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 3hdk_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEXNLPG XWKPKXIGGI DATA SEQUENCE XGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.720 31.700 0.032 0.000 0.726 2 Q N 1.092 120.902 119.800 0.017 0.000 2.290 2 Q HA 0.654 4.992 4.340 -0.003 0.000 0.259 2 Q C -1.047 174.964 176.000 0.017 0.000 0.941 2 Q CA -0.644 55.167 55.803 0.013 0.000 0.912 2 Q CB 0.910 29.661 28.738 0.021 0.000 1.244 2 Q HN 0.419 nan 8.270 nan 0.000 0.441 3 I N 4.209 124.782 120.570 0.005 0.000 2.355 3 I HA 0.244 4.412 4.170 -0.003 0.000 0.288 3 I C 0.473 176.584 176.117 -0.010 0.000 0.999 3 I CA -0.659 60.645 61.300 0.006 0.000 1.163 3 I CB 1.673 39.671 38.000 -0.003 0.000 1.316 3 I HN 0.705 nan 8.210 nan 0.000 0.454 4 T N 3.604 118.163 114.554 0.008 0.000 2.788 4 T HA 0.455 4.803 4.350 -0.003 0.000 0.280 4 T C 0.469 175.106 174.700 -0.105 0.000 0.984 4 T CA -0.545 61.520 62.100 -0.059 0.000 0.972 4 T CB 1.223 70.114 68.868 0.038 0.000 1.039 4 T HN 0.479 nan 8.240 nan 0.000 0.530 5 L N -0.329 120.722 121.223 -0.287 0.000 3.066 5 L HA 0.328 4.666 4.340 -0.003 0.000 0.265 5 L C 1.187 177.952 176.870 -0.176 0.000 1.232 5 L CA -0.579 54.133 54.840 -0.213 0.000 1.031 5 L CB -0.205 41.712 42.059 -0.236 0.000 1.379 5 L HN 0.771 nan 8.230 nan 0.000 0.563 6 W N 1.818 123.109 121.300 -0.015 0.000 2.358 6 W HA -0.118 4.539 4.660 -0.006 0.000 0.303 6 W C 1.460 177.970 176.519 -0.014 0.000 1.208 6 W CA 0.565 57.902 57.345 -0.015 0.000 1.274 6 W CB 0.205 29.659 29.460 -0.011 0.000 1.138 6 W HN 0.107 nan 8.180 nan 0.000 0.515 7 K N 0.120 120.649 120.400 0.214 0.000 2.306 7 K HA 0.509 4.827 4.320 -0.003 0.000 0.236 7 K C -0.208 176.426 176.600 0.057 0.000 1.013 7 K CA -0.958 55.397 56.287 0.114 0.000 0.857 7 K CB 0.915 33.474 32.500 0.099 0.000 1.214 7 K HN -0.252 nan 8.250 nan 0.000 0.449 8 R N 1.327 121.848 120.500 0.035 0.000 2.538 8 R HA 0.050 4.389 4.340 -0.003 0.000 0.282 8 R C -1.906 174.402 176.300 0.013 0.000 1.009 8 R CA -1.146 54.961 56.100 0.013 0.000 1.063 8 R CB -0.022 30.283 30.300 0.008 0.000 0.945 8 R HN 0.489 nan 8.270 nan 0.000 0.414 9 P HA 0.060 nan 4.420 nan 0.000 0.244 9 P C -0.762 176.538 177.300 0.000 0.000 1.769 9 P CA 0.248 63.347 63.100 -0.000 0.000 1.102 9 P CB 0.082 31.773 31.700 -0.014 0.000 1.937 10 L N 3.399 124.626 121.223 0.007 0.000 2.289 10 L HA 0.533 4.871 4.340 -0.003 0.000 0.285 10 L C 0.877 177.751 176.870 0.008 0.000 1.049 10 L CA -0.831 54.012 54.840 0.005 0.000 0.804 10 L CB 1.661 43.724 42.059 0.007 0.000 1.195 10 L HN 0.124 nan 8.230 nan 0.000 0.428 11 V N -0.735 119.183 119.914 0.005 0.000 3.160 11 V HA 0.617 4.735 4.120 -0.003 0.000 0.310 11 V C -0.148 175.952 