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_s 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 0.000 176.281 176.300 -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 32.473 32.600 -0.212 0.000 1.302 2 D N 2.830 123.250 120.400 0.032 0.000 2.340 2 D HA 0.361 5.001 4.640 0.000 0.000 0.251 2 D C 0.705 177.058 176.300 0.090 0.000 1.080 2 D CA -0.696 53.343 54.000 0.064 0.000 0.971 2 D CB 0.931 41.781 40.800 0.083 0.000 1.137 2 D HN 0.695 nan 8.370 nan 0.000 0.475 3 M N 0.923 120.564 119.600 0.068 0.000 2.229 3 M HA 0.034 4.514 4.480 0.000 0.000 0.264 3 M C 1.336 177.687 176.300 0.085 0.000 1.063 3 M CA 1.125 56.464 55.300 0.066 0.000 1.114 3 M CB -0.681 31.946 32.600 0.045 0.000 1.387 3 M HN 0.604 nan 8.290 nan 0.000 0.420 4 L N -0.636 120.640 121.223 0.088 0.000 2.093 4 L HA -0.072 4.268 4.340 0.000 0.000 0.208 4 L C 2.123 179.055 176.870 0.104 0.000 1.085 4 L CA 1.827 56.709 54.840 0.070 0.000 0.755 4 L CB -1.087 40.996 42.059 0.040 0.000 0.904 4 L HN 0.429 nan 8.230 nan 0.000 0.435 5 F N -0.350 119.600 119.950 0.000 0.000 2.134 5 F HA -0.209 4.318 4.527 0.000 0.000 0.299 5 F C 2.315 178.112 175.800 -0.005 0.000 1.097 5 F CA 1.167 59.165 58.000 -0.003 0.000 1.264 5 F CB -0.044 38.953 39.000 -0.004 0.000 1.001 5 F HN 0.195 nan 8.300 nan 0.000 0.479 6 A N 0.241 123.225 122.820 0.273 0.000 1.877 6 A HA -0.211 4.109 4.320 0.000 0.000 0.216 6 A C 2.125 179.780 177.584 0.117 0.000 1.186 6 A CA 1.780 53.907 52.037 0.150 0.000 0.620 6 A CB -0.634 18.410 19.000 0.074 0.000 0.822 6 A HN 0.378 nan 8.150 nan 0.000 0.443 7 K N -0.915 119.544 120.400 0.098 0.000 2.097 7 K HA -0.101 4.219 4.320 0.000 0.000 0.206 7 K C 2.121 178.756 176.600 0.058 0.000 1.049 7 K CA 1.701 58.031 56.287 0.071 0.000 0.933 7 K CB -0.397 32.136 32.500 0.055 0.000 0.717 7 K HN 0.472 nan 8.250 nan 0.000 0.442 8 T N 0.977 115.563 114.554 0.053 0.000 2.708 8 T HA -0.131 4.219 4.350 0.000 0.000 0.266 8 T C 1.978 176.692 174.700 0.024 0.000 1.037 8 T CA 1.690 63.792 62.100 0.004 0.000 1.146 8 T CB -0.198 68.618 68.868 -0.086 0.000 0.865 8 T HN 0.239 nan 8.240 nan 0.000 0.435 9 V N -0.050 119.913 119.914 0.082 0.000 2.719 9 V HA 0.036 4.156 4.120 0.000 0.000 0.252 9 V C 2.279 178.387 176.094 0.025 0.000 1.065 9 V CA 0.979 63.321 62.300 0.070 0.000 1.086 9 V CB -0.750 31.154 31.823 0.134 0.000 0.700 9 V HN 0.295 nan 8.190 nan 0.000 0.467 10 V N 0.300 120.229 119.914 0.024 0.000 2.358 10 V HA -0.133 3.987 4.120 0.000 0.000 0.246 10 V C 2.574 178.690 176.094 0.037 0.000 1.047 10 V CA 2.443 64.738 62.300 -0.009 0.000 1.035 10 V CB -0.298 31.537 31.823 0.019 0.000 0.658 10 V HN 0.538 nan 8.190 nan 0.000 0.452 11 L N -0.310 120.944 121.223 0.051 0.000 2.109 11 L HA -0.076 4.264 4.340 0.000 0.000 0.207 11 L C 2.699 179.583 176.870 0.023 0.000 1.086 11 L CA 1.374 56.243 54.840 0.047 0.000 0.760 11 L CB -0.779 41.297 42.059 0.029 0.000 0.910 11 L HN 0.348 nan 8.230 nan 0.000 0.437 12 A N 0.241 123.067 122.820 0.009 0.000 1.902 12 A HA -0.180 4.140 4.320 0.000 0.000 0.217 12 A C 2.510 180.095 