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 1yce_1_i 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 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.523 32.600 -0.129 0.000 1.302 2 D N 2.096 122.568 120.400 0.120 0.000 2.387 2 D HA 0.205 4.845 4.640 0.000 0.000 0.251 2 D C 0.404 176.768 176.300 0.106 0.000 1.141 2 D CA -0.438 53.623 54.000 0.101 0.000 0.987 2 D CB 1.150 42.005 40.800 0.093 0.000 1.116 2 D HN 0.775 nan 8.370 nan 0.000 0.491 3 M N 0.831 120.476 119.600 0.074 0.000 2.156 3 M HA -0.029 4.451 4.480 0.000 0.000 0.264 3 M C 1.775 178.126 176.300 0.085 0.000 1.067 3 M CA 0.935 56.274 55.300 0.064 0.000 1.131 3 M CB -0.895 31.732 32.600 0.044 0.000 1.368 3 M HN 0.502 nan 8.290 nan 0.000 0.416 4 L N -0.365 120.908 121.223 0.083 0.000 2.079 4 L HA -0.166 4.174 4.340 0.000 0.000 0.210 4 L C 2.168 179.121 176.870 0.139 0.000 1.081 4 L CA 1.896 56.783 54.840 0.078 0.000 0.752 4 L CB -1.060 41.023 42.059 0.039 0.000 0.896 4 L HN 0.469 nan 8.230 nan 0.000 0.433 5 F N -0.702 119.247 119.950 -0.001 0.000 2.171 5 F HA -0.228 4.299 4.527 0.000 0.000 0.300 5 F C 2.218 178.014 175.800 -0.006 0.000 1.090 5 F CA 0.815 58.812 58.000 -0.004 0.000 1.293 5 F CB 0.058 39.055 39.000 -0.006 0.000 1.013 5 F HN 0.239 nan 8.300 nan 0.000 0.486 6 A N 0.538 123.482 122.820 0.207 0.000 1.854 6 A HA -0.159 4.161 4.320 0.000 0.000 0.214 6 A C 2.099 179.729 177.584 0.077 0.000 1.192 6 A CA 1.499 53.574 52.037 0.063 0.000 0.611 6 A CB -0.628 18.386 19.000 0.023 0.000 0.832 6 A HN 0.326 nan 8.150 nan 0.000 0.442 7 K N -0.614 119.837 120.400 0.085 0.000 2.020 7 K HA -0.149 4.172 4.320 0.000 0.000 0.212 7 K C 2.102 178.752 176.600 0.082 0.000 1.050 7 K CA 1.951 58.282 56.287 0.074 0.000 0.929 7 K CB -0.746 31.791 32.500 0.063 0.000 0.714 7 K HN 0.468 nan 8.250 nan 0.000 0.443 8 T N 1.233 115.851 114.554 0.106 0.000 2.685 8 T HA -0.166 4.184 4.350 0.000 0.000 0.268 8 T C 2.012 176.775 174.700 0.104 0.000 1.034 8 T CA 1.829 63.988 62.100 0.098 0.000 1.149 8 T CB -0.384 68.540 68.868 0.094 0.000 0.860 8 T HN 0.297 nan 8.240 nan 0.000 0.449 9 V N -0.353 119.639 119.914 0.130 0.000 2.535 9 V HA 0.027 4.147 4.120 0.000 0.000 0.246 9 V C 2.333 178.438 176.094 0.019 0.000 1.045 9 V CA 0.891 63.240 62.300 0.081 0.000 1.058 9 V CB -0.871 30.996 31.823 0.073 0.000 0.689 9 V HN 0.293 nan 8.190 nan 0.000 0.461 10 V N 0.580 120.498 119.914 0.007 0.000 2.282 10 V HA -0.259 3.861 4.120 0.000 0.000 0.249 10 V C 2.669 178.797 176.094 0.056 0.000 1.057 10 V CA 2.892 65.187 62.300 -0.007 0.000 1.032 10 V CB -0.446 31.389 31.823 0.020 0.000 0.645 10 V HN 0.581 nan 8.190 nan 0.000 0.447 11 L N -0.655 120.607 121.223 0.065 0.000 2.109 11 L HA -0.080 4.260 4.340 0.000 0.000 0.207 11 L C 2.686 179.581 176.870 0.041 0.000 1.086 11 L CA 1.360 56.236 54.840 0.060 0.000 0.760 11 L CB -0.840 41.245 42.059 0.044 0.000 0.910 11 L HN 0.378 nan 8.230 nan 0.000 0.437 12 A N 0.362 123.203 122.820 0.034 0.000 1.902 12 A HA -0.160 4.160 4.320 0.000 0.000 0.217 12 A C 2.553 180.150 