199 174.700 -0.523 0.000 0.987 22 T CA -0.254 61.645 62.100 -0.336 0.000 0.966 22 T CB 1.333 70.089 68.868 -0.187 0.000 0.933 22 T HN 1.446 nan 8.240 nan 0.000 0.442 23 V N 0.714 120.390 119.914 -0.395 0.000 3.126 23 V HA 0.660 5.188 4.120 0.680 0.000 0.314 23 V C -0.769 175.290 176.094 -0.058 0.000 1.138 23 V CA -0.972 61.168 62.300 -0.266 0.000 1.034 23 V CB 2.170 33.824 31.823 -0.282 0.000 1.075 23 V HN 0.885 nan 8.190 nan 0.000 0.442 24 H N 1.288 120.360 119.070 0.004 0.000 2.499 24 H HA 0.570 5.542 4.556 0.693 0.000 0.340 24 H C -2.699 172.663 175.328 0.057 0.000 1.148 24 H CA -1.941 54.124 56.048 0.029 0.000 1.215 24 H CB 2.439 32.237 29.762 0.060 0.000 1.529 24 H HN 0.541 nan 8.280 nan 0.000 0.510 25 P HA -0.009 nan 4.420 nan 0.000 0.264 25 P C 0.658 178.082 177.300 0.205 0.000 1.179 25 P CA 1.908 65.041 63.100 0.055 0.000 0.763 25 P CB 0.374 32.042 31.700 -0.054 0.000 0.806 26 G N 1.518 110.424 108.800 0.176 0.000 2.241 26 G HA2 -0.198 4.171 3.960 0.680 0.000 0.244 26 G HA3 -0.198 4.171 3.960 0.680 0.000 0.244 26 G C 0.138 175.131 174.900 0.156 0.000 0.998 26 G CA -0.107 45.078 45.100 0.142 0.000 0.621 26 G HN 0.510 nan 8.290 nan 0.000 0.519 27 D N 0.836 121.368 120.400 0.219 0.000 2.377 27 D HA 0.581 5.629 4.640 0.680 0.000 0.245 27 D C 0.420 176.875 176.300 0.259 0.000 1.196 27 D CA 0.712 54.850 54.000 0.229 0.000 0.962 27 D CB 0.890 41.894 40.800 0.339 0.000 1.127 27 D HN 0.119 nan 8.370 nan 0.000 0.471 28 T N 0.118 114.796 114.554 0.208 0.000 2.841 28 T HA 0.443 5.201 4.350 0.680 0.000 0.283 28 T C -0.465 174.328 174.700 0.155 0.000 1.000 28 T CA -0.637 61.553 62.100 0.150 0.000 0.977 28 T CB 1.552 70.441 68.868 0.034 0.000 0.979 28 T HN -0.036 nan 8.240 nan 0.000 0.446 29 V N 3.637 123.600 119.914 0.081 0.000 2.398 29 V HA 0.499 5.027 4.120 0.680 0.000 0.286 29 V C 0.097 175.990 176.094 -0.335 0.000 1.026 29 V CA -0.743 61.452 62.300 -0.175 0.000 0.868 29 V CB 1.484 33.092 31.823 -0.358 0.000 0.982 29 V HN 0.707 nan 8.190 nan 0.000 0.443 30 K N 5.370 125.583 120.400 -0.312 0.000 2.339 30 K HA 0.326 5.054 4.320 0.680 0.000 0.264 30 K C -1.174 175.321 176.600 -0.174 0.000 0.986 30 K CA -0.562 55.630 56.287 -0.158 0.000 0.866 30 K CB 0.990 33.452 32.500 -0.062 0.000 1.103 30 K HN 0.635 nan 8.250 nan 0.000 0.441 31 W N 4.352 125.683 121.300 0.050 0.000 2.351 31 W HA 0.317 5.373 4.660 0.659 0.000 0.311 31 W C -0.478 176.102 176.519 0.100 0.000 1.168 31 W CA -0.783 56.624 57.345 0.103 0.000 1.200 31 W CB 1.729 31.271 29.460 0.138 0.000 1.221 31 W HN 0.166 nan 8.180 nan 0.000 0.519 32 V N 3.780 123.868 119.914 0.291 0.000 2.487 32 V HA 0.070 4.598 4.120 0.680 0.000 0.298 32 V C 0.196 176.415 176.094 0.207 0.000 1.028 32 V CA -1.062 61.358 62.300 0.200 0.000 0.860 32 V CB 1.490 33.389 31.823 0.127 0.000 0.991 32 V HN 0.360 