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 3dck_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVIEEXNLPG XWKPKXIGGI DATA SEQUENCE GGFIKVRQYD 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 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.723 31.700 0.038 0.000 0.726 2 Q N 0.548 120.358 119.800 0.016 0.000 2.271 2 Q HA 0.686 5.024 4.340 -0.002 0.000 0.258 2 Q C -1.155 174.854 176.000 0.015 0.000 0.936 2 Q CA -0.667 55.143 55.803 0.011 0.000 0.909 2 Q CB 0.989 29.738 28.738 0.017 0.000 1.253 2 Q HN 0.386 nan 8.270 nan 0.000 0.440 3 I N 3.732 124.304 120.570 0.004 0.000 2.410 3 I HA 0.233 4.402 4.170 -0.002 0.000 0.286 3 I C 0.283 176.395 176.117 -0.009 0.000 1.009 3 I CA -0.595 60.708 61.300 0.006 0.000 1.111 3 I CB 1.941 39.940 38.000 -0.002 0.000 1.262 3 I HN 0.712 nan 8.210 nan 0.000 0.443 4 T N 3.503 118.061 114.554 0.007 0.000 2.816 4 T HA 0.475 4.824 4.350 -0.002 0.000 0.282 4 T C 0.467 175.123 174.700 -0.073 0.000 0.993 4 T CA -0.500 61.570 62.100 -0.050 0.000 0.994 4 T CB 1.143 70.023 68.868 0.021 0.000 1.025 4 T HN 0.476 nan 8.240 nan 0.000 0.529 5 L N -0.269 120.826 121.223 -0.213 0.000 3.066 5 L HA 0.334 4.672 4.340 -0.002 0.000 0.265 5 L C 1.262 178.065 176.870 -0.111 0.000 1.232 5 L CA -0.586 54.160 54.840 -0.158 0.000 1.031 5 L CB -0.193 41.749 42.059 -0.194 0.000 1.379 5 L HN 0.771 nan 8.230 nan 0.000 0.563 6 W N 1.892 123.183 121.300 -0.015 0.000 2.363 6 W HA -0.123 4.534 4.660 -0.005 0.000 0.296 6 W C 1.415 177.926 176.519 -0.014 0.000 1.212 6 W CA 0.564 57.900 57.345 -0.014 0.000 1.260 6 W CB 0.208 29.662 29.460 -0.010 0.000 1.131 6 W HN 0.113 nan 8.180 nan 0.000 0.530 7 K N -0.089 120.437 120.400 0.210 0.000 2.346 7 K HA 0.542 4.861 4.320 -0.002 0.000 0.238 7 K C -0.338 176.299 176.600 0.062 0.000 1.039 7 K CA -1.024 55.331 56.287 0.113 0.000 0.861 7 K CB 0.885 33.441 32.500 0.094 0.000 1.278 7 K HN -0.267 nan 8.250 nan 0.000 0.460 8 R N 1.355 121.877 120.500 0.037 0.000 2.538 8 R HA 0.044 4.383 4.340 -0.002 0.000 0.282 8 R C -1.910 174.400 176.300 0.016 0.000 1.009 8 R CA -1.089 55.021 56.100 0.016 0.000 1.063 8 R CB -0.067 30.239 30.300 0.010 0.000 0.945 8 R HN 0.470 nan 8.270 nan 0.000 0.414 9 P HA 0.047 nan 4.420 nan 0.000 0.244 9 P C -0.815 176.487 177.300 0.002 0.000 1.769 9 P CA 0.214 63.316 63.100 0.003 0.000 1.102 9 P CB 0.097 31.791 31.700 -0.011 0.000 1.937 10 L N 3.446 124.674 121.223 0.008 0.000 2.292 10 L HA 0.494 4.832 4.340 -0.002 0.000 0.284 10 L C 0.909 177.783 176.870 0.008 0.000 1.065 10 L CA -0.801 54.043 54.840 0.005 0.000 0.806 10 L CB 1.484 43.547 42.059 0.007 0.000 1.175 10 L HN 0.124 nan 8.230 nan 0.000 0.431 11 V N -0.749 119.168 119.914 0.005 0.000 3.141 11 V HA 0.619 4.737 4.120 -0.002 0.000 0.312 11 V C -0.047 176.052 176.094 0.009 0.000 1.157 11 V CA -0.695 61.611 62.300 0.009 0.000 