177.584 0.022 0.000 1.181 12 A CA 1.714 53.766 52.037 0.025 0.000 0.623 12 A CB -0.641 18.375 19.000 0.028 0.000 0.818 12 A HN 0.384 nan 8.150 nan 0.000 0.443 13 A N -0.390 122.439 122.820 0.015 0.000 1.933 13 A HA -0.076 4.244 4.320 0.000 0.000 0.218 13 A C 2.433 180.041 177.584 0.041 0.000 1.175 13 A CA 2.121 54.163 52.037 0.007 0.000 0.628 13 A CB -0.831 18.146 19.000 -0.038 0.000 0.814 13 A HN 0.477 nan 8.150 nan 0.000 0.444 14 S N 0.143 115.888 115.700 0.075 0.000 2.368 14 S HA -0.029 4.441 4.470 0.000 0.000 0.224 14 S C 2.328 176.962 174.600 0.058 0.000 1.029 14 S CA 1.106 59.374 58.200 0.113 0.000 0.988 14 S CB -0.591 62.700 63.200 0.152 0.000 0.838 14 S HN 0.836 nan 8.310 nan 0.000 0.462 15 A N 1.271 124.110 122.820 0.032 0.000 1.958 15 A HA -0.130 4.190 4.320 0.000 0.000 0.221 15 A C 2.332 179.927 177.584 0.018 0.000 1.178 15 A CA 1.952 53.996 52.037 0.013 0.000 0.642 15 A CB -0.951 18.051 19.000 0.004 0.000 0.816 15 A HN 0.365 nan 8.150 nan 0.000 0.453 16 V N -0.551 119.377 119.914 0.023 0.000 2.273 16 V HA -0.060 4.060 4.120 0.000 0.000 0.242 16 V C 2.880 178.991 176.094 0.028 0.000 1.035 16 V CA 1.650 63.962 62.300 0.021 0.000 1.013 16 V CB -1.661 30.172 31.823 0.016 0.000 0.652 16 V HN 0.597 nan 8.190 nan 0.000 0.452 17 G N 0.270 109.093 108.800 0.039 0.000 2.624 17 G HA2 -0.374 3.586 3.960 0.000 0.000 0.221 17 G HA3 -0.374 3.586 3.960 0.000 0.000 0.221 17 G C 1.764 176.692 174.900 0.047 0.000 1.169 17 G CA 1.745 46.876 45.100 0.051 0.000 0.771 17 G HN 0.645 nan 8.290 nan 0.000 0.598 18 A N 0.657 123.503 122.820 0.044 0.000 1.883 18 A HA 0.128 4.448 4.320 0.000 0.000 0.217 18 A C 2.778 180.380 177.584 0.030 0.000 1.186 18 A CA 2.333 54.391 52.037 0.036 0.000 0.624 18 A CB -1.175 17.840 19.000 0.024 0.000 0.822 18 A HN 0.729 nan 8.150 nan 0.000 0.444 19 G N -1.323 107.491 108.800 0.024 0.000 2.418 19 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 19 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 19 G C 1.564 176.478 174.900 0.024 0.000 1.158 19 G CA 1.632 46.745 45.100 0.021 0.000 0.771 19 G HN 0.438 nan 8.290 nan 0.000 0.545 20 T N 1.735 116.304 114.554 0.025 0.000 2.746 20 T HA 0.004 4.354 4.350 0.000 0.000 0.267 20 T C 2.805 177.523 174.700 0.030 0.000 1.039 20 T CA 1.458 63.573 62.100 0.025 0.000 1.142 20 T CB -0.378 68.505 68.868 0.025 0.000 0.866 20 T HN 0.364 nan 8.240 nan 0.000 0.444 21 A N 1.701 124.543 122.820 0.036 0.000 2.024 21 A HA -0.044 4.276 4.320 0.000 0.000 0.220 21 A C 2.162 179.770 177.584 0.040 0.000 1.164 21 A CA 1.183 53.245 52.037 0.042 0.000 0.643 21 A CB -0.544 18.485 19.000 0.048 0.000 0.806 21 A HN 0.333 nan 8.150 nan 0.000 0.451 22 M N -0.242 119.379 119.600 0.034 0.000 2.630 22 M HA 0.079 4.559 4.480 0.000 0.000 0.254 22 M C 1.612 177.927 176.300 0.025 0.000 1.092 22 M CA 0.666 55.984 55.300 0.030 0.000 1.087 22 M CB -1.023 31.594 32.600 0.028 0.000 1.453 22 M HN 0.455 nan 8.290 nan 0.000 0.509 23 I N 0.037 120.622 120.570 0.024 0.000 2.700 23 I HA -0.185 3.985 4.170 0.000 0.000 0.261 23 I