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 3djm_1_E DATA FIRST_RESID 6 DATA SEQUENCE HIRLRKAEGK WVIRTDSAVL GETLNAIELT EGSRDPVIYF PREDVAXVXF DATA SEQUENCE DKSEKVTACP LKGEASYYSI VGASGTLKDA AWSYESPKEG LEAIAGYLAF DATA SEQUENCE APDCTKVGQY 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.310 175.328 -0.030 0.000 0.993 6 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 6 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 7 I N 2.170 122.717 120.570 -0.038 0.000 2.406 7 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 7 I C -0.333 175.735 176.117 -0.081 0.000 0.999 7 I CA -0.738 60.512 61.300 -0.084 0.000 1.124 7 I CB 1.859 39.816 38.000 -0.072 0.000 1.289 7 I HN 0.044 nan 8.210 nan 0.000 0.441 8 R N 6.633 127.081 120.500 -0.087 0.000 2.460 8 R HA 0.668 5.008 4.340 -0.000 0.000 0.303 8 R C -1.415 174.831 176.300 -0.090 0.000 0.968 8 R CA -0.724 55.330 56.100 -0.077 0.000 0.889 8 R CB 1.472 31.733 30.300 -0.064 0.000 1.123 8 R HN 0.573 nan 8.270 nan 0.000 0.455 9 L N 4.976 126.140 121.223 -0.099 0.000 2.325 9 L HA 0.569 4.909 4.340 -0.000 0.000 0.281 9 L C -0.018 176.792 176.870 -0.101 0.000 1.004 9 L CA -0.654 54.113 54.840 -0.121 0.000 0.823 9 L CB 1.757 43.725 42.059 -0.153 0.000 1.236 9 L HN 0.529 nan 8.230 nan 0.000 0.415 10 R N 1.850 122.288 120.500 -0.103 0.000 2.854 10 R HA 0.419 4.758 4.340 -0.000 0.000 0.271 10 R C -0.793 175.443 176.300 -0.106 0.000 0.994 10 R CA -1.100 54.948 56.100 -0.086 0.000 0.945 10 R CB 2.768 33.029 30.300 -0.065 0.000 1.194 10 R HN 0.391 nan 8.270 nan 0.000 0.476 11 K N 1.396 121.747 120.400 -0.081 0.000 2.379 11 K HA 0.212 4.532 4.320 -0.000 0.000 0.284 11 K C -0.570 175.972 176.600 -0.097 0.000 1.044 11 K CA -0.054 56.183 56.287 -0.083 0.000 0.974 11 K CB 0.896 33.372 32.500 -0.040 0.000 0.962 11 K HN 0.694 nan 8.250 nan 0.000 0.474 12 A N 4.911 127.613 122.820 -0.196 0.000 2.451 12 A HA 0.071 4.391 4.320 -0.000 0.000 0.266 12 A C -0.206 177.403 177.584 0.040 0.000 1.119 12 A CA -0.407 51.470 52.037 -0.267 0.000 0.786 12 A CB -0.108 18.330 19.000 -0.936 0.000 1.061 12 A HN 0.844 nan 8.150 nan 0.000 0.503 13 E N 3.137 123.471 120.200 0.222 0.000 2.338 13 E HA 0.504 4.854 4.350 -0.000 0.000 0.272 13 E C 0.660 177.466 176.600 0.344 0.000 1.029 13 E CA -0.149 56.389 56.400 0.230 0.000 0.872 13 E CB 0.583 30.379 29.700 0.159 0.000 1.015 13 E HN 1.686 nan 8.360 nan 0.000 0.417 14 G N 2.326 111.256 108.800 0.218 0.000 2.632 14 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.224 14 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.224 14 G C -0.803 174.233 174.900 0.226 0.000 1.341 14 G CA -0.095 45.105 45.100 0.167 0.000 0.880 14 G HN 0.785 nan 8.290 nan 0.000 0.566 15 K N -0.455 120.016 120.400 0.119 0.000 2.227 15 K HA 0.527 4.847 4.320 -0.000 0.000 0.280 15 K C -0.992 175.655 176.600 0.079 0.000 1.041 15 K CA -0.606 55.751 56.287 0.118 0.000 0.905 15 K CB 0.511 33.015 32.500 0.008 0.000 1.068 15 K HN 0.442 nan 8.250 nan 0.000 0.470 16 W N 3.542 124.883 121.300 0.069 0.000 2.573 16 W HA 0.437 5.096 4.660 -0.000 0.000 0.326 16 W C -0.918 175.764 176.519 0.272 0.000 1.049 16 W CA -0.559 56.855 57.345 0.115 0.000 1.220 16 W CB 1.718 31.148 29.460 -0.050 0.000 1.373 16 W HN 0.126 nan 8.180 nan 0.000 0.507 17 V N 4.998 125.176 119.914 0.441 0.000 2.769 17 V HA 0.509 4.629 4.120 -0.000 0.000 0.312 17 V C -0.986 175.241 176.094 0.222 0.000 1.061 17 V CA -1.125 61.358 62.300 0.304 0.000 0.931 17 V CB 1.904 33.824 31.823 0.161 0.000 1.010 17 V HN 0.303 nan 8.190 nan 0.000 0.433 18 I N 4.943 125.417 120.570 -0.160 0.000 2.436 18 I HA 0.818 4.988 4.170 -0.000 0.000 0.289 18 I C -0.335 175.554 