1.041 11 V CB 1.882 33.710 31.823 0.009 0.000 1.071 11 V HN 0.611 nan 8.190 nan 0.000 0.441 12 T N 3.554 118.116 114.554 0.013 0.000 2.856 12 T HA 0.691 5.040 4.350 -0.002 0.000 0.292 12 T C -0.041 174.667 174.700 0.013 0.000 0.980 12 T CA 0.188 62.294 62.100 0.010 0.000 1.091 12 T CB 0.442 69.317 68.868 0.012 0.000 0.936 12 T HN 0.921 nan 8.240 nan 0.000 0.503 13 I N 0.076 120.650 120.570 0.006 0.000 3.002 13 I HA 0.812 4.981 4.170 -0.002 0.000 0.310 13 I C -0.530 175.587 176.117 0.000 0.000 1.087 13 I CA -1.567 59.736 61.300 0.006 0.000 1.017 13 I CB 2.298 40.299 38.000 0.001 0.000 1.226 13 I HN 0.401 nan 8.210 nan 0.000 0.443 14 R N 4.061 124.561 120.500 0.000 0.000 2.480 14 R HA 0.818 5.157 4.340 -0.002 0.000 0.306 14 R C -1.808 174.484 176.300 -0.013 0.000 0.958 14 R CA -0.662 55.434 56.100 -0.007 0.000 0.861 14 R CB 1.866 32.164 30.300 -0.003 0.000 1.171 14 R HN 0.918 nan 8.270 nan 0.000 0.445 15 I N 3.105 123.661 120.570 -0.024 0.000 2.680 15 I HA 0.380 4.548 4.170 -0.002 0.000 0.291 15 I C 0.268 176.355 176.117 -0.051 0.000 1.244 15 I CA 0.113 61.389 61.300 -0.039 0.000 1.042 15 I CB 2.057 40.028 38.000 -0.048 0.000 1.277 15 I HN 0.883 nan 8.210 nan 0.000 0.423 16 G N 4.481 113.247 108.800 -0.056 0.000 2.203 16 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.263 16 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.263 16 G C 1.070 175.946 174.900 -0.040 0.000 1.012 16 G CA 0.506 45.569 45.100 -0.062 0.000 0.749 16 G HN 2.191 nan 8.290 nan 0.000 0.512 17 G N -1.961 106.822 108.800 -0.028 0.000 2.153 17 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.252 17 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.252 17 G C 0.143 175.031 174.900 -0.020 0.000 0.994 17 G CA 1.132 46.221 45.100 -0.020 0.000 0.698 17 G HN 1.212 nan 8.290 nan 0.000 0.521 18 Q N -0.689 119.095 119.800 -0.025 0.000 2.342 18 Q HA 0.653 4.991 4.340 -0.002 0.000 0.267 18 Q C 0.016 176.005 176.000 -0.019 0.000 1.038 18 Q CA -0.841 54.949 55.803 -0.023 0.000 0.832 18 Q CB 2.196 30.917 28.738 -0.029 0.000 1.323 18 Q HN 0.294 nan 8.270 nan 0.000 0.448 19 L N 2.224 123.438 121.223 -0.014 0.000 2.305 19 L HA 0.468 4.806 4.340 -0.002 0.000 0.281 19 L C -0.112 176.751 176.870 -0.012 0.000 1.085 19 L CA -0.020 54.813 54.840 -0.010 0.000 0.813 19 L CB 0.699 42.755 42.059 -0.006 0.000 1.157 19 L HN 0.439 nan 8.230 nan 0.000 0.436 20 K N 2.399 122.792 120.400 -0.011 0.000 2.512 20 K HA 0.441 4.760 4.320 -0.002 0.000 0.263 20 K C -1.265 175.331 176.600 -0.007 0.000 0.966 20 K CA -0.896 55.384 56.287 -0.012 0.000 0.851 20 K CB 2.674 35.163 32.500 -0.018 0.000 1.395 20 K HN 0.454 nan 8.250 nan 0.000 0.440 21 E N 0.684 120.880 120.200 -0.007 0.000 2.231 21 E HA 0.605 4.953 4.350 -0.002 0.000 0.277 21 E C -1.180 175.416 176.600 -0.006 0.000 0.999 21 E CA -0.697 55.700 56.400 -0.004 0.000 