nan 8.190 nan 0.000 0.427 33 N N 3.700 122.511 118.700 0.185 0.000 2.427 33 N HA 0.056 5.204 4.740 0.680 0.000 0.269 33 N C 0.541 176.146 175.510 0.160 0.000 1.235 33 N CA 0.509 53.673 53.050 0.190 0.000 0.934 33 N CB 0.527 39.111 38.487 0.161 0.000 1.121 33 N HN 0.763 nan 8.380 nan 0.000 0.480 34 N N 2.622 121.419 118.700 0.162 0.000 2.724 34 N HA 0.178 5.326 4.740 0.680 0.000 0.226 34 N C -0.961 174.617 175.510 0.113 0.000 1.030 34 N CA 1.037 54.156 53.050 0.116 0.000 1.038 34 N CB 0.444 38.984 38.487 0.088 0.000 1.475 34 N HN 0.290 nan 8.380 nan 0.000 0.472 35 K N 0.458 120.944 120.400 0.143 0.000 2.508 35 K HA 0.346 5.075 4.320 0.680 0.000 0.260 35 K C -0.499 176.240 176.600 0.232 0.000 0.949 35 K CA -0.695 55.668 56.287 0.127 0.000 0.834 35 K CB 2.021 34.552 32.500 0.052 0.000 1.365 35 K HN 0.223 nan 8.250 nan 0.000 0.437 36 L N 0.297 121.610 121.223 0.149 0.000 3.597 36 L HA -0.195 4.553 4.340 0.680 0.000 0.440 36 L C -1.869 175.025 176.870 0.040 0.000 1.277 36 L CA -0.194 54.744 54.840 0.163 0.000 0.852 36 L CB -1.442 40.747 42.059 0.216 0.000 1.708 36 L HN 0.371 nan 8.230 nan 0.000 0.885 37 P HA 0.267 nan 4.420 nan 0.000 0.274 37 P C -2.218 174.926 177.300 -0.260 0.000 1.256 37 P CA -0.892 61.995 63.100 -0.355 0.000 0.795 37 P CB 0.105 31.745 31.700 -0.101 0.000 1.038 38 P HA 0.302 nan 4.420 nan 0.000 0.279 38 P C -0.687 176.163 177.300 -0.751 0.000 1.252 38 P CA 0.126 62.789 63.100 -0.728 0.000 0.811 38 P CB 0.834 31.803 31.700 -1.218 0.000 1.035 39 H N 0.483 119.426 119.070 -0.212 0.000 2.865 39 H HA 0.410 5.374 4.556 0.681 0.000 0.372 39 H C 0.077 175.310 175.328 -0.157 0.000 1.173 39 H CA -0.391 55.579 56.048 -0.130 0.000 1.147 39 H CB 2.203 31.945 29.762 -0.033 0.000 1.805 39 H HN 0.541 nan 8.280 nan 0.000 0.553 40 N N 0.509 119.221 118.700 0.020 0.000 3.102 40 N HA 0.403 5.552 4.740 0.680 0.000 0.299 40 N C -1.209 174.263 175.510 -0.062 0.000 1.482 40 N CA -0.761 52.258 53.050 -0.052 0.000 0.785 40 N CB 1.378 39.820 38.487 -0.075 0.000 1.680 40 N HN 0.522 nan 8.380 nan 0.000 0.594 41 I N 0.457 120.889 120.570 -0.230 0.000 2.493 41 I HA 0.324 4.902 4.170 0.680 0.000 0.279 41 I C -0.978 174.893 176.117 -0.411 0.000 1.045 41 I CA -0.413 60.633 61.300 -0.422 0.000 1.106 41 I CB 1.227 38.747 38.000 -0.800 0.000 1.216 41 I HN 0.259 nan 8.210 nan 0.000 0.459 42 L N 5.988 126.899 121.223 -0.520 0.000 2.325 42 L HA 0.526 5.274 4.340 0.680 0.000 0.281 42 L C -0.715 175.832 176.870 -0.538 0.000 1.004 42 L CA -0.614 53.902 54.840 -0.539 0.000 0.823 42 L CB 1.397 42.974 42.059 -0.804 0.000 1.236 42 L HN 0.345 nan 8.230 nan 0.000 0.415 43 F N 1.383 121.230 119.950 -0.171 0.000 2.412 43 F HA 0.108 5.080 4.527 0.742 0.000 0.348 43 F C 0.911 176.758 175.800 0.079 0.000 1.102 43 F CA -0.200 57.813 58.000 0.023 0.000 1.196 43 F CB 