176.117 -0.380 0.000 1.010 18 I CA -0.306 60.691 61.300 -0.504 0.000 1.098 18 I CB 1.279 38.456 38.000 -1.371 0.000 1.266 18 I HN 0.865 nan 8.210 nan 0.000 0.434 19 R N 3.459 123.789 120.500 -0.283 0.000 2.766 19 R HA 0.802 5.142 4.340 -0.000 0.000 0.270 19 R C -1.150 175.055 176.300 -0.158 0.000 1.035 19 R CA -0.522 55.464 56.100 -0.190 0.000 0.911 19 R CB 1.131 31.372 30.300 -0.100 0.000 1.243 19 R HN 0.585 nan 8.270 nan 0.000 0.460 20 T N -2.654 111.832 114.554 -0.113 0.000 2.876 20 T HA 0.188 4.538 4.350 -0.000 0.000 0.277 20 T C 0.603 175.271 174.700 -0.053 0.000 0.997 20 T CA -0.117 61.936 62.100 -0.078 0.000 0.966 20 T CB 0.892 69.717 68.868 -0.072 0.000 1.312 20 T HN 0.710 nan 8.240 nan 0.000 0.598 21 D N -0.429 119.949 120.400 -0.037 0.000 2.363 21 D HA -0.016 4.624 4.640 -0.000 0.000 0.220 21 D C 1.532 177.816 176.300 -0.027 0.000 0.994 21 D CA 0.899 54.883 54.000 -0.028 0.000 0.890 21 D CB -0.264 40.525 40.800 -0.019 0.000 0.906 21 D HN 0.564 nan 8.370 nan 0.000 0.530 22 S N -1.907 113.774 115.700 -0.032 0.000 2.744 22 S HA 0.603 5.073 4.470 -0.000 0.000 0.265 22 S C 0.377 174.960 174.600 -0.029 0.000 1.065 22 S CA -0.025 58.160 58.200 -0.027 0.000 1.191 22 S CB 0.594 63.780 63.200 -0.023 0.000 1.150 22 S HN 0.442 nan 8.310 nan 0.000 0.646 23 A N 0.634 123.431 122.820 -0.039 0.000 2.594 23 A HA 0.726 5.046 4.320 -0.000 0.000 0.295 23 A C -1.290 176.263 177.584 -0.053 0.000 1.071 23 A CA -0.620 51.394 52.037 -0.039 0.000 0.685 23 A CB 1.487 20.465 19.000 -0.038 0.000 1.285 23 A HN 0.482 nan 8.150 nan 0.000 0.405 24 V N 2.529 122.416 119.914 -0.045 0.000 2.364 24 V HA 0.259 4.379 4.120 -0.000 0.000 0.272 24 V C 0.730 176.783 176.094 -0.068 0.000 1.036 24 V CA 0.012 62.276 62.300 -0.059 0.000 0.880 24 V CB 0.849 32.653 31.823 -0.033 0.000 0.991 24 V HN 0.812 nan 8.190 nan 0.000 0.460 25 L N 3.877 125.027 121.223 -0.122 0.000 2.513 25 L HA 0.504 4.844 4.340 -0.000 0.000 0.222 25 L C 1.034 177.830 176.870 -0.124 0.000 1.096 25 L CA 0.655 55.440 54.840 -0.092 0.000 0.857 25 L CB 0.340 42.328 42.059 -0.118 0.000 1.026 25 L HN 0.802 nan 8.230 nan 0.000 0.469 26 G N -0.222 108.468 108.800 -0.184 0.000 2.691 26 G HA2 0.445 4.405 3.960 -0.000 0.000 0.298 26 G HA3 0.445 4.405 3.960 -0.000 0.000 0.298 26 G C -1.568 173.324 174.900 -0.013 0.000 1.471 26 G CA -0.462 44.556 45.100 -0.137 0.000 0.912 26 G HN -0.109 nan 8.290 nan 0.000 0.553 27 E N 0.232 120.479 120.200 0.077 0.000 2.256 27 E HA 0.666 5.016 4.350 -0.000 0.000 0.268 27 E C -1.212 175.492 176.600 0.174 0.000 0.877 27 E CA -0.757 55.724 56.400 0.136 0.000 0.757 27 E CB 2.851 32.569 29.700 0.031 0.000 1.183 27 E HN 0.384 nan 8.360 nan 0.000 0.418 28 T N 2.034 116.726 114.554 0.230 0.000 2.923 28 T HA 0.361 4.711 4.350 -0.000 0.000 0.311 28 T C -0.136 174.641 174.700 0.129 0.000 1.183 28 T CA -0.456 61.734 62.100 0.150 0.000 1.020 28 T CB 0.865 69.822 68.868 0.148 0.000 1.165 28 T HN 0.394 nan 8.240 nan 0.000 0.482 29 L N 3.081 124.351 121.223 0.079 0.000 2.640 29 L HA 0.425 4.765 4.340 -0.000 0.000 0.230 29 L C 0.741 177.646 176.870 0.058 0.000 1.123 29 L CA 0.246 55.135 54.840 0.082 0.000 0.900 29 L CB -0.030 42.059 42.059 0.051 0.000 1.146 29 L HN 0.558 nan 8.230 nan 0.000 0.484 30 N N 0.309 119.028 118.700 0.033 0.000 2.517 30 N HA 0.284 5.024 4.740 -0.000 0.000 0.285 30 N C 0.092 175.608 175.510 0.009 0.000 1.528 30 N CA -0.213 52.853 53.050 0.026 0.000 0.892 30 N CB 1.075 39.592 38.487 0.049 0.000 1.356 30 N HN 0.111 nan 8.380 nan 0.000 0.495 31 A N 0.713 123.457 122.820 -0.127 0.000 2.445 31 A HA 0.400 4.720 4.320 -0.000 0.000 0.242 31 A C 0.003 177.444 177.584 -0.238 0.000 1.075 31 