0.827 21 E CB 1.926 31.625 29.700 -0.001 0.000 1.101 21 E HN 0.578 nan 8.360 nan 0.000 0.393 22 A N 2.543 125.361 122.820 -0.005 0.000 2.572 22 A HA 0.501 4.819 4.320 -0.002 0.000 0.295 22 A C -1.634 175.946 177.584 -0.006 0.000 1.072 22 A CA -0.718 51.315 52.037 -0.007 0.000 0.691 22 A CB 1.203 20.198 19.000 -0.008 0.000 1.291 22 A HN 0.487 nan 8.150 nan 0.000 0.404 23 L N 1.822 123.039 121.223 -0.009 0.000 2.275 23 L HA 0.545 4.884 4.340 -0.002 0.000 0.288 23 L C -0.728 176.134 176.870 -0.013 0.000 1.046 23 L CA -0.267 54.567 54.840 -0.010 0.000 0.805 23 L CB 0.654 42.706 42.059 -0.011 0.000 1.193 23 L HN 0.596 nan 8.230 nan 0.000 0.426 24 L N 5.578 126.793 121.223 -0.014 0.000 2.385 24 L HA 0.237 4.576 4.340 -0.002 0.000 0.281 24 L C 0.068 176.927 176.870 -0.020 0.000 1.106 24 L CA 0.254 55.084 54.840 -0.018 0.000 0.856 24 L CB -0.054 41.992 42.059 -0.021 0.000 1.186 24 L HN 0.720 nan 8.230 nan 0.000 0.453 25 N N 1.268 119.957 118.700 -0.019 0.000 2.623 25 N HA 0.090 4.829 4.740 -0.002 0.000 0.256 25 N C 1.105 176.604 175.510 -0.019 0.000 1.045 25 N CA -0.221 52.816 53.050 -0.021 0.000 0.863 25 N CB 1.015 39.490 38.487 -0.020 0.000 1.182 25 N HN 0.644 nan 8.380 nan 0.000 0.523 26 T N -0.656 113.886 114.554 -0.020 0.000 2.977 26 T HA -0.057 4.292 4.350 -0.002 0.000 0.271 26 T C 1.555 176.246 174.700 -0.016 0.000 1.105 26 T CA 0.919 63.010 62.100 -0.016 0.000 1.116 26 T CB -0.096 68.764 68.868 -0.014 0.000 0.878 26 T HN 0.420 nan 8.240 nan 0.000 0.509 27 G N 0.376 109.163 108.800 -0.022 0.000 3.141 27 G HA2 0.539 4.498 3.960 -0.002 0.000 0.218 27 G HA3 0.539 4.498 3.960 -0.002 0.000 0.218 27 G C 0.303 175.189 174.900 -0.025 0.000 1.170 27 G CA -0.019 45.067 45.100 -0.024 0.000 0.769 27 G HN 0.818 nan 8.290 nan 0.000 0.546 28 A N 0.252 123.059 122.820 -0.020 0.000 2.287 28 A HA 0.558 4.877 4.320 -0.002 0.000 0.317 28 A C 0.475 178.053 177.584 -0.010 0.000 1.220 28 A CA -0.511 51.514 52.037 -0.019 0.000 0.835 28 A CB 1.066 20.055 19.000 -0.018 0.000 1.180 28 A HN 0.020 nan 8.150 nan 0.000 0.500 29 D N 0.844 121.240 120.400 -0.006 0.000 2.183 29 D HA -0.017 4.621 4.640 -0.002 0.000 0.203 29 D C 0.014 176.319 176.300 0.008 0.000 0.969 29 D CA 1.553 55.555 54.000 0.003 0.000 0.842 29 D CB 0.303 41.108 40.800 0.008 0.000 0.957 29 D HN 0.610 nan 8.370 nan 0.000 0.484 30 D N -0.945 119.460 120.400 0.008 0.000 2.497 30 D HA 0.303 4.941 4.640 -0.002 0.000 0.243 30 D C -0.379 175.927 176.300 0.011 0.000 1.039 30 D CA -0.368 53.642 54.000 0.016 0.000 1.052 30 D CB 1.519 42.335 40.800 0.026 0.000 1.344 30 D HN -0.284 nan 8.370 nan 0.000 0.553 31 T N 0.425 114.989 114.554 0.017 0.000 2.794 31 T HA 0.499 4.848 4.350 -0.002 0.000 0.280 31 T C -0.319 174.390 174.700 0.015 0.000 0.987 31 T CA -0.506 61.601 62.100 0.011 0.000 0.993 31 T CB 1.083 69.959 68.868 0.012 0.000 0.939 