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 3efx_1_J DATA FIRST_RESID 1 DATA SEQUENCE APQNITELcS EYHNTQIYTI NDKILSYTES LAGXREMAII TFKNGATFQV DATA SEQUENCE EVXXXXXXXX QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPNSIAAIS DATA SEQUENCE MA 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 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.009 19.000 0.014 0.000 0.831 2 P HA 0.316 nan 4.420 nan 0.000 0.267 2 P C 0.027 177.329 177.300 0.004 0.000 1.200 2 P CA 0.051 63.155 63.100 0.006 0.000 0.772 2 P CB 0.430 32.140 31.700 0.017 0.000 0.855 3 Q N 0.805 120.604 119.800 -0.002 0.000 2.282 3 Q HA 0.106 4.446 4.340 0.001 0.000 0.206 3 Q C -0.069 175.927 176.000 -0.007 0.000 0.878 3 Q CA 0.053 55.854 55.803 -0.004 0.000 0.944 3 Q CB 0.063 28.798 28.738 -0.005 0.000 1.100 3 Q HN 0.626 nan 8.270 nan 0.000 0.509 4 N N -1.791 116.904 118.700 -0.008 0.000 3.020 4 N HA 0.117 4.858 4.740 0.001 0.000 0.248 4 N C -0.086 175.413 175.510 -0.017 0.000 1.480 4 N CA -0.719 52.323 53.050 -0.014 0.000 0.874 4 N CB 0.133 38.610 38.487 -0.018 0.000 1.433 4 N HN -0.082 nan 8.380 nan 0.000 0.530 5 I N -0.453 120.100 120.570 -0.027 0.000 2.361 5 I HA -0.217 3.954 4.170 0.001 0.000 0.251 5 I C 0.981 177.073 176.117 -0.042 0.000 1.133 5 I CA 1.606 62.882 61.300 -0.040 0.000 1.413 5 I CB -0.103 37.863 38.000 -0.056 0.000 1.073 5 I HN 0.712 nan 8.210 nan 0.000 0.424 6 T N 0.252 114.784 114.554 -0.038 0.000 2.770 6 T HA -0.155 4.195 4.350 0.001 0.000 0.263 6 T C 1.665 176.348 174.700 -0.028 0.000 1.039 6 T CA 1.399 63.475 62.100 -0.039 0.000 1.142 6 T CB -0.242 68.602 68.868 -0.039 0.000 0.868 6 T HN 0.439 nan 8.240 nan 0.000 0.435 7 E N 0.806 120.993 120.200 -0.021 0.000 2.058 7 E HA -0.116 4.235 4.350 0.001 0.000 0.194 7 E C 2.218 178.818 176.600 -0.001 0.000 0.997 7 E CA 0.929 57.320 56.400 -0.015 0.000 0.801 7 E CB -0.313 29.380 29.700 -0.012 0.000 0.746 7 E HN 0.343 nan 8.360 nan 0.000 0.450 8 L N 0.536 121.767 121.223 0.014 0.000 2.017 8 L HA -0.206 4.135 4.340 0.001 0.000 0.208 8 L C 2.626 179.567 176.870 0.120 0.000 1.073 8 L CA 1.256 56.134 54.840 0.064 0.000 0.745 8 L CB -0.281 41.808 42.059 0.049 0.000 0.894 8 L HN 0.286 nan 8.230 nan 0.000 0.432 9 c N -0.105 118.518 118.600 0.038 0.000 2.411 9 c HA -0.171 4.400 4.570 0.001 0.000 0.279 9 c C 3.274 177.406 174.090 0.069 0.000 1.288 9 c CA 1.311 57.654 56.329 0.023 0.000 1.764 9 c CB -1.023 41.444 42.510 -0.072 0.000 1.974 9 c HN 0.823 nan 8.230 nan 0.000 0.498 10 S N 0.168 115.877 115.700 0.014 0.000 2.442 10 S HA -0.141 4.330 4.470 0.001 0.000 0.236 10 S C 1.410 175.966 174.600 -0.075 0.000 1.007 10 S CA 1.422 59.604 58.200 -0.031 0.000 0.965 10 S CB -0.696 62.477 63.200 -0.045 0.000 0.773 10 S HN 0.794 nan 8.310 nan 0.000 0.504 11 E N -0.029 120.118 120.200 -0.089 0.000 2.347 11 E HA -0.002 4.348 4.350 0.001 0.000 0.196 11 E C -0.633 175.695 176.600 -0.454 0.000 1.008 11 E CA 0.504 56.723 56.400 -0.301 0.000 0.852 11 E CB -0.057 29.390 29.700 -0.422 0.000 0.783 11 E HN 0.698 nan 8.360 nan 0.000 0.505 12 Y N 0.528 120.810 120.300 -0.031 0.000 2.341 12 Y HA 0.199 4.749 4.550 0.000 0.000 0.337 12 Y C 0.776 176.690 175.900 0.022 0.000 1.014 12 Y CA -0.909 57.233 58.100 0.071 0.000 1.111 12 Y CB 0.746 39.279 38.460 0.121 0.000 1.194 12 Y HN -0.047 nan 8.280 nan 0.000 0.462 13 H N 2.836 122.058 119.070 0.253 0.000 2.745 13 H HA 0.005 4.562 4.556 0.000 0.000 0.373 13 H C 0.275 175.773 175.328 0.284 0.000 1.226 13 H CA 0.481 56.650 56.048 0.202 0.000 1.435 13 H CB 0.582 30.433 29.762 0.148 0.000 1.461 13 H HN 0.779 nan 8.280 nan 0.000 0.616 14 N N 0.161 119.058 118.700 0.328 0.000 2.714 14 N HA -0.171 4.569 4.740 0.001 0.000 0.250 14 N C -0.059 175.618 175.510 0.279 0.000 1.117 14 N CA 1.216 54.443 53.050 0.295 0.000 0.719 14 N CB -1.315 37.365 38.487 0.322 0.000 1.081 14 N HN 0.747 nan 8.380 nan 0.000 0.557 15 T N -2.020 112.628 114.554 0.157 0.000 2.950 15 T HA 0.661 5.011 4.350 0.001 0.000 0.288 15 T C -0.048 174.658 174.700 0.010 0.000 1.035 15 T CA -0.762 61.347 62.100 0.015 0.000 1.028 15 T CB 2.946 71.748 68.868 -0.111 0.000 1.109 15 T HN 0.308 nan 8.240 nan 0.000 0.514 16 Q N 0.660 120.450 119.800 -0.017 0.000 2.435 16 Q HA 0.527 4.868 4.340 0.001 0.000 0.282 16 Q C -1.633 174.334 176.000 -0.056 0.000 1.020 16 Q CA -1.178 54.601 55.803 -0.039 0.000 0.820 16 Q CB 1.549 30.263 28.738 -0.041 0.000 1.436 16 Q HN 0.608 nan 8.270 nan 0.000 0.395 17 I N 2.346 122.858 120.570 -0.097 0.000 2.342 17 I HA 0.253 4.423 4.170 0.001 0.000 0.291 17 I C -0.856 175.178 176.117 -0.138 0.000 1.010 17 I CA -0.543 60.703 61.300 -0.091 0.000 1.308 17 I CB 0.300 38.246 38.000 -0.091 0.000 1.400 17 I HN 0.662 nan 8.210 nan 0.000 0.488 18 Y N 3.951 124.192 120.300 -0.100 0.000 2.353 18 Y HA 0.193 4.743 4.550 0.001 0.000 0.340 18 Y C 0.771 176.602 175.900 -0.115 0.000 0.972 18 Y CA -0.255 57.805 58.100 -0.067 0.000 1.157 18 Y CB 1.354 39.807 38.460 -0.011 0.000 1.157 18 Y HN 0.423 nan 8.280 nan 0.000 0.495 19 T N 5.739 120.296 114.554 0.005 0.000 2.729 19 T HA 0.218 4.568 4.350 0.001 0.000 0.296 19 T C 1.052 175.732 174.700 -0.034 0.000 0.928 19 T CA -0.186 61.896 62.100 -0.031 0.000 1.045 19 T CB 0.492 69.333 68.868 -0.044 0.000 0.902 19 T HN 0.492 nan 8.240 nan 0.000 0.500 20 I N 1.858 122.364 120.570 -0.107 0.000 2.899 20 I HA 0.117 4.288 4.170 0.001 0.000 0.257 20 I C 0.887 176.919 176.117 -0.141 0.000 1.115 20 I CA 0.302 61.474 61.300 -0.212 0.000 1.451 20 I CB -0.740 36.938 38.000 -0.536 0.000 1.251 20 I HN 0.584 nan 8.210 nan 0.000 0.456 21 N N 2.971 121.609 118.700 -0.103 0.000 2.714 21 N HA -0.207 4.533 4.740 0.001 0.000 0.252 21 N C -0.496 175.004 175.510 -0.018 0.000 1.014 21 N CA 1.120 54.142 53.050 -0.045 0.000 0.735 21 N CB -0.899 37.571 38.487 -0.029 0.000 0.924 21 N HN 0.521 nan 8.380 nan 0.000 0.540 22 D N -0.560 119.839 120.400 -0.003 0.000 2.623 22 D HA 0.229 4.870 4.640 0.001 0.000 0.241 22 D C -0.756 175.674 176.300 0.216 0.000 1.241 22 D CA -0.684 53.368 54.000 0.087 0.000 0.788 22 D CB 1.051 41.909 40.800 0.096 0.000 1.413 22 D HN 0.203 nan 8.370 nan 0.000 0.429 23 K N 1.239 121.768 120.400 0.214 0.000 