A CA 0.209 52.062 52.037 -0.308 0.000 0.777 31 A CB 0.202 18.763 19.000 -0.733 0.000 1.013 31 A HN 0.315 nan 8.150 nan 0.000 0.493 32 I N 1.077 121.547 120.570 -0.168 0.000 2.404 32 I HA 0.263 4.433 4.170 -0.000 0.000 0.293 32 I C 0.298 176.305 176.117 -0.184 0.000 0.992 32 I CA -0.181 61.014 61.300 -0.176 0.000 1.149 32 I CB 1.733 39.610 38.000 -0.206 0.000 1.315 32 I HN 0.773 nan 8.210 nan 0.000 0.446 33 E N 7.388 127.464 120.200 -0.208 0.000 2.146 33 E HA 0.375 4.725 4.350 -0.000 0.000 0.282 33 E C -1.533 175.017 176.600 -0.084 0.000 0.989 33 E CA -0.664 55.637 56.400 -0.166 0.000 0.799 33 E CB 1.649 31.227 29.700 -0.204 0.000 1.088 33 E HN 0.509 nan 8.360 nan 0.000 0.397 34 L N 4.577 125.800 121.223 -0.001 0.000 2.298 34 L HA 0.438 4.778 4.340 -0.000 0.000 0.284 34 L C -1.124 175.758 176.870 0.020 0.000 1.013 34 L CA -0.252 54.579 54.840 -0.015 0.000 0.824 34 L CB 1.542 43.590 42.059 -0.018 0.000 1.221 34 L HN 0.461 nan 8.230 nan 0.000 0.418 35 T N 3.586 118.126 114.554 -0.023 0.000 2.792 35 T HA 0.282 4.632 4.350 -0.000 0.000 0.280 35 T C -0.680 173.985 174.700 -0.060 0.000 0.990 35 T CA -0.400 61.687 62.100 -0.021 0.000 0.960 35 T CB 1.429 70.279 68.868 -0.031 0.000 0.939 35 T HN 0.583 nan 8.240 nan 0.000 0.439 36 E N 2.629 122.797 120.200 -0.054 0.000 2.102 36 E HA 0.486 4.836 4.350 -0.000 0.000 0.263 36 E C 1.137 177.627 176.600 -0.183 0.000 0.894 36 E CA -0.217 56.113 56.400 -0.117 0.000 0.746 36 E CB 0.339 30.022 29.700 -0.029 0.000 1.129 36 E HN 0.850 nan 8.360 nan 0.000 0.416 37 G N 3.820 112.387 108.800 -0.388 0.000 2.692 37 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.339 37 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.339 37 G C 0.920 175.745 174.900 -0.123 0.000 1.226 37 G CA 1.005 45.903 45.100 -0.337 0.000 0.979 37 G HN 0.874 nan 8.290 nan 0.000 0.549 38 S N 1.036 116.703 115.700 -0.055 0.000 2.535 38 S HA 0.276 4.746 4.470 -0.000 0.000 0.214 38 S C 1.095 175.699 174.600 0.007 0.000 0.980 38 S CA 0.796 58.989 58.200 -0.012 0.000 0.907 38 S CB 0.042 63.248 63.200 0.009 0.000 0.790 38 S HN 1.072 nan 8.310 nan 0.000 0.510 39 R N 1.251 121.757 120.500 0.010 0.000 2.577 39 R HA 0.414 4.754 4.340 -0.000 0.000 0.269 39 R C -1.161 175.166 176.300 0.045 0.000 1.084 39 R CA -0.783 55.339 56.100 0.036 0.000 1.163 39 R CB -0.027 30.304 30.300 0.050 0.000 1.100 39 R HN 0.009 nan 8.270 nan 0.000 0.547 40 D N 2.482 122.921 120.400 0.066 0.000 2.472 40 D HA 0.068 4.708 4.640 -0.000 0.000 0.237 40 D C -1.786 174.569 176.300 0.091 0.000 1.141 40 D CA -0.782 53.265 54.000 0.078 0.000 0.875 40 D CB 0.351 41.207 40.800 0.094 0.000 1.192 40 D HN 0.406 nan 8.370 nan 0.000 0.450 41 P HA 0.041 nan 4.420 nan 0.000 0.269 41 P C -0.526 176.845 177.300 0.118 0.000 1.209 41 P CA -0.252 62.896 63.100 0.080 0.000 0.776 41 P CB 0.717 32.448 31.700 0.051 0.000 0.876 42 V N 3.834 123.839 119.914 0.151 0.000 2.495 42 V HA 0.275 4.395 4.120 -0.000 0.000 0.298 42 V C 0.363 176.539 176.094 0.137 0.000 1.031 42 V CA -0.803 61.611 62.300 0.189 0.000 0.871 42 V CB 1.697 33.721 31.823 0.334 0.000 0.988 42 V HN 0.363 nan 8.190 nan 0.000 0.432 43 I N 4.428 125.009 120.570 0.019 0.000 2.342 43 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 43 I C -0.565 175.490 176.117 -0.104 0.000 1.010 43 I CA -0.636 60.597 61.300 -0.111 0.000 1.308 43 I CB 0.684 38.540 38.000 -0.239 0.000 1.400 43 I HN 0.505 nan 8.210 nan 0.000 0.488 44 Y N 5.744 125.973 120.300 -0.119 0.000 2.331 44 Y HA 0.443 4.993 4.550 -0.000 0.000 0.338 44 Y C -0.224 175.726 175.900 0.083 0.000 0.992 44 Y CA -0.427 57.713 58.100 0.067 0.000 1.121 44 Y CB 1.322 39.813 38.460 0.051 0.000 1.184 