31 T HN 0.028 nan 8.240 nan 0.000 0.449 32 V N 5.287 125.204 119.914 0.004 0.000 2.483 32 V HA 0.509 4.627 4.120 -0.002 0.000 0.297 32 V C -0.639 175.451 176.094 -0.007 0.000 1.027 32 V CA -0.919 61.383 62.300 0.004 0.000 0.855 32 V CB 1.587 33.408 31.823 -0.002 0.000 0.995 32 V HN 0.722 nan 8.190 nan 0.000 0.424 33 I N 2.582 123.146 120.570 -0.011 0.000 2.530 33 I HA 0.491 4.660 4.170 -0.002 0.000 0.297 33 I C 0.474 176.573 176.117 -0.030 0.000 1.011 33 I CA -0.825 60.460 61.300 -0.025 0.000 1.107 33 I CB 1.818 39.793 38.000 -0.041 0.000 1.285 33 I HN 0.576 nan 8.210 nan 0.000 0.436 34 E N 2.858 123.040 120.200 -0.031 0.000 2.459 34 E HA -0.091 4.258 4.350 -0.002 0.000 0.264 34 E C 0.184 176.758 176.600 -0.043 0.000 1.055 34 E CA 0.209 56.590 56.400 -0.032 0.000 0.957 34 E CB 0.518 30.201 29.700 -0.028 0.000 0.952 34 E HN 0.520 nan 8.360 nan 0.000 0.448 38 L N 2.054 123.166 121.223 -0.185 0.000 2.453 38 L HA 0.356 4.695 4.340 -0.002 0.000 0.272 38 L C -1.765 175.091 176.870 -0.025 0.000 1.182 38 L CA -1.167 53.500 54.840 -0.288 0.000 0.858 38 L CB 0.134 41.685 42.059 -0.845 0.000 1.120 38 L HN 0.264 nan 8.230 nan 0.000 0.474 39 P HA 0.480 nan 4.420 nan 0.000 0.274 39 P C -0.061 177.398 177.300 0.266 0.000 1.231 39 P CA -0.074 63.116 63.100 0.150 0.000 0.790 39 P CB 1.280 33.029 31.700 0.081 0.000 0.951 43 K N 1.709 122.161 120.400 0.086 0.000 2.395 43 K HA 0.709 5.028 4.320 -0.002 0.000 0.247 43 K C -2.797 173.954 176.600 0.252 0.000 0.973 43 K CA -1.846 54.471 56.287 0.049 0.000 0.828 43 K CB 2.856 35.338 32.500 -0.030 0.000 1.272 43 K HN -0.004 nan 8.250 nan 0.000 0.439 44 P HA 0.163 nan 4.420 nan 0.000 0.275 44 P C -1.229 176.138 177.300 0.113 0.000 1.228 44 P CA -0.162 63.060 63.100 0.203 0.000 0.786 44 P CB 1.085 32.885 31.700 0.168 0.000 0.927 48 G N 1.147 109.637 108.800 -0.517 0.000 2.730 48 G HA2 0.965 4.924 3.960 -0.002 0.000 0.289 48 G HA3 0.965 4.924 3.960 -0.002 0.000 0.289 48 G C -0.777 173.786 174.900 -0.562 0.000 1.341 48 G CA -0.528 43.888 45.100 -1.140 0.000 0.932 48 G HN 1.392 nan 8.290 nan 0.000 0.481 49 G N -1.314 107.198 108.800 -0.479 0.000 2.450 49 G HA2 0.406 4.364 3.960 -0.002 0.000 0.273 49 G HA3 0.406 4.364 3.960 -0.002 0.000 0.273 49 G C -0.954 173.832 174.900 -0.191 0.000 1.221 49 G CA -0.906 44.044 45.100 -0.251 0.000 0.900 49 G HN 0.737 nan 8.290 nan 0.000 0.483 50 I N 1.936 122.436 120.570 -0.116 0.000 2.741 50 I HA 0.256 4.425 4.170 -0.002 0.000 0.288 50 I C 1.651 177.725 176.117 -0.071 0.000 1.192 50 I CA 2.298 63.552 61.300 -0.076 0.000 1.426 50 I CB 0.564 38.532 38.000 -0.054 0.000 1.367 50 I HN 1.508 nan 8.210 nan 0.000 0.563 51 G N 3.525 112.297 108.800 -0.047 0.000 2.241 51 G HA2 -0.057 3.901 3.960 -0.002 0.000 0.244 51 G HA3 -0.057 3.901 3.960 -0.002 0.000 0.244 51 G C 0.542 175.435 174.900 -0.012 0.000 0.998 51 G CA -0.192 44.893 45.100 -0.025 0.000 0.621 51 G HN 1.575 nan 8.290 nan 0.000 0.519 52 G N -1.322 107.445 108.800 -0.054 0.000 2.297 52 G HA2 0.402 4.361 3.960 -0.002 0.000 0.209 52 G HA3 0.402 4.361 3.960 -0.002 0.000 0.209 52 G C -0.636 174.178 174.900 -0.143 0.000 1.267 52 G CA -0.122 44.986 45.100 0.012 0.000 1.127 52 G HN 1.105 nan 8.290 nan 0.000 0.498 53 F N 0.760 120.711 119.950 0.003 0.000 2.538 53 F HA 0.828 5.355 4.527 -0.001 0.000 0.325 53 F C 0.858 176.659 175.800 0.003 0.000 1.066 53 F CA -0.404 57.599 58.000 0.004 0.000 0.946 53 F CB 1.979 40.983 39.000 0.006 0.000 1.199 53 F HN 0.651 nan 8.300 nan 0.000 0.473 54 I N -0.782 119.891 120.570 0.173 0.000 2.828 54 I HA 0.575 4.743 4.170 -0.002 0.000 0.302 54 I C -1.139 175.049 176.117 0.119 0.000 1.101 54 I CA -1.141 60.225 61.300 0.110 0.000 1.031 54 I CB 2.163 40.190 38.000 0.045 0.000 1.231 54 I HN 0.431 nan 8.210 nan 0.000 0.427 55 K N 3.768 124.216 120.400 0.080 0.000 2.234 55 K HA 0.643 4.961 4.320 -0.002 0.000 0.282 55 K C -0.712 175.908 176.600 0.033 0.000 1.039 55 K CA -0.563 55.762 56.287 0.065 0.000 0.928 55 K CB 1.336 33.867 32.500 0.051 0.000 1.039 55 K HN 0.657 nan 8.250 nan 0.000 0.470 56 V N 0.743 120.678 119.914 0.035 0.000 3.141 56 V HA 0.624 4.743 4.120 -0.002 0.000 0.312 56 V C -1.004 175.080 176.094 -0.016 0.000 1.157 56 V CA -1.261 61.039 62.300 -0.000 0.000 1.041 56 V CB 1.835 33.674 31.823 0.026 0.000 1.071 56 V HN 0.748 nan 8.190 nan 0.000 0.441 57 R N 1.629 122.070 120.500 -0.098 0.000 2.294 57 R HA 0.504 4.842 4.340 -0.002 0.000 0.319 57 R C -0.679 175.623 176.300 0.003 0.000 0.984 57 R CA -0.448 55.553 56.100 -0.165 0.000 0.861 57 R CB 1.815 31.670 30.300 -0.741 0.000 1.104 57 R HN 0.902 nan 8.270 nan 0.000 0.451 58 Q N 3.216 123.054 119.800 0.063 0.000 2.278 58 Q HA 0.236 4.575 4.340 -0.002 0.000 0.257 58 Q C -1.452 174.580 176.000 0.052 0.000 0.928 58 Q CA -0.461 55.403 55.803 0.103 0.000 0.932 58 Q CB 0.818 29.613 28.738 0.094 0.000 1.221 58 Q HN 0.506 nan 8.270 nan 0.000 0.434 59 Y N 1.898 122.268 120.300 0.117 0.000 2.393 59 Y HA 0.362 4.910 4.550 -0.004 0.000 0.341 59 Y C -0.420 175.527 175.900 0.078 0.000 0.988 59 Y CA -0.869 57.303 58.100 0.121 0.000 1.078 59 Y CB 1.802 40.321 38.460 0.098 0.000 1.203 59 Y HN 0.618 nan 8.280 nan 0.000 0.453 60 D N 1.792 122.318 120.400 0.208 0.000 2.272 60 D HA 0.215 4.853 4.640 -0.002 0.000 0.247 60 D C -0.396 175.972 176.300 0.114 0.000 0.990 60 D CA -0.247 53.831 54.000 0.130 0.000 0.931 60 D CB 1.158 42.009 40.800 0.086 0.000 1.195 60 D HN 0.452 nan 8.370 nan 0.000 0.477 61 Q N 0.242 120.090 119.800 0.080 0.000 2.451 61 Q HA -0.168 4.171 4.340 -0.002 0.000 0.305 61 Q C -0.613 175.422 176.000 0.059 0.000 1.345 61 Q CA 0.617 56.456 55.803 0.060 0.000 0.854 61 Q CB -0.990 27.779 28.738 0.052 0.000 1.162 61 Q HN 0.407 nan 8.270 nan 0.000 