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 3kjk_1_J DATA FIRST_RESID 2 DATA SEQUENCE DIRYFGTTPR YSEAVGANGL IFLSGXVPEN GETAAEQTAD VLAQIDRWLA DATA SEQUENCE ECGSDKAHVL DAVIYLRDXG DYAEXNGVWD AWVAAGRTPA RACVEARLAR DATA SEQUENCE PEWRVEIKIT AVKRD 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.285 176.300 -0.025 0.000 2.045 2 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 2 D CB 0.000 40.804 40.800 0.006 0.000 0.688 3 I N 1.214 121.750 120.570 -0.057 0.000 2.428 3 I HA 0.484 4.654 4.170 -0.001 0.000 0.289 3 I C 0.357 176.322 176.117 -0.253 0.000 1.019 3 I CA -0.495 60.695 61.300 -0.183 0.000 1.351 3 I CB 1.082 38.915 38.000 -0.278 0.000 1.412 3 I HN 0.115 nan 8.210 nan 0.000 0.513 4 R N 5.066 125.378 120.500 -0.314 0.000 2.534 4 R HA 0.472 4.812 4.340 -0.001 0.000 0.301 4 R C -1.890 174.154 176.300 -0.426 0.000 0.961 4 R CA -0.486 55.439 56.100 -0.291 0.000 0.871 4 R CB 1.043 31.268 30.300 -0.124 0.000 1.170 4 R HN 0.383 nan 8.270 nan 0.000 0.446 5 Y N 4.169 124.327 120.300 -0.237 0.000 2.352 5 Y HA 0.491 5.041 4.550 -0.000 0.000 0.339 5 Y C -0.748 174.957 175.900 -0.325 0.000 0.992 5 Y CA -0.525 57.490 58.100 -0.143 0.000 1.100 5 Y CB 1.381 39.790 38.460 -0.084 0.000 1.192 5 Y HN 0.405 nan 8.280 nan 0.000 0.458 6 F N 0.444 120.486 119.950 0.152 0.000 2.520 6 F HA 0.565 5.091 4.527 -0.001 0.000 0.322 6 F C 0.765 176.561 175.800 -0.007 0.000 1.103 6 F CA -1.184 56.896 58.000 0.132 0.000 0.926 6 F CB 2.223 41.334 39.000 0.184 0.000 1.154 6 F HN 0.707 nan 8.300 nan 0.000 0.453 7 G N 1.724 110.673 108.800 0.248 0.000 2.295 7 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.287 7 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.287 7 G C -0.090 174.784 174.900 -0.043 0.000 1.055 7 G CA -0.016 45.146 45.100 0.103 0.000 0.922 7 G HN 0.691 nan 8.290 nan 0.000 0.503 8 T N 1.087 115.628 114.554 -0.022 0.000 2.870 8 T HA 0.518 4.868 4.350 -0.001 0.000 0.300 8 T C 0.968 175.560 174.700 -0.181 0.000 0.989 8 T CA 0.821 62.856 62.100 -0.107 0.000 1.139 8 T CB 1.230 70.043 68.868 -0.092 0.000 0.920 8 T HN 1.092 nan 8.240 nan 0.000 0.537 9 T N 0.549 114.912 114.554 -0.318 0.000 2.910 9 T HA 0.507 4.856 4.350 -0.001 0.000 0.287 9 T C -2.121 172.433 174.700 -0.243 0.000 1.050 9 T CA -2.126 59.782 62.100 -0.321 0.000 1.011 9 T CB 1.349 69.890 68.868 -0.545 0.000 1.195 9 T HN 0.125 nan 8.240 nan 0.000 0.540 10 P HA 0.082 nan 4.420 nan 0.000 0.226 10 P C 1.147 178.400 177.300 -0.078 0.000 1.146 10 P CA 0.688 63.726 63.100 -0.103 0.000 0.773 10 P CB 0.170 31.831 31.700 -0.065 0.000 0.772 11 R N -1.717 118.729 120.500 -0.091 0.000 2.194 11 R HA 0.113 4.452 4.340 -0.001 0.000 0.194 11 R C 0.204 176.575 176.300 0.118 0.000 0.985 11 R CA 0.331 56.454 56.100 0.038 0.000 1.104 11 R CB 0.533 30.927 30.300 0.156 0.000 1.092 11 R HN 0.199 nan 8.270 nan 0.000 0.555 12 Y N -3.076 117.214 120.300 -0.017 0.000 2.744 12 Y HA 0.675 5.225 4.550 -0.001 0.000 0.330 12 Y C -1.361 174.527 175.900 -0.019 0.000 1.263 12 Y CA -1.319 56.772 58.100 -0.014 0.000 1.065 12 Y CB 1.162 39.614 38.460 -0.014 0.000 1.306 12 Y HN -0.284 nan 8.280 nan 0.000 0.459 13 S N 1.102 116.909 115.700 0.179 0.000 2.500 13 S HA 0.235 4.705 4.470 -0.001 0.000 0.301 13 S C 0.280 174.964 174.600 0.140 0.000 1.092 13 S CA -0.840 57.412 58.200 0.086 0.000 1.030 13 S CB 1.676 64.977 63.200 0.170 0.000 1.031 13 S HN 0.718 nan 8.310 nan 0.000 0.483 14 E N 1.306 121.442 120.200 -0.107 0.000 2.160 14 E HA -0.085 4.265 4.350 -0.001 0.000 0.195 14 E C 0.628 176.987 176.600 -0.403 0.000 0.991 14 E CA 0.834 56.955 56.400 -0.466 0.000 0.810 14 E CB 0.068 28.878 29.700 -1.484 0.000 0.742 14 E HN 0.636 nan 8.360 nan 0.000 0.466 15 A N -0.006 