C 2.354 178.483 176.117 0.020 0.000 1.219 23 I CA 0.679 61.991 61.300 0.020 0.000 1.463 23 I CB -0.742 37.270 38.000 0.019 0.000 1.092 23 I HN 0.180 nan 8.210 nan 0.000 0.452 24 A N 1.266 124.102 122.820 0.026 0.000 2.125 24 A HA -0.062 4.258 4.320 0.000 0.000 0.219 24 A C 2.303 179.897 177.584 0.016 0.000 1.156 24 A CA 1.466 53.519 52.037 0.026 0.000 0.671 24 A CB -1.043 17.981 19.000 0.040 0.000 0.794 24 A HN 0.476 nan 8.150 nan 0.000 0.459 25 G N -0.409 108.399 108.800 0.014 0.000 2.776 25 G HA2 0.021 3.981 3.960 0.000 0.000 0.209 25 G HA3 0.021 3.981 3.960 0.000 0.000 0.209 25 G C 1.213 176.117 174.900 0.006 0.000 1.145 25 G CA 0.570 45.674 45.100 0.007 0.000 0.791 25 G HN 0.513 nan 8.290 nan 0.000 0.530 26 I N 1.021 121.596 120.570 0.009 0.000 2.394 26 I HA -0.067 4.103 4.170 0.000 0.000 0.251 26 I C 2.906 179.027 176.117 0.007 0.000 1.136 26 I CA 1.014 62.319 61.300 0.008 0.000 1.425 26 I CB -0.408 37.597 38.000 0.009 0.000 1.079 26 I HN 0.246 nan 8.210 nan 0.000 0.425 27 G N 1.985 110.788 108.800 0.005 0.000 2.464 27 G HA2 -0.135 3.825 3.960 0.000 0.000 0.214 27 G HA3 -0.135 3.825 3.960 0.000 0.000 0.214 27 G C -0.512 174.389 174.900 0.001 0.000 1.218 27 G CA 0.557 45.658 45.100 0.002 0.000 0.794 27 G HN 0.260 nan 8.290 nan 0.000 0.542 28 P HA -0.108 nan 4.420 nan 0.000 0.217 28 P C 2.073 179.376 177.300 0.005 0.000 1.151 28 P CA 1.875 64.972 63.100 -0.006 0.000 0.849 28 P CB -0.435 31.253 31.700 -0.018 0.000 0.787 29 G N -0.674 108.130 108.800 0.007 0.000 2.402 29 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 29 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 29 G C 1.610 176.524 174.900 0.024 0.000 1.162 29 G CA 0.687 45.796 45.100 0.013 0.000 0.777 29 G HN 0.161 nan 8.290 nan 0.000 0.539 30 V N 1.464 121.391 119.914 0.022 0.000 2.261 30 V HA -0.057 4.063 4.120 0.000 0.000 0.246 30 V C 3.123 179.248 176.094 0.052 0.000 1.047 30 V CA 2.166 64.484 62.300 0.030 0.000 1.015 30 V CB -1.121 30.710 31.823 0.013 0.000 0.642 30 V HN 0.423 nan 8.190 nan 0.000 0.446 31 G N -1.213 107.609 108.800 0.038 0.000 2.408 31 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 31 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 31 G C 1.467 176.427 174.900 0.099 0.000 1.150 31 G CA 0.515 45.649 45.100 0.056 0.000 0.776 31 G HN 0.569 nan 8.290 nan 0.000 0.542 32 Q N 0.046 119.882 119.800 0.061 0.000 2.378 32 Q HA 0.082 4.422 4.340 0.000 0.000 0.205 32 Q C 2.594 178.625 176.000 0.052 0.000 0.954 32 Q CA 0.600 56.434 55.803 0.050 0.000 0.901 32 Q CB 0.081 28.833 28.738 0.023 0.000 0.981 32 Q HN 0.456 nan 8.270 nan 0.000 0.483 33 G N -0.238 108.602 108.800 0.067 0.000 2.494 33 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 33 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 33 G C 1.091 176.035 174.900 0.073 0.000 1.140 33 G CA 0.060 45.192 45.100 0.054 0.000 0.801 33 G HN 0.335 nan 8.290 nan 0.000 0.536 34 Y N 1.959 122.257 120.300 -0.003 0.000 2.184 34 Y HA 0.137 4.687 4.550 0.000 0.000 0.290 34 Y C 2.885 178.783 175.900 -0.003 0.000 1.129 34 Y CA 1.291 59.390 58.100 -0.003 0.000 1.144 34 Y CB -0.347 38.112 38.460 -0.002 0.000 0.995 34 Y HN 0.226 nan 8.280 nan 0.000 0.513 35 A N 1.049 123.934 122.820 0.109 0.000 1.896 35 A HA -0.329 3.991 4.320 0.000 0.000 0.220 35 A C 2.403 179.930 177.584 -0.096 0.000 1.206 35 A CA 2.772 54.810 52.037 0.001 0.000 0.647 35 A CB -1.710 17.319 19.000 0.049 0.000 0.828 35 A HN 0.684 nan 8.150 nan 0.000 0.455 36 A N -1.172 121.612 122.820 -0.059 0.000 2.015 36 A HA 0.225 4.545 4.320 0.000 0.000 0.219 36 A C 2.314 179.843 177.584 -0.092 0.000 1.163 36 A CA 1.764 53.766 52.037 -0.059 0.000 0.646 36 A CB -1.088 17.895 19.000 -0.028 0.000 0.806 36 A HN 0.766 nan 8.150 nan 0.000 0.448 37 G N -0.198 108.516 108.800 -0.143 0.000 2.396 37 G HA2 -0.111 3.849 3.960 0.000 0.000 0.214 37 G HA3 -0.111 3.849 3.960 0.000 0.000 0.214 37 G C 1.531 176.312 174.900 -0.198 0.000 1.166 37 G CA 0.765 45.770 45.100 -0.158 0.000 0.793 37 G HN 0.335 nan 8.290 nan 0.000 0.533 38 K N 1.320 121.529 120.400 -0.320 0.000 2.113 38 K HA -0.016 4.304 4.320 0.000 0.000 0.208 38 K C 2.759 179.276 176.600 -0.138 0.000 1.047 38 K CA 1.270 57.401 56.287 -0.259 0.000 0.928 38 K CB -0.960 31.336 32.500 -0.339 0.000 0.716 38 K HN 0.275 nan 8.250 nan 0.000 0.446 39 A N 0.824 123.577 122.820 -0.111 0.000 1.877 39 A HA -0.132 4.189 4.320 0.000 0.000 0.216 39 A C 2.551 180.101 177.584 -0.056 0.000 1.186 39 A CA 1.737 53.734 52.037 -0.067 0.000 0.620 39 A CB -0.819 18.151 19.000 -0.050 0.000 0.822 39 A HN 0.049 nan 8.150 nan 0.000 0.443 40 V N 0.140 120.018 119.914 -0.060 0.000 2.252 40 V HA -0.340 3.780 4.120 0.000 0.000 0.249 40 V C 2.593 178.660 176.094 -0.045 0.000 1.056 40 V CA 2.600 64.872 62.300 -0.047 0.000 1.022 40 V CB -0.686 31.108 31.823 -0.049 0.000 0.641 40 V HN 0.788 nan 8.190 nan 0.000 0.445 41 E N -0.495 119.671 120.200 -0.057 0.000 2.085 41 E HA -0.222 4.128 4.350 0.000 0.000 0.194 41 E C 2.347 178.923 176.600 -0.039 0.000 0.994 41 E CA 1.720 58.091 56.400 -0.049 0.000 0.801 41 E CB -0.098 29.563 29.700 -0.064 0.000 0.743 41 E HN 0.599 nan 8.360 nan 0.000 0.453 42 S N -0.123 115.551 115.700 -0.042 0.000 2.357 42 S HA -0.131 4.339 4.470 0.000 0.000 0.221 42 S C 2.067 176.652 174.600 -0.024 0.000 1.031 42 S CA 1.081 59.263 58.200 -0.031 0.000 0.982 42 S CB -0.032 63.149 63.200 -0.032 0.000 0.853 42 S HN 0.449 nan 8.310 nan 0.000 0.458 43 V N 0.898 120.797 119.914 -0.025 0.000 2.970 43 V HA 0.119 4.239 4.120 0.000 0.000 0.260 43 V C 2.035 178.119 176.094 -0.018 0.000 1.100 43 V CA 1.360 63.648 62.300 -0.020 0.000 1.122 43 V CB -1.018 30.794 31.823 -0.019 0.000 0.721 43 V HN 0.374 nan 8.190 nan 0.000 0.483 44 A N 0.756 123.564 122.820 -0.020 0.000 1.877 44 A HA -0.138 4.182 4.320 0.000 0.000 0.216 44 A C 2.422 179.998 177.584 -0.014 0.000 1.186 44 A CA 1.929 53.956 52.037 -0.016 0.000 0.620 44 A CB -0.584 18.405 19.000 -0.018 0.000 0.822 44 A HN 0.562 nan 8.150 nan 0.000 0.443 45 R N -0.393 120.098 120.500 -0.015 0.000 2.073 45 R HA -0.057 4.283 4.340 0.000 0.000 