0.574 39.619 39.000 0.076 0.000 1.144 43 F HN 0.405 nan 8.300 nan 0.000 0.541 44 D N 3.573 124.164 120.400 0.319 0.000 2.338 44 D HA -0.032 5.017 4.640 0.680 0.000 0.255 44 D C 1.010 177.436 176.300 0.211 0.000 1.237 44 D CA -0.177 54.002 54.000 0.297 0.000 0.883 44 D CB 0.535 41.496 40.800 0.268 0.000 1.087 44 D HN 0.637 nan 8.370 nan 0.000 0.485 45 D N 3.603 124.100 120.400 0.162 0.000 2.263 45 D HA -0.200 4.849 4.640 0.680 0.000 0.208 45 D C 0.760 177.102 176.300 0.069 0.000 0.971 45 D CA 0.629 54.691 54.000 0.104 0.000 0.867 45 D CB 0.276 41.123 40.800 0.079 0.000 0.929 45 D HN 0.225 nan 8.370 nan 0.000 0.492 46 K N 0.075 120.518 120.400 0.070 0.000 2.418 46 K HA 0.057 4.785 4.320 0.680 0.000 0.195 46 K C 0.913 177.533 176.600 0.033 0.000 1.035 46 K CA 0.376 56.688 56.287 0.041 0.000 1.003 46 K CB 0.260 32.781 32.500 0.035 0.000 0.793 46 K HN 0.440 nan 8.250 nan 0.000 0.494 47 Q N 0.814 120.648 119.800 0.057 0.000 2.215 47 Q HA 0.158 4.906 4.340 0.680 0.000 0.337 47 Q C -0.586 175.436 176.000 0.037 0.000 0.887 47 Q CA -0.277 55.553 55.803 0.045 0.000 1.134 47 Q CB 1.120 29.901 28.738 0.072 0.000 1.303 47 Q HN 0.003 nan 8.270 nan 0.000 0.421 48 V N -3.420 116.475 119.914 -0.032 0.000 2.960 48 V HA 0.742 5.270 4.120 0.680 0.000 0.315 48 V C -2.913 173.022 176.094 -0.266 0.000 1.087 48 V CA -3.155 59.005 62.300 -0.233 0.000 0.982 48 V CB 1.757 33.495 31.823 -0.141 0.000 1.039 48 V HN -0.033 nan 8.190 nan 0.000 0.437 49 P HA 0.356 nan 4.420 nan 0.000 0.268 49 P C 0.943 178.174 177.300 -0.115 0.000 1.204 49 P CA 1.747 64.710 63.100 -0.229 0.000 0.768 49 P CB 0.836 32.399 31.700 -0.229 0.000 0.842 50 G N 3.285 112.048 108.800 -0.061 0.000 2.179 50 G HA2 -0.169 4.199 3.960 0.680 0.000 0.260 50 G HA3 -0.169 4.199 3.960 0.680 0.000 0.260 50 G C 0.638 175.527 174.900 -0.018 0.000 0.977 50 G CA 0.409 45.494 45.100 -0.025 0.000 0.641 50 G HN 0.964 nan 8.290 nan 0.000 0.533 51 A N -1.458 121.345 122.820 -0.029 0.000 2.745 51 A HA 0.060 4.788 4.320 0.680 0.000 0.296 51 A C 1.006 178.594 177.584 0.006 0.000 1.500 51 A CA 2.040 54.072 52.037 -0.008 0.000 0.766 51 A CB -1.748 17.251 19.000 -0.003 0.000 1.030 51 A HN 2.345 nan 8.150 nan 0.000 0.489 52 S N -0.758 114.946 115.700 0.006 0.000 2.422 52 S HA 0.475 5.354 4.470 0.680 0.000 0.308 52 S C 1.073 175.688 174.600 0.026 0.000 1.097 52 S CA 0.171 58.381 58.200 0.017 0.000 1.099 52 S CB 1.074 64.285 63.200 0.018 0.000 0.976 52 S HN 0.611 nan 8.310 nan 0.000 0.471 53 K N 3.903 124.320 120.400 0.029 0.000 2.097 53 K HA -0.129 4.600 4.320 0.680 0.000 0.206 53 K C 1.446 178.062 176.600 0.025 0.000 1.049 53 K CA 1.728 58.035 56.287 0.033 0.000 0.933 53 K CB -0.109 32.409 32.500 0.030 0.000 0.717 53 K HN 0.794 nan 8.250 nan 0.000 0.442 54 E N 0.537 120.750 120.200 0.021 0.000 2.077 54 E HA -0.216 