177.584 0.002 0.000 1.181 12 A CA 1.768 53.805 52.037 -0.001 0.000 0.623 12 A CB -0.666 18.330 19.000 -0.006 0.000 0.818 12 A HN 0.394 nan 8.150 nan 0.000 0.443 13 A N -0.840 121.979 122.820 -0.001 0.000 1.969 13 A HA -0.011 4.309 4.320 0.000 0.000 0.218 13 A C 2.386 179.979 177.584 0.015 0.000 1.169 13 A CA 1.881 53.911 52.037 -0.011 0.000 0.635 13 A CB -0.649 18.320 19.000 -0.053 0.000 0.810 13 A HN 0.435 nan 8.150 nan 0.000 0.445 14 S N -0.264 115.464 115.700 0.046 0.000 2.387 14 S HA 0.041 4.511 4.470 0.000 0.000 0.226 14 S C 2.288 176.914 174.600 0.042 0.000 1.026 14 S CA 0.962 59.215 58.200 0.089 0.000 0.972 14 S CB -0.332 62.947 63.200 0.132 0.000 0.814 14 S HN 0.772 nan 8.310 nan 0.000 0.477 15 A N 1.126 123.955 122.820 0.016 0.000 1.902 15 A HA -0.039 4.281 4.320 0.000 0.000 0.217 15 A C 2.306 179.893 177.584 0.004 0.000 1.181 15 A CA 1.437 53.473 52.037 -0.002 0.000 0.623 15 A CB -0.865 18.128 19.000 -0.012 0.000 0.818 15 A HN 0.340 nan 8.150 nan 0.000 0.443 16 V N -0.111 119.807 119.914 0.008 0.000 2.358 16 V HA -0.160 3.960 4.120 0.000 0.000 0.246 16 V C 2.806 178.910 176.094 0.016 0.000 1.047 16 V CA 1.929 64.234 62.300 0.008 0.000 1.035 16 V CB -1.382 30.444 31.823 0.004 0.000 0.658 16 V HN 0.613 nan 8.190 nan 0.000 0.452 17 G N -0.493 108.323 108.800 0.027 0.000 2.422 17 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 17 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 17 G C 1.748 176.672 174.900 0.039 0.000 1.146 17 G CA 1.035 46.159 45.100 0.040 0.000 0.769 17 G HN 0.599 nan 8.290 nan 0.000 0.547 18 A N 0.856 123.696 122.820 0.034 0.000 1.898 18 A HA 0.214 4.534 4.320 0.000 0.000 0.216 18 A C 2.710 180.307 177.584 0.022 0.000 1.181 18 A CA 1.966 54.019 52.037 0.027 0.000 0.620 18 A CB -1.033 17.974 19.000 0.012 0.000 0.819 18 A HN 0.495 nan 8.150 nan 0.000 0.442 19 G N -1.038 107.771 108.800 0.015 0.000 2.418 19 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 19 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 19 G C 1.549 176.459 174.900 0.017 0.000 1.158 19 G CA 1.659 46.767 45.100 0.013 0.000 0.771 19 G HN 0.427 nan 8.290 nan 0.000 0.545 20 T N 1.541 116.107 114.554 0.019 0.000 2.821 20 T HA 0.059 4.409 4.350 0.000 0.000 0.267 20 T C 2.796 177.511 174.700 0.025 0.000 1.046 20 T CA 1.338 63.450 62.100 0.020 0.000 1.139 20 T CB -0.293 68.587 68.868 0.020 0.000 0.871 20 T HN 0.368 nan 8.240 nan 0.000 0.454 21 A N 1.786 124.625 122.820 0.031 0.000 1.972 21 A HA -0.035 4.285 4.320 0.000 0.000 0.219 21 A C 2.166 179.771 177.584 0.035 0.000 1.169 21 A CA 1.165 53.225 52.037 0.038 0.000 0.635 21 A CB -0.503 18.525 19.000 0.046 0.000 0.810 21 A HN 0.317 nan 8.150 nan 0.000 0.446 22 M N -0.289 119.328 119.600 0.029 0.000 2.549 22 M HA 0.054 4.534 4.480 0.000 0.000 0.260 22 M C 1.758 178.070 176.300 0.020 0.000 1.076 22 M CA 0.624 55.939 55.300 0.025 0.000 1.090 22 M CB -1.217 31.396 32.600 0.022 0.000 1.418 22 M HN 0.426 nan 8.290 nan 0.000 0.486 23 I N 0.424 121.006 120.570 0.019 0.000 2.530 23 I HA -0.262 3.908 4.170 