176.094 0.009 0.000 1.181 11 V CA -0.654 61.651 62.300 0.009 0.000 1.047 11 V CB 1.997 33.825 31.823 0.009 0.000 1.068 11 V HN 0.619 nan 8.190 nan 0.000 0.441 12 T N 3.782 118.344 114.554 0.013 0.000 2.817 12 T HA 0.685 5.033 4.350 -0.003 0.000 0.293 12 T C 0.022 174.730 174.700 0.014 0.000 0.964 12 T CA 0.142 62.249 62.100 0.012 0.000 1.085 12 T CB 0.395 69.270 68.868 0.013 0.000 0.921 12 T HN 0.900 nan 8.240 nan 0.000 0.502 13 I N 0.196 120.771 120.570 0.009 0.000 3.067 13 I HA 0.798 4.966 4.170 -0.003 0.000 0.312 13 I C -0.389 175.732 176.117 0.005 0.000 1.073 13 I CA -1.576 59.730 61.300 0.011 0.000 1.016 13 I CB 2.164 40.168 38.000 0.007 0.000 1.227 13 I HN 0.369 nan 8.210 nan 0.000 0.456 14 R N 3.054 123.558 120.500 0.006 0.000 2.513 14 R HA 0.759 5.097 4.340 -0.003 0.000 0.301 14 R C -1.897 174.400 176.300 -0.005 0.000 0.968 14 R CA -0.639 55.460 56.100 -0.001 0.000 0.872 14 R CB 1.965 32.266 30.300 0.002 0.000 1.177 14 R HN 0.896 nan 8.270 nan 0.000 0.444 15 I N 2.902 123.464 120.570 -0.014 0.000 2.607 15 I HA 0.372 4.540 4.170 -0.003 0.000 0.290 15 I C 0.464 176.560 176.117 -0.036 0.000 1.129 15 I CA 0.080 61.366 61.300 -0.024 0.000 1.042 15 I CB 2.049 40.031 38.000 -0.029 0.000 1.242 15 I HN 0.884 nan 8.210 nan 0.000 0.421 16 G N 4.522 113.298 108.800 -0.040 0.000 2.258 16 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.274 16 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.274 16 G C 1.050 175.930 174.900 -0.035 0.000 1.021 16 G CA 0.542 45.612 45.100 -0.049 0.000 0.798 16 G HN 2.116 nan 8.290 nan 0.000 0.507 17 G N -2.288 106.498 108.800 -0.024 0.000 2.159 17 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.256 17 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.256 17 G C 0.157 175.046 174.900 -0.018 0.000 0.977 17 G CA 0.979 46.068 45.100 -0.018 0.000 0.652 17 G HN 1.071 nan 8.290 nan 0.000 0.531 18 Q N -0.356 119.431 119.800 -0.021 0.000 2.309 18 Q HA 0.638 4.976 4.340 -0.003 0.000 0.264 18 Q C 0.187 176.177 176.000 -0.015 0.000 1.008 18 Q CA -0.606 55.185 55.803 -0.020 0.000 0.853 18 Q CB 1.979 30.701 28.738 -0.027 0.000 1.314 18 Q HN 0.382 nan 8.270 nan 0.000 0.448 19 L N 2.250 123.467 121.223 -0.011 0.000 2.312 19 L HA 0.517 4.855 4.340 -0.003 0.000 0.281 19 L C 0.145 177.010 176.870 -0.009 0.000 1.070 19 L CA -0.204 54.632 54.840 -0.007 0.000 0.805 19 L CB 0.772 42.828 42.059 -0.004 0.000 1.174 19 L HN 0.374 nan 8.230 nan 0.000 0.434 20 K N 2.041 122.437 120.400 -0.007 0.000 2.495 20 K HA 0.475 4.793 4.320 -0.003 0.000 0.268 20 K C -1.315 175.282 176.600 -0.004 0.000 1.008 20 K CA -1.044 55.238 56.287 -0.008 0.000 0.882 20 K CB 2.518 35.011 32.500 -0.013 0.000 1.443 20 K HN 0.369 nan 8.250 nan 