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 2e7p_1_B DATA FIRST_RESID 3 DATA SEQUENCE KQELDAALKK AKELASSAPV VVFSKTYCGY CNRVKQLLTQ VGASYKVVEL DATA SEQUENCE DELSDGSQLQ SALAHWTGRG TVPNVFIGGK QIGGCDTVVE KHQRNELLPL DATA SEQUENCE LQDAAATAKT S 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.581 176.600 -0.032 0.000 0.988 3 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 3 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 4 Q N 1.157 120.943 119.800 -0.023 0.000 2.096 4 Q HA -0.083 4.256 4.340 -0.000 0.000 0.197 4 Q C 1.650 177.636 176.000 -0.023 0.000 0.964 4 Q CA 1.543 57.332 55.803 -0.024 0.000 0.838 4 Q CB -0.093 28.634 28.738 -0.018 0.000 0.906 4 Q HN 0.549 nan 8.270 nan 0.000 0.444 5 E N 0.978 121.168 120.200 -0.016 0.000 2.051 5 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 5 E C 2.040 178.634 176.600 -0.010 0.000 0.991 5 E CA 0.849 57.244 56.400 -0.009 0.000 0.799 5 E CB -0.418 29.283 29.700 0.001 0.000 0.748 5 E HN 0.095 nan 8.360 nan 0.000 0.449 6 L N 1.909 123.121 121.223 -0.017 0.000 2.083 6 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 6 L C 1.689 178.526 176.870 -0.054 0.000 1.083 6 L CA 1.849 56.672 54.840 -0.028 0.000 0.752 6 L CB -0.274 41.749 42.059 -0.061 0.000 0.899 6 L HN 0.051 nan 8.230 nan 0.000 0.433 7 D N -0.908 119.455 120.400 -0.060 0.000 2.149 7 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 7 D C 2.200 178.458 176.300 -0.069 0.000 0.972 7 D CA 1.275 55.231 54.000 -0.073 0.000 0.835 7 D CB -0.065 40.696 40.800 -0.065 0.000 0.966 7 D HN 0.392 nan 8.370 nan 0.000 0.476 8 A N 1.094 123.885 122.820 -0.049 0.000 1.873 8 A HA -0.002 4.318 4.320 -0.000 0.000 0.215 8 A C 2.300 179.859 177.584 -0.042 0.000 1.186 8 A CA 2.057 54.068 52.037 -0.043 0.000 0.616 8 A CB -0.678 18.306 19.000 -0.027 0.000 0.823 8 A HN 0.222 nan 8.150 nan 0.000 0.442 9 A N -0.568 122.236 122.820 -0.027 0.000 1.930 9 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 9 A C 2.111 179.675 177.584 -0.034 0.000 1.175 9 A CA 1.629 53.659 52.037 -0.012 0.000 0.627 9 A CB -0.599 18.410 19.000 0.016 0.000 0.815 9 A HN 0.680 nan 8.150 nan 0.000 0.443 10 L N 0.095 121.283 121.223 -0.058 0.000 2.042 10 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 10 L C 2.274 179.011 176.870 -0.221 0.000 1.076 10 L CA 2.574 57.337 54.840 -0.130 0.000 0.749 10 L CB -0.456 41.515 42.059 -0.146 0.000 0.893 10 L HN 0.419 nan 8.230 nan 0.000 0.432 11 K N -0.385 119.916 120.400 -0.165 0.000 2.057 11 K HA -0.236 4.084 4.320 -0.000 0.000 0.206 11 K C 2.305 178.828 176.600 -0.128 0.000 1.050 11 K CA 1.561 57.750 56.287 -0.164 0.000 0.935 11 K CB -0.087 32.346 32.500 -0.111 0.000 0.715 11 K HN 0.356 nan 8.250 nan 0.000 0.439 12 K N 0.135 120.488 120.400 -0.077 0.000 2.057 12 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 12 K C 2.035 178.631 176.600 -0.007 0.000 1.050 12 K CA 1.051 57.320 56.287 -0.030 0.000 0.935 12 K CB -0.127 32.373 32.500 -0.001 0.000 0.715 12 K HN 0.177 nan 8.250 nan 0.000 0.439 13 A N 1.842 124.641 122.820 -0.035 0.000 1.873 13 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 13 A C 1.937 179.503 177.584 -0.030 0.000 1.193 13 A CA 1.907 53.929 52.037 -0.024 0.000 0.629 13 A CB -0.456 18.510 19.000 -0.057 0.000 0.826 13 A HN 0.306 nan 8.150 nan 0.000 0.447 14 K N -0.762 119.475 120.400 -0.270 0.000 2.097 14 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 14 K C 2.150 178.669 176.600 -0.134 0.000 1.049 14 K CA 1.235 57.281 56.287 -0.402 0.000 0.933 14 K CB -0.107 31.986 32.500 -0.678 0.000 0.717 14 K HN 0.626 nan 8.250 nan 0.000 0.442 15 E N 1.508 121.656 120.200 -0.086 0.000 2.072 15 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 15 E C 1.994 178.597 176.600 0.005 0.000 0.985 15 E CA 0.990 57.369 56.400 -0.036 0.000 0.801 15 E CB -0.002 29.680 29.700 -0.031 0.000 0.750 15 E HN 0.250 nan 8.360 nan 0.000 0.452 16 L N 0.667 121.929 121.223 0.066 0.000 