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 3g74_1_D DATA FIRST_RESID -1 DATA SEQUENCE NAXSDTLYIK XDQAVEITKK QVTVGDVAKL QCKNKNITNR LKSXKLLEDT DATA SEQUENCE TKGKKRYIVS IXKIIEXADQ TFQNVDIQNI GETECVVEFK TP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.509 175.510 -0.002 0.000 1.280 -1 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 -1 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 3 D N 3.153 123.524 120.400 -0.048 0.000 2.351 3 D HA 0.288 4.928 4.640 0.000 0.000 0.251 3 D C -0.079 176.151 176.300 -0.116 0.000 1.137 3 D CA 0.401 54.359 54.000 -0.070 0.000 0.879 3 D CB 1.405 42.154 40.800 -0.085 0.000 1.181 3 D HN 0.417 nan 8.370 nan 0.000 0.448 4 T N 2.394 116.862 114.554 -0.144 0.000 2.767 4 T HA 0.341 4.691 4.350 0.000 0.000 0.288 4 T C -0.026 174.428 174.700 -0.410 0.000 0.963 4 T CA -0.606 61.306 62.100 -0.313 0.000 1.019 4 T CB 0.843 69.474 68.868 -0.396 0.000 0.923 4 T HN 0.117 nan 8.240 nan 0.000 0.468 5 L N 4.962 125.923 121.223 -0.437 0.000 2.298 5 L HA 0.540 4.880 4.340 0.000 0.000 0.284 5 L C -1.618 175.037 176.870 -0.358 0.000 1.013 5 L CA -0.759 53.901 54.840 -0.299 0.000 0.824 5 L CB 0.285 42.223 42.059 -0.203 0.000 1.221 5 L HN 0.562 nan 8.230 nan 0.000 0.418 6 Y N 5.663 125.941 120.300 -0.037 0.000 2.330 6 Y HA 0.637 5.187 4.550 0.000 0.000 0.336 6 Y C -0.035 175.853 175.900 -0.020 0.000 1.036 6 Y CA -0.631 57.455 58.100 -0.024 0.000 1.125 6 Y CB 1.303 39.751 38.460 -0.021 0.000 1.194 6 Y HN 0.410 nan 8.280 nan 0.000 0.469 7 I N 3.820 124.463 120.570 0.122 0.000 2.436 7 I HA 0.425 4.595 4.170 0.000 0.000 0.289 7 I C -0.395 175.760 176.117 0.064 0.000 1.010 7 I CA -0.809 60.532 61.300 0.069 0.000 1.098 7 I CB 1.951 39.973 38.000 0.037 0.000 1.266 7 I HN 0.584 nan 8.210 nan 0.000 0.434 11 Q N 0.485 120.282 119.800 -0.005 0.000 2.079 11 Q HA 0.139 4.479 4.340 0.000 0.000 0.200 11 Q C -0.171 175.824 176.000 -0.009 0.000 0.974 11 Q CA 1.557 57.357 55.803 -0.005 0.000 0.840 11 Q CB 0.283 29.019 28.738 -0.004 0.000 0.898 11 Q HN 0.488 nan 8.270 nan 0.000 0.430 12 A N -0.452 122.359 122.820 -0.015 0.000 2.589 12 A HA 0.580 4.900 4.320 0.000 0.000 0.296 12 A C -1.461 176.104 177.584 -0.031 0.000 1.062 12 A CA -0.337 51.686 52.037 -0.022 0.000 0.686 12 A CB 1.933 20.922 19.000 -0.018 0.000 1.282 12 A HN 0.363 nan 8.150 nan 0.000 0.404 13 V N -1.029 118.855 119.914 -0.049 0.000 2.777 13 V HA 0.687 4.807 4.120 0.000 0.000 0.306 13 V C -0.784 175.257 176.094 -0.087 0.000 1.112 13 V CA -0.787 61.477 62.300 -0.061 0.000 0.917 13 V CB 1.569 33.352 31.823 -0.066 0.000 1.018 13 V HN 0.871 nan 8.190 nan 0.000 0.426 14 E N 5.421 125.583 120.200 -0.064 0.000 