0.000 0.447 21 E N 0.709 120.907 120.200 -0.004 0.000 2.191 21 E HA 0.596 4.944 4.350 -0.003 0.000 0.278 21 E C -1.080 175.518 176.600 -0.004 0.000 0.972 21 E CA -0.586 55.813 56.400 -0.002 0.000 0.804 21 E CB 2.026 31.726 29.700 -0.001 0.000 1.110 21 E HN 0.659 nan 8.360 nan 0.000 0.394 22 A N 2.325 125.144 122.820 -0.002 0.000 2.539 22 A HA 0.551 4.869 4.320 -0.003 0.000 0.296 22 A C -1.454 176.127 177.584 -0.005 0.000 1.073 22 A CA -0.735 51.299 52.037 -0.005 0.000 0.700 22 A CB 1.255 20.253 19.000 -0.005 0.000 1.296 22 A HN 0.435 nan 8.150 nan 0.000 0.405 23 L N 1.712 122.930 121.223 -0.008 0.000 2.265 23 L HA 0.528 4.866 4.340 -0.003 0.000 0.288 23 L C -0.727 176.136 176.870 -0.012 0.000 1.058 23 L CA -0.204 54.630 54.840 -0.010 0.000 0.809 23 L CB 0.544 42.596 42.059 -0.012 0.000 1.179 23 L HN 0.574 nan 8.230 nan 0.000 0.429 24 L N 5.096 126.311 121.223 -0.014 0.000 2.385 24 L HA 0.266 4.604 4.340 -0.003 0.000 0.281 24 L C -0.425 176.432 176.870 -0.021 0.000 1.106 24 L CA -0.006 54.824 54.840 -0.017 0.000 0.856 24 L CB 0.258 42.305 42.059 -0.020 0.000 1.186 24 L HN 0.603 nan 8.230 nan 0.000 0.453 25 D N 1.966 122.354 120.400 -0.020 0.000 2.420 25 D HA 0.103 4.741 4.640 -0.003 0.000 0.255 25 D C 1.179 177.466 176.300 -0.021 0.000 1.185 25 D CA -0.415 53.571 54.000 -0.022 0.000 0.904 25 D CB 1.422 42.209 40.800 -0.022 0.000 1.102 25 D HN 0.573 nan 8.370 nan 0.000 0.534 26 T N -0.220 114.321 114.554 -0.022 0.000 3.007 26 T HA 0.002 4.350 4.350 -0.003 0.000 0.270 26 T C 1.627 176.317 174.700 -0.017 0.000 1.107 26 T CA 0.712 62.802 62.100 -0.017 0.000 1.118 26 T CB 0.038 68.897 68.868 -0.015 0.000 0.889 26 T HN 0.308 nan 8.240 nan 0.000 0.506 27 G N 0.457 109.243 108.800 -0.022 0.000 3.141 27 G HA2 0.530 4.488 3.960 -0.003 0.000 0.218 27 G HA3 0.530 4.488 3.960 -0.003 0.000 0.218 27 G C 0.330 175.215 174.900 -0.024 0.000 1.170 27 G CA -0.029 45.056 45.100 -0.024 0.000 0.769 27 G HN 0.800 nan 8.290 nan 0.000 0.546 28 A N 0.324 123.132 122.820 -0.021 0.000 2.271 28 A HA 0.541 4.859 4.320 -0.003 0.000 0.317 28 A C 0.611 178.189 177.584 -0.010 0.000 1.245 28 A CA -0.502 51.524 52.037 -0.019 0.000 0.857 28 A CB 0.945 19.934 19.000 -0.019 0.000 1.175 28 A HN 0.033 nan 8.150 nan 0.000 0.512 29 D N 0.945 121.341 120.400 -0.007 0.000 2.144 29 D HA -0.046 4.592 4.640 -0.003 0.000 0.199 29 D C 0.097 176.401 176.300 0.006 0.000 0.984 29 D CA 1.644 55.645 54.000 0.002 0.000 0.834 29 D CB 0.288 41.092 40.800 0.007 0.000 0.955 29 D HN 0.640 nan 8.370 nan 0.000 0.465 30 D N -1.110 119.294 120.400 0.006 0.000 2.533 30 D HA 0.303 4.942 4.640 -0.003 0.000 0.247 30 D C -0.451 175.854 176.300 0.008 0.000 1.056 30 D CA -0.397 53.611 54.000 0.013 0.000 