0.229 45 R C 0.188 176.481 176.300 -0.010 0.000 1.120 45 R CA 1.465 57.558 56.100 -0.012 0.000 0.967 45 R CB -0.027 30.265 30.300 -0.013 0.000 0.862 45 R HN 0.825 nan 8.270 nan 0.000 0.436 46 Q N -0.984 118.810 119.800 -0.011 0.000 2.891 46 Q HA 0.289 4.629 4.340 0.000 0.000 0.242 46 Q C -2.595 173.400 176.000 -0.009 0.000 0.959 46 Q CA -1.907 53.891 55.803 -0.009 0.000 0.707 46 Q CB 1.927 30.660 28.738 -0.008 0.000 1.283 46 Q HN -0.112 nan 8.270 nan 0.000 0.480 47 P HA -0.153 nan 4.420 nan 0.000 0.226 47 P C 0.197 177.492 177.300 -0.008 0.000 1.146 47 P CA 1.054 64.148 63.100 -0.009 0.000 0.773 47 P CB 0.296 31.991 31.700 -0.008 0.000 0.772 48 E N -1.096 119.099 120.200 -0.007 0.000 2.423 48 E HA 0.340 4.690 4.350 0.000 0.000 0.198 48 E C 0.300 176.896 176.600 -0.006 0.000 1.038 48 E CA -0.277 56.120 56.400 -0.006 0.000 1.011 48 E CB 0.043 29.740 29.700 -0.005 0.000 1.118 48 E HN 0.042 nan 8.360 nan 0.000 0.451 49 A N 0.838 123.654 122.820 -0.007 0.000 2.663 49 A HA 0.135 4.455 4.320 0.000 0.000 0.273 49 A C 1.213 178.792 177.584 -0.008 0.000 0.932 49 A CA -0.437 51.596 52.037 -0.007 0.000 1.055 49 A CB 0.113 19.109 19.000 -0.006 0.000 1.206 49 A HN 0.057 nan 8.150 nan 0.000 0.485 50 K N 0.257 120.652 120.400 -0.008 0.000 2.097 50 K HA -0.077 4.243 4.320 0.000 0.000 0.205 50 K C 1.945 178.539 176.600 -0.009 0.000 1.050 50 K CA 1.565 57.846 56.287 -0.010 0.000 0.938 50 K CB -0.311 32.184 32.500 -0.010 0.000 0.718 50 K HN 0.461 nan 8.250 nan 0.000 0.442 51 G N 1.699 110.495 108.800 -0.007 0.000 2.679 51 G HA2 -0.336 3.625 3.960 0.000 0.000 0.217 51 G HA3 -0.336 3.625 3.960 0.000 0.000 0.217 51 G C 1.055 175.951 174.900 -0.006 0.000 1.267 51 G CA 1.378 46.474 45.100 -0.006 0.000 0.799 51 G HN 0.348 nan 8.290 nan 0.000 0.606 52 D N 0.444 120.841 120.400 -0.005 0.000 2.170 52 D HA -0.132 4.508 4.640 0.000 0.000 0.193 52 D C 2.522 178.818 176.300 -0.006 0.000 1.004 52 D CA 0.903 54.900 54.000 -0.005 0.000 0.860 52 D CB -0.231 40.567 40.800 -0.004 0.000 0.931 52 D HN 0.426 nan 8.370 nan 0.000 0.448 53 I N 0.189 120.754 120.570 -0.009 0.000 2.133 53 I HA -0.215 3.955 4.170 0.000 0.000 0.238 53 I C 2.467 178.576 176.117 -0.012 0.000 1.074 53 I CA 0.735 62.028 61.300 -0.012 0.000 1.342 53 I CB -0.139 37.852 38.000 -0.016 0.000 1.053 53 I HN -0.060 nan 8.210 nan 0.000 0.404 54 I N 0.443 121.006 120.570 -0.012 0.000 2.286 54 I HA -0.287 3.883 4.170 0.000 0.000 0.248 54 I C 2.768 178.880 176.117 -0.008 0.000 1.115 54 I CA 1.661 62.954 61.300 -0.011 0.000 1.392 54 I CB -0.334 37.660 38.000 -0.011 0.000 1.065 54 I HN 0.332 nan 8.210 nan 0.000 0.418 55 S N -0.190 115.506 115.700 -0.006 0.000 2.402 55 S HA -0.164 4.306 4.470 0.000 0.000 0.229 55 S C 1.988 176.586 174.600 -0.003 0.000 1.021 55 S CA 1.723 59.921 58.200 -0.005 0.000 0.974 55 S CB -0.750 62.448 63.200 -0.004 0.000 0.800 55 S HN 0.377 nan 8.310 nan 0.000 0.484 56 T N 2.400 116.952 114.554 -0.003 0.000 2.746 56 T HA -0.022 4.328 4.350 0.000 0.000 0.267 56 T C 1.730 176.430 174.700 0.000 0.000 