0.440 62 I N 1.606 122.211 120.570 0.058 0.000 2.325 62 I HA 0.234 4.402 4.170 -0.002 0.000 0.291 62 I C -1.828 174.300 176.117 0.019 0.000 1.019 62 I CA -2.331 58.990 61.300 0.034 0.000 1.302 62 I CB 0.748 38.760 38.000 0.020 0.000 1.401 62 I HN -0.116 nan 8.210 nan 0.000 0.485 63 P HA 0.219 nan 4.420 nan 0.000 0.271 63 P C -0.710 176.592 177.300 0.002 0.000 1.220 63 P CA -0.032 63.074 63.100 0.010 0.000 0.768 63 P CB 0.853 32.558 31.700 0.008 0.000 0.848 64 V N 2.841 122.759 119.914 0.008 0.000 2.808 64 V HA 0.341 4.460 4.120 -0.002 0.000 0.308 64 V C -0.207 175.896 176.094 0.016 0.000 1.099 64 V CA -0.624 61.679 62.300 0.005 0.000 0.920 64 V CB 2.174 33.999 31.823 0.005 0.000 1.014 64 V HN 0.452 nan 8.190 nan 0.000 0.425 65 E N 3.165 123.375 120.200 0.016 0.000 2.166 65 E HA 0.750 5.099 4.350 -0.002 0.000 0.275 65 E C -1.245 175.378 176.600 0.038 0.000 0.941 65 E CA -0.400 56.019 56.400 0.031 0.000 0.784 65 E CB 1.639 31.352 29.700 0.021 0.000 1.115 65 E HN 0.599 nan 8.360 nan 0.000 0.399 69 H N 1.602 120.672 119.070 0.001 0.000 2.519 69 H HA 0.508 5.063 4.556 -0.002 0.000 0.316 69 H C 0.067 175.396 175.328 0.001 0.000 1.065 69 H CA -0.155 55.894 56.048 0.002 0.000 1.264 69 H CB 1.132 30.896 29.762 0.002 0.000 1.413 69 H HN -0.016 nan 8.280 nan 0.000 0.465 70 K N 2.218 122.670 120.400 0.086 0.000 2.298 70 K HA 0.617 4.935 4.320 -0.002 0.000 0.280 70 K C -0.380 176.254 176.600 0.058 0.000 1.032 70 K CA -0.389 55.929 56.287 0.053 0.000 0.958 70 K CB 1.066 33.581 32.500 0.025 0.000 0.978 70 K HN 0.651 nan 8.250 nan 0.000 0.472 71 A N 3.208 126.054 122.820 0.042 0.000 2.527 71 A HA 0.786 5.105 4.320 -0.002 0.000 0.293 71 A C -1.456 176.144 177.584 0.026 0.000 1.117 71 A CA -0.802 51.255 52.037 0.034 0.000 0.723 71 A CB 1.353 20.371 19.000 0.030 0.000 1.313 71 A HN 0.762 nan 8.150 nan 0.000 0.411 72 I N 0.336 120.921 120.570 0.025 0.000 2.627 72 I HA 0.655 4.824 4.170 -0.002 0.000 0.288 72 I C -0.101 176.033 176.117 0.029 0.000 1.202 72 I CA 0.453 61.769 61.300 0.025 0.000 1.050 72 I CB 1.717 39.732 38.000 0.025 0.000 1.264 72 I HN 1.295 nan 8.210 nan 0.000 0.429 73 G N 3.789 112.610 108.800 0.034 0.000 2.364 73 G HA2 0.251 4.209 3.960 -0.002 0.000 0.286 73 G HA3 0.251 4.209 3.960 -0.002 0.000 0.286 73 G C -1.284 173.648 174.900 0.054 0.000 1.241 73 G CA -0.489 44.635 45.100 0.040 0.000 0.887 73 G HN 0.403 nan 8.290 nan 0.000 0.484 74 T N 0.386 114.975 114.554 0.058 0.000 2.851 74 T HA 0.531 4.879 4.350 -0.002 0.000 0.298 74 T C -0.262 174.484 174.700 0.076 0.000 0.977 74 T CA 0.065 62.212 62.100 0.079 0.000 1.126 74 T CB 1.290 70.200 68.868 0.071 0.000 0.916 74 T HN 0.565 nan 8.240 nan 0.000 0.529 75 V N 4.894 124.873 119.914 0.108 0.000 2.656 75 V HA 0.474 4.593 4.120 -0.002 0.000 0.307 75 V C -0.358 175.823 176.094 0.144 0.000 1.051 75 V CA -0.915 61.438 62.300 