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 2bky_1_A DATA FIRST_RESID 9 DATA SEQUENCE SNVVLIGKKP VMNYVLAALT LLNQGVSEIV IKARGRAISK AVDTVEIVRN DATA SEQUENCE RFLPDKIEIK EIRVGSQVVT SQDGRQSRVS TIEIAIRKK 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.602 174.600 0.004 0.000 1.055 9 S CA 0.000 58.202 58.200 0.003 0.000 1.107 9 S CB 0.000 63.203 63.200 0.005 0.000 0.593 10 N N 2.906 121.608 118.700 0.003 0.000 2.238 10 N HA 0.170 4.911 4.740 0.000 0.000 0.222 10 N C -0.447 175.066 175.510 0.005 0.000 1.133 10 N CA -0.103 52.949 53.050 0.004 0.000 0.854 10 N CB 0.453 38.941 38.487 0.002 0.000 1.041 10 N HN 0.278 nan 8.380 nan 0.000 0.510 11 V N 0.848 120.766 119.914 0.006 0.000 2.483 11 V HA 0.388 4.508 4.120 0.000 0.000 0.295 11 V C -0.148 175.954 176.094 0.013 0.000 1.035 11 V CA -0.887 61.416 62.300 0.005 0.000 0.896 11 V CB 1.945 33.769 31.823 0.001 0.000 0.986 11 V HN -0.036 nan 8.190 nan 0.000 0.447 12 V N 6.429 126.351 119.914 0.013 0.000 2.334 12 V HA 0.403 4.523 4.120 0.000 0.000 0.281 12 V C -0.134 175.954 176.094 -0.011 0.000 1.016 12 V CA -0.437 61.882 62.300 0.032 0.000 0.832 12 V CB 1.274 33.131 31.823 0.056 0.000 0.999 12 V HN 0.622 nan 8.190 nan 0.000 0.439 13 L N 5.768 126.984 121.223 -0.010 0.000 2.281 13 L HA 0.464 4.804 4.340 0.000 0.000 0.285 13 L C -0.170 176.584 176.870 -0.193 0.000 1.074 13 L CA -0.470 54.330 54.840 -0.068 0.000 0.817 13 L CB 0.871 42.916 42.059 -0.024 0.000 1.168 13 L HN 0.391 nan 8.230 nan 0.000 0.434 14 I N 2.965 123.331 120.570 -0.340 0.000 2.416 14 I HA 0.258 4.428 4.170 0.000 0.000 0.288 14 I C 0.932 176.790 176.117 -0.432 0.000 1.051 14 I CA 0.400 61.261 61.300 -0.731 0.000 1.375 14 I CB 0.731 38.401 38.000 -0.550 0.000 1.407 14 I HN 0.701 nan 8.210 nan 0.000 0.516 15 G N 5.789 114.354 108.800 -0.392 0.000 3.247 15 G HA2 0.343 4.303 3.960 0.000 0.000 0.163 15 G HA3 0.343 4.303 3.960 0.000 0.000 0.163 15 G C 0.497 175.440 174.900 0.073 0.000 1.206 15 G CA -0.266 44.821 45.100 -0.022 0.000 0.918 15 G HN 0.508 nan 8.290 nan 0.000 0.625 16 K N -0.021 120.467 120.400 0.148 0.000 2.393 16 K HA 0.183 4.503 4.320 0.000 0.000 0.193 16 K C 0.646 177.338 176.600 0.154 0.000 1.026 16 K CA 0.116 56.472 56.287 0.115 0.000 1.064 16 K CB 0.322 32.864 32.500 0.070 0.000 0.833 16 K HN 0.131 nan 8.250 nan 0.000 0.521 17 K N 1.393 121.942 120.400 0.247 0.000 2.120 17 K HA 0.164 4.485 4.320 0.000 0.000 0.245 17 K C -2.570 174.113 176.600 0.138 0.000 1.024 17 K CA -1.897 54.455 56.287 0.108 0.000 0.906 17 K CB 0.099 32.549 32.500 -0.082 0.000 1.051 17 K HN -0.235 nan 8.250 nan 0.000 0.491 18 P HA -0.120 nan 4.420 nan 0.000 0.267 18 P C 0.819 178.158 177.300 0.065 0.000 1.200 18 P CA 0.047 63.172 63.100 0.041 0.000 0.772 18 P CB 0.550 32.248 31.700 -0.005 0.000 0.855 19 V N 3.095 123.087 119.914 0.129 0.000 2.380 19 V HA -0.264 3.856 4.120 0.000 0.000 0.251 19 V C 1.781 177.942 176.094 0.111 0.000 1.063 19 V CA 1.994 64.408 62.300 0.190 0.000 1.055 19 V CB -0.830 31.075 31.823 0.136 0.000 0.657 19 V HN 0.464 nan 8.190 nan 0.000 0.455 20 M N -0.226 119.394 