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_m 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.081 0.000 0.988 1 M CB 0.000 32.533 32.600 -0.112 0.000 1.302 2 D N 1.437 121.860 120.400 0.039 0.000 2.383 2 D HA 0.218 4.858 4.640 -0.000 0.000 0.248 2 D C 0.488 176.841 176.300 0.087 0.000 1.170 2 D CA -0.493 53.545 54.000 0.063 0.000 0.977 2 D CB 1.183 42.030 40.800 0.077 0.000 1.120 2 D HN 0.700 nan 8.370 nan 0.000 0.481 3 M N 0.313 119.954 119.600 0.069 0.000 2.288 3 M HA -0.033 4.447 4.480 -0.000 0.000 0.266 3 M C 1.670 178.017 176.300 0.079 0.000 1.072 3 M CA 0.720 56.059 55.300 0.065 0.000 1.132 3 M CB -0.457 32.170 32.600 0.045 0.000 1.386 3 M HN 0.446 nan 8.290 nan 0.000 0.432 4 L N -0.552 120.718 121.223 0.077 0.000 2.046 4 L HA -0.103 4.236 4.340 -0.000 0.000 0.208 4 L C 2.078 178.994 176.870 0.076 0.000 1.077 4 L CA 1.913 56.786 54.840 0.055 0.000 0.747 4 L CB -1.019 41.057 42.059 0.029 0.000 0.896 4 L HN 0.419 nan 8.230 nan 0.000 0.432 5 F N -0.524 119.425 119.950 -0.003 0.000 2.171 5 F HA -0.222 4.305 4.527 -0.000 0.000 0.300 5 F C 2.316 178.111 175.800 -0.009 0.000 1.090 5 F CA 1.144 59.140 58.000 -0.006 0.000 1.293 5 F CB -0.065 38.931 39.000 -0.007 0.000 1.013 5 F HN 0.192 nan 8.300 nan 0.000 0.486 6 A N 0.028 122.994 122.820 0.244 0.000 1.898 6 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 6 A C 2.130 179.774 177.584 0.100 0.000 1.181 6 A CA 1.697 53.819 52.037 0.141 0.000 0.620 6 A CB -0.560 18.488 19.000 0.080 0.000 0.819 6 A HN 0.363 nan 8.150 nan 0.000 0.442 7 K N -0.959 119.489 120.400 0.079 0.000 2.057 7 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 7 K C 2.133 178.754 176.600 0.036 0.000 1.049 7 K CA 1.722 58.040 56.287 0.053 0.000 0.931 7 K CB -0.391 32.133 32.500 0.040 0.000 0.714 7 K HN 0.447 nan 8.250 nan 0.000 0.440 8 T N 0.945 115.510 114.554 0.019 0.000 2.746 8 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 8 T C 1.892 176.588 174.700 -0.006 0.000 1.039 8 T CA 1.550 63.633 62.100 -0.027 0.000 1.142 8 T CB -0.163 68.631 68.868 -0.124 0.000 0.866 8 T HN 0.193 nan 8.240 nan 0.000 0.444 9 V N 0.354 120.297 119.914 0.048 0.000 2.871 9 V HA 0.054 4.174 4.120 -0.000 0.000 0.256 9 V C 2.185 178.280 176.094 0.001 0.000 1.082 9 V CA 1.063 63.393 62.300 0.050 0.000 1.105 9 V CB -0.437 31.465 31.823 0.131 0.000 0.713 9 V HN 0.314 nan 8.190 nan 0.000 0.473 10 V N 0.022 119.935 119.914 -0.002 0.000 2.488 10 V HA -0.037 4.082 4.120 -0.000 0.000 0.246 10 V C 2.347 178.440 176.094 -0.003 0.000 1.046 10 V CA 2.093 64.365 62.300 -0.047 0.000 1.053 10 V CB -0.026 31.784 31.823 -0.022 0.000 0.679 10 V HN 0.582 nan 8.190 nan 0.000 0.458 11 L N -0.130 121.107 121.223 0.024 0.000 2.109 11 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 11 L C 2.728 179.599 176.870 0.002 0.000 1.086 11 L CA 1.381 56.236 54.840 0.024 0.000 0.760 11 L CB -0.932 41.135 42.059 0.014 0.000 0.910 11 L HN 0.351 nan 8.230 nan 0.000 0.437 12 A N 0.411 123.225 122.820 -0.010 0.000 1.978 12 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 12 A C 2.528 180.104 177.584 -0.014 