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 2wgm_1_l DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.125 0.000 0.988 1 M CB 0.000 32.475 32.600 -0.209 0.000 1.302 2 D N 2.947 123.366 120.400 0.033 0.000 2.348 2 D HA 0.348 4.988 4.640 -0.000 0.000 0.249 2 D C 0.720 177.076 176.300 0.092 0.000 1.110 2 D CA -0.684 53.356 54.000 0.065 0.000 0.967 2 D CB 0.919 41.769 40.800 0.083 0.000 1.139 2 D HN 0.698 nan 8.370 nan 0.000 0.466 3 M N 0.950 120.592 119.600 0.070 0.000 2.229 3 M HA 0.031 4.511 4.480 -0.000 0.000 0.264 3 M C 1.343 177.695 176.300 0.086 0.000 1.063 3 M CA 1.115 56.455 55.300 0.067 0.000 1.114 3 M CB -0.686 31.941 32.600 0.046 0.000 1.387 3 M HN 0.604 nan 8.290 nan 0.000 0.420 4 L N -0.615 120.661 121.223 0.088 0.000 2.093 4 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 4 L C 2.122 179.052 176.870 0.100 0.000 1.085 4 L CA 1.847 56.728 54.840 0.069 0.000 0.755 4 L CB -1.105 40.978 42.059 0.040 0.000 0.904 4 L HN 0.429 nan 8.230 nan 0.000 0.435 5 F N -0.357 119.593 119.950 -0.000 0.000 2.146 5 F HA -0.201 4.325 4.527 -0.000 0.000 0.298 5 F C 2.324 178.121 175.800 -0.005 0.000 1.096 5 F CA 1.200 59.198 58.000 -0.003 0.000 1.275 5 F CB -0.066 38.931 39.000 -0.005 0.000 1.008 5 F HN 0.191 nan 8.300 nan 0.000 0.480 6 A N 0.269 123.257 122.820 0.281 0.000 1.877 6 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 6 A C 2.124 179.779 177.584 0.118 0.000 1.186 6 A CA 1.843 53.973 52.037 0.154 0.000 0.620 6 A CB -0.652 18.394 19.000 0.077 0.000 0.822 6 A HN 0.386 nan 8.150 nan 0.000 0.443 7 K N -0.942 119.516 120.400 0.097 0.000 2.097 7 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 7 K C 2.102 178.735 176.600 0.055 0.000 1.049 7 K CA 1.675 58.004 56.287 0.069 0.000 0.933 7 K CB -0.380 32.152 32.500 0.054 0.000 0.717 7 K HN 0.472 nan 8.250 nan 0.000 0.442 8 T N 0.921 115.504 114.554 0.048 0.000 2.708 8 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 8 T C 1.963 176.673 174.700 0.017 0.000 1.037 8 T CA 1.643 63.742 62.100 -0.002 0.000 1.146 8 T CB -0.152 68.658 68.868 -0.097 0.000 0.865 8 T HN 0.236 nan 8.240 nan 0.000 0.435 9 V N -0.131 119.829 119.914 0.076 0.000 2.788 9 V HA 0.065 4.185 4.120 -0.000 0.000 0.251 9 V C 2.244 178.350 176.094 0.021 0.000 1.068 9 V CA 0.893 63.232 62.300 0.065 0.000 1.090 9 V CB -0.675 31.227 31.823 0.132 0.000 0.710 9 V HN 0.289 nan 8.190 nan 0.000 0.467 10 V N 0.276 120.203 119.914 0.021 0.000 2.379 10 V HA -0.108 4.012 4.120 -0.000 0.000 0.245 10 V C 2.550 178.662 176.094 0.030 0.000 1.044 10 V CA 2.384 64.676 62.300 -0.014 0.000 1.036 10 V CB -0.242 31.591 31.823 0.016 0.000 0.664 10 V HN 0.530 nan 8.190 nan 0.000 0.453 11 L N -0.317 120.933 121.223 0.046 0.000 2.109 11 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 11 L C 2.700 179.582 176.870 0.019 0.000 1.086 11 L CA 1.341 56.208 54.840 0.044 0.000 0.760 11 L CB -0.768 41.308 42.059 0.027 0.000 0.910 11 L HN 0.346 nan 8.230 nan 0.000 0.437 12 A N 0.266 123.090 122.820 0.006 0.000 1.902 12 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 12 A C 2.506 180.089 177.584 -0.001 0.000 