44 Y HN 0.284 nan 8.280 nan 0.000 0.469 45 F N 5.525 125.610 119.950 0.226 0.000 2.408 45 F HA 0.439 4.966 4.527 -0.000 0.000 0.344 45 F C -2.046 173.641 175.800 -0.189 0.000 1.112 45 F CA -2.974 55.089 58.000 0.104 0.000 1.096 45 F CB 1.011 40.081 39.000 0.116 0.000 1.129 45 F HN 0.314 nan 8.300 nan 0.000 0.486 46 P HA 0.062 nan 4.420 nan 0.000 0.268 46 P C 0.597 177.659 177.300 -0.397 0.000 1.204 46 P CA -0.101 62.410 63.100 -0.981 0.000 0.768 46 P CB 0.858 32.118 31.700 -0.733 0.000 0.842 47 R N 3.169 123.439 120.500 -0.383 0.000 2.105 47 R HA -0.189 4.151 4.340 -0.000 0.000 0.239 47 R C 2.049 178.220 176.300 -0.216 0.000 1.135 47 R CA 1.973 57.916 56.100 -0.262 0.000 0.967 47 R CB -0.227 29.938 30.300 -0.225 0.000 0.861 47 R HN 0.597 nan 8.270 nan 0.000 0.442 48 E N -0.665 119.424 120.200 -0.186 0.000 2.333 48 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 48 E C 0.315 176.853 176.600 -0.103 0.000 1.007 48 E CA 1.169 57.491 56.400 -0.130 0.000 0.845 48 E CB 0.065 29.701 29.700 -0.106 0.000 0.766 48 E HN 0.332 nan 8.360 nan 0.000 0.507 49 D N 0.835 121.177 120.400 -0.097 0.000 2.369 49 D HA 0.138 4.778 4.640 -0.000 0.000 0.211 49 D C -0.287 175.988 176.300 -0.040 0.000 1.077 49 D CA 0.047 54.024 54.000 -0.039 0.000 0.842 49 D CB 0.994 41.806 40.800 0.020 0.000 0.947 49 D HN -0.006 nan 8.370 nan 0.000 0.509 50 V N 0.909 120.758 119.914 -0.108 0.000 2.630 50 V HA 0.645 4.765 4.120 -0.000 0.000 0.305 50 V C 0.547 176.532 176.094 -0.181 0.000 1.046 50 V CA -1.027 61.181 62.300 -0.154 0.000 0.934 50 V CB 1.824 33.508 31.823 -0.232 0.000 1.003 50 V HN 0.066 nan 8.190 nan 0.000 0.451 56 D N 2.202 122.802 120.400 0.333 0.000 2.492 56 D HA 0.198 4.838 4.640 -0.000 0.000 0.248 56 D C -0.471 176.000 176.300 0.284 0.000 1.101 56 D CA -0.627 53.528 54.000 0.259 0.000 0.840 56 D CB 2.544 43.424 40.800 0.134 0.000 1.209 56 D HN 0.413 nan 8.370 nan 0.000 0.524 57 K N 1.077 121.612 120.400 0.224 0.000 2.451 57 K HA 0.099 4.419 4.320 -0.000 0.000 0.280 57 K C 0.280 176.814 176.600 -0.109 0.000 1.020 57 K CA 0.056 56.242 56.287 -0.169 0.000 1.008 57 K CB 0.625 33.032 32.500 -0.154 0.000 0.917 57 K HN 0.326 nan 8.250 nan 0.000 0.478 58 S N 2.643 118.241 115.700 -0.170 0.000 2.713 58 S HA 0.144 4.614 4.470 -0.000 0.000 0.283 58 S C 0.745 175.309 174.600 -0.061 0.000 1.161 58 S CA -0.513 57.651 58.200 -0.059 0.000 0.999 58 S CB 1.250 64.448 63.200 -0.003 0.000 1.039 58 S HN 0.722 nan 8.310 nan 0.000 0.548 59 E N 0.628 120.806 120.200 -0.037 0.000 2.208 59 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 59 E C 0.369 176.949 176.600 -0.034 0.000 0.988 59 E CA 0.376 56.756 56.400 -0.033 0.000 0.828 59 E CB -0.046 29.637 29.700 -0.029 0.000 0.763 59 E HN 0.512 nan 8.360 nan 0.000 0.478 60 K N 1.840 122.212 120.400 -0.047 0.000 2.448 60 K HA 0.082 4.402 4.320 -0.000 0.000 0.278 60 K C -0.471 176.147 176.600 0.030 0.000 1.009 60 K CA -0.052 56.183 56.287 -0.086 0.000 0.995 60 K CB 0.556 32.902 32.500 -0.256 0.000 0.917 60 K HN -0.137 nan 8.250 nan 0.000 0.481 61 V N 0.076 120.001 119.914 0.018 0.000 3.007 61 V HA 0.642 4.762 4.120 -0.000 0.000 0.311 61 V C -0.648 175.496 176.094 0.084 0.000 1.120 61 V CA -0.882 61.490 62.300 0.120 0.000 0.980 61 V CB 1.608 33.467 31.823 0.060 0.000 1.033 61 V HN 0.928 nan 8.190 nan 0.000 0.429 62 T N -0.217 114.435 114.554 0.163 0.000 2.900 62 T HA 0.901 5.251 4.350 -0.000 0.000 0.295 62 T C -0.320 174.439 174.700 0.098 0.000 1.044 62 T CA -0.186 61.971 62.100 0.096 0.000 0.995 62 T CB 1.782 70.714 68.868 0.107 0.000 1.072 62 T HN 1.895 nan 8.240 nan 0.000 0.473 63 A N 0.889 123.757 122.820 0.080 0.000 2.305 63 A HA 0.715 