0.000 0.000 0.257 23 I C 2.417 178.543 176.117 0.015 0.000 1.179 23 I CA 0.946 62.256 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 0.224 nan 8.210 nan 0.000 0.440 24 A N 1.025 123.856 122.820 0.020 0.000 2.070 24 A HA -0.123 4.197 4.320 0.000 0.000 0.220 24 A C 2.411 180.000 177.584 0.007 0.000 1.159 24 A CA 1.598 53.645 52.037 0.018 0.000 0.656 24 A CB -1.213 17.804 19.000 0.029 0.000 0.800 24 A HN 0.474 nan 8.150 nan 0.000 0.453 25 G N 0.082 108.886 108.800 0.006 0.000 2.501 25 G HA2 -0.189 3.771 3.960 0.000 0.000 0.220 25 G HA3 -0.189 3.771 3.960 0.000 0.000 0.220 25 G C 1.375 176.275 174.900 0.001 0.000 1.114 25 G CA 0.971 46.071 45.100 0.000 0.000 0.757 25 G HN 0.538 nan 8.290 nan 0.000 0.559 26 I N 1.191 121.763 120.570 0.004 0.000 2.163 26 I HA -0.163 4.007 4.170 0.000 0.000 0.243 26 I C 3.072 179.190 176.117 0.002 0.000 1.085 26 I CA 1.090 62.393 61.300 0.004 0.000 1.347 26 I CB -0.567 37.436 38.000 0.005 0.000 1.044 26 I HN 0.252 nan 8.210 nan 0.000 0.408 27 G N 1.743 110.542 108.800 -0.001 0.000 2.587 27 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 27 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 27 G C -0.563 174.334 174.900 -0.005 0.000 1.240 27 G CA 0.919 46.016 45.100 -0.004 0.000 0.794 27 G HN 0.293 nan 8.290 nan 0.000 0.580 28 P HA -0.056 nan 4.420 nan 0.000 0.217 28 P C 2.060 179.361 177.300 0.001 0.000 1.148 28 P CA 1.708 64.801 63.100 -0.013 0.000 0.828 28 P CB -0.454 31.230 31.700 -0.028 0.000 0.783 29 G N -0.349 108.453 108.800 0.003 0.000 2.421 29 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 29 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 29 G C 1.610 176.523 174.900 0.022 0.000 1.171 29 G CA 0.821 45.927 45.100 0.010 0.000 0.775 29 G HN 0.155 nan 8.290 nan 0.000 0.543 30 V N 1.487 121.413 119.914 0.021 0.000 2.244 30 V HA -0.042 4.078 4.120 0.000 0.000 0.244 30 V C 3.163 179.290 176.094 0.056 0.000 1.042 30 V CA 2.113 64.432 62.300 0.033 0.000 1.006 30 V CB -1.184 30.649 31.823 0.016 0.000 0.641 30 V HN 0.432 nan 8.190 nan 0.000 0.446 31 G N -1.151 107.672 108.800 0.038 0.000 2.418 31 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 31 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 31 G C 1.515 176.477 174.900 0.103 0.000 1.158 31 G CA 0.796 45.930 45.100 0.057 0.000 0.771 31 G HN 0.562 nan 8.290 nan 0.000 0.545 32 Q N -0.049 119.789 119.800 0.062 0.000 2.172 32 Q HA 0.049 4.389 4.340 0.000 0.000 0.200 32 Q C 2.802 178.834 176.000 0.054 0.000 0.964 32 Q CA 0.773 56.607 55.803 0.052 0.000 0.855 32 Q CB -0.204 28.547 28.738 0.022 0.000 0.918 32 Q HN 0.454 nan 8.270 nan 0.000 0.444 33 G N 0.153 108.990 108.800 0.062 0.000 2.418 33 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 33 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 33 G C 1.173 176.109 174.900 0.060 0.000 1.158 33 G CA 0.677 45.807 45.100 0.049 0.000 0.771 33 G HN 0.386 nan 8.290 nan 0.000 0.545 34 Y N 1.954 122.251 120.300 -0.005 0.000 2.145 34 Y HA 0.027 4.577 4.550 0.000 0.000 0.286 34 Y C 2.909 178.807 