2.200 14 E HA 0.615 4.965 4.350 0.000 0.000 0.283 14 E C -0.664 175.897 176.600 -0.065 0.000 1.015 14 E CA -0.585 55.776 56.400 -0.064 0.000 0.819 14 E CB 2.276 31.961 29.700 -0.025 0.000 1.081 14 E HN 0.803 nan 8.360 nan 0.000 0.397 15 I N 0.236 120.752 120.570 -0.090 0.000 2.647 15 I HA 0.335 4.505 4.170 0.000 0.000 0.295 15 I C -0.300 175.862 176.117 0.075 0.000 1.078 15 I CA -0.853 60.428 61.300 -0.031 0.000 1.048 15 I CB 1.811 39.772 38.000 -0.066 0.000 1.239 15 I HN 0.362 nan 8.210 nan 0.000 0.421 16 T N 2.584 117.189 114.554 0.085 0.000 3.400 16 T HA 0.633 4.983 4.350 0.000 0.000 0.364 16 T C -0.304 174.467 174.700 0.117 0.000 1.636 16 T CA -0.433 61.733 62.100 0.110 0.000 1.211 16 T CB -0.233 68.674 68.868 0.065 0.000 1.180 16 T HN 0.858 nan 8.240 nan 0.000 0.730 17 K N 0.898 121.414 120.400 0.194 0.000 2.598 17 K HA 0.347 4.667 4.320 0.000 0.000 0.271 17 K C 0.504 177.190 176.600 0.142 0.000 0.947 17 K CA -0.840 55.531 56.287 0.140 0.000 0.854 17 K CB 1.445 34.013 32.500 0.113 0.000 1.401 17 K HN 0.080 nan 8.250 nan 0.000 0.415 18 K N 0.516 120.923 120.400 0.011 0.000 2.032 18 K HA -0.165 4.156 4.320 0.000 0.000 0.209 18 K C 0.825 177.363 176.600 -0.103 0.000 1.048 18 K CA 1.371 57.587 56.287 -0.118 0.000 0.927 18 K CB -0.096 32.351 32.500 -0.087 0.000 0.712 18 K HN 0.548 nan 8.250 nan 0.000 0.441 19 Q N 0.786 120.605 119.800 0.030 0.000 2.359 19 Q HA 0.401 4.741 4.340 0.000 0.000 0.275 19 Q C -1.004 175.076 176.000 0.133 0.000 1.082 19 Q CA -0.907 54.933 55.803 0.061 0.000 0.849 19 Q CB 1.904 30.647 28.738 0.008 0.000 1.377 19 Q HN -0.090 nan 8.270 nan 0.000 0.452 20 V N 1.965 121.944 119.914 0.107 0.000 2.588 20 V HA 0.587 4.707 4.120 0.000 0.000 0.304 20 V C -0.077 176.034 176.094 0.028 0.000 1.042 20 V CA -0.168 62.170 62.300 0.064 0.000 0.877 20 V CB 1.783 33.621 31.823 0.026 0.000 0.996 20 V HN 1.045 nan 8.190 nan 0.000 0.425 21 T N 1.175 115.741 114.554 0.019 0.000 2.952 21 T HA 0.500 4.850 4.350 0.000 0.000 0.286 21 T C 1.127 175.835 174.700 0.013 0.000 1.024 21 T CA -0.483 61.627 62.100 0.018 0.000 1.029 21 T CB 1.695 70.575 68.868 0.021 0.000 1.094 21 T HN 0.164 nan 8.240 nan 0.000 0.515 22 V N 1.795 121.722 119.914 0.021 0.000 2.324 22 V HA -0.089 4.031 4.120 0.000 0.000 0.250 22 V C 2.931 179.036 176.094 0.017 0.000 1.060 22 V CA 2.479 64.792 62.300 0.023 0.000 1.042 22 V CB -1.635 30.211 31.823 0.038 0.000 0.650 22 V HN 1.110 nan 8.190 nan 0.000 0.450 23 G N -0.122 108.689 108.800 0.018 0.000 2.440 23 G HA2 -0.266 3.695 3.960 0.000 0.000 0.218 23 G HA3 -0.266 3.695 3.960 0.000 0.000 0.218 23 G C 1.201 176.105 174.900 0.006 0.000 1.154 23 G CA 1.023 46.131 45.100 