4.543 4.350 0.680 0.000 0.193 54 E C 2.011 178.618 176.600 0.011 0.000 0.989 54 E CA 1.176 57.587 56.400 0.018 0.000 0.800 54 E CB -0.113 29.601 29.700 0.024 0.000 0.746 54 E HN 0.205 nan 8.360 nan 0.000 0.452 55 L N 0.998 122.229 121.223 0.014 0.000 2.027 55 L HA -0.106 4.643 4.340 0.680 0.000 0.206 55 L C 2.218 179.047 176.870 -0.069 0.000 1.074 55 L CA 2.078 56.911 54.840 -0.012 0.000 0.745 55 L CB -0.761 41.312 42.059 0.024 0.000 0.898 55 L HN 0.033 nan 8.230 nan 0.000 0.433 56 A N -0.638 122.178 122.820 -0.006 0.000 1.883 56 A HA -0.250 4.478 4.320 0.680 0.000 0.217 56 A C 1.998 179.590 177.584 0.013 0.000 1.186 56 A CA 2.029 54.090 52.037 0.040 0.000 0.624 56 A CB -0.983 18.093 19.000 0.127 0.000 0.822 56 A HN 0.550 nan 8.150 nan 0.000 0.444 57 D N -0.617 119.785 120.400 0.003 0.000 2.144 57 D HA -0.153 4.895 4.640 0.680 0.000 0.199 57 D C 1.871 178.146 176.300 -0.041 0.000 0.984 57 D CA 1.583 55.575 54.000 -0.012 0.000 0.834 57 D CB -0.259 40.537 40.800 -0.007 0.000 0.955 57 D HN 0.624 nan 8.370 nan 0.000 0.465 58 K N 0.367 120.732 120.400 -0.059 0.000 2.057 58 K HA -0.072 4.656 4.320 0.680 0.000 0.207 58 K C 2.066 178.586 176.600 -0.133 0.000 1.049 58 K CA 0.764 57.009 56.287 -0.071 0.000 0.931 58 K CB -0.058 32.410 32.500 -0.053 0.000 0.714 58 K HN 0.123 nan 8.250 nan 0.000 0.440 59 L N 0.690 121.752 121.223 -0.268 0.000 2.240 59 L HA 0.011 4.759 4.340 0.680 0.000 0.211 59 L C 0.890 177.750 176.870 -0.017 0.000 1.106 59 L CA -0.045 54.563 54.840 -0.386 0.000 0.793 59 L CB -0.012 41.415 42.059 -1.052 0.000 0.927 59 L HN 0.009 nan 8.230 nan 0.000 0.446 60 S N -0.929 114.793 115.700 0.037 0.000 2.585 60 S HA 0.069 4.947 4.470 0.680 0.000 0.273 60 S C 0.069 174.562 174.600 -0.177 0.000 1.339 60 S CA -0.266 57.958 58.200 0.040 0.000 1.028 60 S CB 0.471 63.670 63.200 -0.001 0.000 0.906 60 S HN 0.192 nan 8.310 nan 0.000 0.528 61 H N 1.936 120.699 119.070 -0.511 0.000 2.539 61 H HA 0.271 5.234 4.556 0.677 0.000 0.247 61 H C 0.947 176.042 175.328 -0.390 0.000 1.363 61 H CA -0.375 55.270 56.048 -0.672 0.000 1.371 61 H CB 0.150 29.118 29.762 -1.324 0.000 1.438 61 H HN 0.663 nan 8.280 nan 0.000 0.523 62 S N 2.699 118.241 115.700 -0.265 0.000 2.447 62 S HA -0.080 4.798 4.470 0.680 0.000 0.233 62 S C 0.625 175.159 174.600 -0.111 0.000 1.006 62 S CA 0.157 58.261 58.200 -0.161 0.000 0.957 62 S CB 0.094 63.211 63.200 -0.138 0.000 0.773 62 S HN 0.494 nan 8.310 nan 0.000 0.507 63 Q N 1.374 121.073 119.800 -0.167 0.000 2.352 63 Q HA 0.502 5.250 4.340 0.680 0.000 0.260 63 Q C -0.418 175.632 176.000 0.084 0.000 0.976 63 Q CA -0.008 55.765 55.803 -0.050 0.000 0.881 63 Q CB 0.549 29.230 28.738 -0.096 0.000 1.235 63 Q HN 0.426 nan 8.270 nan 0.000 0.419 64 L N 2.388 123.618 121.223 0.013 0.000 2.456 64 L HA 0.135 4.883 4.340 0.680 0.000 0.272 