2.219 23 K HA 0.407 4.728 4.320 0.001 0.000 0.258 23 K C 0.139 176.954 176.600 0.359 0.000 1.008 23 K CA -0.481 55.945 56.287 0.232 0.000 0.928 23 K CB 0.673 33.230 32.500 0.095 0.000 0.983 23 K HN 0.368 nan 8.250 nan 0.000 0.484 24 I N 2.987 123.689 120.570 0.219 0.000 2.618 24 I HA -0.128 4.042 4.170 0.001 0.000 0.284 24 I C 1.252 177.412 176.117 0.073 0.000 1.146 24 I CA -0.247 61.004 61.300 -0.083 0.000 1.425 24 I CB 0.534 38.543 38.000 0.014 0.000 1.383 24 I HN 0.675 nan 8.210 nan 0.000 0.562 25 L N 6.234 127.425 121.223 -0.054 0.000 2.068 25 L HA 0.059 4.399 4.340 0.001 0.000 0.204 25 L C 0.940 177.899 176.870 0.148 0.000 1.076 25 L CA 1.381 56.264 54.840 0.073 0.000 0.753 25 L CB -0.054 42.021 42.059 0.028 0.000 0.910 25 L HN 0.786 nan 8.230 nan 0.000 0.439 26 S N -2.320 113.368 115.700 -0.021 0.000 2.564 26 S HA 0.474 4.944 4.470 0.001 0.000 0.274 26 S C -1.289 173.129 174.600 -0.303 0.000 1.124 26 S CA -0.622 57.487 58.200 -0.153 0.000 0.869 26 S CB 1.384 64.512 63.200 -0.120 0.000 1.105 26 S HN 0.170 nan 8.310 nan 0.000 0.472 27 Y N 0.963 120.857 120.300 -0.676 0.000 2.373 27 Y HA 0.639 5.190 4.550 0.001 0.000 0.336 27 Y C -1.018 174.677 175.900 -0.341 0.000 0.979 27 Y CA -0.148 57.639 58.100 -0.522 0.000 1.080 27 Y CB 2.071 40.107 38.460 -0.707 0.000 1.190 27 Y HN 0.880 nan 8.280 nan 0.000 0.446 28 T N 6.215 120.314 114.554 -0.759 0.000 2.863 28 T HA 0.393 4.743 4.350 0.001 0.000 0.285 28 T C -1.516 172.776 174.700 -0.680 0.000 1.009 28 T CA -0.790 60.995 62.100 -0.524 0.000 0.989 28 T CB 1.569 70.256 68.868 -0.302 0.000 1.004 28 T HN 0.699 nan 8.240 nan 0.000 0.455 29 E N 1.327 121.289 120.200 -0.397 0.000 2.308 29 E HA 0.561 4.912 4.350 0.001 0.000 0.275 29 E C -1.524 175.002 176.600 -0.123 0.000 0.890 29 E CA -0.626 55.615 56.400 -0.265 0.000 0.754 29 E CB 1.687 31.317 29.700 -0.116 0.000 1.207 29 E HN 0.514 nan 8.360 nan 0.000 0.426 30 S N 3.617 119.262 115.700 -0.092 0.000 2.532 30 S HA 0.347 4.817 4.470 0.001 0.000 0.299 30 S C 0.109 174.689 174.600 -0.033 0.000 1.105 30 S CA -0.731 57.434 58.200 -0.058 0.000 1.018 30 S CB 0.928 64.090 63.200 -0.063 0.000 1.021 30 S HN 0.557 nan 8.310 nan 0.000 0.483 31 L N 3.220 124.430 121.223 -0.022 0.000 2.640 31 L HA 0.684 5.024 4.340 0.001 0.000 0.230 31 L C 0.922 177.784 176.870 -0.014 0.000 1.123 31 L CA -0.050 54.783 54.840 -0.012 0.000 0.900 31 L CB -0.870 41.186 42.059 -0.005 0.000 1.146 31 L HN 0.573 nan 8.230 nan 0.000 0.484 32 A N 0.983 123.792 122.820 -0.019 0.000 2.483 32 A HA 0.544 4.864 4.320 0.001 0.000 0.238 32 A C 1.112 178.686 177.584 -0.016 0.000 1.070 32 A CA 0.224 52.250 52.037 -0.017 0.000 0.770 32 A CB -0.480 18.508 19.000 -0.021 0.000 1.008 32 A HN 0.433 nan 8.150 nan 0.000 0.497 36 E N 1.603 121.791 120.200 -0.020 0.000 2.148 36 E HA 0.561 4.911 4.350 0.001 0.000 0.308 36 E C 0.472 177.059 176.600 -0.021 0.000 1.278 36 E CA 0.419 56.808 56.400 -0.018 0.000 1.368 36 E CB -0.727 28.967 29.700 -0.009 0.000 1.229 36 E HN 0.934 nan 8.360 nan 0.000 0.494 37 M N -0.970 118.608 119.600 -0.036 0.000 2.724 37 M