122.705 122.820 -0.182 0.000 2.549 15 A HA 0.549 4.869 4.320 -0.001 0.000 0.297 15 A C -1.148 176.590 177.584 0.255 0.000 1.061 15 A CA -0.598 51.458 52.037 0.031 0.000 0.690 15 A CB 2.079 21.060 19.000 -0.032 0.000 1.287 15 A HN -0.065 nan 8.150 nan 0.000 0.402 16 V N 1.106 121.161 119.914 0.236 0.000 2.569 16 V HA 0.723 4.843 4.120 -0.001 0.000 0.301 16 V C 0.452 176.667 176.094 0.201 0.000 1.044 16 V CA -0.017 62.387 62.300 0.174 0.000 0.874 16 V CB 1.970 33.832 31.823 0.066 0.000 1.002 16 V HN 1.406 nan 8.190 nan 0.000 0.424 17 G N 2.949 111.852 108.800 0.171 0.000 2.415 17 G HA2 0.813 4.773 3.960 -0.001 0.000 0.327 17 G HA3 0.813 4.773 3.960 -0.001 0.000 0.327 17 G C -0.720 174.225 174.900 0.075 0.000 1.182 17 G CA -0.278 44.925 45.100 0.172 0.000 0.924 17 G HN 1.246 nan 8.290 nan 0.000 0.470 18 A N 2.491 125.374 122.820 0.104 0.000 2.480 18 A HA 0.613 4.933 4.320 -0.001 0.000 0.289 18 A C 0.111 177.745 177.584 0.083 0.000 1.044 18 A CA -0.668 51.408 52.037 0.066 0.000 0.761 18 A CB 0.891 19.917 19.000 0.044 0.000 1.289 18 A HN 1.542 nan 8.150 nan 0.000 0.401 19 N N 1.116 119.849 118.700 0.055 0.000 2.688 19 N HA -0.131 4.609 4.740 -0.001 0.000 0.258 19 N C 1.255 176.794 175.510 0.049 0.000 1.016 19 N CA 2.609 55.688 53.050 0.049 0.000 0.747 19 N CB -0.892 37.625 38.487 0.049 0.000 0.895 19 N HN 2.514 nan 8.380 nan 0.000 0.543 20 G N -1.294 107.532 108.800 0.043 0.000 2.257 20 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.267 20 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.267 20 G C 0.245 175.157 174.900 0.019 0.000 0.984 20 G CA 0.700 45.817 45.100 0.028 0.000 0.626 20 G HN 0.524 nan 8.290 nan 0.000 0.540 21 L N 0.539 121.784 121.223 0.037 0.000 2.350 21 L HA 0.661 5.001 4.340 -0.001 0.000 0.275 21 L C 0.419 177.292 176.870 0.005 0.000 1.099 21 L CA -0.685 54.150 54.840 -0.007 0.000 0.808 21 L CB 1.327 43.413 42.059 0.045 0.000 1.149 21 L HN 0.092 nan 8.230 nan 0.000 0.442 22 I N 2.479 122.968 120.570 -0.136 0.000 2.447 22 I HA 0.312 4.482 4.170 -0.001 0.000 0.287 22 I C -0.989 174.998 176.117 -0.217 0.000 1.023 22 I CA -0.175 61.085 61.300 -0.066 0.000 1.083 22 I CB 1.632 39.594 38.000 -0.063 0.000 1.245 22 I HN 0.289 nan 8.210 nan 0.000 0.434 23 F N 6.446 126.411 119.950 0.025 0.000 2.402 23 F HA 0.515 5.041 4.527 -0.000 0.000 0.355 23 F C -0.066 175.744 175.800 0.018 0.000 1.123 23 F CA -0.593 57.424 58.000 0.028 0.000 1.021 23 F CB 1.182 40.201 39.000 0.031 0.000 1.160 23 F HN 0.110 nan 8.300 nan 0.000 0.451 24 L N 2.459 123.764 121.223 0.137 0.000 2.325 24 L HA 0.433 4.773 4.340 -0.001 0.000 0.279 24 L C 0.469 177.377 176.870 0.062 0.000 1.054 24 L CA -0.745 54.131 54.840 0.061 0.000 0.804 24 L CB 1.406 43.488 42.059 0.039 0.000 1.200 24 L HN 0.533 nan 8.230 nan 0.000 0.436 25 S N 0.856 116.548 115.700 -0.013 0.000 2.576 25 S HA 0.186 4.655 4.470 -0.001 0.000 0.272 25 S C 0.690 175.256 174.600 -0.058 0.000 1.352 25 S CA -0.183 57.985 58.200 -0.054 0.000 1.021 25 S CB 1.071 64.178 63.200 -0.155 0.000 0.887 25 S HN 0.799 nan 8.310 nan 0.000 0.542 29 P HA 0.383 nan 4.420 nan 0.000 0.267 29 P C 0.027 177.135 177.300 -0.320 0.000 1.205 29 P CA 0.366 63.233 63.100 -0.389 0.000 0.765 29 P CB 0.633 32.183 31.700 -0.250 0.000 0.828 30 E N 1.072 121.191 120.200 -0.135 0.000 2.413 30 E HA 0.103 4.453 4.350 -0.001 0.000 0.203 30 E C 0.150 176.763 176.600 0.022 0.000 0.957 30 E CA 0.246 56.630 56.400 -0.028 0.000 0.950 30 E CB 0.313 30.007 29.700 -0.010 0.000 0.957 30 E HN 0.473 nan 8.360 nan 0.000 0.497 31 N N -0.210 118.491 118.700 0.003 0.000 2.455 31 N HA 0.460 5.200 4.740 -0.001 0.000 0.278 31 N C -0.366 175.157 175.510 0.022 0.000 1.291 31 N CA 0.137 53.200 53.050 