5.035 4.320 -0.000 0.000 0.322 63 A C 0.064 177.712 177.584 0.106 0.000 1.187 63 A CA -0.851 51.245 52.037 0.097 0.000 0.825 63 A CB 0.407 19.443 19.000 0.059 0.000 1.164 63 A HN 1.317 nan 8.150 nan 0.000 0.498 64 C N 4.756 124.139 119.300 0.138 0.000 2.364 64 C HA 0.688 5.148 4.460 -0.000 0.000 0.324 64 C C -1.634 173.379 174.990 0.039 0.000 1.234 64 C CA -1.693 57.379 59.018 0.091 0.000 1.417 64 C CB 0.919 28.725 27.740 0.111 0.000 2.101 64 C HN 0.742 nan 8.230 nan 0.000 0.466 65 P HA -0.112 nan 4.420 nan 0.000 0.217 65 P C 1.254 178.544 177.300 -0.016 0.000 1.148 65 P CA 1.539 64.641 63.100 0.003 0.000 0.828 65 P CB 0.143 31.841 31.700 -0.003 0.000 0.783 66 L N -1.506 119.699 121.223 -0.030 0.000 2.253 66 L HA 0.043 4.383 4.340 -0.000 0.000 0.205 66 L C 2.145 178.947 176.870 -0.114 0.000 1.078 66 L CA 1.148 55.955 54.840 -0.055 0.000 0.805 66 L CB -0.394 41.643 42.059 -0.035 0.000 0.963 66 L HN -0.097 nan 8.230 nan 0.000 0.459 67 K N -0.354 119.935 120.400 -0.185 0.000 2.276 67 K HA 0.329 4.649 4.320 -0.000 0.000 0.198 67 K C 0.909 177.370 176.600 -0.230 0.000 1.052 67 K CA 0.578 56.635 56.287 -0.384 0.000 0.984 67 K CB 0.728 32.684 32.500 -0.906 0.000 0.836 67 K HN 0.312 nan 8.250 nan 0.000 0.490 68 G N 1.801 110.587 108.800 -0.023 0.000 2.341 68 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.196 68 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.196 68 G C -1.541 173.550 174.900 0.318 0.000 1.231 68 G CA -0.678 44.504 45.100 0.137 0.000 1.155 68 G HN 0.157 nan 8.290 nan 0.000 0.529 69 E N 0.735 121.108 120.200 0.287 0.000 2.146 69 E HA 0.586 4.936 4.350 -0.000 0.000 0.282 69 E C 0.318 176.951 176.600 0.054 0.000 0.989 69 E CA -0.127 56.386 56.400 0.188 0.000 0.799 69 E CB 1.016 30.777 29.700 0.102 0.000 1.088 69 E HN 1.040 nan 8.360 nan 0.000 0.397 70 A N 3.785 126.497 122.820 -0.179 0.000 2.309 70 A HA 0.350 4.670 4.320 -0.000 0.000 0.290 70 A C -0.247 177.175 177.584 -0.269 0.000 1.206 70 A CA -0.479 51.185 52.037 -0.620 0.000 0.850 70 A CB 0.822 19.308 19.000 -0.858 0.000 1.118 70 A HN 0.573 nan 8.150 nan 0.000 0.523 71 S N 1.283 116.842 115.700 -0.236 0.000 2.586 71 S HA 0.559 5.029 4.470 -0.000 0.000 0.274 71 S C -0.813 173.641 174.600 -0.244 0.000 1.281 71 S CA 0.001 58.119 58.200 -0.137 0.000 1.035 71 S CB 0.369 63.504 63.200 -0.108 0.000 0.962 71 S HN 0.541 nan 8.310 nan 0.000 0.512 72 Y N 0.608 120.814 120.300 -0.156 0.000 2.528 72 Y HA 0.577 5.127 4.550 0.000 0.000 0.335 72 Y C -0.613 175.133 175.900 -0.257 0.000 1.093 72 Y CA -0.686 57.386 58.100 -0.045 0.000 1.134 72 Y CB 1.150 39.606 38.460 -0.006 0.000 1.253 72 Y HN 0.572 nan 8.280 nan 0.000 0.478 73 Y N -0.413 120.024 120.300 0.228 0.000 2.492 73 Y HA 0.468 5.018 4.550 -0.000 0.000 0.346 73 Y C -0.347 175.637 175.900 0.139 0.000 0.997 73 Y CA -1.007 57.204 58.100 0.185 0.000 1.025 73 Y CB 2.279 40.890 38.460 0.251 0.000 1.263 73 Y HN 0.415 nan 8.280 nan 0.000 0.454 74 S N 3.434 119.268 115.700 0.223 0.000 2.541 74 S HA 0.646 5.116 4.470 -0.000 0.000 0.283 74 S C -0.584 173.989 174.600 -0.044 0.000 1.196 74 S CA -0.653 57.597 58.200 0.084 0.000 1.062 74 S CB 0.623 63.858 63.200 0.058 0.000 1.009 74 S HN 0.399 nan 8.310 nan 0.000 0.502 75 I N 2.350 122.821 120.570 -0.166 0.000 2.404 75 I HA 0.386 4.556 4.170 -0.000 0.000 0.293 75 I C -0.659 175.347 176.117 -0.187 0.000 0.992 75 I CA -0.869 60.208 61.300 -0.372 0.000 1.149 75 I CB 1.655 39.365 38.000 -0.484 0.000 1.315 75 I HN 0.232 nan 8.210 nan 0.000 0.446 76 V N 5.002 124.825 119.914 -0.151 0.000 2.539 76 V HA 0.821 4.941 4.120 -0.000 0.000 0.292 76 V C 0.558 176.607 176.094 -0.075 0.000 1.045 76 V CA -0.127 