1.181 12 A CA 1.784 53.819 52.037 -0.004 0.000 0.623 12 A CB -0.661 18.333 19.000 -0.009 0.000 0.818 12 A HN 0.396 nan 8.150 nan 0.000 0.443 13 A N -0.893 121.924 122.820 -0.006 0.000 1.969 13 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 13 A C 2.388 179.978 177.584 0.010 0.000 1.169 13 A CA 1.881 53.908 52.037 -0.016 0.000 0.635 13 A CB -0.647 18.317 19.000 -0.059 0.000 0.810 13 A HN 0.433 nan 8.150 nan 0.000 0.445 14 S N -0.331 115.393 115.700 0.040 0.000 2.387 14 S HA 0.047 4.517 4.470 -0.000 0.000 0.226 14 S C 2.288 176.912 174.600 0.041 0.000 1.026 14 S CA 0.958 59.209 58.200 0.085 0.000 0.972 14 S CB -0.321 62.957 63.200 0.130 0.000 0.814 14 S HN 0.770 nan 8.310 nan 0.000 0.477 15 A N 1.121 123.949 122.820 0.014 0.000 1.877 15 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 15 A C 2.309 179.895 177.584 0.003 0.000 1.186 15 A CA 1.438 53.473 52.037 -0.004 0.000 0.620 15 A CB -0.906 18.086 19.000 -0.014 0.000 0.822 15 A HN 0.334 nan 8.150 nan 0.000 0.443 16 V N -0.053 119.864 119.914 0.006 0.000 2.343 16 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 16 V C 2.815 178.918 176.094 0.015 0.000 1.051 16 V CA 2.017 64.321 62.300 0.007 0.000 1.036 16 V CB -1.407 30.418 31.823 0.003 0.000 0.654 16 V HN 0.619 nan 8.190 nan 0.000 0.451 17 G N -0.627 108.188 108.800 0.025 0.000 2.422 17 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 17 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 17 G C 1.744 176.667 174.900 0.039 0.000 1.146 17 G CA 1.041 46.164 45.100 0.038 0.000 0.769 17 G HN 0.607 nan 8.290 nan 0.000 0.547 18 A N 0.879 123.719 122.820 0.033 0.000 1.873 18 A HA 0.210 4.530 4.320 -0.000 0.000 0.215 18 A C 2.716 180.313 177.584 0.021 0.000 1.186 18 A CA 1.978 54.031 52.037 0.027 0.000 0.616 18 A CB -1.054 17.953 19.000 0.011 0.000 0.823 18 A HN 0.494 nan 8.150 nan 0.000 0.442 19 G N -1.097 107.712 108.800 0.015 0.000 2.422 19 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.218 19 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.218 19 G C 1.546 176.456 174.900 0.016 0.000 1.146 19 G CA 1.660 46.768 45.100 0.013 0.000 0.769 19 G HN 0.430 nan 8.290 nan 0.000 0.547 20 T N 1.526 116.091 114.554 0.019 0.000 2.821 20 T HA 0.072 4.422 4.350 -0.000 0.000 0.267 20 T C 2.799 177.514 174.700 0.025 0.000 1.046 20 T CA 1.311 63.422 62.100 0.020 0.000 1.139 20 T CB -0.290 68.590 68.868 0.019 0.000 0.871 20 T HN 0.363 nan 8.240 nan 0.000 0.454 21 A N 1.714 124.553 122.820 0.031 0.000 1.972 21 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 21 A C 2.142 179.748 177.584 0.036 0.000 1.169 21 A CA 1.153 53.213 52.037 0.038 0.000 0.635 21 A CB -0.506 18.522 19.000 0.046 0.000 0.810 21 A HN 0.306 nan 8.150 nan 0.000 0.446 22 M N -0.272 119.345 119.600 0.029 0.000 2.549 22 M HA 0.071 4.551 4.480 -0.000 0.000 0.260 22 M C 1.728 178.040 176.300 0.020 0.000 1.076 22 M CA 0.559 55.874 55.300 0.025 0.000 1.090 22 M CB -1.190 31.423 32.600 0.022 0.000 1.418 22 M HN 0.430 nan 8.290 nan 0.000 0.486 23 I N 0.233 120.815 120.570 0.019 0.000 2.530 23 I HA -0.244 3.926 4.170 -0.000 0.000 0.257 