2.056 16 L HA -0.108 4.231 4.340 -0.000 0.000 0.207 16 L C 2.815 179.710 176.870 0.042 0.000 1.078 16 L CA 1.139 56.032 54.840 0.089 0.000 0.749 16 L CB -0.544 41.654 42.059 0.231 0.000 0.901 16 L HN 0.114 nan 8.230 nan 0.000 0.433 17 A N -0.965 121.919 122.820 0.106 0.000 1.948 17 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 17 A C 2.302 179.803 177.584 -0.139 0.000 1.177 17 A CA 2.342 54.228 52.037 -0.251 0.000 0.636 17 A CB -0.484 18.090 19.000 -0.711 0.000 0.815 17 A HN 0.396 nan 8.150 nan 0.000 0.449 18 S N -0.723 114.956 115.700 -0.035 0.000 2.557 18 S HA 0.078 4.548 4.470 -0.000 0.000 0.223 18 S C 1.597 176.204 174.600 0.012 0.000 0.969 18 S CA 0.463 58.676 58.200 0.020 0.000 0.927 18 S CB 0.136 63.359 63.200 0.038 0.000 0.806 18 S HN 0.825 nan 8.310 nan 0.000 0.489 19 S N 0.994 116.689 115.700 -0.009 0.000 2.562 19 S HA 0.525 4.995 4.470 -0.000 0.000 0.221 19 S C 0.586 175.179 174.600 -0.010 0.000 0.975 19 S CA 0.112 58.304 58.200 -0.013 0.000 0.918 19 S CB 0.108 63.293 63.200 -0.026 0.000 0.772 19 S HN 0.449 nan 8.310 nan 0.000 0.531 20 A N 1.035 123.855 122.820 -0.001 0.000 2.594 20 A HA 0.760 5.080 4.320 -0.000 0.000 0.291 20 A C -2.498 175.110 177.584 0.040 0.000 1.105 20 A CA -1.632 50.411 52.037 0.010 0.000 0.694 20 A CB 0.361 19.358 19.000 -0.005 0.000 1.291 20 A HN 0.059 nan 8.150 nan 0.000 0.410 21 P HA 0.008 nan 4.420 nan 0.000 0.217 21 P C -0.006 177.346 177.300 0.086 0.000 1.150 21 P CA 1.157 64.294 63.100 0.062 0.000 0.832 21 P CB 0.101 31.833 31.700 0.052 0.000 0.787 22 V N -0.403 119.569 119.914 0.098 0.000 2.588 22 V HA 0.325 4.445 4.120 -0.000 0.000 0.304 22 V C -0.381 175.785 176.094 0.120 0.000 1.042 22 V CA -0.774 61.601 62.300 0.125 0.000 0.877 22 V CB 2.674 34.580 31.823 0.137 0.000 0.996 22 V HN -0.356 nan 8.190 nan 0.000 0.425 23 V N 4.907 124.897 119.914 0.125 0.000 2.531 23 V HA 0.518 4.638 4.120 -0.000 0.000 0.301 23 V C -0.474 175.654 176.094 0.057 0.000 1.034 23 V CA -0.635 61.674 62.300 0.015 0.000 0.865 23 V CB 2.166 33.916 31.823 -0.122 0.000 0.995 23 V HN 0.608 nan 8.190 nan 0.000 0.424 24 V N 5.216 125.106 119.914 -0.040 0.000 2.326 24 V HA 0.448 4.568 4.120 -0.000 0.000 0.281 24 V C -0.460 175.579 176.094 -0.091 0.000 1.015 24 V CA -0.467 61.841 62.300 0.013 0.000 0.823 24 V CB 0.873 32.719 31.823 0.039 0.000 1.009 24 V HN 0.662 nan 8.190 nan 0.000 0.436 25 F N 3.086 123.120 119.950 0.140 0.000 2.467 25 F HA 0.536 5.063 4.527 -0.000 0.000 0.362 25 F C 0.890 176.721 175.800 0.051 0.000 1.090 25 F CA 0.633 58.694 58.000 0.101 0.000 1.202 25 F CB 1.246 40.326 39.000 0.132 0.000 1.113 25 F HN 0.502 nan 8.300 nan 0.000 0.541 26 S N 3.173 118.974 115.700 0.168 0.000 2.661 26 S HA 0.711 5.181 4.470 -0.000 0.000 0.285 26 S C -1.196 173.407 174.600 0.004 0.000 1.138 26 S CA -0.922 57.313 58.200 0.059 0.000 0.855 26 S CB 1.441 64.660 63.200 0.032 0.000 1.136 26 S HN 0.585 nan 8.310 nan 0.000 0.484 27 K N 0.947 121.281 120.400 -0.109 0.000 2.371 27 K HA 0.341 4.660 4.320 -0.000 0.000 0.251 27 K C 0.927 177.358 176.600 -0.281 0.000 0.934 27 K CA -0.449 55.695 56.287 -0.238 0.000 0.798 27 K CB 1.630 33.834 32.500 -0.495 0.000 1.204 27 K HN 0.789 nan 8.250 nan 0.000 0.427 28 T N -1.298 113.170 114.554 -0.145 0.000 2.849 28 T HA -0.216 4.134 4.350 -0.000 0.000 0.270 28 T C 1.593 176.283 174.700 -0.017 0.000 1.066 28 T CA 1.367 63.448 62.100 -0.031 0.000 1.130 28 T CB -0.410 68.498 68.868 0.067 0.000 0.864 28 T HN 0.722 nan 8.240 nan 0.000 0.481 29 Y N -0.362 119.960 120.300 0.036 0.000 2.449 29 Y HA 0.542 5.092 4.550 -0.000 0.000 0.254 29 Y C 1.356 177.272 175.900 0.028 0.000 1.140 29 Y CA -2.072 56.044 58.100 0.027 0.000 1.272 29 Y CB -1.018 37.456 38.460 0.024 0.000 1.114 29 Y HN 0.280 nan 8.280 nan 0.000 0.525 30 C N 3.374 122.471 119.300 -0.339 0.000 2.624 30 C HA 0.455 4.914 4.460 -0.000 0.000 0.397 30 C C 2.216 177.189 174.990 -0.028 0.000 1.331 30 C CA 0.530 59.452 