62.128 62.300 -0.075 0.000 0.945 76 V CB 1.425 33.228 31.823 -0.032 0.000 0.993 76 V HN 0.988 nan 8.190 nan 0.000 0.464 77 G N 1.664 110.432 108.800 -0.053 0.000 2.721 77 G HA2 0.572 4.532 3.960 -0.000 0.000 0.296 77 G HA3 0.572 4.532 3.960 -0.000 0.000 0.296 77 G C 0.600 175.483 174.900 -0.028 0.000 1.383 77 G CA 0.082 45.155 45.100 -0.044 0.000 0.788 77 G HN 0.832 nan 8.290 nan 0.000 0.500 78 A N -0.332 122.474 122.820 -0.024 0.000 1.948 78 A HA 0.028 4.348 4.320 -0.000 0.000 0.220 78 A C 2.282 179.857 177.584 -0.015 0.000 1.177 78 A CA 2.765 54.792 52.037 -0.017 0.000 0.636 78 A CB -0.531 18.459 19.000 -0.016 0.000 0.815 78 A HN 0.754 nan 8.150 nan 0.000 0.449 79 S N -1.606 114.083 115.700 -0.017 0.000 2.548 79 S HA 0.454 4.924 4.470 -0.000 0.000 0.215 79 S C 0.887 175.479 174.600 -0.013 0.000 0.976 79 S CA 0.637 58.828 58.200 -0.014 0.000 0.908 79 S CB 0.075 63.267 63.200 -0.013 0.000 0.781 79 S HN 1.504 nan 8.310 nan 0.000 0.519 80 G N 0.676 109.466 108.800 -0.016 0.000 2.298 80 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.309 80 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.309 80 G C -0.908 173.980 174.900 -0.020 0.000 1.279 80 G CA -0.894 44.197 45.100 -0.014 0.000 1.042 80 G HN 0.068 nan 8.290 nan 0.000 0.480 81 T N 1.378 115.923 114.554 -0.015 0.000 2.832 81 T HA 0.531 4.881 4.350 -0.000 0.000 0.296 81 T C 0.605 175.296 174.700 -0.014 0.000 0.968 81 T CA -0.050 62.039 62.100 -0.018 0.000 1.107 81 T CB 0.677 69.541 68.868 -0.007 0.000 0.916 81 T HN 0.532 nan 8.240 nan 0.000 0.517 82 L N 3.583 124.792 121.223 -0.023 0.000 2.288 82 L HA 0.372 4.712 4.340 -0.000 0.000 0.283 82 L C 0.505 177.386 176.870 0.018 0.000 1.072 82 L CA -0.940 53.898 54.840 -0.003 0.000 0.862 82 L CB 0.198 42.249 42.059 -0.013 0.000 1.245 82 L HN 0.457 nan 8.230 nan 0.000 0.432 83 K N 3.431 123.847 120.400 0.027 0.000 2.416 83 K HA 0.004 4.324 4.320 -0.000 0.000 0.283 83 K C 0.238 176.879 176.600 0.068 0.000 1.037 83 K CA 0.191 56.498 56.287 0.034 0.000 0.995 83 K CB 0.226 32.735 32.500 0.014 0.000 0.938 83 K HN 0.457 nan 8.250 nan 0.000 0.475 84 D N 2.535 122.996 120.400 0.103 0.000 2.751 84 D HA -0.233 4.407 4.640 -0.000 0.000 0.233 84 D C 0.213 176.692 176.300 0.299 0.000 1.149 84 D CA 1.214 55.329 54.000 0.192 0.000 0.682 84 D CB -1.284 39.540 40.800 0.041 0.000 1.068 84 D HN 0.613 nan 8.370 nan 0.000 0.429 85 A N -0.956 122.006 122.820 0.236 0.000 2.169 85 A HA 0.454 4.774 4.320 -0.000 0.000 0.212 85 A C 1.135 178.888 177.584 0.282 0.000 1.153 85 A CA 1.354 53.541 52.037 0.250 0.000 0.756 85 A CB 0.497 19.588 19.000 0.151 0.000 0.813 85 A HN 0.519 nan 8.150 nan 0.000 0.471 86 A N -1.083 121.884 122.820 0.245 0.000 2.498 86 A HA 0.697 5.017 4.320 -0.000 0.000 0.298 86 A C -0.941 176.699 177.584 0.094 0.000 1.075 86 A CA -0.501 51.473 52.037 -0.104 0.000 0.714 86 A CB 0.695 19.508 19.000 -0.311 0.000 1.299 86 A HN 1.025 nan 8.150 nan 0.000 0.407 87 W N -0.098 120.999 121.300 -0.339 0.000 3.047 87 W HA 0.828 5.488 4.660 -0.000 0.000 0.341 87 W C -0.622 175.722 176.519 -0.291 0.000 1.225 87 W CA -0.632 56.440 57.345 -0.456 0.000 1.150 87 W CB 1.262 30.155 29.460 -0.945 0.000 1.470 87 W HN 1.013 nan 8.180 nan 0.000 0.578 88 S N 0.513 116.213 115.700 0.000 0.000 2.543 88 S HA 0.459 4.929 4.470 -0.000 0.000 0.271 88 S C -2.065 172.518 174.600 -0.030 0.000 1.148 88 S CA -0.677 57.565 58.200 0.070 0.000 0.914 88 S CB 0.524 63.796 63.200 0.120 0.000 1.096 88 S HN 0.433 nan 8.310 nan 0.000 0.471 89 Y N 3.237 123.679 120.300 0.236 0.000 2.650 89 Y HA 0.289 4.839 4.550 -0.000 0.000 0.343 89 Y C 1.477 177.442 175.900 0.108 0.000 1.078 89 Y CA -0.227 57.958 