0.014 0.000 0.767 23 G HN 0.529 nan 8.290 nan 0.000 0.552 24 D N -0.068 120.333 120.400 0.002 0.000 2.172 24 D HA -0.111 4.529 4.640 0.000 0.000 0.196 24 D C 2.281 178.571 176.300 -0.018 0.000 0.999 24 D CA 1.048 55.042 54.000 -0.010 0.000 0.856 24 D CB -0.211 40.579 40.800 -0.018 0.000 0.934 24 D HN 0.247 nan 8.370 nan 0.000 0.453 25 V N -0.914 118.993 119.914 -0.013 0.000 3.661 25 V HA 0.415 4.536 4.120 0.000 0.000 0.271 25 V C 0.089 176.180 176.094 -0.005 0.000 1.315 25 V CA 0.619 62.909 62.300 -0.016 0.000 1.072 25 V CB 0.364 32.177 31.823 -0.017 0.000 0.830 25 V HN 0.219 nan 8.190 nan 0.000 0.443 26 A N -0.061 122.760 122.820 0.002 0.000 2.566 26 A HA 0.719 5.039 4.320 0.000 0.000 0.297 26 A C -1.049 176.542 177.584 0.011 0.000 1.059 26 A CA -0.736 51.307 52.037 0.009 0.000 0.691 26 A CB 1.352 20.362 19.000 0.016 0.000 1.282 26 A HN 0.124 nan 8.150 nan 0.000 0.401 27 K N 0.602 121.010 120.400 0.012 0.000 2.185 27 K HA 0.731 5.051 4.320 0.000 0.000 0.271 27 K C -0.748 175.867 176.600 0.025 0.000 1.013 27 K CA 0.212 56.507 56.287 0.014 0.000 0.943 27 K CB 0.820 33.325 32.500 0.008 0.000 0.998 27 K HN 0.567 nan 8.250 nan 0.000 0.468 28 L N 1.875 123.113 121.223 0.025 0.000 2.354 28 L HA 0.539 4.879 4.340 0.000 0.000 0.264 28 L C -0.876 176.021 176.870 0.044 0.000 1.008 28 L CA -1.177 53.685 54.840 0.036 0.000 0.819 28 L CB 2.115 44.186 42.059 0.019 0.000 1.339 28 L HN 0.484 nan 8.230 nan 0.000 0.420 29 Q N 1.642 121.494 119.800 0.087 0.000 2.284 29 Q HA 0.609 4.949 4.340 0.000 0.000 0.269 29 Q C -1.785 174.317 176.000 0.170 0.000 1.026 29 Q CA -0.397 55.468 55.803 0.104 0.000 0.831 29 Q CB 2.273 31.053 28.738 0.071 0.000 1.322 29 Q HN 0.713 nan 8.270 nan 0.000 0.419 30 C N 4.266 123.621 119.300 0.092 0.000 3.113 30 C HA 0.453 4.913 4.460 0.000 0.000 0.376 30 C C 0.764 175.771 174.990 0.028 0.000 1.077 30 C CA -0.471 58.581 59.018 0.056 0.000 1.253 30 C CB 1.359 29.070 27.740 -0.048 0.000 1.637 30 C HN 1.112 nan 8.230 nan 0.000 0.535 31 K N 1.650 122.071 120.400 0.034 0.000 2.063 31 K HA -0.125 4.195 4.320 0.000 0.000 0.208 31 K C 0.849 177.443 176.600 -0.011 0.000 1.048 31 K CA 1.386 57.682 56.287 0.014 0.000 0.928 31 K CB -0.068 32.442 32.500 0.018 0.000 0.713 31 K HN 0.624 nan 8.250 nan 0.000 0.442 32 N N 1.545 120.225 118.700 -0.033 0.000 2.466 32 N HA -0.026 4.714 4.740 0.000 0.000 0.263 32 N C 0.068 175.542 175.510 -0.060 0.000 1.178 32 N CA 0.320 53.341 53.050 -0.049 0.000 0.983 32 N CB 0.804 39.249 38.487 -0.069 0.000 1.331 32 N HN -0.121 nan 8.380 nan 0.000 0.500 33 K N 1.998 122.378 120.400 -0.034 0.000 2.281 33 K HA 0.005 4.325 4.320 0.000 0.000 0.203 33 K C 1.170 177.751 