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 2fd2_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVDAFYEGPN FLVIHPDECI DCALCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.684 177.584 0.167 0.000 1.274 1 A CA 0.000 52.129 52.037 0.153 0.000 0.836 1 A CB 0.000 19.049 19.000 0.081 0.000 0.831 2 F N 0.719 120.674 119.950 0.010 0.000 2.377 2 F HA 0.650 5.172 4.527 -0.008 0.000 0.328 2 F C 0.483 176.306 175.800 0.039 0.000 1.094 2 F CA -0.342 57.679 58.000 0.034 0.000 1.093 2 F CB 1.992 41.005 39.000 0.022 0.000 1.214 2 F HN 0.365 nan 8.300 nan 0.000 0.518 3 V N 3.018 123.040 119.914 0.179 0.000 2.588 3 V HA 0.399 4.514 4.120 -0.007 0.000 0.304 3 V C -0.778 175.444 176.094 0.214 0.000 1.042 3 V CA -0.982 61.419 62.300 0.168 0.000 0.877 3 V CB 1.871 33.781 31.823 0.146 0.000 0.996 3 V HN 0.436 nan 8.190 nan 0.000 0.425 4 V N 4.494 124.519 119.914 0.184 0.000 2.432 4 V HA 0.504 4.620 4.120 -0.007 0.000 0.275 4 V C 0.755 176.949 176.094 0.166 0.000 1.043 4 V CA -0.009 62.392 62.300 0.169 0.000 0.925 4 V CB 1.337 33.193 31.823 0.055 0.000 0.985 4 V HN 1.098 nan 8.190 nan 0.000 0.466 5 T N -0.054 114.515 114.554 0.026 0.000 2.864 5 T HA 0.284 4.630 4.350 -0.007 0.000 0.276 5 T C 0.950 175.295 174.700 -0.592 0.000 1.006 5 T CA 0.037 61.776 62.100 -0.602 0.000 0.970 5 T CB 0.822 69.482 68.868 -0.347 0.000 1.420 5 T HN 0.517 nan 8.240 nan 0.000 0.601 6 D N 0.227 120.092 120.400 -0.892 0.000 2.172 6 D HA -0.192 4.444 4.640 -0.007 0.000 0.196 6 D C 1.796 178.108 176.300 0.019 0.000 0.999 6 D CA 1.323 55.163 54.000 -0.266 0.000 0.856 6 D CB -0.237 40.544 40.800 -0.031 0.000 0.934 6 D HN 0.530 nan 8.370 nan 0.000 0.453 7 N N -0.763 117.976 118.700 0.066 0.000 2.550 7 N HA -0.081 4.654 4.740 -0.007 0.000 0.186 7 N C 1.327 176.942 175.510 0.174 0.000 1.110 7 N CA 0.282 53.414 53.050 0.137 0.000 0.912 7 N CB -0.450 38.124 38.487 0.145 0.000 0.968 7 N HN 0.323 nan 8.380 nan 0.000 0.448 8 C N -0.030 119.403 119.300 0.222 0.000 2.435 8 C HA 0.179 4.635 4.460 -0.007 0.000 0.279 8 C C 1.027 176.177 174.990 0.266 0.000 1.321 8 C CA -0.364 58.818 59.018 0.274 0.000 1.752 8 C CB -1.051 26.914 27.740 0.375 0.000 1.959 8 C HN 0.318 nan 8.230 nan 0.000 0.500 9 I N 2.501 123.225 120.570 0.256 0.000 2.752 9 I HA 0.014 4.179 4.170 -0.007 0.000 0.289 9 I C 1.082 177.179 176.117 -0.033 0.000 1.197 9 I CA 0.777 62.140 61.300 0.104 0.000 1.432 9 I CB 0.282 38.265 38.000 -0.029 0.000 1.359 9 I HN 0.435 nan 8.210 nan 0.000 0.571 10 K N 2.410 122.732 120.400 -0.130 0.000 3.426 10 K HA -0.243 4.072 4.320 -0.007 0.000 0.315 10 K C 0.701 177.199 176.600 -0.170 0.000 1.293 10 K CA 1.077 57.190 56.287 -0.290 0.000 0.955 10 K CB -1.960 30.058 32.500 -0.803 