HA 0.900 5.380 4.480 0.001 0.000 0.310 37 M C -0.310 175.939 176.300 -0.084 0.000 1.217 37 M CA -1.043 54.231 55.300 -0.044 0.000 0.894 37 M CB 2.495 35.070 32.600 -0.041 0.000 1.719 37 M HN 0.162 nan 8.290 nan 0.000 0.479 38 A N 2.388 125.154 122.820 -0.090 0.000 2.365 38 A HA 0.898 5.218 4.320 0.001 0.000 0.318 38 A C -1.119 176.367 177.584 -0.163 0.000 1.091 38 A CA -0.826 51.098 52.037 -0.187 0.000 0.763 38 A CB 1.146 20.065 19.000 -0.134 0.000 1.248 38 A HN 0.893 nan 8.150 nan 0.000 0.442 39 I N 2.679 123.091 120.570 -0.264 0.000 2.533 39 I HA 0.475 4.645 4.170 0.001 0.000 0.290 39 I C -0.594 175.391 176.117 -0.220 0.000 1.056 39 I CA -0.501 60.692 61.300 -0.178 0.000 1.057 39 I CB 1.927 39.828 38.000 -0.165 0.000 1.240 39 I HN 0.717 nan 8.210 nan 0.000 0.423 40 I N 2.295 122.803 120.570 -0.104 0.000 2.740 40 I HA 0.844 5.014 4.170 0.001 0.000 0.303 40 I C -0.252 175.763 176.117 -0.171 0.000 1.044 40 I CA -0.388 60.829 61.300 -0.139 0.000 1.064 40 I CB 2.348 40.299 38.000 -0.082 0.000 1.249 40 I HN 0.582 nan 8.210 nan 0.000 0.433 41 T N 0.391 114.774 114.554 -0.285 0.000 2.901 41 T HA 0.739 5.089 4.350 0.001 0.000 0.293 41 T C -0.949 173.497 174.700 -0.423 0.000 1.084 41 T CA -0.589 61.366 62.100 -0.243 0.000 1.008 41 T CB 1.818 70.603 68.868 -0.138 0.000 1.170 41 T HN 0.508 nan 8.240 nan 0.000 0.509 42 F N 0.163 120.126 119.950 0.023 0.000 2.620 42 F HA 0.497 5.025 4.527 0.000 0.000 0.320 42 F C 1.578 177.396 175.800 0.030 0.000 1.069 42 F CA -1.369 56.666 58.000 0.060 0.000 0.953 42 F CB 2.369 41.426 39.000 0.096 0.000 1.322 42 F HN 0.807 nan 8.300 nan 0.000 0.479 43 K N -0.185 120.368 120.400 0.254 0.000 2.362 43 K HA -0.152 4.168 4.320 0.001 0.000 0.200 43 K C 0.856 177.524 176.600 0.115 0.000 1.046 43 K CA 1.671 58.043 56.287 0.141 0.000 0.952 43 K CB -0.401 32.165 32.500 0.110 0.000 0.753 43 K HN 0.625 nan 8.250 nan 0.000 0.466 44 N N 0.972 119.755 118.700 0.138 0.000 2.609 44 N HA -0.051 4.689 4.740 0.001 0.000 0.190 44 N C 1.110 176.660 175.510 0.067 0.000 1.157 44 N CA 1.148 54.252 53.050 0.091 0.000 0.918 44 N CB 0.065 38.603 38.487 0.085 0.000 0.978 44 N HN 0.520 nan 8.380 nan 0.000 0.448 45 G N -1.710 107.126 108.800 0.061 0.000 2.175 45 G HA2 -0.168 3.792 3.960 0.001 0.000 0.244 45 G HA3 -0.168 3.792 3.960 0.001 0.000 0.244 45 G C 0.169 175.035 174.900 -0.057 0.000 0.982 45 G CA 0.171 45.276 45.100 0.008 0.000 0.641 45 G HN 0.824 nan 8.290 nan 0.000 0.527 46 A N 0.101 122.883 122.820 -0.063 0.000 2.388 46 A HA 0.734 5.054 4.320 0.001 0.000 0.257 46 A C 0.432 177.761 177.584 -0.426 0.000 1.095 46 A CA 1.066 52.899 52.037 -0.340 0.000 0.791 46 A CB 0.638 19.395 19.000 -0.405 0.000 1.029 46 A HN 0.793 nan 8.150 nan 0.000 0.489 47 T N 2.298 116.436 114.554 -0.695 0.000 2.841 47 T HA 0.632 4.982 4.350 0.001 0.000 0.285 47 T C -1.091 173.161 174.700 -0.746 0.000 0.991 47 T CA 0.053 61.846 62.100 -0.512 0.000 0.966 47 T CB 0.389 69.094 68.868 -0.272 0.000 0.962 47 T HN 0.371 nan 8.240 nan 0.000 0.438 48 F N 1.786 121.720 119.950 -0.026 0.000 2.577 48 F HA 0.601 5.128 