119.600 0.033 0.000 2.279 20 M HA -0.117 4.363 4.480 0.000 0.000 0.264 20 M C 1.945 178.185 176.300 -0.100 0.000 1.062 20 M CA 1.338 56.636 55.300 -0.003 0.000 1.099 20 M CB -1.675 30.934 32.600 0.015 0.000 1.394 20 M HN 0.535 nan 8.290 nan 0.000 0.426 21 N N -0.301 118.270 118.700 -0.216 0.000 2.120 21 N HA -0.187 4.554 4.740 0.000 0.000 0.188 21 N C 1.709 176.976 175.510 -0.405 0.000 1.024 21 N CA 1.502 54.327 53.050 -0.376 0.000 0.852 21 N CB -0.281 37.851 38.487 -0.592 0.000 1.003 21 N HN 0.461 nan 8.380 nan 0.000 0.424 22 Y N 0.964 121.250 120.300 -0.023 0.000 2.263 22 Y HA -0.059 4.491 4.550 -0.000 0.000 0.292 22 Y C 2.556 178.432 175.900 -0.040 0.000 1.130 22 Y CA 0.224 58.309 58.100 -0.025 0.000 1.179 22 Y CB -0.400 38.053 38.460 -0.011 0.000 0.998 22 Y HN -0.178 nan 8.280 nan 0.000 0.532 23 V N 0.347 120.298 119.914 0.061 0.000 2.295 23 V HA -0.315 3.805 4.120 0.000 0.000 0.246 23 V C 2.260 178.275 176.094 -0.131 0.000 1.049 23 V CA 1.778 64.063 62.300 -0.024 0.000 1.024 23 V CB -0.740 31.071 31.823 -0.020 0.000 0.648 23 V HN 0.397 nan 8.190 nan 0.000 0.447 24 L N -0.089 121.040 121.223 -0.157 0.000 2.046 24 L HA -0.185 4.155 4.340 0.000 0.000 0.208 24 L C 2.701 179.503 176.870 -0.114 0.000 1.077 24 L CA 1.649 56.384 54.840 -0.175 0.000 0.747 24 L CB -0.725 41.239 42.059 -0.157 0.000 0.896 24 L HN 0.362 nan 8.230 nan 0.000 0.432 25 A N -0.205 122.572 122.820 -0.071 0.000 1.908 25 A HA -0.231 4.089 4.320 0.000 0.000 0.218 25 A C 2.501 180.076 177.584 -0.015 0.000 1.181 25 A CA 1.903 53.924 52.037 -0.027 0.000 0.627 25 A CB -0.807 18.209 19.000 0.026 0.000 0.818 25 A HN 0.432 nan 8.150 nan 0.000 0.445 26 A N -0.378 122.438 122.820 -0.007 0.000 1.877 26 A HA -0.032 4.288 4.320 0.000 0.000 0.216 26 A C 2.172 179.736 177.584 -0.035 0.000 1.186 26 A CA 1.505 53.538 52.037 -0.007 0.000 0.620 26 A CB -0.600 18.404 19.000 0.008 0.000 0.822 26 A HN 0.473 nan 8.150 nan 0.000 0.443 27 L N -0.827 120.349 121.223 -0.079 0.000 2.141 27 L HA -0.136 4.204 4.340 0.000 0.000 0.209 27 L C 2.734 179.563 176.870 -0.068 0.000 1.094 27 L CA 1.604 56.385 54.840 -0.097 0.000 0.763 27 L CB -0.740 41.197 42.059 -0.203 0.000 0.908 27 L HN 0.347 nan 8.230 nan 0.000 0.437 28 T N 0.191 114.706 114.554 -0.065 0.000 2.737 28 T HA -0.121 4.229 4.350 0.000 0.000 0.265 28 T C 1.984 176.667 174.700 -0.028 0.000 1.038 28 T CA 1.093 63.165 62.100 -0.047 0.000 1.144 28 T CB -0.174 68.667 68.868 -0.046 0.000 0.866 28 T HN 0.171 nan 8.240 nan 0.000 0.434 29 L N 0.403 121.614 121.223 -0.021 0.000 2.046 29 L HA -0.069 4.271 4.340 0.000 0.000 0.208 29 L C 2.467 179.332 176.870 -0.009 0.000 1.077 29 L CA 1.191 56.024 54.840 -0.011 0.000 0.747 29 L CB -0.587 41.470 42.059 -0.004 0.000 0.896 29 L HN 0.250 nan 8.230 nan 0.000 0.432 30 L N -0.436 120.780 121.223 -0.011 0.000 2.046 30 L HA -0.223 4.117 4.340 0.000 0.000 0.208 30 L C 2.289 179.156 176.870 -0.006 0.000 1.077 30 L CA 1.442 56.279 54.840 -0.005 0.000 0.747 30 L CB -0.587 41.470 42.059 -0.003 0.000 0.896 30 L HN 0.332 nan 8.230 nan 0.000 0.432 31 N N 0.004 118.697 