58.100 0.142 0.000 1.356 89 Y CB 0.509 39.029 38.460 0.100 0.000 1.204 89 Y HN 0.735 nan 8.280 nan 0.000 0.508 90 E N 0.781 121.088 120.200 0.177 0.000 2.371 90 E HA 0.009 4.359 4.350 -0.000 0.000 0.194 90 E C 0.116 176.788 176.600 0.120 0.000 1.012 90 E CA 0.527 57.012 56.400 0.142 0.000 0.860 90 E CB 0.308 30.078 29.700 0.117 0.000 0.811 90 E HN 0.282 nan 8.360 nan 0.000 0.502 91 S N 1.876 117.652 115.700 0.127 0.000 2.204 91 S HA 0.238 4.708 4.470 -0.000 0.000 0.147 91 S C -2.494 172.162 174.600 0.094 0.000 1.711 91 S CA -0.993 57.262 58.200 0.092 0.000 1.274 91 S CB 0.968 64.212 63.200 0.072 0.000 1.257 91 S HN 0.042 nan 8.310 nan 0.000 0.404 92 P HA 0.248 nan 4.420 nan 0.000 0.272 92 P C 0.049 177.345 177.300 -0.006 0.000 1.230 92 P CA -0.429 62.692 63.100 0.036 0.000 0.788 92 P CB 0.646 32.330 31.700 -0.028 0.000 0.949 93 K N 0.401 120.779 120.400 -0.036 0.000 2.187 93 K HA 0.275 4.595 4.320 -0.000 0.000 0.247 93 K C 0.793 177.362 176.600 -0.051 0.000 1.019 93 K CA -0.076 56.188 56.287 -0.038 0.000 0.893 93 K CB 0.022 32.493 32.500 -0.048 0.000 1.025 93 K HN 0.590 nan 8.250 nan 0.000 0.500 94 E N 0.176 120.352 120.200 -0.040 0.000 2.465 94 E HA 0.192 4.542 4.350 -0.000 0.000 0.260 94 E C 0.981 177.548 176.600 -0.055 0.000 0.980 94 E CA 0.416 56.792 56.400 -0.041 0.000 0.927 94 E CB -0.323 29.360 29.700 -0.030 0.000 0.934 94 E HN 0.757 nan 8.360 nan 0.000 0.459 95 G N 1.135 109.899 108.800 -0.060 0.000 2.254 95 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.225 95 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.225 95 G C 0.898 175.737 174.900 -0.101 0.000 1.003 95 G CA 0.319 45.376 45.100 -0.072 0.000 0.622 95 G HN 0.941 nan 8.290 nan 0.000 0.507 96 L N 0.637 121.788 121.223 -0.118 0.000 2.965 96 L HA 0.391 4.731 4.340 -0.000 0.000 0.254 96 L C 1.736 178.508 176.870 -0.163 0.000 1.220 96 L CA -0.029 54.709 54.840 -0.170 0.000 1.023 96 L CB 0.639 42.570 42.059 -0.213 0.000 1.355 96 L HN 0.098 nan 8.230 nan 0.000 0.545 97 E N 1.102 121.232 120.200 -0.117 0.000 2.265 97 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 97 E C 2.296 178.820 176.600 -0.126 0.000 0.996 97 E CA 1.031 57.377 56.400 -0.090 0.000 0.832 97 E CB -0.036 29.631 29.700 -0.054 0.000 0.756 97 E HN 0.485 nan 8.360 nan 0.000 0.491 98 A N 1.207 123.918 122.820 -0.182 0.000 1.978 98 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 98 A C 2.061 179.339 177.584 -0.510 0.000 1.170 98 A CA 1.324 53.206 52.037 -0.258 0.000 0.636 98 A CB -0.760 18.092 19.000 -0.247 0.000 0.810 98 A HN 0.459 nan 8.150 nan 0.000 0.448 99 I N -3.520 116.746 120.570 -0.508 0.000 3.891 99 I HA 0.529 4.699 4.170 -0.000 0.000 0.331 99 I C 0.738 176.744 176.117 -0.185 0.000 1.406 99 I CA -0.296 60.595 61.300 -0.681 0.000 1.139 99 I CB -0.172 37.435 38.000 -0.655 0.000 1.056 99 I HN 0.131 nan 8.210 nan 0.000 0.399 100 A N 1.747 124.534 122.820 -0.055 0.000 2.545 100 A HA 0.423 4.743 4.320 -0.000 0.000 0.253 100 A C 1.579 179.314 177.584 0.253 0.000 1.074 100 A CA 0.767 52.867 52.037 0.104 0.000 0.760 100 A CB -0.722 18.319 19.000 0.069 0.000 1.005 100 A HN 1.145 nan 8.150 nan 0.000 0.506 101 G N 1.268 110.210 108.800 0.237 0.000 2.205 101 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.261 101 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.261 101 G C 0.121 175.157 174.900 0.226 0.000 0.980 101 G CA 0.567 45.786 45.100 0.199 0.000 0.632 101 G HN 0.757 nan 8.290 nan 0.000 0.533 102 Y N 0.375 120.731 120.300 0.093 0.000 2.379 102 Y HA 0.560 5.110 4.550 -0.000 0.000 0.337 102 Y C 0.974 176.924 175.900 0.085 0.000 1.238 102 Y CA -0.851 57.322 58.100 0.122 0.000 1.405 102 Y CB 