176.600 -0.031 0.000 1.046 33 K CA 0.770 57.040 56.287 -0.028 0.000 0.938 33 K CB 0.094 32.587 32.500 -0.011 0.000 0.737 33 K HN 0.515 nan 8.250 nan 0.000 0.458 34 N N 0.108 118.791 118.700 -0.030 0.000 2.188 34 N HA -0.103 4.637 4.740 0.000 0.000 0.184 34 N C 1.734 177.231 175.510 -0.022 0.000 1.018 34 N CA 1.126 54.174 53.050 -0.004 0.000 0.858 34 N CB -0.044 38.455 38.487 0.019 0.000 0.989 34 N HN 0.212 nan 8.380 nan 0.000 0.426 35 I N 1.035 121.510 120.570 -0.158 0.000 2.233 35 I HA -0.208 3.962 4.170 0.000 0.000 0.243 35 I C 2.453 178.394 176.117 -0.293 0.000 1.093 35 I CA 1.292 62.312 61.300 -0.465 0.000 1.380 35 I CB -0.451 37.091 38.000 -0.762 0.000 1.067 35 I HN 0.222 nan 8.210 nan 0.000 0.413 36 T N -1.618 112.834 114.554 -0.170 0.000 2.857 36 T HA -0.082 4.268 4.350 0.000 0.000 0.266 36 T C 1.735 176.430 174.700 -0.008 0.000 1.048 36 T CA 1.047 63.103 62.100 -0.072 0.000 1.139 36 T CB -0.485 68.355 68.868 -0.047 0.000 0.874 36 T HN 0.167 nan 8.240 nan 0.000 0.455 37 N N 1.555 120.255 118.700 -0.000 0.000 2.094 37 N HA -0.091 4.649 4.740 0.000 0.000 0.191 37 N C 1.969 177.517 175.510 0.064 0.000 1.023 37 N CA 1.501 54.568 53.050 0.028 0.000 0.857 37 N CB -0.401 38.102 38.487 0.026 0.000 1.013 37 N HN 0.556 nan 8.380 nan 0.000 0.426 38 R N 0.157 120.726 120.500 0.114 0.000 2.062 38 R HA 0.053 4.393 4.340 0.000 0.000 0.226 38 R C 2.120 178.538 176.300 0.197 0.000 1.125 38 R CA 0.529 56.737 56.100 0.180 0.000 0.966 38 R CB -0.426 30.058 30.300 0.306 0.000 0.861 38 R HN 0.111 nan 8.270 nan 0.000 0.433 39 L N 1.783 123.166 121.223 0.266 0.000 2.046 39 L HA -0.155 4.185 4.340 0.000 0.000 0.208 39 L C 2.223 179.159 176.870 0.109 0.000 1.077 39 L CA 1.894 56.867 54.840 0.221 0.000 0.747 39 L CB -0.525 41.671 42.059 0.227 0.000 0.896 39 L HN 0.145 nan 8.230 nan 0.000 0.432 40 K N -0.584 119.861 120.400 0.075 0.000 2.152 40 K HA -0.086 4.234 4.320 0.000 0.000 0.206 40 K C 0.827 177.452 176.600 0.042 0.000 1.048 40 K CA 0.997 57.312 56.287 0.046 0.000 0.933 40 K CB -0.033 32.486 32.500 0.033 0.000 0.721 40 K HN 0.428 nan 8.250 nan 0.000 0.447 44 L N 1.226 122.455 121.223 0.010 0.000 2.730 44 L HA 0.520 4.860 4.340 0.000 0.000 0.236 44 L C -1.019 175.854 176.870 0.005 0.000 1.061 44 L CA 0.508 55.354 54.840 0.010 0.000 0.898 44 L CB 0.715 42.780 42.059 0.010 0.000 1.270 44 L HN 0.615 nan 8.230 nan 0.000 0.500 45 L N -0.760 120.463 121.223 0.000 0.000 2.789 45 L HA 0.310 4.650 4.340 0.000 0.000 0.254 45 L C -1.658 175.199 176.870 -0.021 0.000 0.952 45 L CA -0.277 54.550 54.840 -0.023 0.000 0.942 45 L CB 1.583 43.629 42.059 -0.022 0.000 1.502 45 L HN 0.243 nan 8.230 nan 0.000 0.425 