4.527 0.001 0.000 0.318 48 F C 0.291 176.078 175.800 -0.020 0.000 1.065 48 F CA -1.141 56.851 58.000 -0.013 0.000 0.929 48 F CB 1.906 40.921 39.000 0.025 0.000 1.237 48 F HN 0.492 nan 8.300 nan 0.000 0.468 49 Q N 0.029 119.949 119.800 0.199 0.000 2.359 49 Q HA 0.848 5.189 4.340 0.001 0.000 0.275 49 Q C -1.922 174.149 176.000 0.117 0.000 1.082 49 Q CA -1.122 54.741 55.803 0.101 0.000 0.849 49 Q CB 2.423 31.195 28.738 0.058 0.000 1.377 49 Q HN 0.425 nan 8.270 nan 0.000 0.452 50 V N 1.645 121.601 119.914 0.070 0.000 2.334 50 V HA 0.235 4.355 4.120 0.001 0.000 0.281 50 V C -0.263 175.863 176.094 0.053 0.000 1.016 50 V CA -0.617 61.730 62.300 0.080 0.000 0.832 50 V CB 1.000 32.864 31.823 0.068 0.000 0.999 50 V HN 0.780 nan 8.190 nan 0.000 0.439 51 E N 2.754 122.992 120.200 0.064 0.000 2.392 51 E HA 0.402 4.752 4.350 0.001 0.000 0.264 51 E C 0.518 177.123 176.600 0.007 0.000 1.024 51 E CA -0.176 56.238 56.400 0.023 0.000 0.903 51 E CB 1.319 31.019 29.700 0.000 0.000 0.963 51 E HN 0.731 nan 8.360 nan 0.000 0.432 62 K N 1.180 121.596 120.400 0.027 0.000 2.103 62 K HA -0.118 4.203 4.320 0.001 0.000 0.207 62 K C 2.045 178.660 176.600 0.026 0.000 1.048 62 K CA 2.442 58.743 56.287 0.023 0.000 0.930 62 K CB -1.454 31.056 32.500 0.017 0.000 0.716 62 K HN 0.493 nan 8.250 nan 0.000 0.444 63 K N 0.393 120.809 120.400 0.026 0.000 2.097 63 K HA 0.308 4.629 4.320 0.001 0.000 0.206 63 K C 2.675 179.293 176.600 0.031 0.000 1.049 63 K CA 1.728 58.031 56.287 0.026 0.000 0.933 63 K CB -1.149 31.365 32.500 0.024 0.000 0.717 63 K HN 0.797 nan 8.250 nan 0.000 0.442 64 A N 0.751 123.593 122.820 0.035 0.000 1.930 64 A HA 0.068 4.388 4.320 0.001 0.000 0.217 64 A C 2.439 180.050 177.584 0.045 0.000 1.175 64 A CA 1.418 53.478 52.037 0.039 0.000 0.627 64 A CB -0.315 18.712 19.000 0.046 0.000 0.815 64 A HN 0.496 nan 8.150 nan 0.000 0.443 65 I N -0.159 120.439 120.570 0.047 0.000 2.142 65 I HA -0.234 3.936 4.170 0.001 0.000 0.240 65 I C 2.425 178.571 176.117 0.048 0.000 1.078 65 I CA 1.377 62.707 61.300 0.051 0.000 1.343 65 I CB -0.362 37.664 38.000 0.044 0.000 1.046 65 I HN 0.268 nan 8.210 nan 0.000 0.405 66 E N 0.612 120.836 120.200 0.040 0.000 2.110 66 E HA -0.258 4.092 4.350 0.001 0.000 0.193 66 E C 2.151 178.777 176.600 0.043 0.000 0.988 66 E CA 1.067 57.492 56.400 0.040 0.000 0.804 66 E CB -0.484 29.236 29.700 0.032 0.000 0.745 66 E HN 0.477 nan 8.360 nan 0.000 0.458 67 R N 0.294 120.816 120.500 0.038 0.000 2.096 67 R HA -0.119 4.221 4.340 0.001 0.000 0.235 67 R C 2.274 178.598 176.300 0.041 0.000 1.127 67 R CA 1.446 57.567 56.100 0.034 0.000 0.968 67 R CB -0.180 30.137 30.300 0.028 0.000 0.861 67 R HN 0.060 nan 8.270 nan 0.000 0.440 68 M N 1.317 120.946 119.600 0.048 0.000 2.117 68 M HA -0.110 4.371 4.480 0.001 0.000 0.262 68 M C 1.691 178.039 176.300 0.080 0.000 1.065 68 M CA 1.827 57.160 55.300 0.056 0.000 1.114 68 M CB -0.050 32.584 32.600 0.056 0.000 1.361 68 M HN 0.026 nan 8.290 nan 0.000 0.408 69 K N -0.152 120.304 120.400 0.092 0.000 2.057 69 K HA -0.176 4.145 4.320 0.001 0.000 0.207 69 K C 1.661 178.338 