1.054 30 D CB 1.498 42.310 40.800 0.020 0.000 1.400 30 D HN -0.286 nan 8.370 nan 0.000 0.533 31 T N 0.452 115.015 114.554 0.015 0.000 2.779 31 T HA 0.498 4.847 4.350 -0.003 0.000 0.280 31 T C -0.386 174.322 174.700 0.014 0.000 0.987 31 T CA -0.514 61.593 62.100 0.012 0.000 0.966 31 T CB 1.179 70.056 68.868 0.016 0.000 0.933 31 T HN 0.045 nan 8.240 nan 0.000 0.442 32 V N 5.377 125.294 119.914 0.005 0.000 2.483 32 V HA 0.532 4.650 4.120 -0.003 0.000 0.297 32 V C -0.624 175.467 176.094 -0.005 0.000 1.027 32 V CA -0.887 61.415 62.300 0.002 0.000 0.855 32 V CB 1.528 33.348 31.823 -0.005 0.000 0.995 32 V HN 0.729 nan 8.190 nan 0.000 0.424 33 I N 2.658 123.224 120.570 -0.006 0.000 2.569 33 I HA 0.494 4.662 4.170 -0.003 0.000 0.296 33 I C 0.438 176.540 176.117 -0.025 0.000 1.028 33 I CA -0.727 60.562 61.300 -0.017 0.000 1.082 33 I CB 2.025 40.011 38.000 -0.022 0.000 1.264 33 I HN 0.573 nan 8.210 nan 0.000 0.429 34 E N 2.444 122.628 120.200 -0.027 0.000 2.422 34 E HA -0.013 4.335 4.350 -0.003 0.000 0.260 34 E C 0.126 176.702 176.600 -0.040 0.000 1.108 34 E CA 0.002 56.383 56.400 -0.030 0.000 0.943 34 E CB 0.742 30.427 29.700 -0.025 0.000 0.961 34 E HN 0.460 nan 8.360 nan 0.000 0.443 38 L N 1.791 122.854 121.223 -0.267 0.000 2.453 38 L HA 0.283 4.621 4.340 -0.003 0.000 0.272 38 L C -1.713 174.982 176.870 -0.292 0.000 1.182 38 L CA -0.910 53.688 54.840 -0.403 0.000 0.858 38 L CB 0.145 41.706 42.059 -0.830 0.000 1.120 38 L HN -0.004 nan 8.230 nan 0.000 0.474 39 P HA 0.542 nan 4.420 nan 0.000 0.277 39 P C -0.221 177.156 177.300 0.128 0.000 1.240 39 P CA -0.147 62.966 63.100 0.022 0.000 0.798 39 P CB 1.384 33.092 31.700 0.013 0.000 0.979 43 K N 1.460 121.902 120.400 0.070 0.000 2.259 43 K HA 0.651 4.969 4.320 -0.003 0.000 0.249 43 K C -2.691 174.072 176.600 0.273 0.000 0.942 43 K CA -1.789 54.528 56.287 0.049 0.000 0.816 43 K CB 2.681 35.172 32.500 -0.016 0.000 1.155 43 K HN -0.049 nan 8.250 nan 0.000 0.428 44 P HA 0.133 nan 4.420 nan 0.000 0.271 44 P C -1.074 176.304 177.300 0.129 0.000 1.218 44 P CA -0.139 63.127 63.100 0.276 0.000 0.780 44 P CB 1.013 32.855 31.700 0.236 0.000 0.901 48 G N 0.174 108.746 108.800 -0.381 0.000 2.680 48 G HA2 0.985 4.943 3.960 -0.003 0.000 0.290 48 G HA3 0.985 4.943 3.960 -0.003 0.000 0.290 48 G C -0.821 173.756 174.900 -0.537 0.000 1.355 48 G CA -0.411 44.070 45.100 -1.032 0.000 0.903 48 G HN 1.515 nan 8.290 nan 0.000 0.474 49 G N -1.140 107.372 108.800 -0.481 0.000 2.529 49 G HA2 0.458 4.416 3.960 -0.003 0.000 0.238 49 G HA3 0.458 4.416 3.960 -0.003 0.000 0.238 49 G C -0.386 174.394 174.900 -0.200 0.000 1.207 49 G CA -0.744 44.202 45.100 -0.258 0.000 0.928 49 G HN 0.701 nan 8.290 nan 0.000 0.495 53 F N 0.492 