0.000 1.170 12 A CA 1.807 53.834 52.037 -0.016 0.000 0.636 12 A CB -0.538 18.450 19.000 -0.020 0.000 0.810 12 A HN 0.406 nan 8.150 nan 0.000 0.448 13 A N -0.784 122.022 122.820 -0.023 0.000 1.897 13 A HA 0.015 4.335 4.320 -0.000 0.000 0.215 13 A C 2.417 179.998 177.584 -0.004 0.000 1.181 13 A CA 1.757 53.774 52.037 -0.034 0.000 0.620 13 A CB -0.867 18.080 19.000 -0.088 0.000 0.821 13 A HN 0.430 nan 8.150 nan 0.000 0.443 14 S N 0.237 115.954 115.700 0.028 0.000 2.368 14 S HA -0.205 4.265 4.470 -0.000 0.000 0.226 14 S C 2.333 176.955 174.600 0.036 0.000 1.044 14 S CA 1.548 59.798 58.200 0.084 0.000 1.062 14 S CB -0.641 62.636 63.200 0.129 0.000 0.931 14 S HN 0.842 nan 8.310 nan 0.000 0.440 15 A N 0.936 123.761 122.820 0.008 0.000 1.892 15 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 15 A C 2.372 179.956 177.584 0.000 0.000 1.188 15 A CA 2.015 54.048 52.037 -0.007 0.000 0.631 15 A CB -1.005 17.985 19.000 -0.018 0.000 0.822 15 A HN 0.374 nan 8.150 nan 0.000 0.447 16 V N -0.413 119.503 119.914 0.003 0.000 2.453 16 V HA -0.106 4.014 4.120 -0.000 0.000 0.247 16 V C 2.771 178.873 176.094 0.013 0.000 1.048 16 V CA 1.767 64.069 62.300 0.004 0.000 1.049 16 V CB -1.259 30.563 31.823 -0.001 0.000 0.672 16 V HN 0.636 nan 8.190 nan 0.000 0.457 17 G N -0.405 108.408 108.800 0.023 0.000 2.422 17 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 17 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 17 G C 1.724 176.648 174.900 0.040 0.000 1.140 17 G CA 1.026 46.149 45.100 0.038 0.000 0.775 17 G HN 0.584 nan 8.290 nan 0.000 0.545 18 A N 0.840 123.680 122.820 0.033 0.000 1.872 18 A HA 0.247 4.567 4.320 -0.000 0.000 0.214 18 A C 2.698 180.296 177.584 0.023 0.000 1.187 18 A CA 1.896 53.950 52.037 0.028 0.000 0.614 18 A CB -0.987 18.020 19.000 0.012 0.000 0.826 18 A HN 0.469 nan 8.150 nan 0.000 0.442 19 G N -1.328 107.481 108.800 0.015 0.000 2.422 19 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.218 19 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.218 19 G C 1.491 176.401 174.900 0.016 0.000 1.140 19 G CA 1.586 46.694 45.100 0.013 0.000 0.775 19 G HN 0.424 nan 8.290 nan 0.000 0.545 20 T N 1.269 115.834 114.554 0.019 0.000 2.904 20 T HA 0.135 4.485 4.350 -0.000 0.000 0.267 20 T C 2.752 177.466 174.700 0.025 0.000 1.059 20 T CA 1.139 63.250 62.100 0.019 0.000 1.137 20 T CB -0.161 68.719 68.868 0.019 0.000 0.879 20 T HN 0.345 nan 8.240 nan 0.000 0.467 21 A N 1.480 124.318 122.820 0.031 0.000 2.014 21 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 21 A C 2.127 179.733 177.584 0.036 0.000 1.163 21 A CA 0.909 52.969 52.037 0.038 0.000 0.652 21 A CB -0.410 18.618 19.000 0.047 0.000 0.808 21 A HN 0.330 nan 8.150 nan 0.000 0.449 22 M N -0.388 119.230 119.600 0.030 0.000 2.619 22 M HA 0.117 4.597 4.480 -0.000 0.000 0.251 22 M C 1.568 177.880 176.300 0.020 0.000 1.106 22 M CA 0.667 55.983 55.300 0.025 0.000 1.086 22 M CB -0.964 31.649 32.600 0.022 0.000 1.465 22 M HN 0.404 nan 8.290 nan 0.000 0.506 23 I N 0.509 121.090 120.570 0.019 0.000 2.657 23 I HA -0.236 3.934 4.170 -0.000 0.000 0.261 