46 E N 0.495 120.624 120.200 -0.119 0.000 2.392 46 E HA 0.380 4.730 4.350 0.000 0.000 0.269 46 E C -1.321 174.991 176.600 -0.481 0.000 0.924 46 E CA -0.906 55.375 56.400 -0.198 0.000 0.784 46 E CB 1.922 31.536 29.700 -0.143 0.000 1.292 46 E HN 0.452 nan 8.360 nan 0.000 0.447 47 D N 1.165 121.112 120.400 -0.756 0.000 2.767 47 D HA 0.065 4.705 4.640 0.000 0.000 0.231 47 D C 0.320 176.450 176.300 -0.283 0.000 1.105 47 D CA 0.319 53.839 54.000 -0.800 0.000 1.024 47 D CB -0.070 40.106 40.800 -1.040 0.000 1.123 47 D HN 0.440 nan 8.370 nan 0.000 0.470 48 T N -0.876 113.595 114.554 -0.140 0.000 2.595 48 T HA -0.127 4.224 4.350 0.000 0.000 0.264 48 T C 0.904 175.617 174.700 0.021 0.000 1.058 48 T CA 0.957 63.039 62.100 -0.031 0.000 1.166 48 T CB -0.380 68.505 68.868 0.028 0.000 0.863 48 T HN 0.290 nan 8.240 nan 0.000 0.415 49 T N 2.898 117.524 114.554 0.120 0.000 2.727 49 T HA 0.229 4.579 4.350 0.000 0.000 0.295 49 T C 0.918 175.661 174.700 0.072 0.000 0.915 49 T CA -0.602 61.552 62.100 0.090 0.000 1.066 49 T CB 1.063 69.985 68.868 0.089 0.000 0.891 49 T HN 0.089 nan 8.240 nan 0.000 0.516 50 K N 2.572 122.985 120.400 0.022 0.000 2.365 50 K HA 0.005 4.325 4.320 0.000 0.000 0.199 50 K C 1.960 178.572 176.600 0.020 0.000 1.045 50 K CA 0.344 56.638 56.287 0.011 0.000 0.962 50 K CB -0.197 32.298 32.500 -0.008 0.000 0.759 50 K HN 0.735 nan 8.250 nan 0.000 0.469 51 G N 1.629 110.439 108.800 0.017 0.000 3.332 51 G HA2 -0.053 3.907 3.960 0.000 0.000 0.242 51 G HA3 -0.053 3.907 3.960 0.000 0.000 0.242 51 G C 0.031 174.930 174.900 -0.001 0.000 1.276 51 G CA -0.075 45.030 45.100 0.008 0.000 0.988 51 G HN 0.070 nan 8.290 nan 0.000 0.517 52 K N -0.382 120.025 120.400 0.012 0.000 2.575 52 K HA 0.262 4.582 4.320 0.000 0.000 0.255 52 K C -0.200 176.429 176.600 0.048 0.000 0.953 52 K CA -0.614 55.651 56.287 -0.036 0.000 0.840 52 K CB 1.541 33.952 32.500 -0.148 0.000 1.303 52 K HN -0.019 nan 8.250 nan 0.000 0.438 53 K N 1.743 122.172 120.400 0.048 0.000 2.313 53 K HA 0.230 4.550 4.320 0.000 0.000 0.197 53 K C 0.002 176.755 176.600 0.255 0.000 1.061 53 K CA 0.349 56.760 56.287 0.207 0.000 0.980 53 K CB 0.589 33.165 32.500 0.126 0.000 0.888 53 K HN 0.376 nan 8.250 nan 0.000 0.502 54 R N 0.522 121.029 120.500 0.012 0.000 2.343 54 R HA 0.299 4.639 4.340 0.000 0.000 0.320 54 R C -1.249 174.971 176.300 -0.134 0.000 0.956 54 R CA -0.508 55.603 56.100 0.018 0.000 0.836 54 R CB 1.260 31.550 30.300 -0.017 0.000 1.151 54 R HN 0.009 nan 8.270 nan 0.000 0.450 55 Y N 1.494 121.817 120.300 0.037 0.000 2.659 55 Y HA 0.612 5.162 4.550 0.000 0.000 0.333 55 Y C -0.106 175.794 175.900 0.001 0.000 1.064 55 Y CA -1.177 56.949 58.100 