23 I C 2.362 178.488 176.117 0.015 0.000 1.179 23 I CA 0.848 62.158 61.300 0.016 0.000 1.440 23 I CB -0.594 37.415 38.000 0.015 0.000 1.087 23 I HN 0.209 nan 8.210 nan 0.000 0.440 24 A N 1.076 123.908 122.820 0.020 0.000 2.076 24 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 24 A C 2.408 179.997 177.584 0.008 0.000 1.160 24 A CA 1.603 53.651 52.037 0.018 0.000 0.653 24 A CB -1.189 17.828 19.000 0.029 0.000 0.801 24 A HN 0.473 nan 8.150 nan 0.000 0.455 25 G N 0.105 108.909 108.800 0.007 0.000 2.501 25 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.220 25 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.220 25 G C 1.384 176.285 174.900 0.001 0.000 1.114 25 G CA 0.973 46.073 45.100 0.001 0.000 0.757 25 G HN 0.537 nan 8.290 nan 0.000 0.559 26 I N 1.203 121.776 120.570 0.004 0.000 2.208 26 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 26 I C 3.041 179.159 176.117 0.002 0.000 1.097 26 I CA 1.091 62.394 61.300 0.004 0.000 1.363 26 I CB -0.472 37.531 38.000 0.005 0.000 1.051 26 I HN 0.253 nan 8.210 nan 0.000 0.413 27 G N 1.604 110.403 108.800 -0.001 0.000 2.484 27 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 27 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 27 G C -0.556 174.341 174.900 -0.005 0.000 1.219 27 G CA 0.778 45.875 45.100 -0.004 0.000 0.791 27 G HN 0.295 nan 8.290 nan 0.000 0.550 28 P HA -0.048 nan 4.420 nan 0.000 0.218 28 P C 2.088 179.389 177.300 0.002 0.000 1.148 28 P CA 1.686 64.779 63.100 -0.012 0.000 0.822 28 P CB -0.436 31.248 31.700 -0.027 0.000 0.784 29 G N -0.269 108.533 108.800 0.003 0.000 2.446 29 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 29 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 29 G C 1.621 176.534 174.900 0.022 0.000 1.168 29 G CA 0.889 45.995 45.100 0.010 0.000 0.771 29 G HN 0.156 nan 8.290 nan 0.000 0.551 30 V N 1.465 121.392 119.914 0.021 0.000 2.270 30 V HA -0.047 4.073 4.120 -0.000 0.000 0.245 30 V C 3.159 179.286 176.094 0.056 0.000 1.043 30 V CA 2.142 64.461 62.300 0.032 0.000 1.014 30 V CB -1.168 30.664 31.823 0.015 0.000 0.645 30 V HN 0.440 nan 8.190 nan 0.000 0.447 31 G N -1.118 107.706 108.800 0.040 0.000 2.418 31 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 31 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 31 G C 1.504 176.467 174.900 0.104 0.000 1.158 31 G CA 0.785 45.920 45.100 0.059 0.000 0.771 31 G HN 0.564 nan 8.290 nan 0.000 0.545 32 Q N 0.022 119.859 119.800 0.062 0.000 2.167 32 Q HA 0.037 4.377 4.340 -0.000 0.000 0.202 32 Q C 2.795 178.827 176.000 0.053 0.000 0.970 32 Q CA 0.812 56.645 55.803 0.051 0.000 0.855 32 Q CB -0.243 28.508 28.738 0.022 0.000 0.911 32 Q HN 0.452 nan 8.270 nan 0.000 0.438 33 G N 0.223 109.059 108.800 0.060 0.000 2.418 33 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 33 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 33 G C 1.178 176.113 174.900 0.059 0.000 1.158 33 G CA 0.722 45.850 45.100 0.048 0.000 0.771 33 G HN 0.389 nan 8.290 nan 0.000 0.545 34 Y N 1.965 122.262 120.300 -0.005 0.000 2.145 34 Y HA 0.020 4.570 4.550 -0.000 0.000 0.286 34 Y C 2.894 178.791 