118.700 -0.012 0.000 2.289 31 N HA -0.205 4.535 4.740 0.000 0.000 0.184 31 N C 1.707 177.212 175.510 -0.008 0.000 1.016 31 N CA 1.028 54.072 53.050 -0.010 0.000 0.872 31 N CB 0.050 38.526 38.487 -0.018 0.000 0.973 31 N HN 0.328 nan 8.380 nan 0.000 0.433 32 Q N -1.207 118.587 119.800 -0.009 0.000 2.482 32 Q HA 0.169 4.509 4.340 0.000 0.000 0.209 32 Q C 0.549 176.547 176.000 -0.004 0.000 0.961 32 Q CA 0.469 56.268 55.803 -0.007 0.000 0.945 32 Q CB 0.272 29.005 28.738 -0.008 0.000 1.012 32 Q HN 0.509 nan 8.270 nan 0.000 0.515 33 G N 0.023 108.822 108.800 -0.002 0.000 2.144 33 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 33 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 33 G C 0.009 174.910 174.900 0.000 0.000 0.988 33 G CA -0.152 44.948 45.100 -0.000 0.000 0.659 33 G HN 0.197 nan 8.290 nan 0.000 0.522 34 V N 2.198 122.112 119.914 -0.000 0.000 2.408 34 V HA 0.466 4.586 4.120 0.000 0.000 0.267 34 V C 1.593 177.689 176.094 0.002 0.000 1.047 34 V CA 0.694 62.995 62.300 0.001 0.000 0.937 34 V CB 1.266 33.089 31.823 0.000 0.000 0.999 34 V HN 0.747 nan 8.190 nan 0.000 0.472 35 S N 2.528 118.230 115.700 0.003 0.000 2.503 35 S HA 0.129 4.599 4.470 0.000 0.000 0.217 35 S C 0.478 175.082 174.600 0.006 0.000 0.999 35 S CA -0.005 58.198 58.200 0.005 0.000 0.914 35 S CB 0.169 63.371 63.200 0.005 0.000 0.782 35 S HN 0.801 nan 8.310 nan 0.000 0.520 36 E N 0.843 121.046 120.200 0.005 0.000 2.246 36 E HA 0.614 4.964 4.350 0.000 0.000 0.266 36 E C -1.000 175.603 176.600 0.004 0.000 0.880 36 E CA -0.961 55.442 56.400 0.005 0.000 0.762 36 E CB 1.610 31.312 29.700 0.004 0.000 1.180 36 E HN 0.548 nan 8.360 nan 0.000 0.416 37 I N 0.216 120.789 120.570 0.005 0.000 3.002 37 I HA 0.702 4.872 4.170 0.000 0.000 0.310 37 I C -1.264 174.856 176.117 0.004 0.000 1.087 37 I CA -1.159 60.144 61.300 0.005 0.000 1.017 37 I CB 2.194 40.198 38.000 0.006 0.000 1.226 37 I HN 0.186 nan 8.210 nan 0.000 0.443 38 V N 4.705 124.620 119.914 0.002 0.000 2.444 38 V HA 0.439 4.560 4.120 0.000 0.000 0.294 38 V C -0.251 175.839 176.094 -0.006 0.000 1.022 38 V CA -0.492 61.806 62.300 -0.002 0.000 0.850 38 V CB 1.524 33.344 31.823 -0.004 0.000 0.992 38 V HN 0.435 nan 8.190 nan 0.000 0.426 39 I N 4.796 125.361 120.570 -0.009 0.000 2.315 39 I HA 0.499 4.669 4.170 0.000 0.000 0.291 39 I C 0.223 176.319 176.117 -0.036 0.000 1.006 39 I CA -0.492 60.795 61.300 -0.021 0.000 1.265 39 I CB 0.980 38.970 38.000 -0.016 0.000 1.387 39 I HN 0.597 nan 8.210 nan 0.000 0.475 40 K N 4.692 125.060 120.400 -0.053 0.000 2.316 40 K HA 0.926 5.246 4.320 0.000 0.000 0.251 40 K C -0.912 175.640 176.600 -0.079 0.000 0.934 40 K CA -0.754 55.502 56.287 -0.053 0.000 0.802 40 K CB 3.127 35.604 32.500 -0.039 0.000 1.171 40 K HN 0.737 nan 8.250 nan 0.000 0.426 41 A N 2.296 125.076 122.820 -0.068 0.000 2.609 41 A HA 0.695 5.015 4.320 0.000 0.000 0.291 41 A C -1.409 176.143 177.584 -0.053 0.000 1.096 41 A CA -0.912 51.078 52.037 -0.078 0.000 0.684 41 A CB 1.518 20.461 19.000 -0.095 0.000 1.282 41 A HN 0.702 nan 8.150 nan 0.000 0.412 42 R N -0.097 120.373 120.500 -0.050 0.000 2.795 42 R HA 0.677 5.017 4.340 0.000 0.000 0.275 42 R C 0.705 176.986 176.300 -0.031 0.000 0.981 42 R CA -0.139 55.940 56.100 -0.034 0.000 0.917 42 R CB 1.805 32.088 30.300 -0.028 0.000 1.202 42 R HN 2.113 nan 8.270 nan 0.000 0.469 43 G N 1.626 110.412 108.800 -0.023 0.000 2.611 43 G HA2 -0.399 3.561 3.960 0.000 0.000 0.301 43 G HA3 -0.399 3.561 3.960 0.000 0.000 0.301 43 G C 0.706 175.595 174.900 -0.019 0.000 1.233 43 G CA 0.581 45.671 45.100 -0.018 0.000 0.993 43 G HN 0.664 nan 8.290 nan 0.000 0.553 44 R N 0.717 121.208 120.500 -0.016 0.000 2.193 44 R HA 0.113 4.453 4.340 0.000 0.000 0.229 44 R C 3.074 179.362 176.300 -0.020 0.000 1.110 44 R CA 1.470 57.562 56.100 -0.013 0.000 0.988 44 R CB -0.505 29.791 30.300 -0.007 0.000 0.871 44 R HN 0.657 nan 8.270 nan 0.000 0.458 45 A N 0.872 123.672 122.820 -0.033 0.000 2.125 45 A HA -0.111 4.209 4.320 0.000 0.000 0.219 45 A C 1.942 179.490 177.584 -0.061 0.000 1.156 45 A CA 0.856 52.859 52.037 -0.057 0.000 0.671 45 A CB -0.394 18.553 19.000 -0.089 0.000 0.794 45 A HN 0.212 nan 8.150 nan 0.000 0.459 46 I N -0.126 120.418 120.570 -0.043 0.000 2.264 46 I HA -0.274 3.896 4.170 0.000 0.000 0.248 46 I C 2.592 178.692 176.117 -0.028 0.000 1.111 46 I CA 1.512 62.790 61.300 -0.036 0.000 1.382 46 I CB -0.214 37.771 38.000 -0.025 0.000 1.060 46 I HN 0.262 nan 8.210 nan 0.000 0.418 47 S N 0.303 115.992 115.700 -0.019 0.000 2.368 47 S HA -0.241 4.230 4.470 0.000 0.000 0.225 47 S C 1.996 176.592 174.600 -0.006 0.000 1.030 47 S CA 1.371 59.566 58.200 -0.008 0.000 0.999 47 S CB -0.258 62.941 63.200 -0.001 0.000 0.844 47 S HN 0.386 nan 8.310 nan 0.000 0.459 48 K N 1.332 121.724 120.400 -0.014 0.000 2.148 48 K HA 0.001 4.321 4.320 0.000 0.000 0.204 48 K C 2.195 178.780 176.600 -0.025 0.000 1.050 48 K CA 0.961 57.244 56.287 -0.007 0.000 0.942 48 K CB -0.289 32.204 32.500 -0.012 0.000 0.724 48 K HN 0.303 nan 8.250 nan 0.000 0.446 49 A N 0.605 123.390 122.820 -0.057 0.000 1.877 49 A HA -0.113 4.207 4.320 0.000 0.000 0.216 49 A C 2.201 179.775 177.584 -0.017 0.000 1.186 49 A CA 1.609 53.611 52.037 -0.057 0.000 0.620 49 A CB -0.656 18.304 19.000 -0.066 0.000 0.822 49 A HN 0.155 nan 8.150 nan 0.000 0.443 50 V N 0.389 120.298 119.914 -0.010 0.000 2.343 50 V HA -0.246 3.874 4.120 0.000 0.000 0.247 50 V C 2.331 178.435 176.094 0.017 0.000 1.051 50 V CA 2.472 64.773 62.300 0.003 0.000 1.036 50 V CB -0.809 31.015 31.823 0.002 0.000 0.654 50 V HN 0.631 nan 8.190 nan 0.000 0.451 51 D N -0.253 120.160 120.400 0.021 0.000 2.117 51 D HA -0.144 4.496 4.640 0.000 0.000 0.197 51 D C 2.243 178.577 176.300 0.057 0.000 0.987 51 D CA 1.700 55.722 54.000 0.038 0.000 0.829 51 D CB -0.121 40.703 40.800 0.041 0.000 0.961 51 D HN 0.382 nan 8.370 nan 0.000 0.460 52 T N -0.633 113.957 114.554 0.059 0.000 2.684 52 T HA -0.140 4.210 4.350 0.000 0.000 0.267 52 T C 2.074 176.817 174.700 0.072 0.000 1.036 52 T CA 1.247 63.395 62.100 0.081 0.000 1.148 52 T CB -0.420 68.495 68.868 0.079 0.000 0.863 52 T HN -0.014 nan 8.240 nan 0.000 0.436 53 V N 1.508 121.451 119.914 0.049 0.000 