23 I C 2.457 178.583 176.117 0.016 0.000 1.212 23 I CA 0.746 62.056 61.300 0.016 0.000 1.453 23 I CB -0.477 37.532 38.000 0.015 0.000 1.092 23 I HN 0.218 nan 8.210 nan 0.000 0.452 24 A N 0.933 123.765 122.820 0.021 0.000 2.019 24 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 24 A C 2.418 180.008 177.584 0.010 0.000 1.164 24 A CA 1.531 53.580 52.037 0.020 0.000 0.644 24 A CB -1.195 17.824 19.000 0.031 0.000 0.805 24 A HN 0.455 nan 8.150 nan 0.000 0.449 25 G N -0.001 108.804 108.800 0.008 0.000 2.527 25 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 25 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 25 G C 1.346 176.247 174.900 0.002 0.000 1.117 25 G CA 0.971 46.072 45.100 0.002 0.000 0.759 25 G HN 0.532 nan 8.290 nan 0.000 0.556 26 I N 1.135 121.707 120.570 0.004 0.000 2.179 26 I HA -0.120 4.050 4.170 -0.000 0.000 0.242 26 I C 3.097 179.215 176.117 0.002 0.000 1.088 26 I CA 0.969 62.272 61.300 0.004 0.000 1.357 26 I CB -0.538 37.465 38.000 0.005 0.000 1.051 26 I HN 0.238 nan 8.210 nan 0.000 0.409 27 G N 1.815 110.616 108.800 0.000 0.000 2.586 27 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 27 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 27 G C -0.578 174.320 174.900 -0.003 0.000 1.216 27 G CA 1.132 46.230 45.100 -0.003 0.000 0.786 27 G HN 0.313 nan 8.290 nan 0.000 0.583 28 P HA 0.019 nan 4.420 nan 0.000 0.216 28 P C 2.173 179.476 177.300 0.004 0.000 1.153 28 P CA 1.593 64.688 63.100 -0.008 0.000 0.844 28 P CB -0.519 31.167 31.700 -0.023 0.000 0.787 29 G N 0.301 109.104 108.800 0.004 0.000 2.553 29 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 29 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 29 G C 1.635 176.547 174.900 0.021 0.000 1.195 29 G CA 1.499 46.606 45.100 0.010 0.000 0.779 29 G HN 0.137 nan 8.290 nan 0.000 0.577 30 V N 1.587 121.512 119.914 0.019 0.000 2.231 30 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 30 V C 3.167 179.291 176.094 0.049 0.000 1.054 30 V CA 2.391 64.708 62.300 0.028 0.000 1.015 30 V CB -1.314 30.516 31.823 0.011 0.000 0.638 30 V HN 0.492 nan 8.190 nan 0.000 0.444 31 G N -1.571 107.251 108.800 0.036 0.000 2.422 31 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 31 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 31 G C 1.515 176.472 174.900 0.096 0.000 1.146 31 G CA 0.768 45.902 45.100 0.056 0.000 0.769 31 G HN 0.582 nan 8.290 nan 0.000 0.547 32 Q N -0.255 119.580 119.800 0.059 0.000 2.269 32 Q HA 0.094 4.434 4.340 -0.000 0.000 0.201 32 Q C 2.736 178.764 176.000 0.048 0.000 0.946 32 Q CA 0.657 56.488 55.803 0.046 0.000 0.877 32 Q CB -0.012 28.738 28.738 0.019 0.000 0.963 32 Q HN 0.442 nan 8.270 nan 0.000 0.472 33 G N -0.159 108.676 108.800 0.058 0.000 2.484 33 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 33 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 33 G C 1.092 176.040 174.900 0.080 0.000 1.130 33 G CA 0.345 45.476 45.100 0.052 0.000 0.784 33 G HN 0.344 nan 8.290 nan 0.000 0.543 34 Y N 1.827 122.124 120.300 -0.005 0.000 2.130 34 Y HA 0.167 4.717 4.550 -0.000 0.000 0.287 34 Y C 