64 L C 0.063 176.867 176.870 -0.111 0.000 1.189 64 L CA 0.417 55.168 54.840 -0.149 0.000 0.846 64 L CB 0.212 42.064 42.059 -0.346 0.000 1.111 64 L HN 0.518 nan 8.230 nan 0.000 0.475 65 M N 2.970 122.434 119.600 -0.226 0.000 2.114 65 M HA 0.258 5.146 4.480 0.680 0.000 0.332 65 M C -0.320 175.869 176.300 -0.184 0.000 1.014 65 M CA -0.084 55.161 55.300 -0.092 0.000 0.956 65 M CB 1.398 33.943 32.600 -0.093 0.000 1.551 65 M HN 0.443 nan 8.290 nan 0.000 0.427 66 F N -0.588 119.372 119.950 0.016 0.000 2.653 66 F HA 0.185 5.121 4.527 0.682 0.000 0.288 66 F C 1.519 177.333 175.800 0.024 0.000 1.121 66 F CA -0.050 57.954 58.000 0.006 0.000 1.384 66 F CB 0.499 39.500 39.000 0.002 0.000 1.115 66 F HN 0.424 nan 8.300 nan 0.000 0.599 67 S N 1.894 117.720 115.700 0.210 0.000 2.499 67 S HA 0.285 5.163 4.470 0.680 0.000 0.275 67 S C -2.520 172.150 174.600 0.117 0.000 1.257 67 S CA -1.725 56.562 58.200 0.144 0.000 1.050 67 S CB 0.420 63.691 63.200 0.119 0.000 0.937 67 S HN -0.230 nan 8.310 nan 0.000 0.490 68 P HA 0.227 nan 4.420 nan 0.000 0.263 68 P C 0.859 178.212 177.300 0.088 0.000 1.195 68 P CA 0.831 63.988 63.100 0.095 0.000 0.762 68 P CB 0.428 32.176 31.700 0.080 0.000 0.799 69 G N 1.982 110.839 108.800 0.094 0.000 2.217 69 G HA2 -0.221 4.147 3.960 0.680 0.000 0.246 69 G HA3 -0.221 4.147 3.960 0.680 0.000 0.246 69 G C 0.190 175.145 174.900 0.092 0.000 0.990 69 G CA 0.214 45.366 45.100 0.086 0.000 0.627 69 G HN 0.680 nan 8.290 nan 0.000 0.522 70 E N 0.793 121.053 120.200 0.099 0.000 2.408 70 E HA 0.569 5.327 4.350 0.680 0.000 0.259 70 E C 0.371 177.041 176.600 0.116 0.000 1.110 70 E CA 0.159 56.619 56.400 0.100 0.000 0.929 70 E CB 0.996 30.755 29.700 0.099 0.000 0.971 70 E HN 0.846 nan 8.360 nan 0.000 0.438 71 S N 1.348 117.121 115.700 0.122 0.000 2.627 71 S HA 0.531 5.409 4.470 0.680 0.000 0.283 71 S C -1.475 173.251 174.600 0.209 0.000 1.127 71 S CA -0.961 57.336 58.200 0.162 0.000 0.863 71 S CB 1.268 64.548 63.200 0.133 0.000 1.121 71 S HN 0.662 nan 8.310 nan 0.000 0.479 72 Y N 0.116 120.486 120.300 0.116 0.000 2.433 72 Y HA 0.594 5.548 4.550 0.672 0.000 0.337 72 Y C -1.341 174.727 175.900 0.279 0.000 1.026 72 Y CA -0.411 57.764 58.100 0.125 0.000 1.037 72 Y CB 1.823 40.263 38.460 -0.035 0.000 1.245 72 Y HN 0.797 nan 8.280 nan 0.000 0.443 73 E N 5.751 125.669 120.200 -0.471 0.000 2.288 73 E HA 0.677 5.435 4.350 0.680 0.000 0.268 73 E C -1.169 175.099 176.600 -0.553 0.000 0.885 73 E CA -0.723 55.476 56.400 -0.335 0.000 0.767 73 E CB 2.979 32.590 29.700 -0.148 0.000 1.220 73 E HN 0.647 nan 8.360 nan 0.000 0.427 74 I N 1.325 121.722 120.570 -0.288 0.000 2.465 74 I HA 0.394 4.972 4.170 0.680 0.000 0.291 74 I C -0.106 175.866 176.117 -0.241 0.000 1.014 74 I CA -0.613 60.488 61.300 -0.331 0.000 1.093 74 I CB 2.398 40.112 38.000 -0.476 0.000 