2.358 53 V HA -0.112 4.008 4.120 0.000 0.000 0.246 53 V C 2.677 178.804 176.094 0.054 0.000 1.047 53 V CA 1.491 63.818 62.300 0.045 0.000 1.035 53 V CB -0.481 31.358 31.823 0.027 0.000 0.658 53 V HN 0.394 nan 8.190 nan 0.000 0.452 54 E N -0.076 120.153 120.200 0.049 0.000 2.110 54 E HA -0.137 4.213 4.350 0.000 0.000 0.193 54 E C 2.122 178.762 176.600 0.065 0.000 0.988 54 E CA 1.214 57.641 56.400 0.046 0.000 0.804 54 E CB -0.249 29.471 29.700 0.034 0.000 0.745 54 E HN 0.580 nan 8.360 nan 0.000 0.458 55 I N 0.312 120.939 120.570 0.095 0.000 2.252 55 I HA -0.215 3.955 4.170 0.000 0.000 0.245 55 I C 2.344 178.597 176.117 0.226 0.000 1.102 55 I CA 0.544 61.931 61.300 0.146 0.000 1.385 55 I CB -0.143 37.970 38.000 0.188 0.000 1.064 55 I HN -0.075 nan 8.210 nan 0.000 0.414 56 V N 1.631 121.666 119.914 0.201 0.000 2.295 56 V HA -0.266 3.854 4.120 0.000 0.000 0.246 56 V C 2.477 178.665 176.094 0.157 0.000 1.049 56 V CA 2.363 64.789 62.300 0.211 0.000 1.024 56 V CB -0.809 31.081 31.823 0.111 0.000 0.648 56 V HN 0.548 nan 8.190 nan 0.000 0.447 57 R N -0.068 120.489 120.500 0.095 0.000 2.297 57 R HA 0.085 4.425 4.340 0.000 0.000 0.197 57 R C 1.443 177.767 176.300 0.040 0.000 0.943 57 R CA 1.381 57.518 56.100 0.062 0.000 1.038 57 R CB -0.296 30.030 30.300 0.044 0.000 0.957 57 R HN 0.525 nan 8.270 nan 0.000 0.484 58 N N 0.180 118.899 118.700 0.032 0.000 2.545 58 N HA 0.062 4.802 4.740 0.000 0.000 0.190 58 N C 1.541 177.017 175.510 -0.058 0.000 1.043 58 N CA 0.243 53.288 53.050 -0.008 0.000 0.879 58 N CB 0.173 38.653 38.487 -0.012 0.000 1.210 58 N HN 0.121 nan 8.380 nan 0.000 0.437 59 R N -0.766 119.670 120.500 -0.107 0.000 2.175 59 R HA 0.201 4.541 4.340 0.000 0.000 0.202 59 R C 0.666 176.678 176.300 -0.481 0.000 1.018 59 R CA 0.832 56.724 56.100 -0.346 0.000 1.029 59 R CB 0.107 30.092 30.300 -0.525 0.000 0.959 59 R HN 0.148 nan 8.270 nan 0.000 0.480 60 F N -0.449 119.505 119.950 0.007 0.000 2.514 60 F HA 0.283 4.810 4.527 0.000 0.000 0.281 60 F C 0.908 176.711 175.800 0.005 0.000 1.060 60 F CA -0.016 57.988 58.000 0.006 0.000 1.397 60 F CB 0.703 39.708 39.000 0.007 0.000 1.129 60 F HN -0.160 nan 8.300 nan 0.000 0.620 61 L N 1.886 123.215 121.223 0.176 0.000 2.913 61 L HA 0.300 4.640 4.340 0.000 0.000 0.283 61 L C -2.596 174.310 176.870 0.059 0.000 1.336 61 L CA -1.540 53.361 54.840 0.101 0.000 0.815 61 L CB 0.388 42.504 42.059 0.094 0.000 1.188 61 L HN -0.253 nan 8.230 nan 0.000 0.551 62 P HA 0.028 nan 4.420 nan 0.000 0.267 62 P C 0.051 177.361 177.300 0.017 0.000 1.209 62 P CA 0.674 63.785 63.100 0.018 0.000 0.763 62 P CB 1.228 32.927 31.700 -0.001 0.000 0.816 63 D N 1.925 122.335 120.400 0.016 0.000 3.028 63 D HA -0.158 4.482 4.640 0.000 0.000 0.207 63 D C 0.319 176.629 176.300 0.017 0.000 1.100 63 D CA 1.528 55.537 54.000 0.014 0.000 0.995 63 D CB -1.112 39.694 40.800 0.010 0.000 1.108 63 D HN 0.507 nan 8.370 nan 0.000 0.421 64 K N -0.718 119.696 120.400 0.023 0.000 2.438 64 K HA 0.400 4.720 4.320 0.000 0.000 0.206 64 K C 0.001 176.616 176.600 0.025 0.000 1.081 64 K CA -0.168 56.133 56.287 0.024 