0.000 1.238 10 K HN 0.764 nan 8.250 nan 0.000 0.441 11 C N 0.080 119.303 119.300 -0.128 0.000 2.508 11 C HA 0.114 4.570 4.460 -0.007 0.000 0.303 11 C C 1.131 175.880 174.990 -0.402 0.000 1.496 11 C CA 0.025 58.853 59.018 -0.317 0.000 2.041 11 C CB -0.005 27.578 27.740 -0.262 0.000 2.011 11 C HN 0.561 nan 8.230 nan 0.000 0.655 12 K N 0.404 120.699 120.400 -0.175 0.000 3.730 12 K HA -0.236 4.080 4.320 -0.007 0.000 0.276 12 K C -0.168 176.362 176.600 -0.116 0.000 0.904 12 K CA 0.061 56.296 56.287 -0.087 0.000 0.741 12 K CB -1.072 31.390 32.500 -0.063 0.000 1.542 12 K HN 0.680 nan 8.250 nan 0.000 0.446 13 Y N 0.148 120.439 120.300 -0.016 0.000 2.439 13 Y HA -0.177 4.368 4.550 -0.007 0.000 0.292 13 Y C 2.162 178.018 175.900 -0.073 0.000 1.130 13 Y CA 1.671 59.751 58.100 -0.034 0.000 1.254 13 Y CB 0.054 38.498 38.460 -0.028 0.000 1.000 13 Y HN 0.742 nan 8.280 nan 0.000 0.554 14 T N -4.033 110.542 114.554 0.036 0.000 8.413 14 T HA -0.385 3.961 4.350 -0.007 0.000 0.334 14 T C 0.995 175.615 174.700 -0.133 0.000 1.928 14 T CA 1.132 63.174 62.100 -0.096 0.000 2.815 14 T CB -1.861 66.950 68.868 -0.096 0.000 2.611 14 T HN 0.451 nan 8.240 nan 0.000 1.239 15 D N 1.112 121.469 120.400 -0.073 0.000 2.172 15 D HA -0.173 4.463 4.640 -0.007 0.000 0.196 15 D C 2.590 178.788 176.300 -0.170 0.000 0.999 15 D CA 2.008 55.946 54.000 -0.104 0.000 0.856 15 D CB -0.641 40.105 40.800 -0.090 0.000 0.934 15 D HN 1.018 nan 8.370 nan 0.000 0.453 16 C N 0.451 119.606 119.300 -0.241 0.000 2.410 16 C HA -0.073 4.383 4.460 -0.007 0.000 0.281 16 C C 2.855 177.538 174.990 -0.511 0.000 1.318 16 C CA 0.713 59.524 59.018 -0.345 0.000 1.776 16 C CB -1.598 25.887 27.740 -0.424 0.000 1.942 16 C HN 0.270 nan 8.230 nan 0.000 0.508 17 V N -0.409 119.166 119.914 -0.566 0.000 2.719 17 V HA -0.038 4.078 4.120 -0.007 0.000 0.252 17 V C 2.380 178.371 176.094 -0.172 0.000 1.065 17 V CA 2.068 64.109 62.300 -0.433 0.000 1.086 17 V CB -1.008 30.615 31.823 -0.332 0.000 0.700 17 V HN 0.494 nan 8.190 nan 0.000 0.467 18 E N 0.532 120.649 120.200 -0.137 0.000 2.118 18 E HA -0.139 4.207 4.350 -0.007 0.000 0.195 18 E C 2.088 178.658 176.600 -0.050 0.000 0.992 18 E CA 1.750 58.103 56.400 -0.078 0.000 0.804 18 E CB -0.242 29.415 29.700 -0.070 0.000 0.741 18 E HN 0.491 nan 8.360 nan 0.000 0.458 19 V N -0.367 119.518 119.914 -0.048 0.000 3.235 19 V HA 0.015 4.131 4.120 -0.007 0.000 0.259 19 V C 0.548 176.643 176.094 0.002 0.000 1.133 19 V CA 0.090 62.373 62.300 -0.028 0.000 1.128 19 V CB 0.257 32.054 31.823 -0.042 0.000 0.757 19 V HN 0.351 nan 8.190 nan 0.000 0.469 20 C N 3.986 123.316 119.300 0.049 0.000 2.657 20 C HA 0.230 4.686 4.460 -0.007 0.000 0.404 20 C C 0.312 175.327 174.990 0.042 0.000 1.369 