176.600 0.127 0.000 1.049 69 K CA 1.632 58.005 56.287 0.143 0.000 0.931 69 K CB -0.445 32.130 32.500 0.126 0.000 0.714 69 K HN 0.361 nan 8.250 nan 0.000 0.440 70 D N 0.225 120.667 120.400 0.070 0.000 2.106 70 D HA -0.148 4.493 4.640 0.001 0.000 0.191 70 D C 1.913 178.219 176.300 0.009 0.000 0.997 70 D CA 1.569 55.586 54.000 0.029 0.000 0.834 70 D CB -0.597 40.217 40.800 0.023 0.000 0.956 70 D HN 0.148 nan 8.370 nan 0.000 0.448 71 T N 1.102 115.672 114.554 0.027 0.000 2.684 71 T HA -0.111 4.240 4.350 0.001 0.000 0.267 71 T C 2.222 176.940 174.700 0.029 0.000 1.036 71 T CA 0.750 62.865 62.100 0.024 0.000 1.148 71 T CB -0.406 68.481 68.868 0.032 0.000 0.863 71 T HN 0.128 nan 8.240 nan 0.000 0.436 72 L N 0.391 121.655 121.223 0.069 0.000 2.046 72 L HA -0.091 4.249 4.340 0.001 0.000 0.208 72 L C 2.882 179.733 176.870 -0.032 0.000 1.077 72 L CA 1.385 56.290 54.840 0.108 0.000 0.747 72 L CB -0.554 41.646 42.059 0.234 0.000 0.896 72 L HN 0.179 nan 8.230 nan 0.000 0.432 73 R N 0.495 120.856 120.500 -0.231 0.000 2.070 73 R HA -0.215 4.125 4.340 0.001 0.000 0.233 73 R C 2.338 178.490 176.300 -0.245 0.000 1.137 73 R CA 1.885 57.610 56.100 -0.626 0.000 0.945 73 R CB -0.312 29.660 30.300 -0.548 0.000 0.845 73 R HN 0.192 nan 8.270 nan 0.000 0.430 74 I N 1.025 121.522 120.570 -0.121 0.000 2.394 74 I HA -0.123 4.047 4.170 0.001 0.000 0.251 74 I C 2.070 178.163 176.117 -0.040 0.000 1.136 74 I CA 1.417 62.678 61.300 -0.066 0.000 1.425 74 I CB -0.257 37.718 38.000 -0.042 0.000 1.079 74 I HN 0.311 nan 8.210 nan 0.000 0.425 75 A N -0.134 122.679 122.820 -0.012 0.000 1.883 75 A HA -0.313 4.008 4.320 0.001 0.000 0.217 75 A C 2.385 179.977 177.584 0.013 0.000 1.186 75 A CA 2.143 54.190 52.037 0.017 0.000 0.624 75 A CB -1.438 17.598 19.000 0.061 0.000 0.822 75 A HN 0.610 nan 8.150 nan 0.000 0.444 76 Y N 0.558 120.809 120.300 -0.082 0.000 2.070 76 Y HA -0.215 4.335 4.550 0.000 0.000 0.280 76 Y C 1.995 177.849 175.900 -0.077 0.000 1.148 76 Y CA 2.120 60.170 58.100 -0.083 0.000 1.125 76 Y CB -0.464 37.922 38.460 -0.123 0.000 0.975 76 Y HN 0.203 nan 8.280 nan 0.000 0.492 77 L N -0.247 120.878 121.223 -0.163 0.000 2.187 77 L HA -0.195 4.146 4.340 0.001 0.000 0.213 77 L C 2.141 178.887 176.870 -0.206 0.000 1.100 77 L CA 1.932 56.646 54.840 -0.210 0.000 0.765 77 L CB -0.820 41.202 42.059 -0.063 0.000 0.904 77 L HN 0.473 nan 8.230 nan 0.000 0.437 78 T N -4.933 109.532 114.554 -0.149 0.000 3.069 78 T HA 0.113 4.463 4.350 0.001 0.000 0.252 78 T C 0.606 175.242 174.700 -0.106 0.000 1.053 78 T CA -0.247 61.790 62.100 -0.104 0.000 0.964 78 T CB 0.087 68.919 68.868 -0.060 0.000 1.005 78 T HN 0.368 nan 8.240 nan 0.000 0.532 79 E N 0.406 120.513 120.200 -0.155 0.000 2.586 79 E HA -0.180 4.171 4.350 0.001 0.000 0.259 79 E C 0.278 176.855 176.600 -0.039 0.000 1.107 79 E CA 0.108 56.438 56.400 -0.116 0.000 0.754 79 E CB -2.166 27.468 29.700 -0.109 0.000 1.335 79 E HN 0.844 nan 8.360 nan 0.000 0.411 80 A N 1.523 124.331 122.820 -0.020 0.000 2.520 80 A HA 0.163 4.483 4.320 0.001 0.000 0.245 80 A C 0.477 178.091 177.584 