0.000 1.053 64 K CB 1.560 34.078 32.500 0.028 0.000 0.908 64 K HN 0.158 nan 8.250 nan 0.000 0.556 65 I N 1.701 122.287 120.570 0.026 0.000 2.686 65 I HA 0.122 4.292 4.170 0.000 0.000 0.295 65 I C -1.349 174.780 176.117 0.021 0.000 1.114 65 I CA -0.557 60.758 61.300 0.025 0.000 1.038 65 I CB 2.123 40.142 38.000 0.033 0.000 1.238 65 I HN 0.048 nan 8.210 nan 0.000 0.420 66 E N 6.108 126.318 120.200 0.017 0.000 2.392 66 E HA 0.575 4.925 4.350 0.000 0.000 0.269 66 E C -1.291 175.317 176.600 0.013 0.000 0.924 66 E CA -0.892 55.516 56.400 0.014 0.000 0.784 66 E CB 2.306 32.012 29.700 0.011 0.000 1.292 66 E HN 0.365 nan 8.360 nan 0.000 0.447 67 I N 2.411 122.987 120.570 0.011 0.000 2.337 67 I HA 0.069 4.239 4.170 0.000 0.000 0.291 67 I C 1.409 177.530 176.117 0.007 0.000 1.046 67 I CA -0.166 61.139 61.300 0.009 0.000 1.324 67 I CB 0.905 38.910 38.000 0.008 0.000 1.409 67 I HN 0.691 nan 8.210 nan 0.000 0.494 68 K N 6.902 127.306 120.400 0.006 0.000 2.076 68 K HA 0.011 4.331 4.320 0.000 0.000 0.204 68 K C 0.173 176.775 176.600 0.003 0.000 1.051 68 K CA 1.007 57.297 56.287 0.004 0.000 0.949 68 K CB 0.461 32.964 32.500 0.004 0.000 0.726 68 K HN 0.796 nan 8.250 nan 0.000 0.443 69 E N -0.247 119.954 120.200 0.002 0.000 2.388 69 E HA 0.287 4.637 4.350 0.000 0.000 0.280 69 E C -1.293 175.307 176.600 -0.000 0.000 1.019 69 E CA -0.794 55.607 56.400 0.001 0.000 0.806 69 E CB 1.102 30.802 29.700 -0.000 0.000 1.246 69 E HN 0.025 nan 8.360 nan 0.000 0.443 70 I N 1.588 122.157 120.570 -0.001 0.000 2.433 70 I HA 0.440 4.610 4.170 0.000 0.000 0.292 70 I C -0.428 175.687 176.117 -0.004 0.000 1.001 70 I CA -0.944 60.355 61.300 -0.003 0.000 1.119 70 I CB 1.785 39.784 38.000 -0.002 0.000 1.289 70 I HN 0.364 nan 8.210 nan 0.000 0.438 71 R N 5.585 126.082 120.500 -0.006 0.000 2.310 71 R HA 0.643 4.983 4.340 0.000 0.000 0.324 71 R C -1.295 175.000 176.300 -0.008 0.000 0.955 71 R CA -0.735 55.361 56.100 -0.006 0.000 0.830 71 R CB 2.094 32.390 30.300 -0.007 0.000 1.154 71 R HN 0.291 nan 8.270 nan 0.000 0.458 72 V N 2.410 122.319 119.914 -0.007 0.000 2.417 72 V HA 0.758 4.878 4.120 0.000 0.000 0.291 72 V C 0.417 176.506 176.094 -0.007 0.000 1.024 72 V CA -0.478 61.818 62.300 -0.007 0.000 0.861 72 V CB 1.642 33.462 31.823 -0.006 0.000 0.985 72 V HN 1.008 nan 8.190 nan 0.000 0.436 73 G N 2.485 111.280 108.800 -0.008 0.000 2.827 73 G HA2 0.723 4.683 3.960 0.000 0.000 0.296 73 G HA3 0.723 4.683 3.960 0.000 0.000 0.296 73 G C -1.324 173.571 174.900 -0.008 0.000 1.362 73 G CA -0.451 44.644 45.100 -0.008 0.000 0.809 73 G HN 0.731 nan 8.290 nan 0.000 0.522 74 S N -1.089 114.606 115.700 -0.007 0.000 2.537 74 S HA 0.618 5.088 4.470 0.000 0.000 0.270 74 S C -1.284 173.312 174.600 -0.007 0.000 1.142 74 S CA -0.540 57.656 58.200 -0.007 0.000 0.870 74 S CB 1.638 64.835 63.200 -0.006 0.000 1.112 74 S HN 0.929 nan 8.310 nan 0.000 0.466 75 Q N 1.996 121.792 119.800 -0.007 0.000 2.394 75 Q HA 0.741 5.081 4.340 0.000 0.000 0.273 75 Q C -1.470 174.527 176.000 -0.005 0.000 1.089 75 Q CA -1.066 54.733 55.803 -0.006 0.000 0.812 75 Q CB 1.726 