175.900 -0.004 0.000 1.145 34 Y CA 1.533 59.631 58.100 -0.004 0.000 1.148 34 Y CB -0.354 38.103 38.460 -0.004 0.000 0.981 34 Y HN 0.237 nan 8.280 nan 0.000 0.507 35 A N 0.526 123.375 122.820 0.049 0.000 1.972 35 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 35 A C 2.388 179.911 177.584 -0.101 0.000 1.169 35 A CA 1.756 53.774 52.037 -0.033 0.000 0.635 35 A CB -1.442 17.591 19.000 0.055 0.000 0.810 35 A HN 0.629 nan 8.150 nan 0.000 0.446 36 A N -0.452 122.327 122.820 -0.068 0.000 1.898 36 A HA 0.144 4.464 4.320 -0.000 0.000 0.216 36 A C 2.392 179.915 177.584 -0.102 0.000 1.181 36 A CA 1.834 53.832 52.037 -0.064 0.000 0.620 36 A CB -1.311 17.668 19.000 -0.034 0.000 0.819 36 A HN 0.698 nan 8.150 nan 0.000 0.442 37 G N -0.227 108.482 108.800 -0.152 0.000 2.418 37 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 37 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 37 G C 1.581 176.358 174.900 -0.204 0.000 1.158 37 G CA 1.008 46.006 45.100 -0.170 0.000 0.771 37 G HN 0.399 nan 8.290 nan 0.000 0.545 38 K N 0.988 121.205 120.400 -0.305 0.000 2.148 38 K HA 0.119 4.439 4.320 -0.000 0.000 0.204 38 K C 2.791 179.311 176.600 -0.132 0.000 1.050 38 K CA 1.060 57.198 56.287 -0.248 0.000 0.942 38 K CB -0.661 31.654 32.500 -0.307 0.000 0.724 38 K HN 0.275 nan 8.250 nan 0.000 0.446 39 A N 1.066 123.820 122.820 -0.110 0.000 1.930 39 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 39 A C 2.497 180.047 177.584 -0.057 0.000 1.175 39 A CA 1.263 53.260 52.037 -0.066 0.000 0.627 39 A CB -0.556 18.413 19.000 -0.051 0.000 0.815 39 A HN 0.042 nan 8.150 nan 0.000 0.443 40 V N 0.059 119.935 119.914 -0.064 0.000 2.295 40 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 40 V C 2.530 178.596 176.094 -0.046 0.000 1.049 40 V CA 2.312 64.582 62.300 -0.050 0.000 1.024 40 V CB -0.639 31.154 31.823 -0.050 0.000 0.648 40 V HN 0.791 nan 8.190 nan 0.000 0.447 41 E N -0.296 119.869 120.200 -0.059 0.000 2.153 41 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 41 E C 2.264 178.841 176.600 -0.039 0.000 0.988 41 E CA 1.502 57.872 56.400 -0.049 0.000 0.811 41 E CB -0.024 29.639 29.700 -0.062 0.000 0.746 41 E HN 0.565 nan 8.360 nan 0.000 0.466 42 S N -0.242 115.433 115.700 -0.042 0.000 2.406 42 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 42 S C 2.011 176.597 174.600 -0.023 0.000 1.030 42 S CA 0.874 59.056 58.200 -0.031 0.000 0.958 42 S CB 0.273 63.454 63.200 -0.032 0.000 0.811 42 S HN 0.422 nan 8.310 nan 0.000 0.489 43 V N 0.145 120.044 119.914 -0.025 0.000 2.809 43 V HA 0.145 4.265 4.120 -0.000 0.000 0.256 43 V C 2.128 178.212 176.094 -0.017 0.000 1.080 43 V CA 1.199 63.488 62.300 -0.019 0.000 1.102 43 V CB -1.235 30.577 31.823 -0.019 0.000 0.705 43 V HN 0.366 nan 8.190 nan 0.000 0.475 44 A N 0.779 123.587 122.820 -0.019 0.000 1.872 44 A HA -0.085 4.235 4.320 -0.000 0.000 0.214 44 A C 2.510 180.087 177.584 -0.013 0.000 1.187 44 A CA 1.733 53.760 52.037 -0.016 0.000 0.614 44 A CB -0.608 18.381 19.000 -0.018 0.000 0.826 44 A HN 0.494 nan 8.150 nan 0.000 0.442 45 R N -0.690 119.801 120.500 -0.014 0.000 2.115 45 R HA -0.017 