59.018 -0.160 0.000 1.716 30 C CB -0.459 27.144 27.740 -0.227 0.000 2.452 30 C HN 0.850 nan 8.230 nan 0.000 0.586 31 G N 3.786 112.580 108.800 -0.010 0.000 2.469 31 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 31 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 31 G C 1.034 175.852 174.900 -0.136 0.000 1.136 31 G CA 1.086 46.129 45.100 -0.096 0.000 0.759 31 G HN 0.882 nan 8.290 nan 0.000 0.562 32 Y N 0.196 120.484 120.300 -0.021 0.000 2.242 32 Y HA -0.072 4.478 4.550 -0.000 0.000 0.291 32 Y C 3.110 178.983 175.900 -0.045 0.000 1.137 32 Y CA 0.636 58.717 58.100 -0.031 0.000 1.181 32 Y CB -0.617 37.825 38.460 -0.029 0.000 0.989 32 Y HN 0.225 nan 8.280 nan 0.000 0.527 33 C N -0.051 119.307 119.300 0.095 0.000 2.446 33 C HA -0.157 4.303 4.460 -0.000 0.000 0.277 33 C C 2.504 177.497 174.990 0.005 0.000 1.275 33 C CA 0.884 59.919 59.018 0.028 0.000 1.727 33 C CB -1.024 26.709 27.740 -0.012 0.000 2.010 33 C HN 0.570 nan 8.230 nan 0.000 0.486 34 N N 0.769 119.466 118.700 -0.005 0.000 2.069 34 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 34 N C 1.870 177.368 175.510 -0.021 0.000 1.031 34 N CA 1.173 54.218 53.050 -0.009 0.000 0.852 34 N CB -0.579 37.898 38.487 -0.016 0.000 1.018 34 N HN 0.570 nan 8.380 nan 0.000 0.423 35 R N 0.669 121.154 120.500 -0.025 0.000 2.081 35 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 35 R C 2.071 178.345 176.300 -0.044 0.000 1.131 35 R CA 0.898 56.979 56.100 -0.032 0.000 0.960 35 R CB -0.435 29.848 30.300 -0.027 0.000 0.856 35 R HN 0.016 nan 8.270 nan 0.000 0.436 36 V N 1.171 121.064 119.914 -0.036 0.000 2.358 36 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 36 V C 1.807 177.788 176.094 -0.188 0.000 1.047 36 V CA 1.891 64.135 62.300 -0.093 0.000 1.035 36 V CB -0.200 31.581 31.823 -0.070 0.000 0.658 36 V HN 0.384 nan 8.190 nan 0.000 0.452 37 K N -0.528 119.779 120.400 -0.155 0.000 2.057 37 K HA -0.215 4.104 4.320 -0.000 0.000 0.207 37 K C 2.150 178.687 176.600 -0.105 0.000 1.049 37 K CA 1.842 58.021 56.287 -0.180 0.000 0.931 37 K CB -0.240 32.282 32.500 0.038 0.000 0.714 37 K HN 0.580 nan 8.250 nan 0.000 0.440 38 Q N 0.393 120.157 119.800 -0.059 0.000 2.124 38 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 38 Q C 2.127 178.075 176.000 -0.086 0.000 0.977 38 Q CA 0.936 56.715 55.803 -0.041 0.000 0.850 38 Q CB -0.147 28.572 28.738 -0.032 0.000 0.901 38 Q HN 0.188 nan 8.270 nan 0.000 0.429 39 L N 0.641 121.779 121.223 -0.142 0.000 2.072 39 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 39 L C 1.936 178.674 176.870 -0.221 0.000 1.079 39 L CA 1.462 56.178 54.840 -0.206 0.000 0.752 39 L CB -0.462 41.459 42.059 -0.231 0.000 0.906 39 L HN 0.153 nan 8.230 nan 0.000 0.436 40 L N -1.118 119.942 121.223 -0.272 0.000 2.046 40 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 40 L C 2.347 179.167 176.870 -0.085 0.000 1.077 40 L CA 1.765 56.424 54.840 -0.301 0.000 0.747 40 L CB -1.083 40.523 42.059 -0.755 0.000 0.896 40 L HN 0.252 nan 8.230 nan 0.000 0.432 41 T N -1.040 113.522 114.554 0.013 0.000 2.684 41 T HA -0.324 4.026 4.350 -0.000 0.000 0.267 41 T C 1.820 176.541 174.700 0.034 0.000 1.036 41 T CA 1.737 63.913 62.100 0.128 0.000 1.148 41 T CB -0.254 68.697 68.868 0.137 0.000 0.863 41 T HN 0.375 nan 8.240 nan 0.000 0.436 42 Q N 0.792 120.577 119.800 -0.025 0.000 2.133 42 Q HA -0.153 4.187 4.340 -0.000 0.000 0.208 42 Q C 2.107 178.091 176.000 -0.027 0.000 0.991 42 Q CA 1.947 57.726 55.803 -0.039 0.000 0.867 42 Q CB -0.208 28.478 28.738 -0.087 0.000 0.911 42 Q HN 0.584 nan 8.270 nan 0.000 0.417 43 V N -3.546 116.341 119.914 -0.045 0.000 3.633 43 V HA 0.425 4.545 4.120 -0.000 0.000 0.283 43 V C 0.955 177.060 176.094 0.019 0.000 1.305 43 V CA 0.632 62.925 62.300 -0.012 0.000 1.153 43 V CB -0.180 31.625 31.823 -0.030 0.000 0.950 43 V HN 0.463 nan 8.190 nan 0.000 0.432 44 G N -0.011 108.809 108.800 0.033 0.000 2.143 44 