1.267 74 I HN 0.417 nan 8.210 nan 0.000 0.431 75 T N 5.951 120.401 114.554 -0.174 0.000 2.749 75 T HA 0.401 5.159 4.350 0.680 0.000 0.287 75 T C -0.250 174.436 174.700 -0.023 0.000 0.970 75 T CA -0.194 61.884 62.100 -0.035 0.000 0.980 75 T CB 0.280 69.142 68.868 -0.009 0.000 0.924 75 T HN 0.145 nan 8.240 nan 0.000 0.456 76 F N 3.636 123.659 119.950 0.122 0.000 2.567 76 F HA 0.220 5.092 4.527 0.574 0.000 0.352 76 F C 1.486 177.333 175.800 0.079 0.000 1.229 76 F CA -0.663 57.468 58.000 0.218 0.000 1.228 76 F CB -0.402 38.649 39.000 0.084 0.000 1.568 76 F HN 0.497 nan 8.300 nan 0.000 0.634 77 S N -0.333 115.336 115.700 -0.050 0.000 2.626 77 S HA 0.066 4.944 4.470 0.680 0.000 0.257 77 S C 1.439 175.896 174.600 -0.238 0.000 1.288 77 S CA -0.245 57.824 58.200 -0.218 0.000 0.980 77 S CB 0.945 63.926 63.200 -0.366 0.000 0.975 77 S HN 0.565 nan 8.310 nan 0.000 0.577 78 S N -0.679 114.913 115.700 -0.180 0.000 2.481 78 S HA -0.020 4.858 4.470 0.680 0.000 0.231 78 S C 1.506 176.033 174.600 -0.121 0.000 0.996 78 S CA 0.989 59.131 58.200 -0.097 0.000 0.942 78 S CB -1.664 61.499 63.200 -0.061 0.000 0.768 78 S HN 0.882 nan 8.310 nan 0.000 0.520 79 D N 1.463 121.696 120.400 -0.278 0.000 2.149 79 D HA 0.070 5.118 4.640 0.680 0.000 0.198 79 D C 0.665 176.953 176.300 -0.019 0.000 0.990 79 D CA 0.680 54.547 54.000 -0.221 0.000 0.839 79 D CB -0.912 39.662 40.800 -0.377 0.000 0.948 79 D HN 0.690 nan 8.370 nan 0.000 0.460 80 F N 1.181 121.170 119.950 0.066 0.000 2.445 80 F HA 0.364 5.267 4.527 0.628 0.000 0.359 80 F C -1.767 174.146 175.800 0.188 0.000 1.101 80 F CA -2.589 55.496 58.000 0.143 0.000 1.177 80 F CB 1.248 40.343 39.000 0.158 0.000 1.110 80 F HN 0.034 nan 8.300 nan 0.000 0.522 81 P HA 0.108 nan 4.420 nan 0.000 0.271 81 P C -0.532 176.925 177.300 0.261 0.000 1.216 81 P CA -0.343 62.895 63.100 0.231 0.000 0.776 81 P CB 0.827 32.610 31.700 0.138 0.000 0.881 82 A N 2.084 124.991 122.820 0.146 0.000 2.466 82 A HA 0.558 5.286 4.320 0.680 0.000 0.238 82 A C 0.873 178.506 177.584 0.082 0.000 1.074 82 A CA 0.991 53.094 52.037 0.110 0.000 0.774 82 A CB -0.837 18.179 19.000 0.028 0.000 1.015 82 A HN 0.915 nan 8.150 nan 0.000 0.498 83 G N -0.609 108.238 108.800 0.079 0.000 2.325 83 G HA2 0.492 4.860 3.960 0.680 0.000 0.285 83 G HA3 0.492 4.860 3.960 0.680 0.000 0.285 83 G C -0.278 174.653 174.900 0.051 0.000 1.303 83 G CA 0.112 45.219 45.100 0.011 0.000 0.970 83 G HN 1.984 nan 8.290 nan 0.000 0.490 84 T N -2.083 112.459 114.554 -0.020 0.000 2.867 84 T HA 0.713 5.471 4.350 0.680 0.000 0.282 84 T C -1.191 173.515 174.700 0.009 0.000 1.000 84 T CA -0.495 61.645 62.100 0.067 0.000 1.042 84 T CB 1.771 70.664 68.868 0.043 0.000 0.973 84 T HN 0.795 nan 8.240 nan 0.000 0.465 85 Y N 0.917 121.309 120.300 0.152 0.000 2.363 85 Y HA 0.425 5.040 4.550 0.109 0.000 