0.022 0.000 0.780 31 N CB 2.111 40.605 38.487 0.012 0.000 1.520 31 N HN 0.129 nan 8.380 nan 0.000 0.486 32 G N 0.270 109.089 108.800 0.033 0.000 2.692 32 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.686 32 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.686 32 G C -0.031 174.899 174.900 0.050 0.000 1.243 32 G CA -0.417 44.702 45.100 0.032 0.000 0.782 32 G HN 0.519 nan 8.290 nan 0.000 0.625 33 E N -0.597 119.630 120.200 0.044 0.000 2.207 33 E HA 0.079 4.428 4.350 -0.001 0.000 0.197 33 E C 1.908 178.537 176.600 0.048 0.000 0.914 33 E CA 1.221 57.651 56.400 0.051 0.000 0.914 33 E CB -0.170 29.554 29.700 0.040 0.000 0.893 33 E HN 1.017 nan 8.360 nan 0.000 0.479 34 T N -0.789 113.786 114.554 0.036 0.000 2.860 34 T HA 0.358 4.708 4.350 -0.001 0.000 0.299 34 T C 1.358 176.077 174.700 0.032 0.000 1.045 34 T CA 0.204 62.324 62.100 0.033 0.000 1.071 34 T CB 1.576 70.459 68.868 0.025 0.000 0.985 34 T HN 0.060 nan 8.240 nan 0.000 0.537 35 A N 1.926 124.766 122.820 0.033 0.000 1.917 35 A HA 0.056 4.376 4.320 -0.001 0.000 0.219 35 A C 2.683 180.277 177.584 0.017 0.000 1.182 35 A CA 2.152 54.207 52.037 0.030 0.000 0.633 35 A CB -1.588 17.431 19.000 0.032 0.000 0.819 35 A HN 1.311 nan 8.150 nan 0.000 0.448 36 A N -0.417 122.413 122.820 0.016 0.000 1.902 36 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 36 A C 1.933 179.518 177.584 0.003 0.000 1.181 36 A CA 1.697 53.740 52.037 0.010 0.000 0.623 36 A CB -0.514 18.494 19.000 0.013 0.000 0.818 36 A HN 0.655 nan 8.150 nan 0.000 0.443 37 E N -0.508 119.695 120.200 0.006 0.000 2.106 37 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 37 E C 2.282 178.876 176.600 -0.011 0.000 0.984 37 E CA 1.242 57.642 56.400 0.001 0.000 0.806 37 E CB -0.154 29.552 29.700 0.010 0.000 0.750 37 E HN 0.716 nan 8.360 nan 0.000 0.458 38 Q N -0.112 119.685 119.800 -0.006 0.000 2.187 38 Q HA -0.065 4.274 4.340 -0.001 0.000 0.199 38 Q C 2.114 178.083 176.000 -0.052 0.000 0.957 38 Q CA 1.293 57.082 55.803 -0.023 0.000 0.857 38 Q CB 0.118 28.857 28.738 0.002 0.000 0.929 38 Q HN 0.212 nan 8.270 nan 0.000 0.453 39 T N 1.052 115.582 114.554 -0.039 0.000 2.777 39 T HA -0.117 4.233 4.350 -0.001 0.000 0.266 39 T C 1.940 176.574 174.700 -0.110 0.000 1.040 39 T CA 1.203 63.267 62.100 -0.059 0.000 1.141 39 T CB -0.200 68.657 68.868 -0.018 0.000 0.868 39 T HN 0.358 nan 8.240 nan 0.000 0.444 40 A N 1.607 124.377 122.820 -0.084 0.000 1.933 40 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 40 A C 2.215 179.733 177.584 -0.111 0.000 1.175 40 A CA 1.737 53.713 52.037 -0.101 0.000 0.628 40 A CB -0.625 18.347 19.000 -0.047 0.000 0.814 40 A HN 0.554 nan 8.150 nan 0.000 0.444 41 D N -0.189 120.160 120.400 -0.086 0.000 2.123 41 D HA -0.106 4.533 4.640 -0.001 0.000 0.200 41 D C 1.935 178.171 176.300 -0.105 0.000 0.976 41 D CA 1.612 55.565 54.000 -0.079 0.000 0.831 41 D CB 0.065 40.828 40.800 -0.062 0.000 0.974 41 D HN 0.199 nan 8.370 nan 0.000 0.469 42 V N 1.274 121.110 119.914 -0.131 0.000 2.343 42 V HA -0.222 3.898 4.120 -0.001 0.000 0.247 42 V C 2.731 178.713 176.094 -0.186 0.000 1.051 42 V CA 1.107 63.323 62.300 -0.141 0.000 1.036 42 V CB -0.397 31.344 31.823 -0.137 0.000 0.654 42 V HN 0.270 nan 8.190 nan 0.000 0.451 43 L N -0.205 120.824 121.223 -0.324 0.000 2.156 43 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 43 L C 2.665 179.331 176.870 -0.340 0.000 1.095 43 L CA 1.200 55.667 54.840 -0.621 0.000 0.770 43 L CB -0.732 40.591 42.059 -1.226 0.000 0.914 43 L HN 0.348 nan 8.230 nan 0.000 0.439 44 A N -0.282 122.429 122.820 -0.182 0.000 1.902 44 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 44 A C 2.240 179.807 177.584 -0.027 0.000 1.181 44 A CA 1.427 53.429 