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.248 44 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.248 44 G C 0.428 175.373 174.900 0.075 0.000 0.991 44 G CA 0.260 45.391 45.100 0.051 0.000 0.689 44 G HN 1.726 nan 8.290 nan 0.000 0.522 45 A N 0.042 122.921 122.820 0.099 0.000 2.498 45 A HA 0.603 4.923 4.320 -0.000 0.000 0.239 45 A C 0.919 178.634 177.584 0.218 0.000 1.068 45 A CA 0.999 53.120 52.037 0.141 0.000 0.766 45 A CB 0.367 19.438 19.000 0.118 0.000 1.003 45 A HN 1.151 nan 8.150 nan 0.000 0.497 46 S N 1.800 117.587 115.700 0.144 0.000 2.416 46 S HA 0.512 4.982 4.470 -0.000 0.000 0.287 46 S C -0.704 173.986 174.600 0.149 0.000 1.139 46 S CA -0.079 58.171 58.200 0.084 0.000 1.058 46 S CB -0.400 62.821 63.200 0.035 0.000 0.967 46 S HN 0.635 nan 8.310 nan 0.000 0.495 47 Y N 0.521 120.811 120.300 -0.016 0.000 2.524 47 Y HA 0.685 5.235 4.550 0.000 0.000 0.347 47 Y C -0.705 175.173 175.900 -0.036 0.000 1.005 47 Y CA -1.392 56.695 58.100 -0.022 0.000 1.025 47 Y CB 1.213 39.661 38.460 -0.021 0.000 1.275 47 Y HN 0.356 nan 8.280 nan 0.000 0.460 48 K N 2.727 123.145 120.400 0.029 0.000 2.182 48 K HA 0.687 5.007 4.320 -0.000 0.000 0.262 48 K C -1.799 174.798 176.600 -0.006 0.000 0.957 48 K CA -0.736 55.514 56.287 -0.060 0.000 0.842 48 K CB 1.735 34.192 32.500 -0.072 0.000 1.099 48 K HN 0.755 nan 8.250 nan 0.000 0.438 49 V N 4.241 124.136 119.914 -0.031 0.000 2.435 49 V HA 0.269 4.389 4.120 -0.000 0.000 0.290 49 V C -0.452 175.591 176.094 -0.085 0.000 1.030 49 V CA -0.899 61.392 62.300 -0.014 0.000 0.881 49 V CB 1.680 33.533 31.823 0.050 0.000 0.983 49 V HN 0.533 nan 8.190 nan 0.000 0.445 50 V N 4.663 124.488 119.914 -0.149 0.000 2.294 50 V HA 0.321 4.441 4.120 -0.000 0.000 0.272 50 V C 0.142 176.246 176.094 0.018 0.000 1.027 50 V CA -0.673 61.565 62.300 -0.102 0.000 0.823 50 V CB 1.050 32.724 31.823 -0.249 0.000 1.030 50 V HN 0.800 nan 8.190 nan 0.000 0.457 51 E N 4.984 125.201 120.200 0.029 0.000 2.029 51 E HA 0.175 4.525 4.350 -0.000 0.000 0.276 51 E C 0.972 177.615 176.600 0.072 0.000 1.163 51 E CA -0.098 56.328 56.400 0.044 0.000 0.909 51 E CB 1.314 31.032 29.700 0.030 0.000 1.046 51 E HN 0.574 nan 8.360 nan 0.000 0.406 52 L N 1.947 123.228 121.223 0.097 0.000 2.191 52 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 52 L C 1.727 178.650 176.870 0.088 0.000 1.103 52 L CA 1.177 56.084 54.840 0.111 0.000 0.769 52 L CB -0.242 41.890 42.059 0.122 0.000 0.908 52 L HN 0.384 nan 8.230 nan 0.000 0.438 53 D N -0.707 119.743 120.400 0.083 0.000 2.355 53 D HA -0.148 4.491 4.640 -0.000 0.000 0.218 53 D C 1.299 177.651 176.300 0.086 0.000 1.004 53 D CA 0.516 54.579 54.000 0.104 0.000 0.880 53 D CB -0.078 40.822 40.800 0.167 0.000 0.911 53 D HN 0.404 nan 8.370 nan 0.000 0.528 54 E N -0.196 120.046 120.200 0.070 0.000 2.474 54 E HA 0.215 4.565 4.350 -0.000 0.000 0.195 54 E C 0.085 176.716 176.600 0.051 0.000 1.039 54 E CA -0.067 56.367 56.400 0.056 0.000 0.881 54 E CB 0.621 30.348 29.700 0.045 0.000 0.970 54 E HN 0.305 nan 8.360 nan 0.000 0.486 55 L N 0.745 122.003 121.223 0.058 0.000 2.341 55 L HA 0.218 4.558 4.340 -0.000 0.000 0.278 55 L C 1.444 178.345 176.870 0.051 0.000 1.005 55 L CA -0.489 54.383 54.840 0.054 0.000 0.818 55 L CB 1.808 43.907 42.059 0.066 0.000 1.259 55 L HN -0.029 nan 8.230 nan 0.000 0.418 56 S N -0.107 115.618 115.700 0.042 0.000 2.419 56 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 56 S C 0.982 175.606 174.600 0.039 0.000 1.016 56 S CA 1.211 59.434 58.200 0.037 0.000 0.974 56 S CB -0.248 62.970 63.200 0.030 0.000 0.786 56 S HN 0.834 nan 8.310 nan 0.000 0.492 57 D N 0.769 121.194 120.400 0.042 0.000 2.395 57 D HA 0.217 4.857 4.640 -0.000 0.000 0.226 57 D C 1.547 177.879 176.300 0.053 0.000 1.146 57 D CA 0.381 54.407 54.000 0.043 0.000 0.830 57 D CB -0.594 40.228 40.800 0.038 0.000 0.958 57 D HN 0.406 nan 8.370 nan 0.000 0.501 58 G N 0.950 109.786 108.800 0.061 0.000 2.476 58 