1.039 56 T CA 1.521 63.621 62.100 -0.000 0.000 1.142 56 T CB -0.455 68.413 68.868 -0.000 0.000 0.866 56 T HN 0.438 nan 8.240 nan 0.000 0.444 57 M N 0.896 120.493 119.600 -0.004 0.000 2.073 57 M HA -0.153 4.327 4.480 0.000 0.000 0.258 57 M C 2.175 178.474 176.300 -0.002 0.000 1.070 57 M CA 1.785 57.082 55.300 -0.005 0.000 1.103 57 M CB -0.349 32.244 32.600 -0.012 0.000 1.321 57 M HN 0.101 nan 8.290 nan 0.000 0.405 58 V N 0.460 120.372 119.914 -0.004 0.000 2.548 58 V HA -0.253 3.867 4.120 0.000 0.000 0.249 58 V C 2.297 178.389 176.094 -0.003 0.000 1.055 58 V CA 1.386 63.683 62.300 -0.004 0.000 1.065 58 V CB -0.507 31.312 31.823 -0.006 0.000 0.681 58 V HN 0.558 nan 8.190 nan 0.000 0.462 59 L N 0.169 121.392 121.223 -0.001 0.000 2.027 59 L HA -0.074 4.266 4.340 0.000 0.000 0.206 59 L C 2.329 179.200 176.870 0.002 0.000 1.074 59 L CA 2.032 56.872 54.840 -0.000 0.000 0.745 59 L CB -0.720 41.340 42.059 0.002 0.000 0.898 59 L HN 0.433 nan 8.230 nan 0.000 0.433 60 G N -1.486 107.318 108.800 0.006 0.000 2.408 60 G HA2 -0.210 3.751 3.960 0.000 0.000 0.215 60 G HA3 -0.210 3.751 3.960 0.000 0.000 0.215 60 G C 1.364 176.270 174.900 0.010 0.000 1.156 60 G CA 0.189 45.296 45.100 0.012 0.000 0.793 60 G HN 0.416 nan 8.290 nan 0.000 0.535 61 Q N 0.292 120.097 119.800 0.009 0.000 2.152 61 Q HA -0.113 4.228 4.340 0.000 0.000 0.206 61 Q C 2.986 178.980 176.000 -0.010 0.000 0.985 61 Q CA 1.255 57.060 55.803 0.003 0.000 0.863 61 Q CB -0.281 28.459 28.738 0.002 0.000 0.904 61 Q HN 0.481 nan 8.270 nan 0.000 0.422 62 A N 0.392 123.205 122.820 -0.012 0.000 1.865 62 A HA -0.192 4.128 4.320 0.000 0.000 0.217 62 A C 2.344 179.909 177.584 -0.032 0.000 1.191 62 A CA 1.745 53.768 52.037 -0.022 0.000 0.623 62 A CB -0.953 18.037 19.000 -0.016 0.000 0.826 62 A HN 0.230 nan 8.150 nan 0.000 0.444 63 V N -0.172 119.730 119.914 -0.020 0.000 2.287 63 V HA -0.280 3.840 4.120 0.000 0.000 0.248 63 V C 3.001 179.074 176.094 -0.036 0.000 1.053 63 V CA 2.125 64.412 62.300 -0.022 0.000 1.027 63 V CB -1.234 30.587 31.823 -0.004 0.000 0.646 63 V HN 0.638 nan 8.190 nan 0.000 0.447 64 A N -0.523 122.283 122.820 -0.024 0.000 2.067 64 A HA -0.186 4.134 4.320 0.000 0.000 0.219 64 A C 2.111 179.663 177.584 -0.052 0.000 1.158 64 A CA 1.564 53.585 52.037 -0.028 0.000 0.661 64 A CB -0.455 18.543 19.000 -0.004 0.000 0.801 64 A HN 0.541 nan 8.150 nan 0.000 0.452 65 E N 0.831 120.993 120.200 -0.062 0.000 2.204 65 E HA -0.164 4.186 4.350 0.000 0.000 0.195 65 E C 2.187 178.687 176.600 -0.166 0.000 0.990 65 E CA 1.466 57.814 56.400 -0.087 0.000 0.821 65 E CB -0.317 29.339 29.700 -0.074 0.000 0.750 65 E HN 0.719 nan 8.360 nan 0.000 0.477 66 S N -0.695 114.871 115.700 -0.223 0.000 2.353 66 S HA -0.254 4.216 4.470 0.000 0.000 0.222 66 S C 2.264 176.385 174.600 -0.797 0.000 1.035 66 S CA 2.265 60.189 58.200 -0.460 0.000 1.025 66 S CB -1.467 61.498 63.200 -0.393 0.000 0.902 66 S HN 0.462 nan 8.310 nan 0.000 0.440 67 T N -0.961 113.283 114.554 -0.517 0.000 2.897 67 T HA 0.041 4.391 4.350 0.000 0.000 0.271 67 T C 