0.087 0.000 0.893 75 V CB 1.802 33.648 31.823 0.040 0.000 0.999 75 V HN 0.701 nan 8.190 nan 0.000 0.426 76 L N 4.692 125.975 121.223 0.099 0.000 2.317 76 L HA 0.722 5.060 4.340 -0.002 0.000 0.281 76 L C -0.675 176.242 176.870 0.079 0.000 1.024 76 L CA -0.837 54.068 54.840 0.108 0.000 0.810 76 L CB 1.858 43.958 42.059 0.068 0.000 1.240 76 L HN 0.313 nan 8.230 nan 0.000 0.427 77 V N 1.849 121.817 119.914 0.091 0.000 2.448 77 V HA 0.930 5.049 4.120 -0.002 0.000 0.295 77 V C 0.324 176.405 176.094 -0.022 0.000 1.025 77 V CA -0.197 62.121 62.300 0.030 0.000 0.859 77 V CB 1.417 33.273 31.823 0.055 0.000 0.988 77 V HN 0.993 nan 8.190 nan 0.000 0.431 78 G N 5.163 113.945 108.800 -0.029 0.000 2.488 78 G HA2 0.526 4.484 3.960 -0.002 0.000 0.301 78 G HA3 0.526 4.484 3.960 -0.002 0.000 0.301 78 G C -3.292 171.592 174.900 -0.028 0.000 1.339 78 G CA -0.715 44.364 45.100 -0.035 0.000 0.803 78 G HN 0.395 nan 8.290 nan 0.000 0.482 79 P HA 0.244 nan 4.420 nan 0.000 0.247 79 P C -0.211 177.080 177.300 -0.015 0.000 1.756 79 P CA 0.282 63.371 63.100 -0.018 0.000 1.117 79 P CB 0.474 32.166 31.700 -0.014 0.000 1.869 80 T N 2.615 117.159 114.554 -0.017 0.000 2.895 80 T HA 0.460 4.808 4.350 -0.002 0.000 0.283 80 T C -1.620 173.071 174.700 -0.016 0.000 1.014 80 T CA -2.368 59.722 62.100 -0.017 0.000 1.037 80 T CB 1.072 69.929 68.868 -0.018 0.000 1.006 80 T HN -0.052 nan 8.240 nan 0.000 0.468 81 P HA 0.115 nan 4.420 nan 0.000 0.221 81 P C -0.462 176.830 177.300 -0.013 0.000 1.150 81 P CA 0.479 63.571 63.100 -0.013 0.000 0.800 81 P CB 0.157 31.849 31.700 -0.013 0.000 0.787 82 V N -0.301 119.604 119.914 -0.015 0.000 2.808 82 V HA 0.254 4.373 4.120 -0.002 0.000 0.308 82 V C -0.329 175.756 176.094 -0.015 0.000 1.099 82 V CA -1.199 61.093 62.300 -0.014 0.000 0.920 82 V CB 1.956 33.771 31.823 -0.013 0.000 1.014 82 V HN -0.133 nan 8.190 nan 0.000 0.425 83 N N 3.223 121.914 118.700 -0.015 0.000 2.492 83 N HA 0.444 5.182 4.740 -0.002 0.000 0.262 83 N C -0.763 174.739 175.510 -0.014 0.000 1.202 83 N CA 0.244 53.285 53.050 -0.016 0.000 0.926 83 N CB 1.295 39.773 38.487 -0.016 0.000 1.078 83 N HN 0.599 nan 8.380 nan 0.000 0.454 84 I N 3.144 123.706 120.570 -0.013 0.000 2.447 84 I HA 0.263 4.432 4.170 -0.002 0.000 0.287 84 I C -0.401 175.710 176.117 -0.010 0.000 1.023 84 I CA -0.683 60.609 61.300 -0.013 0.000 1.083 84 I CB 1.620 39.611 38.000 -0.015 0.000 1.245 84 I HN 0.163 nan 8.210 nan 0.000 0.434 85 I N 5.583 126.147 120.570 -0.010 0.000 2.304 85 I HA 0.394 4.562 4.170 -0.002 0.000 0.291 85 I C 0.843 176.954 176.117 -0.009 0.000 1.018 85 I CA 0.017 61.312 61.300 -0.008 0.000 1.260 85 I CB 0.681 38.676 38.000 -0.009 0.000 1.390 85 I HN 0.593 nan 8.210 nan 0.000 0.475 86 G N 5.724 114.521 108.800 -0.005 0.000 2.613 86 G HA2 0.424 4.382 3.960 -0.002 0.000 0.303 86 G HA3 0.424 4.382 3.960 -0.002 