20 C CA -0.924 58.152 59.018 0.096 0.000 1.665 20 C CB 0.421 28.319 27.740 0.263 0.000 2.453 20 C HN 0.504 nan 8.230 nan 0.000 0.599 21 P HA -0.086 nan 4.420 nan 0.000 0.221 21 P C 0.829 178.133 177.300 0.007 0.000 1.150 21 P CA 1.776 64.878 63.100 0.004 0.000 0.800 21 P CB -0.064 31.632 31.700 -0.007 0.000 0.787 22 V N -4.943 114.978 119.914 0.012 0.000 3.427 22 V HA 0.303 4.419 4.120 -0.007 0.000 0.305 22 V C -0.265 175.836 176.094 0.011 0.000 1.412 22 V CA -0.249 62.055 62.300 0.007 0.000 1.086 22 V CB -1.022 30.801 31.823 0.001 0.000 0.964 22 V HN -0.087 nan 8.190 nan 0.000 0.439 23 D N 1.429 121.848 120.400 0.032 0.000 2.746 23 D HA -0.190 4.445 4.640 -0.007 0.000 0.241 23 D C 0.934 177.229 176.300 -0.008 0.000 1.140 23 D CA 1.051 55.069 54.000 0.029 0.000 0.707 23 D CB -1.037 39.753 40.800 -0.017 0.000 1.034 23 D HN 0.795 nan 8.370 nan 0.000 0.423 24 A N -0.144 122.682 122.820 0.010 0.000 2.307 24 A HA 0.294 4.610 4.320 -0.007 0.000 0.218 24 A C 0.439 177.951 177.584 -0.121 0.000 1.228 24 A CA -0.077 51.943 52.037 -0.029 0.000 0.857 24 A CB 0.170 19.108 19.000 -0.104 0.000 0.897 24 A HN 0.198 nan 8.150 nan 0.000 0.495 25 F N -1.059 118.844 119.950 -0.079 0.000 2.422 25 F HA 0.595 5.118 4.527 -0.006 0.000 0.333 25 F C -0.191 175.454 175.800 -0.259 0.000 1.095 25 F CA -0.322 57.654 58.000 -0.039 0.000 1.038 25 F CB 1.065 40.030 39.000 -0.058 0.000 1.156 25 F HN 0.150 nan 8.300 nan 0.000 0.483 26 Y N 0.598 121.067 120.300 0.283 0.000 2.499 26 Y HA 0.353 4.903 4.550 -0.000 0.000 0.347 26 Y C -0.375 175.685 175.900 0.267 0.000 0.987 26 Y CA -1.068 57.194 58.100 0.270 0.000 1.044 26 Y CB 1.921 40.567 38.460 0.311 0.000 1.245 26 Y HN 0.475 nan 8.280 nan 0.000 0.461 27 E N 1.217 121.530 120.200 0.189 0.000 2.166 27 E HA 0.626 4.971 4.350 -0.007 0.000 0.275 27 E C -0.584 175.577 176.600 -0.731 0.000 0.941 27 E CA -0.531 55.785 56.400 -0.139 0.000 0.784 27 E CB 1.221 30.841 29.700 -0.133 0.000 1.115 27 E HN 0.885 nan 8.360 nan 0.000 0.399 28 G N 3.403 111.507 108.800 -1.159 0.000 2.685 28 G HA2 0.333 4.289 3.960 -0.007 0.000 0.298 28 G HA3 0.333 4.289 3.960 -0.007 0.000 0.298 28 G C -2.137 172.378 174.900 -0.642 0.000 1.277 28 G CA -1.414 42.650 45.100 -1.726 0.000 0.986 28 G HN 0.370 nan 8.290 nan 0.000 0.487 29 P HA -0.113 nan 4.420 nan 0.000 0.216 29 P C 0.816 178.048 177.300 -0.114 0.000 1.157 29 P CA 1.786 64.778 63.100 -0.181 0.000 0.880 29 P CB 0.237 31.879 31.700 -0.096 0.000 0.791 30 N N -3.481 115.194 118.700 -0.042 0.000 2.387 30 N HA 0.161 4.897 4.740 -0.007 0.000 0.259 30 N C -0.737 174.871 175.510 0.163 0.000 1.369 30 N CA -0.463 52.589 53.050 0.003 0.000 0.867 30 N CB -0.304 38.154 38.487 -0.047 0.000 1.341 30 N HN 0.041 