0.559 39.150 38.460 0.219 0.000 1.310 102 Y HN 0.016 nan 8.280 nan 0.000 0.569 103 L N 2.384 123.645 121.223 0.064 0.000 2.322 103 L HA 0.697 5.037 4.340 -0.000 0.000 0.279 103 L C 0.144 176.683 176.870 -0.552 0.000 1.036 103 L CA -0.799 53.840 54.840 -0.334 0.000 0.807 103 L CB 0.845 42.611 42.059 -0.489 0.000 1.226 103 L HN 0.765 nan 8.230 nan 0.000 0.433 104 A N 2.911 124.983 122.820 -1.246 0.000 2.386 104 A HA 0.905 5.225 4.320 -0.000 0.000 0.308 104 A C -1.434 175.050 177.584 -1.833 0.000 1.128 104 A CA -0.381 50.792 52.037 -1.441 0.000 0.789 104 A CB 1.446 19.290 19.000 -1.927 0.000 1.325 104 A HN 0.439 nan 8.150 nan 0.000 0.437 105 F N -0.036 119.369 119.950 -0.908 0.000 2.556 105 F HA 0.610 5.137 4.527 -0.000 0.000 0.314 105 F C 0.652 176.378 175.800 -0.123 0.000 1.106 105 F CA -0.464 57.255 58.000 -0.470 0.000 0.911 105 F CB 2.165 41.026 39.000 -0.232 0.000 1.190 105 F HN 0.720 nan 8.300 nan 0.000 0.448 106 A N 4.332 127.349 122.820 0.329 0.000 2.491 106 A HA 0.334 4.654 4.320 -0.000 0.000 0.261 106 A C -1.664 176.073 177.584 0.254 0.000 1.101 106 A CA -0.980 51.303 52.037 0.410 0.000 0.772 106 A CB -0.200 19.035 19.000 0.391 0.000 1.043 106 A HN 0.553 nan 8.150 nan 0.000 0.501 107 P HA -0.124 nan 4.420 nan 0.000 0.229 107 P C 0.608 177.978 177.300 0.115 0.000 1.160 107 P CA 1.048 64.242 63.100 0.156 0.000 0.777 107 P CB 0.054 31.847 31.700 0.155 0.000 0.814 108 D N 0.291 120.763 120.400 0.119 0.000 2.263 108 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 108 D C 1.297 177.638 176.300 0.067 0.000 0.971 108 D CA 1.240 55.291 54.000 0.085 0.000 0.867 108 D CB -0.734 40.115 40.800 0.081 0.000 0.929 108 D HN 0.321 nan 8.370 nan 0.000 0.492 109 C N -1.278 118.067 119.300 0.075 0.000 3.722 109 C HA 0.479 4.939 4.460 -0.000 0.000 0.279 109 C C 0.500 175.507 174.990 0.029 0.000 1.819 109 C CA 0.022 59.068 59.018 0.046 0.000 1.744 109 C CB -0.597 27.170 27.740 0.045 0.000 3.247 109 C HN 0.278 nan 8.230 nan 0.000 0.549 110 T N -1.529 113.048 114.554 0.038 0.000 2.901 110 T HA 0.628 4.978 4.350 -0.000 0.000 0.293 110 T C -1.349 173.350 174.700 -0.001 0.000 1.084 110 T CA -0.278 61.813 62.100 -0.014 0.000 1.008 110 T CB 2.311 71.158 68.868 -0.035 0.000 1.170 110 T HN 0.476 nan 8.240 nan 0.000 0.509 111 K N 1.042 121.419 120.400 -0.039 0.000 2.345 111 K HA 0.719 5.039 4.320 -0.000 0.000 0.255 111 K C -1.726 174.870 176.600 -0.006 0.000 0.934 111 K CA -0.798 55.488 56.287 -0.003 0.000 0.801 111 K CB 1.957 34.453 32.500 -0.006 0.000 1.137 111 K HN 0.549 nan 8.250 nan 0.000 0.424 112 V N 2.465 122.432 119.914 0.088 0.000 2.680 112 V HA 0.869 4.989 4.120 -0.000 0.000 0.309 112 V C -0.142 176.097 176.094 0.242 0.000 1.052 112 V CA -0.244 62.185 62.300 0.215 0.000 0.908 112 V CB 1.768 33.789 31.823 0.329 0.000 1.001 112 V HN 1.002 nan 8.190 nan 0.000 0.431 113 G N 2.878 111.819 108.800 0.235 0.000 2.489 113 G HA2 0.408 4.368 3.960 -0.000 0.000 0.291 113 G HA3 0.408 4.368 3.960 -0.000 0.000 0.291 113 G C -1.746 172.795 174.900 -0.598 0.000 1.487 113 G CA -0.635 44.388 45.100 -0.128 0.000 0.795 113 G HN 0.610 nan 8.290 nan 0.000 0.513 114 Q N -0.010 119.072 119.800 -1.197 0.000 2.288 114 Q HA 0.426 4.766 4.340 -0.000 0.000 0.254 114 Q C -0.556 175.162 176.000 -0.470 0.000 0.932 114 Q CA -0.578 54.488 55.803 -1.229 0.000 0.902 114 Q CB 0.890 28.893 28.738 -1.224 0.000 1.203 114 Q HN 0.574 nan 8.270 nan 0.000 0.415 115 Y N 0.000 120.070 120.300 -0.383 0.000 2.660 115 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 115 Y CA 0.000 57.980 58.100 -0.199 0.000 1.940 115 Y CB 0.000 38.388 38.460 -0.120 0.000 1.050 115 Y HN 0.000 nan 8.280 nan 0.000 0.758