175.900 -0.004 0.000 1.145 34 Y CA 1.553 59.650 58.100 -0.004 0.000 1.148 34 Y CB -0.379 38.079 38.460 -0.004 0.000 0.981 34 Y HN 0.237 nan 8.280 nan 0.000 0.507 35 A N 0.632 123.497 122.820 0.075 0.000 1.940 35 A HA -0.159 4.161 4.320 0.000 0.000 0.219 35 A C 2.387 179.914 177.584 -0.094 0.000 1.176 35 A CA 1.936 53.963 52.037 -0.016 0.000 0.631 35 A CB -1.488 17.549 19.000 0.062 0.000 0.814 35 A HN 0.647 nan 8.150 nan 0.000 0.446 36 A N -0.561 122.221 122.820 -0.064 0.000 1.930 36 A HA 0.164 4.484 4.320 0.000 0.000 0.217 36 A C 2.392 179.915 177.584 -0.101 0.000 1.175 36 A CA 1.788 53.788 52.037 -0.062 0.000 0.627 36 A CB -1.292 17.688 19.000 -0.033 0.000 0.815 36 A HN 0.711 nan 8.150 nan 0.000 0.443 37 G N -0.207 108.502 108.800 -0.151 0.000 2.422 37 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 37 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 37 G C 1.580 176.356 174.900 -0.206 0.000 1.146 37 G CA 0.997 45.993 45.100 -0.172 0.000 0.769 37 G HN 0.401 nan 8.290 nan 0.000 0.547 38 K N 0.939 121.159 120.400 -0.300 0.000 2.155 38 K HA 0.148 4.468 4.320 0.000 0.000 0.203 38 K C 2.792 179.314 176.600 -0.129 0.000 1.052 38 K CA 1.011 57.153 56.287 -0.242 0.000 0.948 38 K CB -0.609 31.715 32.500 -0.295 0.000 0.728 38 K HN 0.270 nan 8.250 nan 0.000 0.448 39 A N 1.117 123.873 122.820 -0.107 0.000 1.930 39 A HA -0.092 4.228 4.320 0.000 0.000 0.217 39 A C 2.485 180.036 177.584 -0.056 0.000 1.175 39 A CA 1.298 53.296 52.037 -0.064 0.000 0.627 39 A CB -0.588 18.383 19.000 -0.049 0.000 0.815 39 A HN 0.041 nan 8.150 nan 0.000 0.443 40 V N 0.083 119.959 119.914 -0.063 0.000 2.343 40 V HA -0.264 3.856 4.120 0.000 0.000 0.247 40 V C 2.520 178.585 176.094 -0.047 0.000 1.051 40 V CA 2.313 64.583 62.300 -0.050 0.000 1.036 40 V CB -0.619 31.174 31.823 -0.050 0.000 0.654 40 V HN 0.792 nan 8.190 nan 0.000 0.451 41 E N -0.376 119.789 120.200 -0.060 0.000 2.150 41 E HA -0.170 4.180 4.350 0.000 0.000 0.193 41 E C 2.249 178.826 176.600 -0.039 0.000 0.985 41 E CA 1.351 57.721 56.400 -0.050 0.000 0.814 41 E CB 0.013 29.675 29.700 -0.063 0.000 0.752 41 E HN 0.565 nan 8.360 nan 0.000 0.466 42 S N -0.216 115.459 115.700 -0.041 0.000 2.406 42 S HA -0.082 4.388 4.470 0.000 0.000 0.224 42 S C 2.007 176.593 174.600 -0.023 0.000 1.030 42 S CA 0.853 59.035 58.200 -0.030 0.000 0.958 42 S CB 0.329 63.511 63.200 -0.031 0.000 0.811 42 S HN 0.412 nan 8.310 nan 0.000 0.489 43 V N 0.214 120.113 119.914 -0.024 0.000 2.719 43 V HA 0.156 4.276 4.120 0.000 0.000 0.252 43 V C 2.196 178.280 176.094 -0.017 0.000 1.065 43 V CA 1.184 63.473 62.300 -0.019 0.000 1.086 43 V CB -1.280 30.531 31.823 -0.019 0.000 0.700 43 V HN 0.360 nan 8.190 nan 0.000 0.467 44 A N 0.664 123.473 122.820 -0.019 0.000 1.898 44 A HA -0.099 4.221 4.320 0.000 0.000 0.216 44 A C 2.480 180.056 177.584 -0.013 0.000 1.181 44 A CA 1.829 53.856 52.037 -0.016 0.000 0.620 44 A CB -0.527 18.462 19.000 -0.018 0.000 0.819 44 A HN 0.510 nan 8.150 nan 0.000 0.442 45 R N -0.807 119.685 120.500 -0.014 0.000 2.119 45 R HA 0.018 