120.443 119.950 0.001 0.000 2.538 53 F HA 0.794 5.321 4.527 -0.001 0.000 0.325 53 F C 0.521 176.322 175.800 0.000 0.000 1.066 53 F CA -0.797 57.204 58.000 0.001 0.000 0.946 53 F CB 2.132 41.133 39.000 0.003 0.000 1.199 53 F HN 0.544 nan 8.300 nan 0.000 0.473 54 I N -0.839 119.831 120.570 0.166 0.000 2.785 54 I HA 0.577 4.745 4.170 -0.003 0.000 0.302 54 I C -0.958 175.223 176.117 0.107 0.000 1.069 54 I CA -1.147 60.214 61.300 0.102 0.000 1.045 54 I CB 2.062 40.086 38.000 0.040 0.000 1.236 54 I HN 0.425 nan 8.210 nan 0.000 0.429 55 K N 3.756 124.198 120.400 0.070 0.000 2.249 55 K HA 0.642 4.960 4.320 -0.003 0.000 0.280 55 K C -0.711 175.897 176.600 0.014 0.000 1.033 55 K CA -0.530 55.788 56.287 0.053 0.000 0.946 55 K CB 1.230 33.757 32.500 0.045 0.000 1.005 55 K HN 0.669 nan 8.250 nan 0.000 0.469 56 V N 0.638 120.556 119.914 0.007 0.000 3.160 56 V HA 0.609 4.727 4.120 -0.003 0.000 0.310 56 V C -1.076 174.961 176.094 -0.096 0.000 1.181 56 V CA -1.273 60.999 62.300 -0.048 0.000 1.047 56 V CB 1.875 33.690 31.823 -0.012 0.000 1.068 56 V HN 0.739 nan 8.190 nan 0.000 0.441 57 R N 1.634 121.996 120.500 -0.230 0.000 2.255 57 R HA 0.470 4.808 4.340 -0.003 0.000 0.326 57 R C -0.675 175.502 176.300 -0.205 0.000 0.986 57 R CA -0.438 55.415 56.100 -0.412 0.000 0.847 57 R CB 1.821 31.449 30.300 -1.120 0.000 1.111 57 R HN 0.895 nan 8.270 nan 0.000 0.452 58 Q N 3.568 123.308 119.800 -0.100 0.000 2.296 58 Q HA 0.192 4.530 4.340 -0.003 0.000 0.257 58 Q C -1.398 174.479 176.000 -0.205 0.000 0.942 58 Q CA -0.346 55.424 55.803 -0.055 0.000 0.939 58 Q CB 0.714 29.463 28.738 0.019 0.000 1.198 58 Q HN 0.513 nan 8.270 nan 0.000 0.429 59 Y N 2.354 122.715 120.300 0.100 0.000 2.377 59 Y HA 0.321 4.868 4.550 -0.004 0.000 0.339 59 Y C -0.256 175.687 175.900 0.072 0.000 1.011 59 Y CA -0.737 57.427 58.100 0.107 0.000 1.093 59 Y CB 1.620 40.123 38.460 0.071 0.000 1.201 59 Y HN 0.598 nan 8.280 nan 0.000 0.455 60 D N 2.311 122.827 120.400 0.193 0.000 2.272 60 D HA 0.193 4.831 4.640 -0.003 0.000 0.247 60 D C -0.425 175.943 176.300 0.114 0.000 0.990 60 D CA -0.303 53.771 54.000 0.123 0.000 0.931 60 D CB 1.290 42.138 40.800 0.079 0.000 1.195 60 D HN 0.492 nan 8.370 nan 0.000 0.477 61 Q N 0.159 120.007 119.800 0.081 0.000 2.463 61 Q HA -0.162 4.176 4.340 -0.003 0.000 0.299 61 Q C -0.597 175.441 176.000 0.062 0.000 1.353 61 Q CA 0.621 56.462 55.803 0.062 0.000 0.828 61 Q CB -1.163 27.607 28.738 0.055 0.000 1.157 61 Q HN 0.417 nan 8.270 nan 0.000 0.436 62 I N 2.062 122.671 120.570 0.065 0.000 2.315 62 I HA 0.256 4.424 4.170 -0.003 0.000 0.291 62 I C -1.766 174.369 176.117 0.030 0.000 1.006 62 I CA -2.317 59.010 61.300 0.045 0.000 1.265 62 I CB 0.861 38.890 38.000 0.047 0.000 