30.460 28.738 -0.007 0.000 1.353 75 Q HN 0.388 nan 8.270 nan 0.000 0.438 76 V N 2.234 122.146 119.914 -0.004 0.000 2.383 76 V HA 0.254 4.374 4.120 0.000 0.000 0.275 76 V C -0.268 175.823 176.094 -0.004 0.000 1.036 76 V CA -0.630 61.668 62.300 -0.004 0.000 0.889 76 V CB 1.361 33.182 31.823 -0.003 0.000 0.985 76 V HN 0.628 nan 8.190 nan 0.000 0.459 77 V N 4.700 124.612 119.914 -0.004 0.000 2.350 77 V HA 0.394 4.514 4.120 0.000 0.000 0.276 77 V C 0.361 176.453 176.094 -0.003 0.000 1.028 77 V CA -0.173 62.125 62.300 -0.004 0.000 0.860 77 V CB 1.535 33.356 31.823 -0.004 0.000 0.990 77 V HN 0.941 nan 8.190 nan 0.000 0.453 78 T N 4.020 118.573 114.554 -0.002 0.000 2.779 78 T HA 0.504 4.854 4.350 0.000 0.000 0.280 78 T C 0.130 174.829 174.700 -0.002 0.000 0.987 78 T CA -0.309 61.790 62.100 -0.002 0.000 0.966 78 T CB 1.571 70.438 68.868 -0.002 0.000 0.933 78 T HN 0.649 nan 8.240 nan 0.000 0.442 79 S N 1.693 117.393 115.700 -0.001 0.000 2.768 79 S HA 0.261 4.731 4.470 0.000 0.000 0.300 79 S C 1.448 176.048 174.600 -0.001 0.000 1.122 79 S CA -0.927 57.272 58.200 -0.001 0.000 0.995 79 S CB 1.139 64.339 63.200 -0.001 0.000 1.195 79 S HN 0.731 nan 8.310 nan 0.000 0.547 80 Q N 0.652 120.452 119.800 -0.001 0.000 2.226 80 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 80 Q C 0.993 176.993 176.000 -0.000 0.000 0.975 80 Q CA 1.397 57.200 55.803 -0.000 0.000 0.866 80 Q CB -0.215 28.523 28.738 -0.000 0.000 0.915 80 Q HN 0.668 nan 8.270 nan 0.000 0.440 81 D N -1.506 118.894 120.400 -0.000 0.000 2.363 81 D HA -0.024 4.616 4.640 0.000 0.000 0.220 81 D C 1.164 177.464 176.300 -0.001 0.000 0.994 81 D CA 0.977 54.977 54.000 -0.000 0.000 0.890 81 D CB -0.146 40.654 40.800 -0.000 0.000 0.906 81 D HN 0.274 nan 8.370 nan 0.000 0.530 82 G N 0.049 108.848 108.800 -0.001 0.000 2.176 82 G HA2 -0.330 3.630 3.960 0.000 0.000 0.253 82 G HA3 -0.330 3.630 3.960 0.000 0.000 0.253 82 G C 0.317 175.216 174.900 -0.001 0.000 0.979 82 G CA 0.071 45.170 45.100 -0.001 0.000 0.641 82 G HN 0.492 nan 8.290 nan 0.000 0.530 83 R N 0.151 120.650 120.500 -0.001 0.000 2.560 83 R HA 0.650 4.990 4.340 0.000 0.000 0.270 83 R C 0.243 176.542 176.300 -0.001 0.000 1.074 83 R CA -0.086 56.013 56.100 -0.001 0.000 1.140 83 R CB 0.581 30.881 30.300 -0.001 0.000 1.073 83 R HN 0.430 nan 8.270 nan 0.000 0.527 84 Q N 0.210 120.009 119.800 -0.001 0.000 2.423 84 Q HA 0.429 4.769 4.340 0.000 0.000 0.278 84 Q C -1.116 174.883 176.000 -0.002 0.000 1.097 84 Q CA -0.804 54.998 55.803 -0.002 0.000 0.809 84 Q CB 2.677 31.414 28.738 -0.002 0.000 1.391 84 Q HN 0.756 nan 8.270 nan 0.000 0.428 85 S N 0.795 116.494 115.700 -0.002 0.000 2.627 85 S HA 0.686 5.156 4.470 0.000 0.000 0.283 85 S C -0.968 173.630 174.600 -0.003 0.000 1.127 85 S CA -1.072 57.127 58.200 -0.003 0.000 0.863 85 S CB 2.013 65.212 63.200 -0.003 0.000 1.121 85 S HN 0.527 nan 8.310 nan 0.000 0.479 86 R N 0.643 121.141 120.500 -0.004 0.000 2.445 86 R HA 0.742 5.082 4.340 0.000 0.000 0.308 86 R C -1.513 174.783 176.300 -0.005 0.000 0.961 86 R CA -0.792 55.305 56.100 -0.004 0.000 0.862 86 R CB 1.958 