52.037 -0.057 0.000 0.623 44 A CB -0.396 18.575 19.000 -0.049 0.000 0.818 44 A HN 0.445 nan 8.150 nan 0.000 0.443 45 Q N -0.579 119.209 119.800 -0.021 0.000 2.084 45 Q HA -0.137 4.203 4.340 -0.001 0.000 0.202 45 Q C 2.037 178.134 176.000 0.162 0.000 0.978 45 Q CA 1.623 57.465 55.803 0.064 0.000 0.844 45 Q CB -0.350 28.459 28.738 0.118 0.000 0.898 45 Q HN 0.745 nan 8.270 nan 0.000 0.426 46 I N 1.040 121.677 120.570 0.112 0.000 2.226 46 I HA -0.282 3.888 4.170 -0.001 0.000 0.245 46 I C 1.670 177.907 176.117 0.199 0.000 1.100 46 I CA 1.010 62.411 61.300 0.168 0.000 1.374 46 I CB -0.237 37.810 38.000 0.079 0.000 1.057 46 I HN 0.145 nan 8.210 nan 0.000 0.413 47 D N 0.383 120.891 120.400 0.180 0.000 2.144 47 D HA -0.188 4.452 4.640 -0.001 0.000 0.199 47 D C 2.224 178.552 176.300 0.048 0.000 0.984 47 D CA 0.871 54.975 54.000 0.173 0.000 0.834 47 D CB -0.290 40.629 40.800 0.199 0.000 0.955 47 D HN 0.227 nan 8.370 nan 0.000 0.465 48 R N 0.016 120.493 120.500 -0.037 0.000 2.062 48 R HA -0.125 4.215 4.340 -0.001 0.000 0.231 48 R C 2.179 178.340 176.300 -0.232 0.000 1.136 48 R CA 1.060 57.038 56.100 -0.204 0.000 0.948 48 R CB -0.761 29.317 30.300 -0.369 0.000 0.845 48 R HN 0.256 nan 8.270 nan 0.000 0.430 49 W N 1.088 122.384 121.300 -0.006 0.000 2.402 49 W HA -0.016 4.643 4.660 -0.000 0.000 0.286 49 W C 2.233 178.690 176.519 -0.103 0.000 1.221 49 W CA 0.256 57.574 57.345 -0.044 0.000 1.257 49 W CB -0.163 29.290 29.460 -0.011 0.000 1.120 49 W HN 0.068 nan 8.180 nan 0.000 0.551 50 L N -0.151 121.157 121.223 0.141 0.000 2.027 50 L HA -0.194 4.146 4.340 -0.001 0.000 0.206 50 L C 2.686 179.541 176.870 -0.024 0.000 1.074 50 L CA 1.327 56.196 54.840 0.048 0.000 0.745 50 L CB -1.234 40.872 42.059 0.079 0.000 0.898 50 L HN -0.010 nan 8.230 nan 0.000 0.433 51 A N -0.229 122.574 122.820 -0.027 0.000 1.940 51 A HA -0.272 4.048 4.320 -0.001 0.000 0.219 51 A C 2.191 179.733 177.584 -0.070 0.000 1.176 51 A CA 1.980 53.985 52.037 -0.053 0.000 0.631 51 A CB -0.476 18.491 19.000 -0.055 0.000 0.814 51 A HN 0.451 nan 8.150 nan 0.000 0.446 52 E N -1.100 119.049 120.200 -0.085 0.000 2.150 52 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 52 E C 1.470 177.941 176.600 -0.215 0.000 0.985 52 E CA 1.309 57.662 56.400 -0.079 0.000 0.814 52 E CB -0.208 29.479 29.700 -0.022 0.000 0.752 52 E HN 0.588 nan 8.360 nan 0.000 0.466 53 C N -0.125 118.967 119.300 -0.347 0.000 2.626 53 C HA 0.330 4.790 4.460 -0.001 0.000 0.266 53 C C 1.393 176.277 174.990 -0.178 0.000 1.317 53 C CA 0.517 59.238 59.018 -0.496 0.000 1.716 53 C CB -0.897 26.559 27.740 -0.473 0.000 1.819 53 C HN 0.702 nan 8.230 nan 0.000 0.578 54 G N 1.066 109.800 108.800 -0.109 0.000 2.165 54 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.226 54 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.226 54 G C 0.029 174.868 174.900 -0.102 0.000 1.035 54 G CA 0.496 45.552 45.100 -0.073 0.000 0.744 54 G HN 0.598 nan 8.290 nan 0.000 0.501 55 S N -0.833 114.808 115.700 -0.098 0.000 2.851 55 S HA 0.842 5.311 4.470 -0.001 0.000 0.317 55 S C -0.938 173.625 174.600 -0.061 0.000 1.144 55 S CA 0.622 58.760 58.200 -0.102 0.000 0.862 55 S CB 1.826 64.991 63.200 -0.058 0.000 1.259 55 S HN 1.038 nan 8.310 nan 0.000 0.564 56 D N -0.947 119.446 120.400 -0.012 0.000 2.692 56 D HA 0.269 4.909 4.640 -0.001 0.000 0.303 56 D C 0.165 176.475 176.300 0.018 0.000 1.278 56 D CA -0.686 53.321 54.000 0.011 0.000 0.852 56 D CB 0.320 41.117 40.800 -0.004 0.000 1.375 56 D HN 0.518 nan 8.370 nan 0.000 0.453 57 K N -0.639 119.708 120.400 -0.089 0.000 2.209 57 K HA -0.030 4.290 4.320 -0.001 0.000 0.204 57 K C 1.463 177.898 176.600 -0.276 0.000 1.048 57 K CA 1.296 57.421 56.287 -0.271 0.000 0.940 