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.218 58 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.218 58 G C 1.554 176.490 174.900 0.060 0.000 1.164 58 G CA 1.145 46.288 45.100 0.072 0.000 0.768 58 G HN 0.428 nan 8.290 nan 0.000 0.560 59 S N -0.159 115.571 115.700 0.051 0.000 2.368 59 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 59 S C 2.523 177.142 174.600 0.033 0.000 1.030 59 S CA 1.958 60.182 58.200 0.041 0.000 0.999 59 S CB -0.224 62.999 63.200 0.038 0.000 0.844 59 S HN 0.386 nan 8.310 nan 0.000 0.459 60 Q N 0.636 120.459 119.800 0.037 0.000 2.119 60 Q HA 0.108 4.448 4.340 -0.000 0.000 0.201 60 Q C 2.060 178.082 176.000 0.038 0.000 0.972 60 Q CA 0.866 56.693 55.803 0.039 0.000 0.847 60 Q CB -0.525 28.236 28.738 0.038 0.000 0.903 60 Q HN 0.351 nan 8.270 nan 0.000 0.433 61 L N 0.647 121.891 121.223 0.036 0.000 1.989 61 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 61 L C 2.365 179.226 176.870 -0.014 0.000 1.071 61 L CA 1.940 56.792 54.840 0.021 0.000 0.749 61 L CB -1.219 40.875 42.059 0.057 0.000 0.890 61 L HN 0.365 nan 8.230 nan 0.000 0.431 62 Q N -1.498 118.303 119.800 0.001 0.000 2.096 62 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 62 Q C 2.456 178.437 176.000 -0.032 0.000 0.982 62 Q CA 2.171 57.964 55.803 -0.017 0.000 0.850 62 Q CB -0.081 28.661 28.738 0.008 0.000 0.901 62 Q HN 0.435 nan 8.270 nan 0.000 0.422 63 S N -0.693 114.994 115.700 -0.022 0.000 2.368 63 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 63 S C 1.887 176.472 174.600 -0.024 0.000 1.029 63 S CA 1.051 59.209 58.200 -0.070 0.000 0.988 63 S CB -0.392 62.787 63.200 -0.035 0.000 0.838 63 S HN 0.567 nan 8.310 nan 0.000 0.462 64 A N 1.476 124.352 122.820 0.093 0.000 1.892 64 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 64 A C 2.158 179.859 177.584 0.195 0.000 1.188 64 A CA 1.709 53.854 52.037 0.180 0.000 0.631 64 A CB -0.973 18.081 19.000 0.090 0.000 0.822 64 A HN 0.564 nan 8.150 nan 0.000 0.447 65 L N -0.910 120.366 121.223 0.088 0.000 2.079 65 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 65 L C 3.054 179.957 176.870 0.056 0.000 1.081 65 L CA 1.124 56.014 54.840 0.083 0.000 0.752 65 L CB -0.439 41.557 42.059 -0.104 0.000 0.896 65 L HN 0.462 nan 8.230 nan 0.000 0.433 66 A N -0.941 121.871 122.820 -0.014 0.000 1.897 66 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 66 A C 1.969 179.550 177.584 -0.006 0.000 1.181 66 A CA 1.409 53.408 52.037 -0.062 0.000 0.620 66 A CB -0.800 18.118 19.000 -0.136 0.000 0.821 66 A HN 0.441 nan 8.150 nan 0.000 0.443 67 H N -2.793 116.326 119.070 0.081 0.000 2.290 67 H HA -0.225 4.331 4.556 -0.000 0.000 0.298 67 H C 1.862 177.292 175.328 0.170 0.000 1.087 67 H CA 2.068 58.176 56.048 0.100 0.000 1.291 67 H CB -0.147 29.670 29.762 0.092 0.000 1.369 67 H HN 0.765 nan 8.280 nan 0.000 0.492 68 W N 1.504 122.881 121.300 0.128 0.000 2.413 68 W HA -0.134 4.527 4.660 0.000 0.000 0.315 68 W C 2.518 179.071 176.519 0.057 0.000 1.186 68 W CA 2.176 59.567 57.345 0.076 0.000 1.326 68 W CB -0.848 28.649 29.460 0.063 0.000 1.153 68 W HN 0.154 nan 8.180 nan 0.000 0.489 69 T N -2.745 111.741 114.554 -0.115 0.000 3.057 69 T HA 0.275 4.625 4.350 -0.000 0.000 0.254 69 T C 1.744 176.349 174.700 -0.158 0.000 1.094 69 T CA 1.054 62.959 62.100 -0.324 0.000 1.088 69 T CB -0.398 68.219 68.868 -0.418 0.000 0.934 69 T HN 0.734 nan 8.240 nan 0.000 0.497 70 G N 1.689 110.448 108.800 -0.068 0.000 2.184 70 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.264 70 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.264 70 G C 0.117 174.968 174.900 -0.082 0.000 0.975 70 G CA 0.234 45.300 45.100 -0.056 0.000 0.642 70 G HN 0.872 nan 8.290 nan 0.000 0.536 71 R N 0.223 120.659 120.500 -0.107 0.000 2.255 71 R HA 0.545 4.885 4.340 -0.000 0.000 0.326 71 R C 1.302 177.549 176.300 -0.089 0.000 0.986 71 R CA 0.133 56.167 56.100 -0.110 0.000 0.847 71 R CB 0.679 30.891 30.300 -0.146 0.000 1.111 71 R