0.050 0.000 1.072 80 A CA 0.310 52.354 52.037 0.012 0.000 0.761 80 A CB 0.377 19.385 19.000 0.014 0.000 1.004 80 A HN 0.241 nan 8.150 nan 0.000 0.499 81 K N 2.802 123.228 120.400 0.044 0.000 2.412 81 K HA 0.324 4.644 4.320 0.001 0.000 0.284 81 K C -0.600 176.040 176.600 0.067 0.000 1.046 81 K CA -0.201 56.123 56.287 0.062 0.000 0.999 81 K CB 0.268 32.789 32.500 0.034 0.000 0.941 81 K HN 0.431 nan 8.250 nan 0.000 0.474 82 V N 5.009 124.987 119.914 0.108 0.000 2.530 82 V HA 0.019 4.139 4.120 0.001 0.000 0.282 82 V C 1.290 177.378 176.094 -0.010 0.000 1.048 82 V CA -0.100 62.245 62.300 0.076 0.000 0.997 82 V CB 1.219 33.147 31.823 0.174 0.000 0.987 82 V HN 0.980 nan 8.190 nan 0.000 0.477 83 E N 4.318 124.504 120.200 -0.024 0.000 2.035 83 E HA 0.097 4.447 4.350 0.001 0.000 0.191 83 E C 0.283 176.839 176.600 -0.073 0.000 0.966 83 E CA 0.574 56.948 56.400 -0.044 0.000 0.823 83 E CB 0.440 30.122 29.700 -0.030 0.000 0.791 83 E HN 0.652 nan 8.360 nan 0.000 0.459 84 K N 0.157 120.513 120.400 -0.073 0.000 2.385 84 K HA 0.519 4.839 4.320 0.001 0.000 0.248 84 K C -1.185 175.341 176.600 -0.122 0.000 0.955 84 K CA -0.576 55.657 56.287 -0.091 0.000 0.816 84 K CB 2.342 34.798 32.500 -0.074 0.000 1.250 84 K HN 0.037 nan 8.250 nan 0.000 0.434 85 L N 1.281 122.405 121.223 -0.164 0.000 2.362 85 L HA 0.450 4.791 4.340 0.001 0.000 0.275 85 L C -0.729 176.021 176.870 -0.200 0.000 0.998 85 L CA -1.017 53.681 54.840 -0.237 0.000 0.820 85 L CB 1.927 43.705 42.059 -0.468 0.000 1.270 85 L HN 0.686 nan 8.230 nan 0.000 0.415 86 c N 4.974 123.442 118.600 -0.220 0.000 2.347 86 c HA 0.765 5.336 4.570 0.001 0.000 0.353 86 c C 0.144 174.032 174.090 -0.337 0.000 1.273 86 c CA -0.393 55.787 56.329 -0.248 0.000 1.861 86 c CB -0.090 42.255 42.510 -0.274 0.000 2.420 86 c HN 0.625 nan 8.230 nan 0.000 0.542 87 V N 4.550 124.304 119.914 -0.266 0.000 2.925 87 V HA 0.657 4.778 4.120 0.001 0.000 0.311 87 V C -0.867 175.131 176.094 -0.160 0.000 1.104 87 V CA -0.905 61.277 62.300 -0.196 0.000 0.954 87 V CB 1.597 33.430 31.823 0.017 0.000 1.022 87 V HN 0.929 nan 8.190 nan 0.000 0.427 88 W N 3.887 125.219 121.300 0.053 0.000 2.388 88 W HA 0.313 4.974 4.660 0.000 0.000 0.308 88 W C 0.625 177.208 176.519 0.107 0.000 1.263 88 W CA -0.055 57.332 57.345 0.070 0.000 1.286 88 W CB 1.141 30.627 29.460 0.044 0.000 1.294 88 W HN 1.036 nan 8.180 nan 0.000 0.493 89 N N 1.372 120.255 118.700 0.305 0.000 2.270 89 N HA -0.148 4.593 4.740 0.001 0.000 0.198 89 N C 0.384 176.010 175.510 0.193 0.000 1.117 89 N CA 0.105 53.298 53.050 0.239 0.000 0.845 89 N CB -0.454 38.159 38.487 0.210 0.000 0.980 89 N HN 0.254 nan 8.380 nan 0.000 0.486 90 N N -0.782 118.040 118.700 0.204 0.000 2.276 90 N HA 0.109 4.850 4.740 0.001 0.000 0.212 90 N C -0.343 175.227 175.510 0.100 0.000 1.127 90 N CA 0.025 53.155 53.050 0.134 0.000 0.834 90 N CB -0.142 38.417 38.487 0.120 0.000 1.014 90 N HN 0.403 nan 8.380 nan 0.000 0.491 91 K N -0.507 119.968 120.400 0.124 0.000 2.469 91 K HA 0.719 5.039 4.320 0.001 0.000 0.254 91 K C -0.986 175.669 176.600 0.091 0.000 0.939 91 K CA -0.676 55.666 56.287 0.091 0.000 0.812 91 K CB 1.052 33.612 32.500 0.100 0.000 1.301 91 K HN 0.154 nan 8.250 nan 0.000 0.433 92 T N 3.957 118.544 114.554 0.055 0.000 2.840 92 T HA 0.581 4.931 4.350 0.001 0.000 0.287 92 T C -2.440 172.271 174.700 0.018 0.000 0.991 92 T CA -1.103 61.018 62.100 0.036 0.000 0.964 92 T CB 1.393 70.273 68.868 0.020 0.000 0.954 92 T HN 0.614 nan 8.240 nan 0.000 0.438 93 P HA 0.195 nan 4.420 nan 0.000 0.269 93 P C -0.030 177.322 177.300 0.086 0.000 1.217 93 P CA -0.584 62.519 63.100 0.004 0.000 0.783 93 P CB 0.395 32.078 31.700 -0.029 0.000 0.898 94 N N 0.071 118.845 118.700 0.124 0.000 2.293 94 N HA 0.005 4.745 4.740 0.001 0.000 0.253 94 N C 0.107 175.802 175.510 0.308 0.000 1.248 94 N CA 0.546 53.748 53.050 0.254 0.000 0.845 94 N CB -0.137 38.561 38.487 0.352 0.000 1.073 94 N HN 0.257 nan 8.380 nan 0.000 0.464 95 S N 1.797 117.684 115.700 0.313 0.000 2.480 95 S HA 0.444 4.915 4.470 0.001 0.000 0.286 95 S C 0.158 174.938 174.600 0.299 0.000 1.180 95 S CA -0.839 57.558 58.200 0.329 0.000 1.075 95 S CB 0.207 63.632 63.200 0.375 0.000 0.996 95 S HN 0.354 nan 8.310 nan 0.000 0.487 96 I N 4.853 125.531 120.570 0.180 0.000 2.436 96 I HA 0.159 4.329 4.170 0.001 0.000 0.289 96 I C 1.182 177.274 176.117 -0.042 0.000 1.083 96 I CA -0.242 61.057 61.300 -0.001 0.000 1.372 96 I CB 0.973 38.970 38.000 -0.005 0.000 1.408 96 I HN 0.851 nan 8.210 nan 0.000 0.516 97 A N 5.620 128.196 122.820 -0.407 0.000 1.973 97 A HA 0.658 4.978 4.320 0.001 0.000 0.210 97 A C 0.911 178.290 177.584 -0.342 0.000 1.200 97 A CA 0.840 52.476 52.037 -0.668 0.000 0.707 97 A CB 0.229 18.321 19.000 -1.513 0.000 0.862 97 A HN 0.739 nan 8.150 nan 0.000 0.461 98 A N -1.296 121.353 122.820 -0.285 0.000 2.610 98 A HA 0.687 5.007 4.320 0.001 0.000 0.291 98 A C -1.325 176.173 177.584 -0.143 0.000 1.086 98 A CA -0.253 51.680 52.037 -0.174 0.000 0.677 98 A CB 0.698 19.599 19.000 -0.166 0.000 1.278 98 A HN 0.677 nan 8.150 nan 0.000 0.414 99 I N 0.919 121.436 120.570 -0.088 0.000 2.686 99 I HA 0.659 4.829 4.170 0.001 0.000 0.295 99 I C -0.380 175.710 176.117 -0.046 0.000 1.114 99 I CA -0.314 60.946 61.300 -0.067 0.000 1.038 99 I CB 2.266 40.250 38.000 -0.027 0.000 1.238 99 I HN 0.904 nan 8.210 nan 0.000 0.420 100 S N 7.217 122.890 115.700 -0.044 0.000 2.536 100 S HA 0.755 5.225 4.470 0.001 0.000 0.298 100 S C -0.824 173.767 174.600 -0.015 0.000 1.083 100 S CA -0.876 57.306 58.200 -0.029 0.000 0.995 100 S CB 2.002 65.181 63.200 -0.035 0.000 1.058 100 S HN 0.621 nan 8.310 nan 0.000 0.488 101 M N 2.229 121.825 119.600 -0.006 0.000 2.259 101 M HA 0.762 5.242 4.480 0.001 0.000 0.304 101 M C -0.433 175.866 176.300 -0.001 0.000 1.019 101 M CA -0.441 54.861 55.300 0.003 0.000 0.922 101 M CB 2.140 34.748 32.600 0.013 0.000 1.600 101 M HN 1.067 nan 8.290 nan 0.000 0.433 102 A N 0.000 122.819 122.820 -0.001 0.000 2.254 102 A HA 0.000 4.320 4.320 0.001 0.000 0.244 102 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 102 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 102 A HN 0.000 nan 8.150 nan 0.000 0.486