1.948 176.578 174.700 -0.117 0.000 1.084 67 T CA 1.451 63.405 62.100 -0.244 0.000 1.123 67 T CB -1.411 67.471 68.868 0.023 0.000 0.865 67 T HN 0.555 nan 8.240 nan 0.000 0.496 68 G N 1.505 110.228 108.800 -0.128 0.000 2.422 68 G HA2 -0.028 3.932 3.960 0.000 0.000 0.218 68 G HA3 -0.028 3.932 3.960 0.000 0.000 0.218 68 G C 1.531 176.400 174.900 -0.052 0.000 1.146 68 G CA 0.737 45.800 45.100 -0.062 0.000 0.769 68 G HN 0.539 nan 8.290 nan 0.000 0.547 69 I N -0.372 120.126 120.570 -0.121 0.000 2.406 69 I HA -0.022 4.148 4.170 0.000 0.000 0.249 69 I C 2.401 178.536 176.117 0.030 0.000 1.122 69 I CA 0.642 61.899 61.300 -0.072 0.000 1.431 69 I CB -0.751 37.172 38.000 -0.128 0.000 1.087 69 I HN 0.103 nan 8.210 nan 0.000 0.424 70 Y N 1.610 121.916 120.300 0.009 0.000 2.114 70 Y HA -0.209 4.341 4.550 0.000 0.000 0.282 70 Y C 3.083 178.990 175.900 0.012 0.000 1.165 70 Y CA 0.942 59.047 58.100 0.009 0.000 1.148 70 Y CB -1.430 37.035 38.460 0.008 0.000 0.972 70 Y HN 0.088 nan 8.280 nan 0.000 0.504 71 S N 0.007 115.813 115.700 0.177 0.000 2.353 71 S HA -0.182 4.288 4.470 0.000 0.000 0.222 71 S C 2.135 176.782 174.600 0.079 0.000 1.035 71 S CA 1.338 59.601 58.200 0.104 0.000 1.025 71 S CB -0.819 62.425 63.200 0.074 0.000 0.902 71 S HN 0.384 nan 8.310 nan 0.000 0.440 72 L N 1.758 123.020 121.223 0.065 0.000 2.079 72 L HA -0.064 4.276 4.340 0.000 0.000 0.210 72 L C 2.051 178.960 176.870 0.065 0.000 1.081 72 L CA 1.558 56.431 54.840 0.055 0.000 0.752 72 L CB -0.541 41.540 42.059 0.037 0.000 0.896 72 L HN 0.140 nan 8.230 nan 0.000 0.433 73 V N -0.652 119.308 119.914 0.077 0.000 2.379 73 V HA -0.228 3.892 4.120 0.000 0.000 0.245 73 V C 2.418 178.548 176.094 0.060 0.000 1.044 73 V CA 1.921 64.265 62.300 0.072 0.000 1.036 73 V CB -0.323 31.554 31.823 0.089 0.000 0.664 73 V HN 0.395 nan 8.190 nan 0.000 0.453 74 I N 0.418 121.025 120.570 0.062 0.000 2.252 74 I HA -0.195 3.975 4.170 0.000 0.000 0.245 74 I C 2.614 178.755 176.117 0.040 0.000 1.102 74 I CA 1.448 62.773 61.300 0.041 0.000 1.385 74 I CB -0.479 37.546 38.000 0.042 0.000 1.064 74 I HN 0.246 nan 8.210 nan 0.000 0.414 75 A N 0.417 123.267 122.820 0.050 0.000 1.940 75 A HA -0.198 4.122 4.320 0.000 0.000 0.219 75 A C 2.302 179.919 177.584 0.056 0.000 1.176 75 A CA 1.579 53.645 52.037 0.047 0.000 0.631 75 A CB -0.861 18.168 19.000 0.049 0.000 0.814 75 A HN 0.408 nan 8.150 nan 0.000 0.446 76 L N -0.896 120.377 121.223 0.084 0.000 2.072 76 L HA -0.119 4.221 4.340 0.000 0.000 0.205 76 L C 2.486 179.441 176.870 0.141 0.000 1.079 76 L CA 0.945 55.876 54.840 0.152 0.000 0.752 76 L CB -0.401 41.742 42.059 0.140 0.000 0.906 76 L HN 0.392 nan 8.230 nan 0.000 0.436 77 I N -0.135 120.477 120.570 0.069 0.000 2.099 77 I HA -0.365 3.805 4.170 0.000 0.000 0.239 77 I C 2.427 178.541 176.117 -0.005 0.000 1.066 77 I CA 1.536 62.852 61.300 0.026 0.000 1.324 77 I CB -0.294 37.695 38.000 -0.018 0.000 1.037 77 I HN 0.197 nan 8.210 nan 0.000 0.401 78 L N 0.088 121.301 121.223 -0.017 0.000 2.129 78 L HA -0.263 4.077 4.340 0.000 0.000 0.212 