HN 0.219 nan 8.270 nan 0.000 0.452 72 G N 2.363 111.116 108.800 -0.077 0.000 3.126 72 G HA2 0.007 3.967 3.960 -0.000 0.000 0.224 72 G HA3 0.007 3.967 3.960 -0.000 0.000 0.224 72 G C 0.032 174.904 174.900 -0.048 0.000 1.142 72 G CA 0.294 45.356 45.100 -0.063 0.000 0.759 72 G HN 0.659 nan 8.290 nan 0.000 0.550 73 T N -1.823 112.697 114.554 -0.057 0.000 2.942 73 T HA 0.642 4.992 4.350 -0.000 0.000 0.289 73 T C -0.286 174.393 174.700 -0.036 0.000 1.044 73 T CA -0.646 61.427 62.100 -0.046 0.000 1.023 73 T CB 2.060 70.882 68.868 -0.078 0.000 1.123 73 T HN 0.470 nan 8.240 nan 0.000 0.512 74 V N -0.795 119.111 119.914 -0.014 0.000 2.612 74 V HA 0.790 4.910 4.120 -0.000 0.000 0.301 74 V C -2.545 173.543 176.094 -0.009 0.000 1.046 74 V CA -2.448 59.856 62.300 0.007 0.000 0.946 74 V CB 0.741 32.574 31.823 0.016 0.000 1.003 74 V HN 0.915 nan 8.190 nan 0.000 0.459 75 P HA 0.318 nan 4.420 nan 0.000 0.276 75 P C -1.108 176.207 177.300 0.025 0.000 1.252 75 P CA -0.347 62.773 63.100 0.034 0.000 0.802 75 P CB 0.874 32.589 31.700 0.024 0.000 1.035 76 N N 0.949 119.723 118.700 0.124 0.000 2.491 76 N HA 0.288 5.028 4.740 -0.000 0.000 0.274 76 N C -1.638 174.000 175.510 0.213 0.000 1.023 76 N CA -0.407 52.706 53.050 0.105 0.000 0.902 76 N CB 1.014 39.593 38.487 0.154 0.000 1.267 76 N HN 0.010 nan 8.380 nan 0.000 0.503 77 V N 4.124 124.003 119.914 -0.058 0.000 2.513 77 V HA 0.581 4.701 4.120 -0.000 0.000 0.299 77 V C -0.669 175.298 176.094 -0.212 0.000 1.035 77 V CA -0.502 61.792 62.300 -0.011 0.000 0.889 77 V CB 1.024 32.807 31.823 -0.065 0.000 0.988 77 V HN 0.402 nan 8.190 nan 0.000 0.440 78 F N 4.640 124.626 119.950 0.060 0.000 2.507 78 F HA 0.681 5.208 4.527 0.000 0.000 0.325 78 F C -0.029 175.793 175.800 0.038 0.000 1.116 78 F CA -0.596 57.439 58.000 0.058 0.000 0.930 78 F CB 1.768 40.845 39.000 0.130 0.000 1.146 78 F HN 0.207 nan 8.300 nan 0.000 0.447 79 I N 1.999 122.664 120.570 0.159 0.000 2.447 79 I HA 0.459 4.629 4.170 -0.000 0.000 0.287 79 I C 0.491 176.679 176.117 0.118 0.000 1.023 79 I CA -0.796 60.572 61.300 0.113 0.000 1.083 79 I CB 1.830 39.861 38.000 0.051 0.000 1.245 79 I HN 0.806 nan 8.210 nan 0.000 0.434 80 G N 4.176 113.043 108.800 0.113 0.000 2.273 80 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.280 80 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.280 80 G C 1.006 175.984 174.900 0.130 0.000 1.047 80 G CA 0.606 45.766 45.100 0.100 0.000 0.869 80 G HN 1.558 nan 8.290 nan 0.000 0.502 81 G N -1.655 107.252 108.800 0.178 0.000 2.189 81 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.267 81 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.267 81 G C 0.403 175.503 174.900 0.333 0.000 0.975 81 G CA 1.383 46.615 45.100 0.220 0.000 0.644 81 G HN 1.144 nan 8.290 nan 0.000 0.537 82 K N 0.445 121.014 120.400 0.282 0.000 2.123 82 K HA 0.540 4.860 4.320 -0.000 0.000 0.259 82 K C 0.349 177.021 176.600 0.121 0.000 0.960 82 K CA -0.608 55.807 56.287 0.215 0.000 0.872 82 K CB 1.217 33.775 32.500 0.096 0.000 1.079 82 K HN 0.301 nan 8.250 nan 0.000 0.440 83 Q N 2.137 121.888 119.800 -0.083 0.000 2.297 83 Q HA 0.065 4.405 4.340 -0.000 0.000 0.267 83 Q C 0.512 176.287 176.000 -0.374 0.000 1.006 83 Q CA 0.031 55.497 55.803 -0.562 0.000 0.896 83 Q CB 0.611 29.035 28.738 -0.522 0.000 1.186 83 Q HN 0.506 nan 8.270 nan 0.000 0.392 84 I N 0.426 120.740 120.570 -0.426 0.000 3.136 84 I HA 0.344 4.514 4.170 -0.000 0.000 0.262 84 I C 1.123 177.092 176.117 -0.247 0.000 1.132 84 I CA 1.108 62.259 61.300 -0.248 0.000 1.450 84 I CB -0.680 37.217 38.000 -0.172 0.000 1.315 84 I HN 0.809 nan 8.210 nan 0.000 0.460 85 G N -0.167 108.456 108.800 -0.295 0.000 2.288 85 G HA2 0.230 4.190 3.960 -0.000 0.000 0.227 85 G HA3 0.230 4.190 3.960 -0.000 0.000 0.227 85 G C -0.250 174.535 174.900 -0.192 0.000 1.339 85 G CA -0.286 44.670 45.100 -0.240 0.000 1.057 85 G HN 0.541 nan 8.290 nan 0.000 0.470 86 G N -1.682 107.023 108.800 -0.158 0.000 2.702 86 G HA2 0.478 4.438 3.960 -0.000 0.000 0.254 86 G HA3 0.478 4.438 3.960 -0.000 0.000 0.254 86 G C 1.355 176.189 174.900 -0.110 0.000 1.380 86 G CA 1.075 46.091 45.100 -0.140 0.000 1.042 86 G HN 1.593 nan 8.290 nan 0.000 0.557 87 C N -0.730 118.509 119.300 -0.102 0.000 2.446 87 C HA -0.021 4.439 4.460 -0.000 0.000 0.277 87 C C 2.472 177.453 174.990 -0.015 0.000 1.275 87 C CA 1.761 60.770 59.018 -0.016 0.000 1.727 87 C CB -1.135 26.691 27.740 0.142 0.000 2.010 87 C HN 0.638 nan 8.230 nan 0.000 0.486 88 D N 0.297 120.659 120.400 -0.063 0.000 2.123 88 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 88 D C 2.339 178.617 176.300 -0.035 0.000 0.992 88 D CA 2.047 56.028 54.000 -0.032 0.000 0.833 88 D CB -0.647 40.112 40.800 -0.067 0.000 0.954 88 D HN 0.549 nan 8.370 nan 0.000 0.455 89 T N 0.348 114.862 114.554 -0.066 0.000 2.777 89 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 89 T C 2.285 176.959 174.700 -0.044 0.000 1.040 89 T CA 0.715 62.777 62.100 -0.063 0.000 1.141 89 T CB -0.337 68.475 68.868 -0.094 0.000 0.868 89 T HN -0.017 nan 8.240 nan 0.000 0.444 90 V N 1.270 121.156 119.914 -0.047 0.000 2.358 90 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 90 V C 2.679 178.778 176.094 0.008 0.000 1.047 90 V CA 1.167 63.446 62.300 -0.034 0.000 1.035 90 V CB -0.695 31.091 31.823 -0.062 0.000 0.658 90 V HN 0.300 nan 8.190 nan 0.000 0.452 91 V N -0.161 119.763 119.914 0.017 0.000 2.343 91 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 91 V C 2.462 178.603 176.094 0.077 0.000 1.051 91 V CA 2.280 64.618 62.300 0.063 0.000 1.036 91 V CB -0.503 31.354 31.823 0.056 0.000 0.654 91 V HN 0.637 nan 8.190 nan 0.000 0.451 92 E N -0.097 120.122 120.200 0.031 0.000 2.110 92 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 92 E C 2.298 178.904 176.600 0.011 0.000 0.988 92 E CA 0.970 57.378 56.400 0.013 0.000 0.804 92 E CB 0.049 29.745 29.700 -0.007 0.000 0.745 92 E HN 0.437 nan 8.360 nan 0.000 0.458 93 K N 0.040 120.450 120.400 0.016 0.000 2.032 93 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 93 K C 2.163 178.790 176.600 0.044 0.000 1.048 93 K CA 1.717 58.015 56.287 0.017 0.000 0.927 93 K CB -0.703 31.805 32.500 0.012 0.000 0.712 93 K HN 0.332 nan 8.250 nan 0.000 0.441 94 H N 1.439 120.494 119.070 -0.025 0.000 2.353 94 H HA -0.054 4.502 4.556 -0.000 0.000 0.300 94 H C 1.966 177.285 175.328 -0.015 0.000 1.090 94 H CA 1.887 57.922 56.048 -0.020 0.000 1.327 94 H CB 0.042 29.791 29.762 -0.022 0.000 1.383 94 H HN 0.240 nan 8.280 nan 0.000 0.508 95 Q N -0.107 119.617 119.800 -0.127 0.000 2.167 95 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 95 Q C 1.981 177.900 176.000 -0.134 0.000 0.970 95 Q CA 1.224 56.924 55.803 -0.170 0.000 0.855 95 Q CB 0.085 28.787 28.738 -0.061 0.000 0.911 95 Q HN 0.452 nan 8.270 nan 0.000 0.438 96 R N 0.656 121.106 120.500 -0.083 0.000 2.313 96 R HA 0.022 4.362 4.340 -0.000 0.000 0.199 96 R C 0.202 176.465 176.300 -0.062 0.000 0.958 96 R CA -0.037 56.027 56.100 -0.060 0.000 1.047 96 R CB 0.009 30.288 30.300 -0.035 0.000 0.955 96 R HN 0.184 nan 8.270 nan 0.000 0.481 97 N N 1.544 120.188 118.700 -0.094 0.000 2.721 97 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 97 N C -0.334 175.164 175.510 -0.019 0.000 1.072 97 N CA 0.962 53.973 53.050 -0.065 0.000 0.710 97 N CB -0.730 37.720 38.487 -0.062 0.000 0.993 97 N HN 0.506 nan 8.380 nan 0.000 0.547 98 E N -0.920 119.275 120.200 -0.008 0.000 2.452 98 E HA 0.035 4.385 4.350 -0.000 0.000 0.197 98 E C 1.650 178.260 176.600 0.017 0.000 1.022 98 E CA -0.074 56.327 56.400 0.002 0.000 0.890 98 E CB 0.259 29.956 29.700 -0.005 0.000 0.918 98 E HN 0.288 nan 8.360 nan 0.000 0.496 99 L N 0.642 121.890 121.223 0.041 0.000 2.068 99 L HA -0.040 4.300 4.340 -0.000 0.000 0.204 99 L C 1.843 178.739 176.870 0.044 0.000 1.076 99 L CA 1.468 56.337 54.840 0.049 0.000 0.753 99 L CB -0.219 41.894 42.059 0.090 0.000 0.910 