4.358 4.340 0.000 0.000 0.222 45 R C 0.081 176.375 176.300 -0.010 0.000 1.088 45 R CA 1.054 57.147 56.100 -0.011 0.000 0.984 45 R CB 0.042 30.335 30.300 -0.012 0.000 0.884 45 R HN 0.612 nan 8.270 nan 0.000 0.447 46 Q N -0.388 119.406 119.800 -0.010 0.000 3.300 46 Q HA 0.206 4.546 4.340 0.000 0.000 0.271 46 Q C -2.358 173.637 176.000 -0.009 0.000 0.926 46 Q CA -1.560 54.238 55.803 -0.009 0.000 0.788 46 Q CB 1.784 30.517 28.738 -0.008 0.000 1.385 46 Q HN 0.015 nan 8.270 nan 0.000 0.424 47 P HA -0.230 nan 4.420 nan 0.000 0.218 47 P C 0.570 177.866 177.300 -0.007 0.000 1.146 47 P CA 1.469 64.564 63.100 -0.008 0.000 0.813 47 P CB 0.394 32.090 31.700 -0.007 0.000 0.778 48 E N 0.268 120.464 120.200 -0.006 0.000 2.106 48 E HA -0.080 4.270 4.350 0.000 0.000 0.192 48 E C 1.786 178.383 176.600 -0.005 0.000 0.984 48 E CA 1.350 57.747 56.400 -0.005 0.000 0.806 48 E CB -1.288 28.410 29.700 -0.004 0.000 0.750 48 E HN 0.183 nan 8.360 nan 0.000 0.458 49 A N 0.958 123.775 122.820 -0.006 0.000 2.359 49 A HA 0.086 4.406 4.320 0.000 0.000 0.240 49 A C 1.670 179.250 177.584 -0.007 0.000 1.306 49 A CA 0.081 52.115 52.037 -0.006 0.000 0.898 49 A CB -0.495 18.501 19.000 -0.006 0.000 0.956 49 A HN 0.119 nan 8.150 nan 0.000 0.497 50 K N 0.138 120.533 120.400 -0.007 0.000 2.063 50 K HA -0.146 4.174 4.320 0.000 0.000 0.208 50 K C 1.973 178.569 176.600 -0.007 0.000 1.048 50 K CA 1.646 57.928 56.287 -0.008 0.000 0.928 50 K CB -0.425 32.070 32.500 -0.008 0.000 0.713 50 K HN 0.420 nan 8.250 nan 0.000 0.442 51 G N 0.972 109.768 108.800 -0.006 0.000 2.459 51 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 51 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 51 G C 1.079 175.976 174.900 -0.004 0.000 1.183 51 G CA 1.183 46.280 45.100 -0.005 0.000 0.776 51 G HN 0.332 nan 8.290 nan 0.000 0.552 52 D N 0.372 120.770 120.400 -0.004 0.000 2.144 52 D HA -0.028 4.612 4.640 0.000 0.000 0.200 52 D C 2.557 178.854 176.300 -0.004 0.000 0.978 52 D CA 0.306 54.304 54.000 -0.003 0.000 0.833 52 D CB -0.126 40.672 40.800 -0.002 0.000 0.961 52 D HN 0.365 nan 8.370 nan 0.000 0.470 53 I N 0.479 121.045 120.570 -0.007 0.000 2.179 53 I HA -0.230 3.940 4.170 0.000 0.000 0.242 53 I C 2.318 178.429 176.117 -0.010 0.000 1.088 53 I CA 0.881 62.175 61.300 -0.010 0.000 1.357 53 I CB -0.042 37.950 38.000 -0.014 0.000 1.051 53 I HN -0.031 nan 8.210 nan 0.000 0.409 54 I N 0.055 120.619 120.570 -0.009 0.000 2.406 54 I HA -0.213 3.957 4.170 0.000 0.000 0.249 54 I C 2.709 178.822 176.117 -0.006 0.000 1.122 54 I CA 1.312 62.606 61.300 -0.009 0.000 1.431 54 I CB -0.223 37.771 38.000 -0.009 0.000 1.087 54 I HN 0.295 nan 8.210 nan 0.000 0.424 55 S N -0.331 115.367 115.700 -0.004 0.000 2.406 55 S HA -0.132 4.338 4.470 0.000 0.000 0.228 55 S C 1.930 176.529 174.600 -0.001 0.000 1.020 55 S CA 1.543 59.741 58.200 -0.002 0.000 0.965 55 S CB -0.653 62.546 63.200 -0.002 0.000 0.798 55 S HN 0.316 nan 8.310 nan 0.000 0.488 56 T N 2.119 116.672 114.554 -0.001 0.000 2.857 56 T HA 0.114 4.464 4.350 0.000 0.000 0.266 56 T C 1.700 