0.325 85 Y C 0.505 176.629 175.900 0.374 0.000 0.984 85 Y CA -0.809 57.479 58.100 0.313 0.000 1.248 85 Y CB 1.827 40.542 38.460 0.425 0.000 1.116 85 Y HN 0.747 nan 8.280 nan 0.000 0.470 86 T N 4.541 119.323 114.554 0.380 0.000 2.837 86 T HA 0.479 5.237 4.350 0.680 0.000 0.285 86 T C -0.902 173.908 174.700 0.183 0.000 0.984 86 T CA -0.402 61.827 62.100 0.216 0.000 1.049 86 T CB 0.334 69.267 68.868 0.108 0.000 0.947 86 T HN 0.509 nan 8.240 nan 0.000 0.472 87 Y N 0.910 121.110 120.300 -0.167 0.000 2.638 87 Y HA 0.802 5.756 4.550 0.673 0.000 0.339 87 Y C -1.191 174.639 175.900 -0.116 0.000 1.084 87 Y CA -1.984 55.846 58.100 -0.450 0.000 1.068 87 Y CB 1.163 38.832 38.460 -1.319 0.000 1.294 87 Y HN 0.747 nan 8.280 nan 0.000 0.480 88 Y N -1.154 119.104 120.300 -0.069 0.000 2.638 88 Y HA 0.625 5.582 4.550 0.679 0.000 0.335 88 Y C -1.352 174.688 175.900 0.233 0.000 1.155 88 Y CA -2.309 55.843 58.100 0.087 0.000 1.046 88 Y CB 0.898 39.374 38.460 0.027 0.000 1.303 88 Y HN 1.042 nan 8.280 nan 0.000 0.460 89 C N 2.664 122.244 119.300 0.467 0.000 2.285 89 C HA 0.764 5.633 4.460 0.680 0.000 0.335 89 C C 1.585 176.719 174.990 0.239 0.000 1.267 89 C CA 0.296 59.473 59.018 0.265 0.000 1.762 89 C CB -0.583 27.266 27.740 0.181 0.000 2.365 89 C HN 1.100 nan 8.230 nan 0.000 0.527 90 A N 7.725 130.619 122.820 0.124 0.000 1.851 90 A HA 0.000 4.728 4.320 0.680 0.000 0.216 90 A C 0.144 177.710 177.584 -0.031 0.000 1.195 90 A CA 1.920 54.046 52.037 0.148 0.000 0.622 90 A CB -1.640 17.395 19.000 0.059 0.000 0.831 90 A HN 0.831 nan 8.150 nan 0.000 0.444 91 P HA -0.133 nan 4.420 nan 0.000 0.222 91 P C 0.097 177.072 177.300 -0.543 0.000 1.147 91 P CA 1.439 64.282 63.100 -0.428 0.000 0.790 91 P CB -0.348 30.956 31.700 -0.660 0.000 0.780 92 H N -1.931 117.046 119.070 -0.155 0.000 2.581 92 H HA 0.289 5.252 4.556 0.679 0.000 0.275 92 H C 2.093 177.377 175.328 -0.075 0.000 1.126 92 H CA -0.431 55.482 56.048 -0.225 0.000 1.097 92 H CB 0.276 29.832 29.762 -0.343 0.000 1.626 92 H HN -0.068 nan 8.280 nan 0.000 0.565 93 R N 0.881 121.413 120.500 0.054 0.000 2.081 93 R HA -0.098 4.650 4.340 0.680 0.000 0.235 93 R C 2.154 178.448 176.300 -0.010 0.000 1.131 93 R CA 1.556 57.677 56.100 0.034 0.000 0.960 93 R CB -0.350 29.910 30.300 -0.067 0.000 0.856 93 R HN 0.424 nan 8.270 nan 0.000 0.436 94 G N -0.429 108.362 108.800 -0.016 0.000 2.443 94 G HA2 -0.173 4.196 3.960 0.680 0.000 0.219 94 G HA3 -0.173 4.196 3.960 0.680 0.000 0.219 94 G C 1.350 176.265 174.900 0.026 0.000 1.131 94 G CA 0.528 45.622 45.100 -0.010 0.000 0.775 94 G HN 0.454 nan 8.290 nan 0.000 0.547 95 A N -0.236 122.619 122.820 0.059 0.000 2.209 95 A HA 0.431 5.159 4.320 0.680 0.000 0.212 95 A C 2.005 179.645 177.584 0.092 0.000 1.158 95 A CA 1.438 53.542 52.037 0.112 0.000 0.742 95 A CB -0.438 18.688 19.000 0.210 