57 K CB -0.370 31.643 32.500 -0.811 0.000 0.729 57 K HN 0.329 nan 8.250 nan 0.000 0.451 58 A N 1.221 123.927 122.820 -0.191 0.000 2.235 58 A HA -0.030 4.290 4.320 -0.001 0.000 0.208 58 A C 0.305 177.681 177.584 -0.346 0.000 1.172 58 A CA 0.581 52.476 52.037 -0.237 0.000 0.786 58 A CB -0.456 18.425 19.000 -0.198 0.000 0.804 58 A HN 0.475 nan 8.150 nan 0.000 0.479 59 H N -1.683 117.324 119.070 -0.104 0.000 2.510 59 H HA 0.346 4.902 4.556 -0.001 0.000 0.266 59 H C -0.527 174.768 175.328 -0.054 0.000 1.146 59 H CA -0.416 55.590 56.048 -0.070 0.000 0.993 59 H CB 0.413 30.139 29.762 -0.060 0.000 1.727 59 H HN 0.126 nan 8.280 nan 0.000 0.590 60 V N 1.972 121.894 119.914 0.012 0.000 2.530 60 V HA 0.014 4.134 4.120 -0.001 0.000 0.282 60 V C 1.203 177.305 176.094 0.013 0.000 1.048 60 V CA 0.141 62.460 62.300 0.031 0.000 0.997 60 V CB 1.244 33.116 31.823 0.081 0.000 0.987 60 V HN 0.480 nan 8.190 nan 0.000 0.477 61 L N 2.244 123.470 121.223 0.005 0.000 2.200 61 L HA 0.327 4.666 4.340 -0.001 0.000 0.200 61 L C 0.513 177.398 176.870 0.025 0.000 1.072 61 L CA 0.805 55.643 54.840 -0.003 0.000 0.787 61 L CB 0.135 42.173 42.059 -0.035 0.000 0.957 61 L HN 0.637 nan 8.230 nan 0.000 0.459 62 D N -0.693 119.727 120.400 0.032 0.000 2.934 62 D HA 0.631 5.271 4.640 -0.001 0.000 0.230 62 D C -1.391 174.957 176.300 0.080 0.000 1.204 62 D CA -0.202 53.824 54.000 0.044 0.000 0.873 62 D CB 2.217 43.023 40.800 0.010 0.000 1.645 62 D HN 0.096 nan 8.370 nan 0.000 0.502 63 A N 2.365 125.233 122.820 0.080 0.000 2.381 63 A HA 0.625 4.944 4.320 -0.001 0.000 0.299 63 A C -1.410 176.126 177.584 -0.081 0.000 1.049 63 A CA -0.620 51.455 52.037 0.063 0.000 0.715 63 A CB 1.444 20.573 19.000 0.214 0.000 1.222 63 A HN 0.351 nan 8.150 nan 0.000 0.428 64 V N 3.816 123.653 119.914 -0.127 0.000 2.384 64 V HA 0.398 4.518 4.120 -0.001 0.000 0.287 64 V C -0.339 175.494 176.094 -0.436 0.000 1.020 64 V CA -0.143 61.970 62.300 -0.311 0.000 0.850 64 V CB 1.159 32.777 31.823 -0.342 0.000 0.987 64 V HN 0.724 nan 8.190 nan 0.000 0.436 65 I N 5.656 125.943 120.570 -0.472 0.000 2.328 65 I HA 0.383 4.552 4.170 -0.001 0.000 0.287 65 I C -0.959 174.935 176.117 -0.372 0.000 1.012 65 I CA -0.474 60.609 61.300 -0.362 0.000 1.195 65 I CB 0.816 38.619 38.000 -0.328 0.000 1.350 65 I HN 0.498 nan 8.210 nan 0.000 0.464 66 Y N 6.637 126.917 120.300 -0.033 0.000 2.350 66 Y HA 0.500 5.050 4.550 -0.000 0.000 0.340 66 Y C 0.030 175.933 175.900 0.004 0.000 1.006 66 Y CA -0.523 57.571 58.100 -0.010 0.000 1.166 66 Y CB 0.767 39.229 38.460 0.003 0.000 1.168 66 Y HN 0.348 nan 8.280 nan 0.000 0.502 67 L N 3.931 125.238 121.223 0.140 0.000 2.317 67 L HA 0.485 4.825 4.340 -0.001 0.000 0.281 67 L C 1.489 178.422 176.870 0.105 0.000 1.024 67 L CA -0.799 54.106 54.840 0.107 0.000 0.810 67 L CB 2.014 44.125 42.059 0.086 0.000 1.240 67 L HN 0.694 nan 8.230 nan 0.000 0.427 68 R N 0.734 121.292 120.500 0.097 0.000 2.092 68 R HA -0.068 4.272 4.340 -0.001 0.000 0.231 68 R C 0.237 176.571 176.300 0.056 0.000 1.119 68 R CA 1.251 57.397 56.100 0.078 0.000 0.970 68 R CB 0.322 30.670 30.300 0.081 0.000 0.864 68 R HN 0.719 nan 8.270 nan 0.000 0.440 72 D N 0.044 120.496 120.400 0.088 0.000 2.339 72 D HA 0.158 4.798 4.640 -0.001 0.000 0.217 72 D C 1.434 177.798 176.300 0.106 0.000 1.050 72 D CA -0.390 53.659 54.000 0.082 0.000 0.856 72 D CB 0.266 41.106 40.800 0.067 0.000 0.922 72 D HN 0.316 nan 8.370 nan 0.000 0.518 73 Y N 2.165 122.462 120.300 -0.006 0.000 2.070 73 Y HA -0.276 4.273 4.550 -0.000 0.000 0.280 73 Y C 2.260 178.154 175.900 -0.009 0.000 1.148 73 Y CA 1.983 60.071 58.100 -0.019 0.000 1.125 73 Y CB -0.450 37.996 38.460 -0.024 0.000 0.975 73 Y HN 0.003 nan 8.280 nan 0.000 