99 L HN 0.107 nan 8.230 nan 0.000 0.439 100 L N -0.151 121.106 121.223 0.058 0.000 2.012 100 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 100 L C -0.203 176.685 176.870 0.030 0.000 1.073 100 L CA 1.428 56.295 54.840 0.044 0.000 0.748 100 L CB -1.803 40.285 42.059 0.049 0.000 0.891 100 L HN 0.258 nan 8.230 nan 0.000 0.431 101 P HA -0.169 nan 4.420 nan 0.000 0.218 101 P C 1.857 179.168 177.300 0.019 0.000 1.148 101 P CA 1.304 64.415 63.100 0.018 0.000 0.822 101 P CB 0.076 31.783 31.700 0.012 0.000 0.784 102 L N -1.598 119.637 121.223 0.019 0.000 2.056 102 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 102 L C 2.374 179.259 176.870 0.025 0.000 1.078 102 L CA 1.244 56.096 54.840 0.019 0.000 0.749 102 L CB -0.864 41.203 42.059 0.013 0.000 0.901 102 L HN -0.044 nan 8.230 nan 0.000 0.433 103 L N -0.813 120.426 121.223 0.027 0.000 2.093 103 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 103 L C 2.659 179.548 176.870 0.032 0.000 1.085 103 L CA 1.129 55.988 54.840 0.032 0.000 0.755 103 L CB -0.471 41.608 42.059 0.033 0.000 0.904 103 L HN 0.356 nan 8.230 nan 0.000 0.435 104 Q N 0.084 119.900 119.800 0.027 0.000 2.083 104 Q HA -0.202 4.138 4.340 -0.000 0.000 0.198 104 Q C 1.650 177.664 176.000 0.024 0.000 0.969 104 Q CA 1.515 57.332 55.803 0.024 0.000 0.838 104 Q CB 0.145 28.895 28.738 0.021 0.000 0.900 104 Q HN 0.445 nan 8.270 nan 0.000 0.436 105 D N 0.590 121.004 120.400 0.023 0.000 2.106 105 D HA -0.188 4.452 4.640 -0.000 0.000 0.191 105 D C 1.673 177.990 176.300 0.029 0.000 0.997 105 D CA 1.657 55.671 54.000 0.024 0.000 0.834 105 D CB -0.367 40.447 40.800 0.023 0.000 0.956 105 D HN 0.399 nan 8.370 nan 0.000 0.448 106 A N 0.584 123.424 122.820 0.034 0.000 2.070 106 A HA 0.040 4.360 4.320 -0.000 0.000 0.220 106 A C 2.145 179.750 177.584 0.036 0.000 1.159 106 A CA 1.736 53.797 52.037 0.040 0.000 0.656 106 A CB -0.433 18.596 19.000 0.049 0.000 0.800 106 A HN 0.233 nan 8.150 nan 0.000 0.453 107 A N -0.610 122.229 122.820 0.031 0.000 2.238 107 A HA 0.439 4.759 4.320 -0.000 0.000 0.208 107 A C 2.182 179.779 177.584 0.022 0.000 1.177 107 A CA 1.155 53.208 52.037 0.027 0.000 0.804 107 A CB -0.653 18.362 19.000 0.026 0.000 0.823 107 A HN 0.880 nan 8.150 nan 0.000 0.482 108 A N 0.148 122.981 122.820 0.022 0.000 1.917 108 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 108 A C 1.539 179.133 177.584 0.017 0.000 1.182 108 A CA 1.945 53.993 52.037 0.019 0.000 0.633 108 A CB -0.809 18.203 19.000 0.019 0.000 0.819 108 A HN 0.862 nan 8.150 nan 0.000 0.448 109 T N -5.839 108.726 114.554 0.019 0.000 2.900 109 T HA 0.671 5.021 4.350 -0.000 0.000 0.295 109 T C 0.765 175.475 174.700 0.017 0.000 1.044 109 T CA -0.055 62.055 62.100 0.016 0.000 0.995 109 T CB 1.729 70.607 68.868 0.017 0.000 1.072 109 T HN 0.690 nan 8.240 nan 0.000 0.473 110 A N 2.227 125.055 122.820 0.014 0.000 1.917 110 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 110 A C 1.062 178.654 177.584 0.014 0.000 1.182 110 A CA 1.128 53.172 52.037 0.012 0.000 0.633 110 A CB -0.587 18.417 19.000 0.008 0.000 0.819 110 A HN 0.816 nan 8.150 nan 0.000 0.448 111 K N -0.239 120.169 120.400 0.014 0.000 2.098 111 K HA 0.409 4.729 4.320 -0.000 0.000 0.258 111 K C -0.679 175.935 176.600 0.023 0.000 0.973 111 K CA -0.415 55.882 56.287 0.016 0.000 0.898 111 K CB 1.047 33.554 32.500 0.012 0.000 1.057 111 K HN 0.056 nan 8.250 nan 0.000 0.447 112 T N 2.124 116.695 114.554 0.028 0.000 2.834 112 T HA 0.057 4.407 4.350 -0.000 0.000 0.298 112 T C 0.236 174.956 174.700 0.034 0.000 0.966 112 T CA -0.120 62.003 62.100 0.038 0.000 1.141 112 T CB 0.403 69.302 68.868 0.052 0.000 0.905 112 T HN 0.523 nan 8.240 nan 0.000 0.535 113 S N 0.000 115.720 115.700 0.034 0.000 2.498 113 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 113 S CA 0.000 58.217 58.200 0.029 0.000 1.107 113 S CB 0.000 63.217 63.200 0.028 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517