1.387 62 I HN -0.108 nan 8.210 nan 0.000 0.475 63 P HA 0.175 nan 4.420 nan 0.000 0.271 63 P C -0.673 176.634 177.300 0.012 0.000 1.220 63 P CA -0.046 63.064 63.100 0.017 0.000 0.768 63 P CB 0.929 32.637 31.700 0.013 0.000 0.848 64 V N 3.197 123.121 119.914 0.017 0.000 2.524 64 V HA 0.256 4.374 4.120 -0.003 0.000 0.297 64 V C 0.151 176.260 176.094 0.024 0.000 1.035 64 V CA -0.650 61.659 62.300 0.015 0.000 0.867 64 V CB 1.625 33.457 31.823 0.015 0.000 1.004 64 V HN 0.490 nan 8.190 nan 0.000 0.426 65 E N 4.203 124.416 120.200 0.023 0.000 2.229 65 E HA 0.646 4.994 4.350 -0.003 0.000 0.283 65 E C -0.983 175.643 176.600 0.043 0.000 1.030 65 E CA -0.248 56.173 56.400 0.035 0.000 0.836 65 E CB 1.061 30.775 29.700 0.024 0.000 1.068 65 E HN 0.623 nan 8.360 nan 0.000 0.401 69 H N 1.622 120.694 119.070 0.003 0.000 2.552 69 H HA 0.517 5.071 4.556 -0.003 0.000 0.311 69 H C -0.029 175.301 175.328 0.004 0.000 1.071 69 H CA -0.067 55.983 56.048 0.004 0.000 1.307 69 H CB 1.129 30.893 29.762 0.004 0.000 1.416 69 H HN -0.024 nan 8.280 nan 0.000 0.464 70 K N 2.462 122.909 120.400 0.079 0.000 2.297 70 K HA 0.614 4.932 4.320 -0.003 0.000 0.286 70 K C -0.372 176.264 176.600 0.059 0.000 1.053 70 K CA -0.486 55.832 56.287 0.052 0.000 0.940 70 K CB 1.285 33.798 32.500 0.023 0.000 1.019 70 K HN 0.620 nan 8.250 nan 0.000 0.475 71 A N 3.499 126.348 122.820 0.048 0.000 2.387 71 A HA 0.826 5.144 4.320 -0.003 0.000 0.303 71 A C -1.193 176.409 177.584 0.031 0.000 1.145 71 A CA -0.863 51.198 52.037 0.039 0.000 0.801 71 A CB 1.182 20.203 19.000 0.036 0.000 1.342 71 A HN 0.799 nan 8.150 nan 0.000 0.440 72 I N -0.216 120.372 120.570 0.029 0.000 2.627 72 I HA 0.658 4.826 4.170 -0.003 0.000 0.288 72 I C -0.218 175.919 176.117 0.032 0.000 1.202 72 I CA 0.384 61.701 61.300 0.030 0.000 1.050 72 I CB 1.693 39.709 38.000 0.028 0.000 1.264 72 I HN 1.228 nan 8.210 nan 0.000 0.429 73 G N 3.674 112.497 108.800 0.038 0.000 2.427 73 G HA2 0.297 4.255 3.960 -0.003 0.000 0.306 73 G HA3 0.297 4.255 3.960 -0.003 0.000 0.306 73 G C -1.334 173.600 174.900 0.056 0.000 1.280 73 G CA -0.540 44.585 45.100 0.042 0.000 0.837 73 G HN 0.426 nan 8.290 nan 0.000 0.482 74 T N 0.434 115.022 114.554 0.057 0.000 2.851 74 T HA 0.503 4.851 4.350 -0.003 0.000 0.298 74 T C -0.146 174.599 174.700 0.075 0.000 0.977 74 T CA 0.082 62.227 62.100 0.074 0.000 1.126 74 T CB 1.203 70.108 68.868 0.061 0.000 0.916 74 T HN 0.535 nan 8.240 nan 0.000 0.529 75 V N 5.175 125.154 119.914 0.110 0.000 2.540 75 V HA 0.455 4.573 4.120 -0.003 0.000 0.302 75 V C -0.246 175.931 176.094 0.138 0.000 1.035 75 V CA -0.916 61.442 62.300 0.098 0.000 0.873 75 V CB 1.714 33.581 31.823 0.074 0.000 0.992 75 V HN 0.706 nan 8.190 nan 0.000 