78 L C 2.420 179.269 176.870 -0.035 0.000 1.087 78 L CA 1.264 56.093 54.840 -0.019 0.000 0.757 78 L CB -0.475 41.596 42.059 0.021 0.000 0.896 78 L HN 0.346 nan 8.230 nan 0.000 0.434 79 L N -2.409 118.774 121.223 -0.067 0.000 2.127 79 L HA -0.125 4.215 4.340 0.000 0.000 0.203 79 L C 1.880 178.545 176.870 -0.340 0.000 1.080 79 L CA 1.445 56.141 54.840 -0.240 0.000 0.768 79 L CB -0.269 41.565 42.059 -0.376 0.000 0.924 79 L HN 0.262 nan 8.230 nan 0.000 0.444 80 Y N -1.149 119.151 120.300 -0.001 0.000 2.452 80 Y HA 0.381 4.931 4.550 0.000 0.000 0.262 80 Y C 0.858 176.752 175.900 -0.011 0.000 1.089 80 Y CA -0.102 57.996 58.100 -0.003 0.000 1.262 80 Y CB 0.861 39.319 38.460 -0.002 0.000 1.236 80 Y HN -0.013 nan 8.280 nan 0.000 0.512 81 A N 1.095 123.981 122.820 0.110 0.000 3.082 81 A HA 0.235 4.555 4.320 0.000 0.000 0.328 81 A C -1.119 176.454 177.584 -0.019 0.000 1.089 81 A CA -0.578 51.484 52.037 0.042 0.000 0.802 81 A CB -0.233 18.786 19.000 0.031 0.000 1.138 81 A HN 0.178 nan 8.150 nan 0.000 0.474 82 N N 3.156 121.840 118.700 -0.027 0.000 2.408 82 N HA 0.222 4.962 4.740 0.000 0.000 0.257 82 N C -1.734 173.701 175.510 -0.126 0.000 1.064 82 N CA -1.317 51.688 53.050 -0.074 0.000 0.952 82 N CB 1.613 40.089 38.487 -0.020 0.000 1.093 82 N HN 0.295 nan 8.380 nan 0.000 0.490 83 P HA 0.051 nan 4.420 nan 0.000 0.240 83 P C 0.837 177.989 177.300 -0.246 0.000 1.190 83 P CA 0.579 63.497 63.100 -0.304 0.000 0.781 83 P CB 0.069 31.510 31.700 -0.432 0.000 0.931 84 F N 0.592 120.544 119.950 0.004 0.000 2.335 84 F HA -0.077 4.450 4.527 0.000 0.000 0.296 84 F C 2.450 178.252 175.800 0.003 0.000 1.091 84 F CA 0.551 58.552 58.000 0.001 0.000 1.399 84 F CB -0.816 38.184 39.000 -0.000 0.000 1.067 84 F HN -0.263 nan 8.300 nan 0.000 0.520 85 V N -1.729 118.282 119.914 0.161 0.000 2.626 85 V HA -0.012 4.108 4.120 0.000 0.000 0.252 85 V C 2.120 178.258 176.094 0.072 0.000 1.067 85 V CA 1.887 64.251 62.300 0.106 0.000 1.081 85 V CB -1.586 30.281 31.823 0.074 0.000 0.686 85 V HN 0.293 nan 8.190 nan 0.000 0.468 86 G N 0.292 109.126 108.800 0.056 0.000 2.572 86 G HA2 0.016 3.976 3.960 0.000 0.000 0.216 86 G HA3 0.016 3.976 3.960 0.000 0.000 0.216 86 G C 1.389 176.317 174.900 0.047 0.000 1.133 86 G CA 0.528 45.652 45.100 0.040 0.000 0.791 86 G HN 0.552 nan 8.290 nan 0.000 0.538 87 L N 0.181 121.447 121.223 0.071 0.000 2.610 87 L HA 0.287 4.628 4.340 0.000 0.000 0.232 87 L C 0.582 177.483 176.870 0.051 0.000 1.149 87 L CA -0.166 54.715 54.840 0.069 0.000 0.872 87 L CB -0.214 41.910 42.059 0.108 0.000 0.992 87 L HN 0.102 nan 8.230 nan 0.000 0.447 88 L N -0.253 120.999 121.223 0.048 0.000 2.357 88 L HA 0.720 5.060 4.340 0.000 0.000 0.273 88 L C 0.495 177.379 176.870 0.024 0.000 1.080 88 L CA -0.274 54.586 54.840 0.033 0.000 0.803 88 L CB 1.399 43.480 42.059 0.037 0.000 1.174 88 L HN 0.042 nan 8.230 nan 0.000 0.443 89 G N 0.000 108.809 108.800 0.014 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 45.107 45.100 0.011 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925