176.402 174.700 0.003 0.000 1.048 56 T CA 1.317 63.419 62.100 0.002 0.000 1.139 56 T CB -0.351 68.519 68.868 0.003 0.000 0.874 56 T HN 0.451 nan 8.240 nan 0.000 0.455 57 M N 0.888 120.488 119.600 -0.001 0.000 2.132 57 M HA -0.087 4.393 4.480 0.000 0.000 0.263 57 M C 2.093 178.394 176.300 0.001 0.000 1.065 57 M CA 1.532 56.831 55.300 -0.001 0.000 1.122 57 M CB -0.219 32.375 32.600 -0.010 0.000 1.365 57 M HN 0.075 nan 8.290 nan 0.000 0.411 58 V N 0.787 120.700 119.914 -0.001 0.000 2.358 58 V HA -0.270 3.850 4.120 0.000 0.000 0.246 58 V C 2.400 178.494 176.094 -0.000 0.000 1.047 58 V CA 1.490 63.789 62.300 -0.002 0.000 1.035 58 V CB -0.654 31.167 31.823 -0.003 0.000 0.658 58 V HN 0.556 nan 8.190 nan 0.000 0.452 59 L N 0.359 121.583 121.223 0.002 0.000 1.994 59 L HA -0.127 4.213 4.340 0.000 0.000 0.208 59 L C 2.453 179.326 176.870 0.004 0.000 1.071 59 L CA 2.306 57.147 54.840 0.003 0.000 0.745 59 L CB -1.016 41.045 42.059 0.005 0.000 0.892 59 L HN 0.444 nan 8.230 nan 0.000 0.431 60 G N -1.266 107.539 108.800 0.009 0.000 2.422 60 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 60 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 60 G C 1.410 176.317 174.900 0.011 0.000 1.146 60 G CA 0.500 45.608 45.100 0.014 0.000 0.769 60 G HN 0.485 nan 8.290 nan 0.000 0.547 61 Q N -0.023 119.782 119.800 0.009 0.000 2.123 61 Q HA 0.079 4.419 4.340 0.000 0.000 0.199 61 Q C 3.033 179.028 176.000 -0.009 0.000 0.966 61 Q CA 0.977 56.783 55.803 0.004 0.000 0.845 61 Q CB -0.203 28.538 28.738 0.004 0.000 0.907 61 Q HN 0.478 nan 8.270 nan 0.000 0.439 62 A N 0.351 123.165 122.820 -0.010 0.000 1.902 62 A HA -0.151 4.169 4.320 0.000 0.000 0.217 62 A C 2.301 179.868 177.584 -0.028 0.000 1.181 62 A CA 1.341 53.367 52.037 -0.018 0.000 0.623 62 A CB -0.728 18.265 19.000 -0.011 0.000 0.818 62 A HN 0.216 nan 8.150 nan 0.000 0.443 63 V N -0.236 119.668 119.914 -0.018 0.000 2.343 63 V HA -0.246 3.874 4.120 0.000 0.000 0.247 63 V C 2.939 179.011 176.094 -0.038 0.000 1.051 63 V CA 1.924 64.212 62.300 -0.020 0.000 1.036 63 V CB -1.058 30.763 31.823 -0.003 0.000 0.654 63 V HN 0.611 nan 8.190 nan 0.000 0.451 64 A N -0.382 122.420 122.820 -0.029 0.000 2.168 64 A HA -0.148 4.172 4.320 0.000 0.000 0.215 64 A C 2.104 179.651 177.584 -0.062 0.000 1.152 64 A CA 1.466 53.483 52.037 -0.034 0.000 0.716 64 A CB -0.354 18.640 19.000 -0.010 0.000 0.794 64 A HN 0.566 nan 8.150 nan 0.000 0.465 65 E N 0.628 120.784 120.200 -0.073 0.000 2.285 65 E HA -0.103 4.247 4.350 0.000 0.000 0.194 65 E C 2.043 178.536 176.600 -0.178 0.000 0.997 65 E CA 1.203 57.547 56.400 -0.093 0.000 0.845 65 E CB -0.277 29.382 29.700 -0.068 0.000 0.782 65 E HN 0.649 nan 8.360 nan 0.000 0.491 66 S N -0.676 114.878 115.700 -0.244 0.000 2.370 66 S HA -0.237 4.233 4.470 0.000 0.000 0.226 66 S C 2.181 176.216 174.600 -0.941 0.000 1.033 66 S CA 1.826 59.722 58.200 -0.507 0.000 1.011 66 S CB -1.330 61.617 63.200 -0.421 0.000 0.852 66 S HN 0.437 nan 8.310 nan 0.000 0.457 67 T N -1.399 112.797 114.554 -0.597 0.000 2.995 67 T HA 0.191 4.541 