0.492 74 A N 0.048 122.863 122.820 -0.008 0.000 1.933 74 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 74 A C 1.577 179.117 177.584 -0.073 0.000 1.175 74 A CA 1.088 53.072 52.037 -0.088 0.000 0.628 74 A CB -0.808 18.198 19.000 0.011 0.000 0.814 74 A HN 0.606 nan 8.150 nan 0.000 0.444 78 G N 1.166 109.973 108.800 0.013 0.000 2.440 78 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.218 78 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.218 78 G C 1.375 176.316 174.900 0.068 0.000 1.154 78 G CA 1.685 46.806 45.100 0.036 0.000 0.767 78 G HN 0.174 nan 8.290 nan 0.000 0.552 79 V N 0.001 119.964 119.914 0.082 0.000 2.407 79 V HA -0.050 4.070 4.120 -0.001 0.000 0.245 79 V C 2.279 178.469 176.094 0.159 0.000 1.041 79 V CA 1.316 63.670 62.300 0.089 0.000 1.040 79 V CB -0.624 31.228 31.823 0.049 0.000 0.671 79 V HN 0.654 nan 8.190 nan 0.000 0.455 80 W N 1.817 123.125 121.300 0.013 0.000 2.335 80 W HA -0.219 4.441 4.660 -0.000 0.000 0.311 80 W C 1.871 178.486 176.519 0.159 0.000 1.213 80 W CA 2.249 59.645 57.345 0.083 0.000 1.274 80 W CB -0.336 29.133 29.460 0.016 0.000 1.148 80 W HN 0.350 nan 8.180 nan 0.000 0.498 81 D N 0.546 121.073 120.400 0.211 0.000 2.178 81 D HA -0.103 4.537 4.640 -0.001 0.000 0.202 81 D C 2.286 178.582 176.300 -0.006 0.000 0.974 81 D CA 1.889 55.939 54.000 0.083 0.000 0.841 81 D CB -0.745 40.127 40.800 0.120 0.000 0.953 81 D HN 0.189 nan 8.370 nan 0.000 0.478 82 A N -0.713 122.128 122.820 0.035 0.000 2.119 82 A HA -0.049 4.270 4.320 -0.001 0.000 0.216 82 A C 1.894 179.493 177.584 0.024 0.000 1.152 82 A CA 0.501 52.551 52.037 0.021 0.000 0.708 82 A CB -0.666 18.360 19.000 0.042 0.000 0.805 82 A HN 0.383 nan 8.150 nan 0.000 0.460 83 W N 0.908 122.084 121.300 -0.206 0.000 2.640 83 W HA 0.179 4.838 4.660 -0.000 0.000 0.271 83 W C 0.652 176.974 176.519 -0.329 0.000 1.218 83 W CA 0.953 58.149 57.345 -0.247 0.000 1.382 83 W CB -0.184 29.121 29.460 -0.259 0.000 1.067 83 W HN 0.107 nan 8.180 nan 0.000 0.590 84 V N 1.987 121.585 119.914 -0.528 0.000 2.872 84 V HA 0.427 4.546 4.120 -0.001 0.000 0.307 84 V C 0.426 176.193 176.094 -0.545 0.000 1.072 84 V CA -0.690 61.162 62.300 -0.746 0.000 1.148 84 V CB -0.302 31.166 31.823 -0.593 0.000 0.954 84 V HN 0.288 nan 8.190 nan 0.000 0.490 85 A N 4.099 126.598 122.820 -0.534 0.000 2.396 85 A HA 0.652 4.972 4.320 -0.001 0.000 0.279 85 A C 0.913 178.351 177.584 -0.244 0.000 1.165 85 A CA 0.095 51.917 52.037 -0.359 0.000 0.824 85 A CB -0.623 18.176 19.000 -0.335 0.000 1.100 85 A HN 2.161 nan 8.150 nan 0.000 0.516 86 A N 2.491 125.198 122.820 -0.188 0.000 2.567 86 A HA 0.435 4.755 4.320 -0.001 0.000 0.240 86 A C 1.728 179.244 177.584 -0.114 0.000 1.053 86 A CA 0.879 52.839 52.037 -0.129 0.000 0.755 86 A CB -0.649 18.290 19.000 -0.102 0.000 0.978 86 A HN 2.712 nan 8.150 nan 0.000 0.507 87 G N 2.220 110.967 108.800 -0.088 0.000 2.184 87 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.264 87 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.264 87 G C 0.587 175.433 174.900 -0.091 0.000 0.975 87 G CA 0.851 45.906 45.100 -0.075 0.000 0.642 87 G HN 0.957 nan 8.290 nan 0.000 0.536 88 R N 0.894 121.322 120.500 -0.121 0.000 2.734 88 R HA 0.280 4.619 4.340 -0.001 0.000 0.395 88 R C 0.535 176.756 176.300 -0.132 0.000 1.096 88 R CA 0.377 56.392 56.100 -0.142 0.000 1.071 88 R CB 0.471 30.649 30.300 -0.202 0.000 1.348 88 R HN 0.446 nan 8.270 nan 0.000 0.600 89 T N -0.221 114.285 114.554 -0.080 0.000 2.919 89 T HA 0.327 4.677 4.350 -0.001 0.000 0.302 89 T C -1.472 173.248 174.700 0.032 0.000 1.031 89 T CA -1.141 60.944 62.100 -0.024 0.000 1.127 89 T CB 1.106 69.997 68.868 0.038 0.000 0.952 89 T HN 0.011 nan 8.240 nan 0.000 0.540 90 P