4.323 4.340 -0.000 0.000 0.226 45 R C -0.005 176.290 176.300 -0.010 0.000 1.100 45 R CA 1.171 57.264 56.100 -0.011 0.000 0.980 45 R CB -0.004 30.289 30.300 -0.012 0.000 0.875 45 R HN 0.612 nan 8.270 nan 0.000 0.445 46 Q N -0.676 119.118 119.800 -0.011 0.000 3.244 46 Q HA 0.204 4.544 4.340 -0.000 0.000 0.249 46 Q C -2.301 173.693 176.000 -0.009 0.000 0.951 46 Q CA -1.633 54.165 55.803 -0.009 0.000 0.740 46 Q CB 2.116 30.849 28.738 -0.008 0.000 1.334 46 Q HN 0.119 nan 8.270 nan 0.000 0.448 47 P HA -0.182 nan 4.420 nan 0.000 0.219 47 P C 0.511 177.807 177.300 -0.007 0.000 1.146 47 P CA 1.273 64.368 63.100 -0.008 0.000 0.808 47 P CB 0.458 32.154 31.700 -0.007 0.000 0.779 48 E N -0.597 119.600 120.200 -0.006 0.000 2.358 48 E HA 0.051 4.400 4.350 -0.000 0.000 0.195 48 E C 1.677 178.274 176.600 -0.005 0.000 1.010 48 E CA 0.702 57.099 56.400 -0.005 0.000 0.856 48 E CB -0.785 28.912 29.700 -0.004 0.000 0.795 48 E HN 0.158 nan 8.360 nan 0.000 0.504 49 A N 0.665 123.482 122.820 -0.006 0.000 2.370 49 A HA 0.079 4.399 4.320 -0.000 0.000 0.238 49 A C 1.670 179.250 177.584 -0.007 0.000 1.289 49 A CA -0.033 52.001 52.037 -0.006 0.000 0.885 49 A CB -0.331 18.666 19.000 -0.006 0.000 0.961 49 A HN 0.071 nan 8.150 nan 0.000 0.499 50 K N 0.219 120.614 120.400 -0.008 0.000 2.063 50 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 50 K C 1.976 178.571 176.600 -0.008 0.000 1.048 50 K CA 1.696 57.978 56.287 -0.009 0.000 0.928 50 K CB -0.447 32.048 32.500 -0.008 0.000 0.713 50 K HN 0.413 nan 8.250 nan 0.000 0.442 51 G N 0.997 109.793 108.800 -0.006 0.000 2.459 51 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 51 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 51 G C 1.079 175.976 174.900 -0.005 0.000 1.183 51 G CA 1.248 46.345 45.100 -0.005 0.000 0.776 51 G HN 0.342 nan 8.290 nan 0.000 0.552 52 D N 0.311 120.708 120.400 -0.004 0.000 2.144 52 D HA -0.022 4.618 4.640 -0.000 0.000 0.200 52 D C 2.548 178.845 176.300 -0.005 0.000 0.978 52 D CA 0.295 54.293 54.000 -0.004 0.000 0.833 52 D CB -0.113 40.685 40.800 -0.003 0.000 0.961 52 D HN 0.368 nan 8.370 nan 0.000 0.470 53 I N 0.423 120.989 120.570 -0.008 0.000 2.179 53 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 53 I C 2.297 178.407 176.117 -0.011 0.000 1.088 53 I CA 0.853 62.146 61.300 -0.011 0.000 1.357 53 I CB -0.015 37.976 38.000 -0.015 0.000 1.051 53 I HN -0.038 nan 8.210 nan 0.000 0.409 54 I N 0.036 120.600 120.570 -0.010 0.000 2.406 54 I HA -0.217 3.953 4.170 -0.000 0.000 0.249 54 I C 2.718 178.831 176.117 -0.007 0.000 1.122 54 I CA 1.291 62.585 61.300 -0.010 0.000 1.431 54 I CB -0.224 37.770 38.000 -0.009 0.000 1.087 54 I HN 0.292 nan 8.210 nan 0.000 0.424 55 S N -0.257 115.440 115.700 -0.005 0.000 2.383 55 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 55 S C 1.952 176.551 174.600 -0.001 0.000 1.026 55 S CA 1.639 59.838 58.200 -0.003 0.000 0.981 55 S CB -0.661 62.538 63.200 -0.002 0.000 0.818 55 S HN 0.320 nan 8.310 nan 0.000 0.472 56 T N 2.144 116.697 114.554 -0.001 0.000 2.857 56 T HA 0.096 4.446 4.350 -0.000 0.000 0.266 56 T C 1.710 176.411 174.700 