4.350 0.000 0.000 0.269 67 T C 1.955 176.545 174.700 -0.182 0.000 1.091 67 T CA 0.970 62.839 62.100 -0.386 0.000 1.128 67 T CB -1.050 67.779 68.868 -0.065 0.000 0.891 67 T HN 0.491 nan 8.240 nan 0.000 0.492 68 G N 2.021 110.721 108.800 -0.167 0.000 2.402 68 G HA2 -0.055 3.905 3.960 0.000 0.000 0.216 68 G HA3 -0.055 3.905 3.960 0.000 0.000 0.216 68 G C 1.451 176.307 174.900 -0.073 0.000 1.162 68 G CA 0.658 45.708 45.100 -0.083 0.000 0.777 68 G HN 0.454 nan 8.290 nan 0.000 0.539 69 I N 0.314 120.798 120.570 -0.142 0.000 2.315 69 I HA -0.080 4.090 4.170 0.000 0.000 0.248 69 I C 2.526 178.673 176.117 0.050 0.000 1.117 69 I CA 0.549 61.808 61.300 -0.069 0.000 1.404 69 I CB -1.296 36.646 38.000 -0.098 0.000 1.071 69 I HN 0.141 nan 8.210 nan 0.000 0.419 70 Y N 1.246 121.553 120.300 0.012 0.000 2.145 70 Y HA -0.150 4.400 4.550 0.000 0.000 0.286 70 Y C 3.016 178.924 175.900 0.014 0.000 1.145 70 Y CA 0.880 58.987 58.100 0.011 0.000 1.148 70 Y CB -1.488 36.978 38.460 0.010 0.000 0.981 70 Y HN 0.093 nan 8.280 nan 0.000 0.507 71 S N -0.032 115.768 115.700 0.168 0.000 2.382 71 S HA -0.146 4.324 4.470 0.000 0.000 0.228 71 S C 2.101 176.747 174.600 0.076 0.000 1.027 71 S CA 1.123 59.384 58.200 0.101 0.000 0.991 71 S CB -0.664 62.576 63.200 0.068 0.000 0.823 71 S HN 0.343 nan 8.310 nan 0.000 0.469 72 L N 1.725 122.987 121.223 0.065 0.000 2.046 72 L HA -0.026 4.314 4.340 0.000 0.000 0.208 72 L C 2.114 179.026 176.870 0.070 0.000 1.077 72 L CA 1.597 56.471 54.840 0.057 0.000 0.747 72 L CB -0.701 41.384 42.059 0.043 0.000 0.896 72 L HN 0.126 nan 8.230 nan 0.000 0.432 73 V N -0.342 119.623 119.914 0.084 0.000 2.358 73 V HA -0.255 3.865 4.120 0.000 0.000 0.246 73 V C 2.512 178.644 176.094 0.064 0.000 1.047 73 V CA 1.437 63.784 62.300 0.079 0.000 1.035 73 V CB -0.526 31.353 31.823 0.094 0.000 0.658 73 V HN 0.364 nan 8.190 nan 0.000 0.452 74 I N 0.597 121.206 120.570 0.065 0.000 2.252 74 I HA -0.182 3.988 4.170 0.000 0.000 0.245 74 I C 2.658 178.800 176.117 0.041 0.000 1.102 74 I CA 1.904 63.231 61.300 0.045 0.000 1.385 74 I CB -1.533 36.498 38.000 0.051 0.000 1.064 74 I HN 0.309 nan 8.210 nan 0.000 0.414 75 A N 0.626 123.475 122.820 0.048 0.000 1.930 75 A HA -0.120 4.200 4.320 0.000 0.000 0.217 75 A C 2.354 179.961 177.584 0.038 0.000 1.175 75 A CA 1.120 53.179 52.037 0.038 0.000 0.627 75 A CB -0.709 18.314 19.000 0.038 0.000 0.815 75 A HN 0.401 nan 8.150 nan 0.000 0.443 76 L N -0.784 120.484 121.223 0.074 0.000 2.217 76 L HA -0.053 4.287 4.340 0.000 0.000 0.211 76 L C 2.302 179.247 176.870 0.124 0.000 1.107 76 L CA 0.576 55.501 54.840 0.142 0.000 0.783 76 L CB -0.344 41.817 42.059 0.169 0.000 0.919 76 L HN 0.366 nan 8.230 nan 0.000 0.442 77 I N -0.343 120.263 120.570 0.060 0.000 2.233 77 I HA -0.285 3.885 4.170 0.000 0.000 0.243 77 I C 2.315 178.426 176.117 -0.010 0.000 1.093 77 I CA 1.246 62.560 61.300 0.023 0.000 1.380 77 I CB -0.091 37.900 38.000 -0.015 0.000 1.067 77 I HN 0.183 nan 8.210 nan 0.000 0.413 78 L N 0.079 121.294 121.223 -0.013 0.000 2.131 78 L HA -0.204 4.136 