2.890 178.788 175.900 -0.004 0.000 1.124 34 Y CA 1.318 59.416 58.100 -0.004 0.000 1.118 34 Y CB -0.556 37.902 38.460 -0.003 0.000 0.994 34 Y HN 0.211 nan 8.280 nan 0.000 0.497 35 A N 1.242 124.082 122.820 0.033 0.000 1.915 35 A HA -0.341 3.979 4.320 -0.000 0.000 0.220 35 A C 2.433 179.948 177.584 -0.114 0.000 1.198 35 A CA 2.894 54.895 52.037 -0.060 0.000 0.647 35 A CB -1.758 17.259 19.000 0.029 0.000 0.825 35 A HN 0.734 nan 8.150 nan 0.000 0.456 36 A N -0.902 121.877 122.820 -0.068 0.000 1.877 36 A HA 0.119 4.438 4.320 -0.000 0.000 0.216 36 A C 2.502 180.033 177.584 -0.088 0.000 1.186 36 A CA 2.081 54.082 52.037 -0.060 0.000 0.620 36 A CB -1.500 17.482 19.000 -0.030 0.000 0.822 36 A HN 0.903 nan 8.150 nan 0.000 0.443 37 G N -0.155 108.575 108.800 -0.116 0.000 2.440 37 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 37 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 37 G C 1.589 176.383 174.900 -0.176 0.000 1.154 37 G CA 1.206 46.227 45.100 -0.131 0.000 0.767 37 G HN 0.411 nan 8.290 nan 0.000 0.552 38 K N 1.113 121.344 120.400 -0.282 0.000 2.057 38 K HA 0.077 4.397 4.320 -0.000 0.000 0.207 38 K C 2.868 179.385 176.600 -0.140 0.000 1.049 38 K CA 1.183 57.320 56.287 -0.250 0.000 0.931 38 K CB -1.073 31.226 32.500 -0.335 0.000 0.714 38 K HN 0.263 nan 8.250 nan 0.000 0.440 39 A N 1.240 123.990 122.820 -0.116 0.000 1.883 39 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 39 A C 2.562 180.111 177.584 -0.058 0.000 1.186 39 A CA 1.970 53.964 52.037 -0.072 0.000 0.624 39 A CB -0.888 18.078 19.000 -0.056 0.000 0.822 39 A HN 0.054 nan 8.150 nan 0.000 0.444 40 V N 0.043 119.921 119.914 -0.061 0.000 2.282 40 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 40 V C 2.579 178.646 176.094 -0.044 0.000 1.057 40 V CA 2.540 64.813 62.300 -0.046 0.000 1.032 40 V CB -0.738 31.059 31.823 -0.045 0.000 0.645 40 V HN 0.804 nan 8.190 nan 0.000 0.447 41 E N -0.184 119.983 120.200 -0.055 0.000 2.085 41 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 41 E C 2.270 178.847 176.600 -0.038 0.000 0.994 41 E CA 1.678 58.050 56.400 -0.047 0.000 0.801 41 E CB -0.095 29.570 29.700 -0.058 0.000 0.743 41 E HN 0.595 nan 8.360 nan 0.000 0.453 42 S N -0.064 115.611 115.700 -0.042 0.000 2.414 42 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 42 S C 2.066 176.651 174.600 -0.026 0.000 1.022 42 S CA 0.924 59.104 58.200 -0.033 0.000 0.958 42 S CB 0.089 63.267 63.200 -0.036 0.000 0.797 42 S HN 0.387 nan 8.310 nan 0.000 0.493 43 V N 0.805 120.703 119.914 -0.027 0.000 2.427 43 V HA -0.038 4.082 4.120 -0.000 0.000 0.248 43 V C 2.413 178.497 176.094 -0.017 0.000 1.051 43 V CA 1.388 63.675 62.300 -0.021 0.000 1.048 43 V CB -1.575 30.236 31.823 -0.020 0.000 0.666 43 V HN 0.407 nan 8.190 nan 0.000 0.456 44 A N 0.621 123.430 122.820 -0.019 0.000 1.902 44 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 44 A C 2.481 180.057 177.584 -0.013 0.000 1.181 44 A CA 1.938 53.965 52.037 -0.015 0.000 0.623 44 A CB -0.479 18.511 19.000 -0.017 0.000 0.818 44 A HN 0.548 nan 8.150 nan 0.000 0.443 45 R N -0.849 119.642 120.500 -0.015 0.000 2.100 45 R HA 0.033 4.373 4.340 -0.000 0.000 0.220 45 R C -0.006 176.287 176.300 -0.011 0.000 1.091 45 R CA 0.983 57.075 56.100 -0.012 0.000 0.986 45 R CB 0.073 30.365 30.300 -0.014 0.000 0.888 45 R HN 0.545 nan 8.270 nan 0.000 0.444 46 Q N 0.394 120.187 119.800 -0.012 0.000 3.122 46 Q HA 0.217 4.557 4.340 -0.000 0.000 0.282 46 Q C -2.334 173.659 176.000 -0.011 0.000 0.947 46 Q CA -1.700 54.096 55.803 -0.010 0.000 0.812 46 Q CB 1.524 30.256 28.738 -0.010 0.000 1.333 46 Q HN 0.071 nan 8.270 nan 0.000 0.430 47 P HA -0.223 nan 4.420 nan 0.000 0.217 47 P C 0.524 177.819 177.300 -0.008 0.000 1.148 47 P CA 1.526 64.620 63.100 -0.009 0.000 0.828 47 P CB 0.432 32.127 31.700 -0.008 0.000 0.783 48 E N 0.866 121.062 120.200 -0.007 0.000 2.153 48 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 48 E C 1.901 178.497 176.600 -0.006 0.000 0.988 48 E CA 1.395 57.792 56.400 -0.006 0.000 0.811 48 E CB -1.306 28.390 29.700 -0.005 0.000 0.746 48 E HN 0.245 nan 8.360 nan 0.000 0.466 49 A N 0.877 123.692 122.820 -0.008 0.000 2.411 49 A HA 0.096 4.416 4.320 -0.000 0.000 0.251 49 A C 1.630 179.208 177.584 -0.009 0.000 1.317 49 A CA -0.062 51.970 52.037 -0.008 0.000 0.904 49 A CB -0.423 18.572 19.000 -0.008 0.000 0.993 49 A HN 0.086 nan 8.150 nan 0.000 0.504 50 K N 0.113 120.507 120.400 -0.010 0.000 2.152 50 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 50 K C 1.927 178.521 176.600 -0.010 0.000 1.048 50 K CA 1.511 57.791 56.287 -0.011 0.000 0.933 50 K CB -0.314 32.180 32.500 -0.010 0.000 0.721 50 K HN 0.470 nan 8.250 nan 0.000 0.447 51 G N 1.123 109.918 108.800 -0.008 0.000 2.414 51 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.215 51 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.215 51 G C 1.081 175.977 174.900 -0.007 0.000 1.188 51 G CA 0.992 46.088 45.100 -0.007 0.000 0.783 51 G HN 0.341 nan 8.290 nan 0.000 0.537 52 D N 0.503 120.899 120.400 -0.007 0.000 2.178 52 D HA -0.054 4.586 4.640 -0.000 0.000 0.202 52 D C 2.503 178.798 176.300 -0.008 0.000 0.974 52 D CA 0.441 54.437 54.000 -0.006 0.000 0.841 52 D CB 0.072 40.869 40.800 -0.005 0.000 0.953 52 D HN 0.352 nan 8.370 nan 0.000 0.478 53 I N 0.728 121.291 120.570 -0.011 0.000 2.179 53 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 53 I C 2.393 178.500 176.117 -0.015 0.000 1.088 53 I CA 0.949 62.239 61.300 -0.016 0.000 1.357 53 I CB -0.024 37.964 38.000 -0.019 0.000 1.051 53 I HN -0.083 nan 8.210 nan 0.000 0.409 54 I N -0.468 120.094 120.570 -0.013 0.000 2.333 54 I HA -0.247 3.923 4.170 -0.000 0.000 0.246 54 I C 2.730 178.842 176.117 -0.009 0.000 1.106 54 I CA 1.054 62.346 61.300 -0.012 0.000 1.411 54 I CB -0.381 37.612 38.000 -0.012 0.000 1.082 54 I HN 0.237 nan 8.210 nan 0.000 0.420 55 S N 0.845 116.541 115.700 -0.007 0.000 2.401 55 S HA -0.320 4.150 4.470 -0.000 0.000 0.236 55 S C 2.107 176.705 174.600 -0.004 0.000 1.058 55 S CA 2.845 61.042 58.200 -0.005 0.000 1.151 55 S CB -0.788 62.409 63.200 -0.004 0.000 1.049 55 S HN 0.466 nan 8.310 nan 0.000 0.432 56 T N 2.142 116.693 114.554 -0.005 0.000 2.777 56 T HA -0.011 4.339 