0.002 0.000 1.048 56 T CA 1.354 63.455 62.100 0.001 0.000 1.139 56 T CB -0.369 68.500 68.868 0.002 0.000 0.874 56 T HN 0.456 nan 8.240 nan 0.000 0.455 57 M N 0.906 120.504 119.600 -0.002 0.000 2.117 57 M HA -0.103 4.377 4.480 -0.000 0.000 0.262 57 M C 2.108 178.408 176.300 -0.000 0.000 1.065 57 M CA 1.600 56.898 55.300 -0.003 0.000 1.114 57 M CB -0.252 32.341 32.600 -0.012 0.000 1.361 57 M HN 0.080 nan 8.290 nan 0.000 0.408 58 V N 0.759 120.672 119.914 -0.002 0.000 2.358 58 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 58 V C 2.400 178.493 176.094 -0.001 0.000 1.047 58 V CA 1.513 63.812 62.300 -0.002 0.000 1.035 58 V CB -0.656 31.165 31.823 -0.004 0.000 0.658 58 V HN 0.562 nan 8.190 nan 0.000 0.452 59 L N 0.329 121.552 121.223 0.001 0.000 1.994 59 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 59 L C 2.406 179.278 176.870 0.004 0.000 1.071 59 L CA 2.240 57.081 54.840 0.002 0.000 0.745 59 L CB -0.932 41.129 42.059 0.004 0.000 0.892 59 L HN 0.446 nan 8.230 nan 0.000 0.431 60 G N -1.341 107.463 108.800 0.008 0.000 2.422 60 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 60 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 60 G C 1.404 176.311 174.900 0.011 0.000 1.140 60 G CA 0.324 45.432 45.100 0.013 0.000 0.775 60 G HN 0.462 nan 8.290 nan 0.000 0.545 61 Q N 0.045 119.850 119.800 0.008 0.000 2.119 61 Q HA 0.070 4.410 4.340 -0.000 0.000 0.201 61 Q C 3.022 179.016 176.000 -0.009 0.000 0.972 61 Q CA 0.993 56.799 55.803 0.004 0.000 0.847 61 Q CB -0.202 28.537 28.738 0.003 0.000 0.903 61 Q HN 0.469 nan 8.270 nan 0.000 0.433 62 A N 0.388 123.202 122.820 -0.010 0.000 1.908 62 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 62 A C 2.313 179.880 177.584 -0.028 0.000 1.181 62 A CA 1.416 53.441 52.037 -0.018 0.000 0.627 62 A CB -0.780 18.213 19.000 -0.011 0.000 0.818 62 A HN 0.217 nan 8.150 nan 0.000 0.445 63 V N -0.211 119.692 119.914 -0.018 0.000 2.343 63 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 63 V C 2.958 179.028 176.094 -0.040 0.000 1.051 63 V CA 1.946 64.233 62.300 -0.022 0.000 1.036 63 V CB -1.097 30.723 31.823 -0.004 0.000 0.654 63 V HN 0.615 nan 8.190 nan 0.000 0.451 64 A N -0.380 122.422 122.820 -0.029 0.000 2.172 64 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 64 A C 2.106 179.653 177.584 -0.062 0.000 1.154 64 A CA 1.566 53.583 52.037 -0.034 0.000 0.701 64 A CB -0.371 18.623 19.000 -0.009 0.000 0.789 64 A HN 0.577 nan 8.150 nan 0.000 0.465 65 E N 0.535 120.690 120.200 -0.074 0.000 2.299 65 E HA -0.093 4.256 4.350 -0.000 0.000 0.193 65 E C 2.034 178.529 176.600 -0.175 0.000 0.998 65 E CA 1.159 57.504 56.400 -0.093 0.000 0.851 65 E CB -0.276 29.383 29.700 -0.067 0.000 0.795 65 E HN 0.642 nan 8.360 nan 0.000 0.492 66 S N -0.638 114.916 115.700 -0.244 0.000 2.370 66 S HA -0.239 4.231 4.470 -0.000 0.000 0.226 66 S C 2.179 176.224 174.600 -0.925 0.000 1.033 66 S CA 1.855 59.754 58.200 -0.502 0.000 1.011 66 S CB -1.343 61.598 63.200 -0.431 0.000 0.852 66 S HN 0.434 nan 8.310 nan 0.000 0.457 67 T N -1.419 112.775 114.554 -0.599 0.000 2.995 67 T HA 0.191 4.541 4.350 -0.000 0.000 0.269 67 T C 1.955 176.548 174.700 -0.177 0.000 1.091 67 T CA 0.975 62.843 62.100 -0.388 0.000 1.128 67 T CB -1.052 67.775 68.868 -0.070 0.000 0.891 67 T HN 0.495 nan 8.240 nan 0.000 0.492 68 G N 1.990 110.692 108.800 -0.163 0.000 2.402 68 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.216 68 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.216 68 G C 1.450 176.309 174.900 -0.068 0.000 1.162 68 G CA 0.632 45.684 45.100 -0.080 0.000 0.777 68 G HN 0.452 nan 8.290 nan 0.000 0.539 69 I N 0.279 120.767 120.570 -0.136 0.000 2.315 69 I HA -0.080 4.090 4.170 -0.000 0.000 0.248 69 I C 2.507 178.659 176.117 0.059 0.000 1.117 69 I CA 0.564 61.826 61.300 -0.062 0.000 1.404 69 I CB -1.247 36.697 38.000 -0.092 0.000 1.071 69 I HN 0.137 nan 8.210 nan 0.000 0.419 70 Y N 1.227 121.534 120.300 0.012 0.000 2.145 70 Y HA -0.139 4.411 4.550 -0.000 0.000 0.286 70 Y C 3.014 178.922 175.900 0.014 0.000 1.145 70 Y CA 0.824 58.931 58.100 0.012 0.000 1.148 70 Y CB -1.433 37.033 38.460 0.010 0.000 0.981 70 Y HN 0.095 nan 8.280 nan 0.000 0.507 71 S N 0.006 115.809 115.700 0.172 0.000 2.368 71 S HA -0.152 4.317 4.470 -0.000 0.000 0.225 71 S C 2.106 176.752 174.600 0.078 0.000 1.030 71 S CA 1.150 59.411 58.200 0.103 0.000 0.999 71 S CB -0.683 62.559 63.200 0.069 0.000 0.844 71 S HN 0.335 nan 8.310 nan 0.000 0.459 72 L N 1.709 122.972 121.223 0.067 0.000 2.042 72 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 72 L C 2.121 179.034 176.870 0.071 0.000 1.076 72 L CA 1.595 56.470 54.840 0.059 0.000 0.749 72 L CB -0.701 41.385 42.059 0.045 0.000 0.893 72 L HN 0.130 nan 8.230 nan 0.000 0.432 73 V N -0.454 119.511 119.914 0.086 0.000 2.358 73 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 73 V C 2.497 178.629 176.094 0.064 0.000 1.047 73 V CA 1.360 63.707 62.300 0.079 0.000 1.035 73 V CB -0.474 31.405 31.823 0.094 0.000 0.658 73 V HN 0.351 nan 8.190 nan 0.000 0.452 74 I N 0.664 121.273 120.570 0.064 0.000 2.226 74 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 74 I C 2.664 178.806 176.117 0.042 0.000 1.100 74 I CA 1.939 63.266 61.300 0.045 0.000 1.374 74 I CB -1.565 36.466 38.000 0.051 0.000 1.057 74 I HN 0.307 nan 8.210 nan 0.000 0.413 75 A N 0.561 123.411 122.820 0.049 0.000 1.930 75 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 75 A C 2.360 179.968 177.584 0.039 0.000 1.175 75 A CA 1.126 53.187 52.037 0.039 0.000 0.627 75 A CB -0.693 18.330 19.000 0.039 0.000 0.815 75 A HN 0.406 nan 8.150 nan 0.000 0.443 76 L N -0.815 120.453 121.223 0.076 0.000 2.240 76 L HA -0.041 4.299 4.340 -0.000 0.000 0.211 76 L C 2.301 179.247 176.870 0.126 0.000 1.106 76 L CA 0.543 55.469 54.840 0.143 0.000 0.793 76 L CB -0.337 41.824 42.059 0.171 0.000 0.927 76 L HN 0.363 nan 8.230 nan 0.000 0.446 77 I N -0.298 120.309 120.570 0.062 0.000 2.202 77 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 77 I C 2.339 178.453 176.117 -0.006 0.000 1.091 77 I CA 1.279 62.594 61.300 0.025 0.000 1.368 77 I CB -0.115 37.878 38.000 -0.013 0.000 1.058 77 I HN 0.182 nan 8.210 nan 0.000 0.410 78 L N 0.102 121.320 121.223 -0.009 0.000 