0.000 0.790 95 A HN 1.566 nan 8.150 nan 0.000 0.472 96 G N -1.804 107.033 108.800 0.062 0.000 2.131 96 G HA2 -0.237 4.131 3.960 0.680 0.000 0.223 96 G HA3 -0.237 4.131 3.960 0.680 0.000 0.223 96 G C 0.216 175.155 174.900 0.064 0.000 0.990 96 G CA 0.209 45.338 45.100 0.048 0.000 0.671 96 G HN 0.597 nan 8.290 nan 0.000 0.521 97 M N 1.636 121.284 119.600 0.081 0.000 3.042 97 M HA 0.498 5.386 4.480 0.680 0.000 0.283 97 M C 0.443 176.874 176.300 0.217 0.000 1.473 97 M CA -0.283 55.048 55.300 0.052 0.000 1.583 97 M CB 0.023 32.595 32.600 -0.046 0.000 1.221 97 M HN 0.613 nan 8.290 nan 0.000 0.518 98 V N 1.223 121.266 119.914 0.215 0.000 2.876 98 V HA 1.109 5.637 4.120 0.680 0.000 0.312 98 V C -0.341 175.726 176.094 -0.045 0.000 1.085 98 V CA -0.422 61.941 62.300 0.106 0.000 0.945 98 V CB 1.517 33.354 31.823 0.022 0.000 1.017 98 V HN 0.668 nan 8.190 nan 0.000 0.428 99 G N 1.605 110.035 108.800 -0.617 0.000 2.708 99 G HA2 0.730 5.098 3.960 0.680 0.000 0.289 99 G HA3 0.730 5.098 3.960 0.680 0.000 0.289 99 G C -1.803 172.732 174.900 -0.609 0.000 1.416 99 G CA -0.960 43.718 45.100 -0.703 0.000 0.829 99 G HN 1.007 nan 8.290 nan 0.000 0.480 100 K N -0.195 120.128 120.400 -0.128 0.000 2.525 100 K HA 0.631 5.359 4.320 0.680 0.000 0.254 100 K C -1.493 175.234 176.600 0.212 0.000 0.934 100 K CA -0.717 55.631 56.287 0.101 0.000 0.802 100 K CB 2.034 34.561 32.500 0.044 0.000 1.295 100 K HN 0.392 nan 8.250 nan 0.000 0.433 101 I N 2.741 123.488 120.570 0.295 0.000 2.406 101 I HA 0.252 4.830 4.170 0.680 0.000 0.290 101 I C -0.518 175.638 176.117 0.066 0.000 0.999 101 I CA -0.750 60.614 61.300 0.106 0.000 1.124 101 I CB 2.252 40.280 38.000 0.046 0.000 1.289 101 I HN 0.505 nan 8.210 nan 0.000 0.441 102 T N 5.749 120.268 114.554 -0.058 0.000 2.756 102 T HA 0.338 5.096 4.350 0.680 0.000 0.290 102 T C -0.105 174.512 174.700 -0.139 0.000 0.985 102 T CA -0.395 61.682 62.100 -0.037 0.000 0.955 102 T CB 1.196 70.041 68.868 -0.039 0.000 0.930 102 T HN 0.168 nan 8.240 nan 0.000 0.451 103 V N 4.139 123.999 119.914 -0.089 0.000 2.368 103 V HA 0.238 4.766 4.120 0.680 0.000 0.266 103 V C 0.359 176.409 176.094 -0.074 0.000 1.045 103 V CA -0.549 61.660 62.300 -0.151 0.000 0.899 103 V CB 0.870 32.632 31.823 -0.103 0.000 1.006 103 V HN 0.814 nan 8.190 nan 0.000 0.470 104 E N 3.141 123.279 120.200 -0.103 0.000 2.109 104 E HA 0.560 5.319 4.350 0.680 0.000 0.278 104 E C 0.599 177.098 176.600 -0.168 0.000 0.954 104 E CA -0.266 56.087 56.400 -0.079 0.000 0.779 104 E CB 1.862 31.542 29.700 -0.033 0.000 1.093 104 E HN 0.956 nan 8.360 nan 0.000 0.401 105 G N 0.000 108.714 108.800 -0.143 0.000 5.446 105 G HA2 0.000 4.368 3.960 0.680 0.000 0.244 105 G HA3 0.000 4.368 3.960 0.680 0.000 0.244 105 G CA 0.000 44.975 45.100 -0.207 0.000 0.502 105 G HN 0.000 nan 8.290 nan 0.000 0.925