4.340 0.000 0.000 0.210 78 L C 2.320 179.161 176.870 -0.047 0.000 1.092 78 L CA 1.164 55.996 54.840 -0.014 0.000 0.759 78 L CB -0.321 41.755 42.059 0.028 0.000 0.903 78 L HN 0.294 nan 8.230 nan 0.000 0.435 79 L N -2.476 118.682 121.223 -0.110 0.000 2.202 79 L HA -0.089 4.251 4.340 0.000 0.000 0.205 79 L C 1.603 178.250 176.870 -0.372 0.000 1.083 79 L CA 1.116 55.772 54.840 -0.306 0.000 0.790 79 L CB -0.151 41.587 42.059 -0.535 0.000 0.942 79 L HN 0.237 nan 8.230 nan 0.000 0.452 80 Y N -1.320 118.981 120.300 0.001 0.000 2.432 80 Y HA 0.403 4.953 4.550 -0.000 0.000 0.252 80 Y C 1.058 176.952 175.900 -0.011 0.000 1.097 80 Y CA -0.044 58.055 58.100 -0.002 0.000 1.250 80 Y CB 0.861 39.320 38.460 -0.001 0.000 1.245 80 Y HN -0.003 nan 8.280 nan 0.000 0.522 81 A N 0.477 123.360 122.820 0.104 0.000 3.045 81 A HA 0.145 4.465 4.320 0.000 0.000 0.244 81 A C -0.650 176.920 177.584 -0.023 0.000 0.917 81 A CA -0.512 51.549 52.037 0.041 0.000 1.075 81 A CB -0.365 18.656 19.000 0.034 0.000 1.202 81 A HN 0.196 nan 8.150 nan 0.000 0.486 82 N N 1.737 120.421 118.700 -0.026 0.000 2.440 82 N HA 0.074 4.814 4.740 0.000 0.000 0.265 82 N C -1.756 173.676 175.510 -0.130 0.000 1.239 82 N CA -0.429 52.576 53.050 -0.075 0.000 0.909 82 N CB 1.266 39.749 38.487 -0.006 0.000 1.066 82 N HN 0.156 nan 8.380 nan 0.000 0.474 83 P HA 0.112 nan 4.420 nan 0.000 0.251 83 P C 0.594 177.725 177.300 -0.281 0.000 1.223 83 P CA 0.526 63.433 63.100 -0.320 0.000 0.796 83 P CB 0.096 31.530 31.700 -0.443 0.000 1.068 84 F N 0.160 120.116 119.950 0.009 0.000 2.317 84 F HA -0.077 4.450 4.527 -0.000 0.000 0.293 84 F C 2.382 178.189 175.800 0.011 0.000 1.085 84 F CA 0.455 58.461 58.000 0.009 0.000 1.390 84 F CB -0.921 38.084 39.000 0.008 0.000 1.077 84 F HN -0.278 nan 8.300 nan 0.000 0.517 85 V N -1.301 118.716 119.914 0.171 0.000 2.469 85 V HA -0.137 3.983 4.120 0.000 0.000 0.251 85 V C 2.161 178.300 176.094 0.075 0.000 1.064 85 V CA 2.088 64.452 62.300 0.108 0.000 1.066 85 V CB -1.763 30.105 31.823 0.074 0.000 0.667 85 V HN 0.330 nan 8.190 nan 0.000 0.461 86 G N 0.046 108.880 108.800 0.057 0.000 2.511 86 G HA2 0.019 3.979 3.960 0.000 0.000 0.217 86 G HA3 0.019 3.979 3.960 0.000 0.000 0.217 86 G C 1.467 176.395 174.900 0.046 0.000 1.133 86 G CA 0.649 45.772 45.100 0.039 0.000 0.792 86 G HN 0.544 nan 8.290 nan 0.000 0.539 87 L N 0.213 121.478 121.223 0.071 0.000 2.492 87 L HA 0.265 4.605 4.340 0.000 0.000 0.223 87 L C 0.686 177.594 176.870 0.063 0.000 1.132 87 L CA -0.159 54.725 54.840 0.073 0.000 0.850 87 L CB -0.159 41.968 42.059 0.112 0.000 0.966 87 L HN 0.080 nan 8.230 nan 0.000 0.454 88 L N 1.213 122.476 121.223 0.066 0.000 2.369 88 L HA 0.281 4.621 4.340 0.000 0.000 0.279 88 L C 1.163 178.054 176.870 0.036 0.000 1.108 88 L CA 0.046 54.916 54.840 0.050 0.000 0.852 88 L CB -0.241 41.851 42.059 0.056 0.000 1.169 88 L HN 0.257 nan 8.230 nan 0.000 0.452 89 G N 0.000 108.815 108.800 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 45.111 45.100 0.019 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925