2.131 78 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 78 L C 2.375 179.219 176.870 -0.043 0.000 1.092 78 L CA 1.234 56.069 54.840 -0.008 0.000 0.759 78 L CB -0.368 41.710 42.059 0.032 0.000 0.903 78 L HN 0.300 nan 8.230 nan 0.000 0.435 79 L N -2.357 118.803 121.223 -0.105 0.000 2.162 79 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 79 L C 1.637 178.287 176.870 -0.367 0.000 1.086 79 L CA 1.255 55.912 54.840 -0.305 0.000 0.778 79 L CB -0.177 41.562 42.059 -0.534 0.000 0.928 79 L HN 0.255 nan 8.230 nan 0.000 0.446 80 Y N -1.493 118.809 120.300 0.002 0.000 2.432 80 Y HA 0.396 4.946 4.550 -0.000 0.000 0.252 80 Y C 1.020 176.914 175.900 -0.009 0.000 1.097 80 Y CA -0.062 58.037 58.100 -0.001 0.000 1.250 80 Y CB 0.856 39.316 38.460 -0.001 0.000 1.245 80 Y HN -0.008 nan 8.280 nan 0.000 0.522 81 A N 0.536 123.422 122.820 0.110 0.000 3.045 81 A HA 0.149 4.469 4.320 -0.000 0.000 0.244 81 A C -0.665 176.908 177.584 -0.019 0.000 0.917 81 A CA -0.514 51.550 52.037 0.044 0.000 1.075 81 A CB -0.362 18.659 19.000 0.035 0.000 1.202 81 A HN 0.198 nan 8.150 nan 0.000 0.486 82 N N 1.734 120.421 118.700 -0.021 0.000 2.440 82 N HA 0.072 4.812 4.740 -0.000 0.000 0.265 82 N C -1.751 173.684 175.510 -0.124 0.000 1.239 82 N CA -0.426 52.584 53.050 -0.068 0.000 0.909 82 N CB 1.264 39.752 38.487 0.001 0.000 1.066 82 N HN 0.160 nan 8.380 nan 0.000 0.474 83 P HA 0.114 nan 4.420 nan 0.000 0.251 83 P C 0.580 177.712 177.300 -0.280 0.000 1.223 83 P CA 0.535 63.442 63.100 -0.320 0.000 0.796 83 P CB 0.107 31.536 31.700 -0.452 0.000 1.068 84 F N 0.124 120.079 119.950 0.009 0.000 2.317 84 F HA -0.073 4.454 4.527 -0.000 0.000 0.293 84 F C 2.386 178.192 175.800 0.011 0.000 1.085 84 F CA 0.436 58.441 58.000 0.009 0.000 1.390 84 F CB -0.910 38.095 39.000 0.008 0.000 1.077 84 F HN -0.284 nan 8.300 nan 0.000 0.517 85 V N -1.271 118.747 119.914 0.173 0.000 2.469 85 V HA -0.150 3.970 4.120 -0.000 0.000 0.251 85 V C 2.147 178.287 176.094 0.076 0.000 1.064 85 V CA 2.119 64.484 62.300 0.109 0.000 1.066 85 V CB -1.770 30.098 31.823 0.074 0.000 0.667 85 V HN 0.332 nan 8.190 nan 0.000 0.461 86 G N -0.012 108.822 108.800 0.057 0.000 2.511 86 G HA2 0.030 3.990 3.960 -0.000 0.000 0.217 86 G HA3 0.030 3.990 3.960 -0.000 0.000 0.217 86 G C 1.460 176.388 174.900 0.046 0.000 1.133 86 G CA 0.617 45.741 45.100 0.039 0.000 0.792 86 G HN 0.544 nan 8.290 nan 0.000 0.539 87 L N 0.218 121.483 121.223 0.071 0.000 2.492 87 L HA 0.266 4.606 4.340 -0.000 0.000 0.223 87 L C 0.689 177.597 176.870 0.064 0.000 1.132 87 L CA -0.153 54.730 54.840 0.072 0.000 0.850 87 L CB -0.167 41.959 42.059 0.111 0.000 0.966 87 L HN 0.083 nan 8.230 nan 0.000 0.454 88 L N 1.062 122.325 121.223 0.066 0.000 2.361 88 L HA 0.339 4.679 4.340 -0.000 0.000 0.278 88 L C 1.029 177.921 176.870 0.036 0.000 1.113 88 L CA 0.128 54.998 54.840 0.051 0.000 0.849 88 L CB -0.044 42.050 42.059 0.057 0.000 1.155 88 L HN 0.263 nan 8.230 nan 0.000 0.452 89 G N 0.000 108.816 108.800 0.026 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.112 45.100 0.020 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925