4.350 -0.000 0.000 0.266 56 T C 1.853 176.552 174.700 -0.003 0.000 1.040 56 T CA 1.509 63.607 62.100 -0.003 0.000 1.141 56 T CB -0.411 68.456 68.868 -0.002 0.000 0.868 56 T HN 0.508 nan 8.240 nan 0.000 0.444 57 M N 0.987 120.582 119.600 -0.008 0.000 2.080 57 M HA -0.117 4.363 4.480 -0.000 0.000 0.260 57 M C 2.193 178.490 176.300 -0.005 0.000 1.068 57 M CA 1.677 56.971 55.300 -0.010 0.000 1.109 57 M CB -0.336 32.253 32.600 -0.018 0.000 1.342 57 M HN 0.093 nan 8.290 nan 0.000 0.405 58 V N 0.725 120.635 119.914 -0.006 0.000 2.427 58 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 58 V C 2.380 178.472 176.094 -0.004 0.000 1.051 58 V CA 1.511 63.807 62.300 -0.005 0.000 1.048 58 V CB -0.555 31.264 31.823 -0.006 0.000 0.666 58 V HN 0.560 nan 8.190 nan 0.000 0.456 59 L N 0.216 121.438 121.223 -0.002 0.000 1.994 59 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 59 L C 2.407 179.278 176.870 0.002 0.000 1.071 59 L CA 2.186 57.026 54.840 -0.000 0.000 0.745 59 L CB -0.915 41.145 42.059 0.002 0.000 0.892 59 L HN 0.433 nan 8.230 nan 0.000 0.431 60 G N -1.310 107.493 108.800 0.005 0.000 2.422 60 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 60 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 60 G C 1.402 176.308 174.900 0.009 0.000 1.140 60 G CA 0.385 45.492 45.100 0.011 0.000 0.775 60 G HN 0.477 nan 8.290 nan 0.000 0.545 61 Q N 0.024 119.827 119.800 0.006 0.000 2.123 61 Q HA 0.072 4.412 4.340 -0.000 0.000 0.199 61 Q C 3.022 179.016 176.000 -0.010 0.000 0.966 61 Q CA 0.976 56.781 55.803 0.002 0.000 0.845 61 Q CB -0.186 28.552 28.738 0.000 0.000 0.907 61 Q HN 0.477 nan 8.270 nan 0.000 0.439 62 A N 0.477 123.289 122.820 -0.012 0.000 1.877 62 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 62 A C 2.339 179.905 177.584 -0.029 0.000 1.186 62 A CA 1.351 53.376 52.037 -0.021 0.000 0.620 62 A CB -0.874 18.118 19.000 -0.014 0.000 0.822 62 A HN 0.201 nan 8.150 nan 0.000 0.443 63 V N -0.011 119.892 119.914 -0.018 0.000 2.250 63 V HA -0.341 3.779 4.120 -0.000 0.000 0.250 63 V C 2.938 179.010 176.094 -0.037 0.000 1.060 63 V CA 2.231 64.519 62.300 -0.020 0.000 1.030 63 V CB -1.197 30.624 31.823 -0.003 0.000 0.643 63 V HN 0.630 nan 8.190 nan 0.000 0.445 64 A N -0.751 122.053 122.820 -0.027 0.000 2.216 64 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 64 A C 2.065 179.613 177.584 -0.060 0.000 1.160 64 A CA 1.474 53.492 52.037 -0.032 0.000 0.725 64 A CB -0.418 18.578 19.000 -0.007 0.000 0.784 64 A HN 0.572 nan 8.150 nan 0.000 0.472 65 E N 0.475 120.630 120.200 -0.075 0.000 2.371 65 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 65 E C 2.075 178.571 176.600 -0.173 0.000 1.012 65 E CA 1.112 57.455 56.400 -0.094 0.000 0.860 65 E CB -0.284 29.374 29.700 -0.071 0.000 0.811 65 E HN 0.646 nan 8.360 nan 0.000 0.502 66 S N -0.950 114.604 115.700 -0.243 0.000 2.382 66 S HA -0.184 4.285 4.470 -0.000 0.000 0.228 66 S C 2.069 176.085 174.600 -0.972 0.000 1.027 66 S CA 1.602 59.498 58.200 -0.507 0.000 0.991 66 S CB -1.003 61.931 63.200 -0.443 0.000 0.823 66 S HN 0.371 nan 8.310 nan 0.000 0.469 