0.428 76 L N 4.930 126.205 121.223 0.086 0.000 2.295 76 L HA 0.662 5.000 4.340 -0.003 0.000 0.285 76 L C -0.608 176.295 176.870 0.055 0.000 1.035 76 L CA -0.770 54.116 54.840 0.076 0.000 0.806 76 L CB 1.750 43.834 42.059 0.041 0.000 1.214 76 L HN 0.317 nan 8.230 nan 0.000 0.426 77 V N 2.392 122.340 119.914 0.057 0.000 2.384 77 V HA 0.910 5.028 4.120 -0.003 0.000 0.287 77 V C 0.418 176.482 176.094 -0.050 0.000 1.020 77 V CA -0.148 62.153 62.300 0.003 0.000 0.850 77 V CB 1.280 33.111 31.823 0.013 0.000 0.987 77 V HN 0.997 nan 8.190 nan 0.000 0.436 78 G N 5.638 114.412 108.800 -0.043 0.000 2.488 78 G HA2 0.538 4.496 3.960 -0.003 0.000 0.301 78 G HA3 0.538 4.496 3.960 -0.003 0.000 0.301 78 G C -3.398 171.483 174.900 -0.032 0.000 1.339 78 G CA -0.775 44.296 45.100 -0.047 0.000 0.803 78 G HN 0.417 nan 8.290 nan 0.000 0.482 79 P HA 0.345 nan 4.420 nan 0.000 0.280 79 P C -0.572 176.718 177.300 -0.016 0.000 1.300 79 P CA 0.331 63.419 63.100 -0.019 0.000 0.785 79 P CB 1.248 32.939 31.700 -0.014 0.000 0.874 80 T N 3.841 118.384 114.554 -0.018 0.000 2.912 80 T HA 0.441 4.789 4.350 -0.003 0.000 0.299 80 T C -1.752 172.939 174.700 -0.016 0.000 1.052 80 T CA -2.295 59.794 62.100 -0.017 0.000 0.996 80 T CB 1.483 70.340 68.868 -0.019 0.000 1.070 80 T HN 0.072 nan 8.240 nan 0.000 0.465 81 P HA 0.034 nan 4.420 nan 0.000 0.219 81 P C -0.002 177.291 177.300 -0.013 0.000 1.146 81 P CA 0.724 63.816 63.100 -0.013 0.000 0.808 81 P CB 0.064 31.757 31.700 -0.013 0.000 0.779 82 V N -0.452 119.453 119.914 -0.014 0.000 2.808 82 V HA 0.296 4.414 4.120 -0.003 0.000 0.308 82 V C -0.291 175.794 176.094 -0.014 0.000 1.099 82 V CA -1.258 61.035 62.300 -0.013 0.000 0.920 82 V CB 1.794 33.609 31.823 -0.013 0.000 1.014 82 V HN -0.128 nan 8.190 nan 0.000 0.425 83 N N 2.801 121.493 118.700 -0.013 0.000 2.492 83 N HA 0.498 5.236 4.740 -0.003 0.000 0.262 83 N C -0.772 174.731 175.510 -0.012 0.000 1.202 83 N CA 0.206 53.248 53.050 -0.013 0.000 0.926 83 N CB 1.198 39.678 38.487 -0.012 0.000 1.078 83 N HN 0.644 nan 8.380 nan 0.000 0.454 84 I N 2.724 123.287 120.570 -0.011 0.000 2.447 84 I HA 0.265 4.433 4.170 -0.003 0.000 0.287 84 I C -0.445 175.667 176.117 -0.008 0.000 1.023 84 I CA -0.684 60.609 61.300 -0.012 0.000 1.083 84 I CB 1.732 39.722 38.000 -0.015 0.000 1.245 84 I HN 0.167 nan 8.210 nan 0.000 0.434 85 I N 5.497 126.062 120.570 -0.008 0.000 2.304 85 I HA 0.371 4.539 4.170 -0.003 0.000 0.291 85 I C 0.870 176.982 176.117 -0.008 0.000 1.018 85 I CA 0.086 61.382 61.300 -0.006 0.000 1.260 85 I CB 0.612 38.608 38.000 -0.006 0.000 1.390 85 I HN 0.615 nan 8.210 nan 0.000 0.475 86 G N 5.838 114.636 108.800 -0.004 0.000 2.557 86 G HA2 0.391 4.349 3.960 -0.003 0.000 0.302 86 G