32.256 30.300 -0.004 0.000 1.144 86 R HN 0.528 nan 8.270 nan 0.000 0.447 87 V N 1.921 121.831 119.914 -0.006 0.000 2.638 87 V HA 0.227 4.347 4.120 0.000 0.000 0.306 87 V C 0.024 176.112 176.094 -0.009 0.000 1.052 87 V CA -0.797 61.498 62.300 -0.008 0.000 0.885 87 V CB 2.168 33.986 31.823 -0.009 0.000 0.999 87 V HN 0.787 nan 8.190 nan 0.000 0.424 88 S N 2.986 118.680 115.700 -0.010 0.000 2.585 88 S HA 0.556 5.026 4.470 0.000 0.000 0.273 88 S C 0.310 174.901 174.600 -0.014 0.000 1.339 88 S CA -0.287 57.907 58.200 -0.011 0.000 1.028 88 S CB 0.998 64.192 63.200 -0.010 0.000 0.906 88 S HN 1.022 nan 8.310 nan 0.000 0.528 89 T N -0.247 114.298 114.554 -0.014 0.000 2.903 89 T HA 0.775 5.125 4.350 0.000 0.000 0.299 89 T C -0.699 173.990 174.700 -0.018 0.000 1.093 89 T CA -0.707 61.382 62.100 -0.018 0.000 1.002 89 T CB 1.059 69.917 68.868 -0.016 0.000 1.127 89 T HN 0.526 nan 8.240 nan 0.000 0.488 90 I N 0.588 121.145 120.570 -0.022 0.000 2.769 90 I HA 0.561 4.731 4.170 0.000 0.000 0.298 90 I C -1.485 174.618 176.117 -0.023 0.000 1.128 90 I CA -0.844 60.443 61.300 -0.021 0.000 1.031 90 I CB 2.276 40.264 38.000 -0.021 0.000 1.235 90 I HN 0.859 nan 8.210 nan 0.000 0.423 91 E N 7.205 127.394 120.200 -0.018 0.000 2.275 91 E HA 0.512 4.862 4.350 0.000 0.000 0.270 91 E C -1.455 175.138 176.600 -0.012 0.000 0.882 91 E CA -0.566 55.824 56.400 -0.018 0.000 0.758 91 E CB 2.904 32.595 29.700 -0.015 0.000 1.195 91 E HN 0.381 nan 8.360 nan 0.000 0.419 92 I N 2.039 122.602 120.570 -0.012 0.000 2.410 92 I HA 0.452 4.622 4.170 0.000 0.000 0.286 92 I C -0.352 175.764 176.117 -0.003 0.000 1.009 92 I CA -0.823 60.473 61.300 -0.006 0.000 1.111 92 I CB 1.688 39.686 38.000 -0.004 0.000 1.262 92 I HN 0.493 nan 8.210 nan 0.000 0.443 93 A N 8.372 131.192 122.820 -0.001 0.000 2.276 93 A HA 0.799 5.119 4.320 0.000 0.000 0.300 93 A C -0.298 177.289 177.584 0.005 0.000 1.235 93 A CA -0.409 51.629 52.037 0.001 0.000 0.867 93 A CB 0.326 19.327 19.000 0.001 0.000 1.137 93 A HN 0.787 nan 8.150 nan 0.000 0.527 94 I N 0.557 121.131 120.570 0.007 0.000 2.740 94 I HA 0.934 5.104 4.170 0.000 0.000 0.303 94 I C -0.375 175.748 176.117 0.010 0.000 1.044 94 I CA -1.205 60.101 61.300 0.010 0.000 1.064 94 I CB 2.285 40.294 38.000 0.015 0.000 1.249 94 I HN 0.821 nan 8.210 nan 0.000 0.433 95 R N 2.877 123.383 120.500 0.011 0.000 2.668 95 R HA 0.534 4.875 4.340 0.000 0.000 0.272 95 R C -1.506 174.802 176.300 0.012 0.000 1.019 95 R CA -1.111 54.995 56.100 0.010 0.000 0.894 95 R CB 1.667 31.971 30.300 0.008 0.000 1.228 95 R HN 0.586 nan 8.270 nan 0.000 0.460 96 K N 1.831 122.238 120.400 0.012 0.000 2.414 96 K HA 0.085 4.406 4.320 0.000 0.000 0.272 96 K C -0.410 176.197 176.600 0.011 0.000 0.993 96 K CA 0.235 56.530 56.287 0.013 0.000 0.964 96 K CB 0.646 33.153 32.500 0.011 0.000 0.925 96 K HN 0.751 nan 8.250 nan 0.000 0.487 97 K N 0.000 120.408 120.400 0.013 0.000 2.780 97 K HA 0.000 4.320 4.320 0.000 0.000 0.191 97 K CA 0.000 56.294 56.287 0.011 0.000 0.838 97 K CB 0.000 32.506 32.500 0.010 0.000 1.064 97 K HN 0.000 nan 8.250 nan 0.000 0.543