HA 0.504 nan 4.420 nan 0.000 0.281 90 P C -0.518 176.858 177.300 0.127 0.000 1.281 90 P CA -0.847 62.318 63.100 0.109 0.000 0.811 90 P CB 0.490 32.287 31.700 0.162 0.000 1.154 91 A N 0.930 123.799 122.820 0.081 0.000 2.498 91 A HA 0.332 4.652 4.320 -0.001 0.000 0.239 91 A C 0.395 178.017 177.584 0.062 0.000 1.068 91 A CA 0.196 52.268 52.037 0.058 0.000 0.766 91 A CB -0.344 18.676 19.000 0.032 0.000 1.003 91 A HN 0.581 nan 8.150 nan 0.000 0.497 92 R N 0.579 121.091 120.500 0.020 0.000 2.626 92 R HA 0.612 4.952 4.340 -0.001 0.000 0.274 92 R C -1.357 174.891 176.300 -0.088 0.000 1.031 92 R CA -0.216 55.854 56.100 -0.049 0.000 0.898 92 R CB 2.095 32.348 30.300 -0.079 0.000 1.222 92 R HN 1.062 nan 8.270 nan 0.000 0.455 93 A N 2.322 125.055 122.820 -0.145 0.000 2.422 93 A HA 0.606 4.925 4.320 -0.001 0.000 0.302 93 A C -1.544 175.913 177.584 -0.211 0.000 1.041 93 A CA -0.606 51.343 52.037 -0.146 0.000 0.708 93 A CB 1.616 20.540 19.000 -0.125 0.000 1.257 93 A HN 0.756 nan 8.150 nan 0.000 0.414 94 C N 2.327 121.534 119.300 -0.155 0.000 2.482 94 C HA 0.861 5.321 4.460 -0.001 0.000 0.317 94 C C -0.949 173.970 174.990 -0.119 0.000 1.197 94 C CA -0.119 58.813 59.018 -0.142 0.000 1.432 94 C CB 0.393 28.134 27.740 0.002 0.000 2.062 94 C HN 0.977 nan 8.230 nan 0.000 0.471 95 V N 4.570 124.418 119.914 -0.110 0.000 3.048 95 V HA 0.481 4.601 4.120 -0.001 0.000 0.303 95 V C -0.741 175.375 176.094 0.036 0.000 1.214 95 V CA -0.449 61.824 62.300 -0.045 0.000 0.984 95 V CB 2.168 33.972 31.823 -0.031 0.000 1.054 95 V HN 0.892 nan 8.190 nan 0.000 0.430 96 E N 2.749 122.972 120.200 0.037 0.000 2.130 96 E HA 0.713 5.063 4.350 -0.001 0.000 0.284 96 E C -0.657 175.994 176.600 0.086 0.000 1.018 96 E CA -0.201 56.234 56.400 0.057 0.000 0.817 96 E CB 1.344 31.055 29.700 0.018 0.000 1.078 96 E HN 0.888 nan 8.360 nan 0.000 0.396 97 A N 5.181 128.067 122.820 0.111 0.000 2.491 97 A HA 0.365 4.685 4.320 -0.001 0.000 0.293 97 A C -0.755 176.860 177.584 0.053 0.000 1.047 97 A CA -0.822 51.260 52.037 0.075 0.000 0.735 97 A CB 0.989 20.038 19.000 0.081 0.000 1.281 97 A HN 0.708 nan 8.150 nan 0.000 0.398 98 R N 1.191 121.704 120.500 0.022 0.000 2.679 98 R HA 0.456 4.796 4.340 -0.001 0.000 0.268 98 R C -0.418 175.887 176.300 0.008 0.000 1.044 98 R CA 0.167 56.278 56.100 0.017 0.000 1.105 98 R CB 0.245 30.544 30.300 -0.003 0.000 0.989 98 R HN 0.632 nan 8.270 nan 0.000 0.447 99 L N 0.497 121.744 121.223 0.040 0.000 2.341 99 L HA 0.413 4.752 4.340 -0.001 0.000 0.267 99 L C 1.492 178.367 176.870 0.009 0.000 1.022 99 L CA -0.695 54.195 54.840 0.083 0.000 0.844 99 L CB 0.866 43.081 42.059 0.259 0.000 1.436 99 L HN 0.692 nan 8.230 nan 0.000 0.483 100 A N -0.114 122.730 122.820 0.040 0.000 1.908 100 A HA -0.048 4.272 4.320 -0.001 0.000 0.218 100 A C 1.133 178.473 177.584 -0.407 0.000 1.181 100 A CA 1.306 53.259 52.037 -0.141 0.000 0.627 100 A CB -0.292 18.692 19.000 -0.027 0.000 0.818 100 A HN 0.637 nan 8.150 nan 0.000 0.445 101 R N -1.193 118.815 120.500 -0.820 0.000 2.589 101 R HA 0.348 4.688 4.340 -0.001 0.000 0.293 101 R C -2.187 173.824 176.300 -0.482 0.000 0.963 101 R CA -2.012 53.580 56.100 -0.847 0.000 0.905 101 R CB 0.981 30.382 30.300 -1.497 0.000 1.144 101 R HN 0.048 nan 8.270 nan 0.000 0.459 102 P HA -0.112 nan 4.420 nan 0.000 0.220 102 P C 0.143 177.390 177.300 -0.089 0.000 1.148 102 P CA 1.137 64.153 63.100 -0.141 0.000 0.803 102 P CB 0.377 32.011 31.700 -0.109 0.000 0.782 103 E N -1.851 118.265 120.200 -0.139 0.000 2.268 103 E HA -0.111 4.238 4.350 -0.001 0.000 0.195 103 E C 0.179 176.885 176.600 0.177 0.000 0.995 103 E CA 0.509 56.908 56.400 -0.001 0.000 0.836 103 E CB -0.471 29.234 29.700 0.008 0.000 0.763 103 E HN 0.299 