67 T N -2.355 111.835 114.554 -0.606 0.000 3.100 67 T HA 0.358 4.708 4.350 -0.000 0.000 0.253 67 T C 1.765 176.379 174.700 -0.144 0.000 1.118 67 T CA 0.520 62.395 62.100 -0.376 0.000 1.058 67 T CB -0.213 68.632 68.868 -0.040 0.000 0.953 67 T HN 0.435 nan 8.240 nan 0.000 0.515 68 G N 1.779 110.487 108.800 -0.154 0.000 2.408 68 G HA2 0.058 4.017 3.960 -0.000 0.000 0.215 68 G HA3 0.058 4.017 3.960 -0.000 0.000 0.215 68 G C 1.394 176.259 174.900 -0.058 0.000 1.156 68 G CA 0.326 45.384 45.100 -0.069 0.000 0.793 68 G HN 0.433 nan 8.290 nan 0.000 0.535 69 I N 0.452 120.944 120.570 -0.129 0.000 2.133 69 I HA -0.083 4.087 4.170 -0.000 0.000 0.238 69 I C 2.575 178.722 176.117 0.050 0.000 1.074 69 I CA 0.842 62.099 61.300 -0.071 0.000 1.342 69 I CB -1.435 36.493 38.000 -0.121 0.000 1.053 69 I HN 0.124 nan 8.210 nan 0.000 0.404 70 Y N 1.745 122.052 120.300 0.012 0.000 2.030 70 Y HA -0.277 4.273 4.550 -0.000 0.000 0.272 70 Y C 3.105 179.013 175.900 0.014 0.000 1.185 70 Y CA 1.287 59.394 58.100 0.011 0.000 1.120 70 Y CB -1.775 36.691 38.460 0.010 0.000 0.955 70 Y HN 0.123 nan 8.280 nan 0.000 0.495 71 S N 0.007 115.817 115.700 0.183 0.000 2.372 71 S HA -0.225 4.245 4.470 -0.000 0.000 0.227 71 S C 2.130 176.778 174.600 0.081 0.000 1.044 71 S CA 1.571 59.834 58.200 0.105 0.000 1.050 71 S CB -0.847 62.395 63.200 0.070 0.000 0.901 71 S HN 0.395 nan 8.310 nan 0.000 0.447 72 L N 1.604 122.869 121.223 0.070 0.000 2.046 72 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 72 L C 2.177 179.091 176.870 0.073 0.000 1.077 72 L CA 1.557 56.433 54.840 0.060 0.000 0.747 72 L CB -0.695 41.391 42.059 0.044 0.000 0.896 72 L HN 0.134 nan 8.230 nan 0.000 0.432 73 V N -0.130 119.836 119.914 0.087 0.000 2.261 73 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 73 V C 2.545 178.679 176.094 0.066 0.000 1.047 73 V CA 1.921 64.270 62.300 0.082 0.000 1.015 73 V CB -0.506 31.378 31.823 0.101 0.000 0.642 73 V HN 0.393 nan 8.190 nan 0.000 0.446 74 I N 0.429 121.038 120.570 0.066 0.000 2.208 74 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 74 I C 2.695 178.840 176.117 0.046 0.000 1.097 74 I CA 2.009 63.337 61.300 0.047 0.000 1.363 74 I CB -1.348 36.683 38.000 0.052 0.000 1.051 74 I HN 0.346 nan 8.210 nan 0.000 0.413 75 A N 0.809 123.661 122.820 0.052 0.000 1.902 75 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 75 A C 2.359 179.969 177.584 0.042 0.000 1.181 75 A CA 1.343 53.405 52.037 0.042 0.000 0.623 75 A CB -0.712 18.312 19.000 0.039 0.000 0.818 75 A HN 0.405 nan 8.150 nan 0.000 0.443 76 L N -0.821 120.448 121.223 0.078 0.000 2.179 76 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 76 L C 2.360 179.310 176.870 0.134 0.000 1.096 76 L CA 0.582 55.510 54.840 0.148 0.000 0.779 76 L CB -0.395 41.784 42.059 0.200 0.000 0.922 76 L HN 0.347 nan 8.230 nan 0.000 0.443 77 I N -0.062 120.554 120.570 0.076 0.000 2.118 77 I HA -0.360 3.810 4.170 -0.000 0.000 0.241 77 I C 2.394 178.516 176.117 0.008 0.000 1.070 77 I CA 1.622 62.944 61.300 0.037 0.000 1.327 77 I CB -0.339 37.657 38.000 -0.006 0.000 1.034 77 I HN 0.191 nan 8.210 