0.043 0.000 1.141 55 Y CB 1.980 40.498 38.460 0.096 0.000 1.316 55 Y HN 0.397 nan 8.280 nan 0.000 0.509 56 I N 0.772 121.453 120.570 0.185 0.000 2.686 56 I HA 0.631 4.801 4.170 0.000 0.000 0.295 56 I C -1.779 174.388 176.117 0.082 0.000 1.114 56 I CA -0.693 60.662 61.300 0.091 0.000 1.038 56 I CB 1.718 39.750 38.000 0.052 0.000 1.238 56 I HN 0.335 nan 8.210 nan 0.000 0.420 57 V N 5.546 125.489 119.914 0.048 0.000 2.531 57 V HA 0.481 4.601 4.120 0.000 0.000 0.301 57 V C 0.004 176.115 176.094 0.027 0.000 1.034 57 V CA -0.650 61.672 62.300 0.038 0.000 0.865 57 V CB 1.459 33.296 31.823 0.024 0.000 0.995 57 V HN 0.745 nan 8.190 nan 0.000 0.424 58 S N 3.329 119.045 115.700 0.027 0.000 2.601 58 S HA 0.561 5.031 4.470 0.000 0.000 0.271 58 S C 0.041 174.653 174.600 0.020 0.000 1.305 58 S CA -0.344 57.869 58.200 0.022 0.000 1.022 58 S CB 0.883 64.096 63.200 0.022 0.000 0.940 58 S HN 0.613 nan 8.310 nan 0.000 0.525 62 I N 2.120 122.707 120.570 0.027 0.000 2.179 62 I HA -0.262 3.909 4.170 0.000 0.000 0.242 62 I C 2.167 178.310 176.117 0.042 0.000 1.088 62 I CA 1.604 62.926 61.300 0.036 0.000 1.357 62 I CB -0.357 37.664 38.000 0.035 0.000 1.051 62 I HN 0.220 nan 8.210 nan 0.000 0.409 63 I N 0.390 120.979 120.570 0.033 0.000 2.145 63 I HA -0.293 3.877 4.170 0.000 0.000 0.244 63 I C 1.809 177.947 176.117 0.035 0.000 1.075 63 I CA 1.163 62.482 61.300 0.031 0.000 1.332 63 I CB -0.435 37.577 38.000 0.019 0.000 1.033 63 I HN 0.365 nan 8.210 nan 0.000 0.410 67 D N 0.219 120.681 120.400 0.104 0.000 2.221 67 D HA -0.145 4.495 4.640 0.000 0.000 0.204 67 D C 1.792 178.105 176.300 0.022 0.000 0.982 67 D CA 1.810 55.849 54.000 0.065 0.000 0.857 67 D CB 0.051 40.872 40.800 0.035 0.000 0.934 67 D HN 0.627 nan 8.370 nan 0.000 0.475 68 Q N -1.005 118.785 119.800 -0.017 0.000 2.212 68 Q HA -0.045 4.296 4.340 0.000 0.000 0.199 68 Q C 1.825 177.749 176.000 -0.127 0.000 0.950 68 Q CA 1.325 57.095 55.803 -0.056 0.000 0.863 68 Q CB 0.220 28.926 28.738 -0.052 0.000 0.944 68 Q HN 0.332 nan 8.270 nan 0.000 0.465 69 T N -2.115 112.290 114.554 -0.249 0.000 3.037 69 T HA 0.182 4.532 4.350 0.000 0.000 0.251 69 T C 0.003 174.315 174.700 -0.645 0.000 1.079 69 T CA -0.229 61.567 62.100 -0.507 0.000 1.067 69 T CB 0.148 68.590 68.868 -0.710 0.000 0.948 69 T HN 0.005 nan 8.240 nan 0.000 0.496 70 F N 1.621 121.565 119.950 -0.009 0.000 2.522 70 F HA 0.649 5.176 4.527 0.000 0.000 0.324 70 F C 0.303 176.095 175.800 -0.012 0.000 1.077 70 F CA -1.205 56.789 58.000 -0.011 0.000 0.944 70 F CB 1.963 40.955 39.000 -0.014 0.000 1.175 70 F HN -0.017 nan 8.300 nan 0.000 0.468 71 Q N 0.241 120.158 119.800 0.193 0.000 2.241 71 Q HA 0.374 4.714 