HA3 0.391 4.349 3.960 -0.003 0.000 0.302 86 G C 0.846 175.744 174.900 -0.003 0.000 1.311 86 G CA -0.521 44.577 45.100 -0.004 0.000 1.030 86 G HN 0.566 nan 8.290 nan 0.000 0.509 87 R N 0.091 120.590 120.500 -0.002 0.000 2.148 87 R HA -0.113 4.225 4.340 -0.003 0.000 0.227 87 R C 2.392 178.694 176.300 0.003 0.000 1.103 87 R CA 1.296 57.395 56.100 -0.001 0.000 0.983 87 R CB -0.128 30.172 30.300 -0.000 0.000 0.874 87 R HN 0.696 nan 8.270 nan 0.000 0.451 88 N N 1.303 120.007 118.700 0.007 0.000 2.205 88 N HA -0.193 4.545 4.740 -0.003 0.000 0.186 88 N C 1.562 177.080 175.510 0.012 0.000 1.015 88 N CA 1.471 54.528 53.050 0.012 0.000 0.862 88 N CB -0.283 38.215 38.487 0.018 0.000 0.986 88 N HN 0.289 nan 8.380 nan 0.000 0.429 89 L N -0.134 121.095 121.223 0.010 0.000 2.357 89 L HA 0.189 4.527 4.340 -0.003 0.000 0.211 89 L C 2.482 179.352 176.870 -0.000 0.000 1.075 89 L CA 0.079 54.924 54.840 0.009 0.000 0.830 89 L CB -0.257 41.809 42.059 0.012 0.000 0.996 89 L HN -0.012 nan 8.230 nan 0.000 0.467 90 L N 0.250 121.469 121.223 -0.007 0.000 2.079 90 L HA -0.191 4.147 4.340 -0.003 0.000 0.210 90 L C 2.824 179.683 176.870 -0.019 0.000 1.081 90 L CA 1.939 56.767 54.840 -0.019 0.000 0.752 90 L CB -1.094 40.953 42.059 -0.020 0.000 0.896 90 L HN 0.445 nan 8.230 nan 0.000 0.433 91 T N -3.447 111.103 114.554 -0.008 0.000 2.867 91 T HA -0.213 4.135 4.350 -0.003 0.000 0.268 91 T C 1.727 176.427 174.700 -0.001 0.000 1.057 91 T CA 0.932 63.029 62.100 -0.005 0.000 1.136 91 T CB -0.283 68.586 68.868 0.001 0.000 0.874 91 T HN 0.401 nan 8.240 nan 0.000 0.466 92 Q N 0.868 120.671 119.800 0.005 0.000 2.369 92 Q HA 0.158 4.496 4.340 -0.003 0.000 0.206 92 Q C 2.142 178.153 176.000 0.019 0.000 0.963 92 Q CA 1.024 56.836 55.803 0.015 0.000 0.894 92 Q CB -0.378 28.372 28.738 0.021 0.000 0.965 92 Q HN 0.859 nan 8.270 nan 0.000 0.475 93 I N -4.293 116.276 120.570 -0.002 0.000 3.976 93 I HA 0.413 4.581 4.170 -0.003 0.000 0.337 93 I C 0.679 176.759 176.117 -0.061 0.000 1.359 93 I CA -0.023 61.263 61.300 -0.023 0.000 1.098 93 I CB 0.132 38.084 38.000 -0.081 0.000 1.027 93 I HN 0.042 nan 8.210 nan 0.000 0.394 97 L N 1.749 122.987 121.223 0.025 0.000 2.334 97 L HA 0.660 4.999 4.340 -0.003 0.000 0.277 97 L C -0.172 176.748 176.870 0.083 0.000 1.075 97 L CA -0.736 54.144 54.840 0.065 0.000 0.804 97 L CB 1.047 43.169 42.059 0.106 0.000 1.174 97 L HN 0.721 nan 8.230 nan 0.000 0.438 98 N N 2.612 121.383 118.700 0.120 0.000 2.310 98 N HA 0.722 5.460 4.740 -0.003 0.000 0.292 98 N C -1.220 174.426 175.510 0.227 0.000 1.049 98 N CA -0.485 52.615 53.050 0.082 0.000 0.849 98 N CB 2.045 40.550 38.487 0.029 0.000 1.532 98 N HN 0.417 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574