nan 0.000 0.405 78 L N 0.008 121.232 121.223 0.001 0.000 2.079 78 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 78 L C 2.451 179.304 176.870 -0.029 0.000 1.081 78 L CA 1.321 56.165 54.840 0.007 0.000 0.752 78 L CB -0.533 41.553 42.059 0.045 0.000 0.896 78 L HN 0.315 nan 8.230 nan 0.000 0.433 79 L N -2.240 118.924 121.223 -0.098 0.000 2.131 79 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 79 L C 1.910 178.569 176.870 -0.352 0.000 1.087 79 L CA 1.430 56.094 54.840 -0.293 0.000 0.767 79 L CB -0.367 41.369 42.059 -0.538 0.000 0.917 79 L HN 0.253 nan 8.230 nan 0.000 0.441 80 Y N -1.100 119.206 120.300 0.009 0.000 2.430 80 Y HA 0.396 4.945 4.550 -0.000 0.000 0.254 80 Y C 1.026 176.925 175.900 -0.003 0.000 1.088 80 Y CA -0.053 58.049 58.100 0.004 0.000 1.267 80 Y CB 0.822 39.284 38.460 0.003 0.000 1.204 80 Y HN 0.021 nan 8.280 nan 0.000 0.515 81 A N 0.634 123.524 122.820 0.116 0.000 3.415 81 A HA 0.161 4.481 4.320 -0.000 0.000 0.244 81 A C -0.899 176.684 177.584 -0.001 0.000 0.988 81 A CA -0.552 51.519 52.037 0.057 0.000 0.991 81 A CB -0.379 18.649 19.000 0.047 0.000 1.240 81 A HN 0.163 nan 8.150 nan 0.000 0.541 82 N N 2.224 120.924 118.700 0.000 0.000 2.452 82 N HA 0.095 4.835 4.740 -0.000 0.000 0.266 82 N C -1.426 174.033 175.510 -0.084 0.000 1.209 82 N CA -0.697 52.336 53.050 -0.029 0.000 0.929 82 N CB 1.341 39.850 38.487 0.037 0.000 1.063 82 N HN 0.286 nan 8.380 nan 0.000 0.472 83 P HA 0.008 nan 4.420 nan 0.000 0.236 83 P C 0.913 178.084 177.300 -0.215 0.000 1.177 83 P CA 0.745 63.678 63.100 -0.278 0.000 0.773 83 P CB 0.082 31.524 31.700 -0.431 0.000 0.878 84 F N 0.599 120.554 119.950 0.009 0.000 2.270 84 F HA -0.074 4.453 4.527 -0.000 0.000 0.295 84 F C 2.466 178.273 175.800 0.011 0.000 1.087 84 F CA 0.652 58.657 58.000 0.009 0.000 1.365 84 F CB -0.731 38.274 39.000 0.008 0.000 1.056 84 F HN -0.250 nan 8.300 nan 0.000 0.506 85 V N -1.253 118.772 119.914 0.185 0.000 2.970 85 V HA 0.025 4.145 4.120 -0.000 0.000 0.260 85 V C 1.955 178.095 176.094 0.077 0.000 1.100 85 V CA 2.009 64.380 62.300 0.118 0.000 1.122 85 V CB -1.182 30.694 31.823 0.088 0.000 0.721 85 V HN 0.270 nan 8.190 nan 0.000 0.483 86 G N 0.267 109.103 108.800 0.060 0.000 2.551 86 G HA2 0.011 3.971 3.960 -0.000 0.000 0.216 86 G HA3 0.011 3.971 3.960 -0.000 0.000 0.216 86 G C 1.368 176.295 174.900 0.046 0.000 1.137 86 G CA 0.560 45.685 45.100 0.041 0.000 0.798 86 G HN 0.555 nan 8.290 nan 0.000 0.536 87 L N 0.306 121.569 121.223 0.067 0.000 2.622 87 L HA 0.256 4.596 4.340 -0.000 0.000 0.233 87 L C 0.671 177.577 176.870 0.060 0.000 1.156 87 L CA -0.088 54.792 54.840 0.067 0.000 0.866 87 L CB -0.170 41.950 42.059 0.102 0.000 0.980 87 L HN 0.091 nan 8.230 nan 0.000 0.448 88 L N -0.097 121.162 121.223 0.060 0.000 2.312 88 L HA 0.497 4.837 4.340 -0.000 0.000 0.281 88 L C 1.072 177.963 176.870 0.035 0.000 1.070 88 L CA -0.198 54.671 54.840 0.048 0.000 0.805 88 L CB 0.863 42.954 42.059 0.053 0.000 1.174 88 L HN 0.212 nan 8.230 nan 0.000 0.434 89 G N 0.000 108.816 108.800 0.027 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