4.340 0.000 0.000 0.262 71 Q C -0.508 175.542 176.000 0.084 0.000 1.014 71 Q CA -0.994 54.870 55.803 0.102 0.000 0.885 71 Q CB 1.309 30.083 28.738 0.060 0.000 1.311 71 Q HN 0.712 nan 8.270 nan 0.000 0.461 72 N N -1.042 117.685 118.700 0.045 0.000 2.740 72 N HA -0.161 4.579 4.740 0.000 0.000 0.248 72 N C -1.576 173.935 175.510 0.001 0.000 1.062 72 N CA 0.046 53.108 53.050 0.019 0.000 0.704 72 N CB -0.878 37.618 38.487 0.016 0.000 0.968 72 N HN 0.118 nan 8.380 nan 0.000 0.547 73 V N 0.374 120.291 119.914 0.005 0.000 2.483 73 V HA 0.296 4.417 4.120 0.000 0.000 0.297 73 V C -0.300 175.768 176.094 -0.044 0.000 1.027 73 V CA -0.846 61.433 62.300 -0.036 0.000 0.855 73 V CB 1.887 33.690 31.823 -0.032 0.000 0.995 73 V HN 0.098 nan 8.190 nan 0.000 0.424 74 D N 4.611 124.961 120.400 -0.083 0.000 2.210 74 D HA 0.560 5.200 4.640 0.000 0.000 0.249 74 D C -0.361 175.853 176.300 -0.142 0.000 1.062 74 D CA -0.020 53.923 54.000 -0.095 0.000 0.891 74 D CB 2.418 43.154 40.800 -0.108 0.000 1.186 74 D HN 0.299 nan 8.370 nan 0.000 0.432 75 I N 1.320 121.824 120.570 -0.110 0.000 2.404 75 I HA 0.142 4.312 4.170 0.000 0.000 0.293 75 I C -0.202 175.842 176.117 -0.121 0.000 0.992 75 I CA -0.726 60.499 61.300 -0.124 0.000 1.149 75 I CB 1.679 39.645 38.000 -0.058 0.000 1.315 75 I HN 0.017 nan 8.210 nan 0.000 0.446 76 Q N 6.298 126.000 119.800 -0.164 0.000 2.339 76 Q HA 0.299 4.639 4.340 0.000 0.000 0.268 76 Q C -0.799 175.206 176.000 0.009 0.000 1.027 76 Q CA -0.317 55.436 55.803 -0.083 0.000 0.759 76 Q CB 1.086 29.740 28.738 -0.139 0.000 1.244 76 Q HN 0.597 nan 8.270 nan 0.000 0.464 77 N N 4.755 123.469 118.700 0.023 0.000 2.520 77 N HA 0.101 4.842 4.740 0.000 0.000 0.273 77 N C -0.014 175.533 175.510 0.062 0.000 1.155 77 N CA 0.097 53.171 53.050 0.040 0.000 0.967 77 N CB 0.631 39.133 38.487 0.025 0.000 1.092 77 N HN 0.644 nan 8.380 nan 0.000 0.457 78 I N 1.508 122.118 120.570 0.066 0.000 4.197 78 I HA 0.149 4.319 4.170 0.000 0.000 0.307 78 I C 1.453 177.591 176.117 0.035 0.000 1.236 78 I CA 0.330 61.666 61.300 0.061 0.000 1.321 78 I CB -0.474 37.573 38.000 0.078 0.000 1.309 78 I HN 0.517 nan 8.210 nan 0.000 0.450 79 G N 0.976 109.794 108.800 0.031 0.000 2.882 79 G HA2 0.256 4.217 3.960 0.000 0.000 0.164 79 G HA3 0.256 4.217 3.960 0.000 0.000 0.164 79 G C 0.130 175.039 174.900 0.016 0.000 1.429 79 G CA -0.149 44.962 45.100 0.019 0.000 1.059 79 G HN 0.030 nan 8.290 nan 0.000 0.581 80 E N -0.366 119.841 120.200 0.012 0.000 2.397 80 E HA 0.164 4.514 4.350 0.000 0.000 0.254 80 E C 1.248 177.856 176.600 0.012 0.000 1.231 80 E CA 0.594 57.000 56.400 0.010 0.000 0.954 80 E CB 0.744 30.448 29.700 0.007 0.000 1.024 