0.000 0.303 86 G C 0.800 175.698 174.900 -0.003 0.000 1.312 86 G CA -0.554 44.543 45.100 -0.005 0.000 1.036 86 G HN 0.570 nan 8.290 nan 0.000 0.513 87 R N 0.094 120.593 120.500 -0.002 0.000 2.189 87 R HA -0.110 4.228 4.340 -0.002 0.000 0.223 87 R C 2.325 178.626 176.300 0.002 0.000 1.092 87 R CA 1.237 57.336 56.100 -0.002 0.000 0.989 87 R CB -0.110 30.190 30.300 -0.001 0.000 0.876 87 R HN 0.691 nan 8.270 nan 0.000 0.457 88 N N 1.326 120.030 118.700 0.007 0.000 2.205 88 N HA -0.192 4.547 4.740 -0.002 0.000 0.186 88 N C 1.496 177.012 175.510 0.011 0.000 1.015 88 N CA 1.450 54.507 53.050 0.012 0.000 0.862 88 N CB -0.217 38.281 38.487 0.019 0.000 0.986 88 N HN 0.302 nan 8.380 nan 0.000 0.429 89 L N -0.291 120.937 121.223 0.008 0.000 2.425 89 L HA 0.220 4.559 4.340 -0.002 0.000 0.215 89 L C 2.375 179.244 176.870 -0.003 0.000 1.065 89 L CA 0.022 54.866 54.840 0.007 0.000 0.842 89 L CB -0.143 41.921 42.059 0.008 0.000 1.033 89 L HN -0.018 nan 8.230 nan 0.000 0.474 90 L N 0.152 121.369 121.223 -0.009 0.000 2.131 90 L HA -0.157 4.181 4.340 -0.002 0.000 0.210 90 L C 2.762 179.620 176.870 -0.021 0.000 1.092 90 L CA 1.803 56.630 54.840 -0.021 0.000 0.759 90 L CB -0.941 41.106 42.059 -0.021 0.000 0.903 90 L HN 0.422 nan 8.230 nan 0.000 0.435 91 T N -3.641 110.907 114.554 -0.010 0.000 2.904 91 T HA -0.184 4.164 4.350 -0.002 0.000 0.267 91 T C 1.746 176.444 174.700 -0.003 0.000 1.059 91 T CA 0.798 62.893 62.100 -0.007 0.000 1.137 91 T CB -0.211 68.657 68.868 -0.000 0.000 0.879 91 T HN 0.378 nan 8.240 nan 0.000 0.467 92 Q N 0.825 120.626 119.800 0.002 0.000 2.230 92 Q HA 0.152 4.491 4.340 -0.002 0.000 0.202 92 Q C 2.302 178.312 176.000 0.016 0.000 0.963 92 Q CA 1.103 56.913 55.803 0.012 0.000 0.866 92 Q CB -0.343 28.406 28.738 0.018 0.000 0.931 92 Q HN 0.825 nan 8.270 nan 0.000 0.452 93 I N -3.502 117.064 120.570 -0.006 0.000 3.793 93 I HA 0.322 4.491 4.170 -0.002 0.000 0.315 93 I C 0.733 176.807 176.117 -0.072 0.000 1.275 93 I CA 0.283 61.562 61.300 -0.036 0.000 1.214 93 I CB -0.259 37.680 38.000 -0.101 0.000 1.018 93 I HN 0.081 nan 8.210 nan 0.000 0.439 97 L N 1.878 123.115 121.223 0.023 0.000 2.312 97 L HA 0.640 4.979 4.340 -0.002 0.000 0.281 97 L C -0.234 176.683 176.870 0.079 0.000 1.070 97 L CA -0.683 54.197 54.840 0.065 0.000 0.805 97 L CB 0.947 43.071 42.059 0.109 0.000 1.174 97 L HN 0.723 nan 8.230 nan 0.000 0.434 98 N N 2.903 121.672 118.700 0.115 0.000 2.260 98 N HA 0.731 5.469 4.740 -0.002 0.000 0.293 98 N C -1.205 174.432 175.510 0.213 0.000 1.058 98 N CA -0.483 52.608 53.050 0.070 0.000 0.824 98 N CB 2.071 40.569 38.487 0.018 0.000 1.551 98 N HN 0.408 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.927 119.950 -0.039 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 99 F CB 0.000 38.968 39.000 -0.053 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574