nan 8.360 nan 0.000 0.491 104 W N 1.443 122.746 121.300 0.005 0.000 2.345 104 W HA 0.228 4.888 4.660 -0.000 0.000 0.308 104 W C 1.048 177.573 176.519 0.011 0.000 1.273 104 W CA -0.730 56.619 57.345 0.007 0.000 1.243 104 W CB 0.235 29.696 29.460 0.003 0.000 1.260 104 W HN 0.034 nan 8.180 nan 0.000 0.509 105 R N 1.626 122.261 120.500 0.225 0.000 2.265 105 R HA 0.206 4.546 4.340 -0.001 0.000 0.194 105 R C -0.157 176.211 176.300 0.114 0.000 0.931 105 R CA 0.101 56.283 56.100 0.137 0.000 1.032 105 R CB 0.826 31.184 30.300 0.096 0.000 0.980 105 R HN 0.214 nan 8.270 nan 0.000 0.497 106 V N 0.852 120.827 119.914 0.101 0.000 2.932 106 V HA 0.359 4.479 4.120 -0.001 0.000 0.307 106 V C -1.897 174.221 176.094 0.040 0.000 1.147 106 V CA -0.750 61.589 62.300 0.065 0.000 0.951 106 V CB 2.573 34.409 31.823 0.022 0.000 1.031 106 V HN 0.149 nan 8.190 nan 0.000 0.426 107 E N 5.291 125.542 120.200 0.084 0.000 2.275 107 E HA 0.636 4.985 4.350 -0.001 0.000 0.270 107 E C -1.725 174.940 176.600 0.109 0.000 0.882 107 E CA -0.692 55.752 56.400 0.074 0.000 0.758 107 E CB 2.050 31.823 29.700 0.120 0.000 1.195 107 E HN 0.737 nan 8.360 nan 0.000 0.419 108 I N 3.860 124.455 120.570 0.042 0.000 2.465 108 I HA 0.371 4.540 4.170 -0.001 0.000 0.291 108 I C -0.463 175.690 176.117 0.061 0.000 1.014 108 I CA -0.871 60.446 61.300 0.028 0.000 1.093 108 I CB 1.922 39.926 38.000 0.007 0.000 1.267 108 I HN 0.329 nan 8.210 nan 0.000 0.431 109 K N 7.116 127.560 120.400 0.074 0.000 2.358 109 K HA 0.553 4.873 4.320 -0.001 0.000 0.260 109 K C -1.400 175.251 176.600 0.084 0.000 0.956 109 K CA -0.570 55.776 56.287 0.099 0.000 0.834 109 K CB 1.423 34.026 32.500 0.172 0.000 1.102 109 K HN 0.440 nan 8.250 nan 0.000 0.431 110 I N 3.097 123.720 120.570 0.089 0.000 2.493 110 I HA 0.308 4.478 4.170 -0.001 0.000 0.298 110 I C -0.106 176.021 176.117 0.017 0.000 0.998 110 I CA -0.579 60.771 61.300 0.084 0.000 1.137 110 I CB 1.893 39.964 38.000 0.119 0.000 1.310 110 I HN 0.617 nan 8.210 nan 0.000 0.445 111 T N 4.880 119.408 114.554 -0.044 0.000 2.824 111 T HA 0.834 5.184 4.350 -0.001 0.000 0.282 111 T C -0.176 174.431 174.700 -0.156 0.000 0.993 111 T CA -0.516 61.445 62.100 -0.231 0.000 0.967 111 T CB 2.166 70.852 68.868 -0.303 0.000 0.960 111 T HN 0.785 nan 8.240 nan 0.000 0.441 112 A N 2.049 124.750 122.820 -0.197 0.000 2.552 112 A HA 0.955 5.274 4.320 -0.001 0.000 0.288 112 A C -1.421 176.106 177.584 -0.095 0.000 1.193 112 A CA -0.775 51.209 52.037 -0.089 0.000 0.713 112 A CB 1.582 20.568 19.000 -0.022 0.000 1.305 112 A HN 0.709 nan 8.150 nan 0.000 0.424 113 V N 0.427 120.327 119.914 -0.023 0.000 2.789 113 V HA 0.447 4.567 4.120 -0.001 0.000 0.311 113 V C -0.500 175.584 176.094 -0.017 0.000 1.073 113 V CA -0.811 61.482 62.300 -0.012 0.000 0.921 113 V CB 1.908 33.742 31.823 0.017 0.000 1.009 113 V HN 0.901 nan 8.190 nan 0.000 0.426 114 K N 4.231 124.608 120.400 -0.037 0.000 2.355 114 K HA 0.306 4.626 4.320 -0.001 0.000 0.270 114 K C -0.087 176.441 176.600 -0.120 0.000 1.003 114 K CA -0.202 56.040 56.287 -0.075 0.000 0.957 114 K CB 0.415 32.891 32.500 -0.040 0.000 0.939 114 K HN 0.561 nan 8.250 nan 0.000 0.482 115 R N 2.661 123.021 120.500 -0.232 0.000 2.402 115 R HA -0.039 4.301 4.340 -0.001 0.000 0.331 115 R C 0.298 176.533 176.300 -0.107 0.000 1.040 115 R CA -0.202 55.748 56.100 -0.251 0.000 0.980 115 R CB 0.014 30.116 30.300 -0.329 0.000 0.967 115 R HN 0.572 nan 8.270 nan 0.000 0.440 116 D N 0.000 120.366 120.400 -0.057 0.000 6.856 116 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 116 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 116 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 116 D HN 0.000 nan 8.370 nan 0.000 0.683