80 E HN 0.532 nan 8.360 nan 0.000 0.481 81 T N -2.971 111.589 114.554 0.011 0.000 2.990 81 T HA 0.117 4.467 4.350 0.000 0.000 0.250 81 T C 0.231 174.938 174.700 0.012 0.000 1.041 81 T CA -0.143 61.964 62.100 0.012 0.000 1.010 81 T CB 0.492 69.367 68.868 0.012 0.000 1.003 81 T HN 0.184 nan 8.240 nan 0.000 0.499 82 E N 0.234 120.440 120.200 0.011 0.000 2.272 82 E HA 0.497 4.847 4.350 0.000 0.000 0.269 82 E C -1.618 174.987 176.600 0.008 0.000 0.877 82 E CA -0.632 55.775 56.400 0.011 0.000 0.755 82 E CB 2.074 31.780 29.700 0.011 0.000 1.192 82 E HN 0.186 nan 8.360 nan 0.000 0.422 83 C N 2.830 122.135 119.300 0.008 0.000 2.369 83 C HA 0.451 4.911 4.460 0.000 0.000 0.322 83 C C -0.193 174.798 174.990 0.001 0.000 1.258 83 C CA -0.410 58.608 59.018 0.000 0.000 1.487 83 C CB 0.220 27.956 27.740 -0.006 0.000 2.165 83 C HN 0.507 nan 8.230 nan 0.000 0.483 84 V N 7.250 127.162 119.914 -0.005 0.000 2.455 84 V HA 0.301 4.422 4.120 0.000 0.000 0.273 84 V C 0.194 176.270 176.094 -0.030 0.000 1.045 84 V CA -0.016 62.281 62.300 -0.005 0.000 0.976 84 V CB 0.997 32.816 31.823 -0.007 0.000 0.993 84 V HN 0.684 nan 8.190 nan 0.000 0.475 85 V N 5.384 125.278 119.914 -0.033 0.000 2.417 85 V HA 0.546 4.666 4.120 0.000 0.000 0.291 85 V C -0.414 175.604 176.094 -0.126 0.000 1.024 85 V CA -0.682 61.538 62.300 -0.134 0.000 0.861 85 V CB 1.777 33.464 31.823 -0.227 0.000 0.985 85 V HN 1.050 nan 8.190 nan 0.000 0.436 86 E N 4.178 124.279 120.200 -0.164 0.000 2.222 86 E HA 0.695 5.045 4.350 0.000 0.000 0.267 86 E C -1.158 175.344 176.600 -0.162 0.000 0.884 86 E CA -0.629 55.717 56.400 -0.090 0.000 0.764 86 E CB 1.348 31.055 29.700 0.010 0.000 1.169 86 E HN 0.331 nan 8.360 nan 0.000 0.413 87 F N 1.787 121.797 119.950 0.099 0.000 2.378 87 F HA 0.631 5.158 4.527 0.000 0.000 0.325 87 F C 0.749 176.580 175.800 0.051 0.000 1.097 87 F CA -0.137 57.902 58.000 0.065 0.000 1.079 87 F CB 1.111 40.156 39.000 0.075 0.000 1.240 87 F HN 0.584 nan 8.300 nan 0.000 0.519 88 K N -1.626 118.919 120.400 0.242 0.000 3.255 88 K HA 0.554 4.874 4.320 0.000 0.000 0.324 88 K C -1.977 174.685 176.600 0.104 0.000 1.085 88 K CA -1.187 55.184 56.287 0.140 0.000 0.804 88 K CB 1.196 33.753 32.500 0.095 0.000 1.480 88 K HN 0.485 nan 8.250 nan 0.000 0.406 89 T N 0.130 114.725 114.554 0.069 0.000 3.313 89 T HA 0.387 4.738 4.350 0.000 0.000 0.333 89 T C -2.270 172.451 174.700 0.035 0.000 0.904 89 T CA -1.002 61.129 62.100 0.051 0.000 1.079 89 T CB 0.468 69.363 68.868 0.045 0.000 1.017 89 T HN 0.582 nan 8.240 nan 0.000 0.471 90 P HA 0.000 nan 4.420 nan 0.000 0.216 90 P CA 0.000 63.114 63.100 0.023 0.000 0.800 90 P CB 0.000 31.712 31.700 0.020 0.000 0.726