nan 8.380 nan 0.000 0.495 31 F N 0.304 120.246 119.950 -0.014 0.000 2.703 31 F HA 0.581 5.102 4.527 -0.010 0.000 0.308 31 F C -2.084 173.811 175.800 0.158 0.000 1.126 31 F CA -1.100 56.978 58.000 0.130 0.000 0.959 31 F CB 1.182 40.369 39.000 0.312 0.000 1.297 31 F HN -0.126 nan 8.300 nan 0.000 0.441 32 L N 4.596 125.689 121.223 -0.217 0.000 2.333 32 L HA 0.869 5.205 4.340 -0.007 0.000 0.269 32 L C -0.826 175.840 176.870 -0.340 0.000 1.010 32 L CA -1.359 53.417 54.840 -0.107 0.000 0.818 32 L CB 1.922 44.015 42.059 0.056 0.000 1.306 32 L HN 0.573 nan 8.230 nan 0.000 0.430 33 V N -0.722 119.239 119.914 0.079 0.000 2.914 33 V HA 0.590 4.706 4.120 -0.007 0.000 0.314 33 V C -0.411 175.740 176.094 0.095 0.000 1.084 33 V CA -0.799 61.515 62.300 0.023 0.000 0.963 33 V CB 2.321 34.191 31.823 0.079 0.000 1.025 33 V HN 0.544 nan 8.190 nan 0.000 0.432 34 I N 2.932 123.481 120.570 -0.034 0.000 2.353 34 I HA 0.345 4.511 4.170 -0.007 0.000 0.293 34 I C 0.018 176.142 176.117 0.010 0.000 0.992 34 I CA -0.492 60.697 61.300 -0.185 0.000 1.268 34 I CB 0.938 38.782 38.000 -0.260 0.000 1.387 34 I HN 0.766 nan 8.210 nan 0.000 0.478 35 H N 9.229 128.317 119.070 0.030 0.000 2.878 35 H HA 0.158 4.708 4.556 -0.010 0.000 0.290 35 H C -1.804 173.517 175.328 -0.011 0.000 1.065 35 H CA -1.993 54.058 56.048 0.005 0.000 1.477 35 H CB 1.456 31.245 29.762 0.044 0.000 1.484 35 H HN 0.378 nan 8.280 nan 0.000 0.504 36 P HA -0.073 nan 4.420 nan 0.000 0.225 36 P C 0.422 177.807 177.300 0.142 0.000 1.156 36 P CA 0.675 63.827 63.100 0.087 0.000 0.787 36 P CB 0.729 32.431 31.700 0.004 0.000 0.802 37 D N 0.302 120.862 120.400 0.267 0.000 2.249 37 D HA -0.048 4.587 4.640 -0.007 0.000 0.205 37 D C 1.813 178.161 176.300 0.081 0.000 0.962 37 D CA 0.816 54.909 54.000 0.156 0.000 0.860 37 D CB -0.115 40.779 40.800 0.156 0.000 0.955 37 D HN 0.365 nan 8.370 nan 0.000 0.505 38 E N -0.072 120.172 120.200 0.074 0.000 2.250 38 E HA 0.011 4.357 4.350 -0.007 0.000 0.192 38 E C 0.715 177.331 176.600 0.027 0.000 0.986 38 E CA -0.096 56.307 56.400 0.005 0.000 0.849 38 E CB 0.343 30.019 29.700 -0.041 0.000 0.797 38 E HN 0.066 nan 8.360 nan 0.000 0.482 39 C N 1.860 121.191 119.300 0.050 0.000 2.648 39 C HA 0.093 4.548 4.460 -0.007 0.000 0.419 39 C C 1.619 176.635 174.990 0.044 0.000 1.352 39 C CA -0.371 58.666 59.018 0.032 0.000 1.816 39 C CB -0.693 27.081 27.740 0.057 0.000 2.598 39 C HN 0.451 nan 8.230 nan 0.000 0.598 40 I N 1.566 122.150 120.570 0.023 0.000 3.904 40 I HA 0.291 4.457 4.170 -0.007 0.000 0.333 40 I C 0.469 176.613 176.117 0.045 0.000 1.361 40 I CA 0.128 61.446 61.300 0.029 0.000 1.116 40 I CB -0.465 37.541 38.000 0.010 0.000 1.028 40 I HN 0.603 nan 8.210 nan 0.000 0.398 41 D N 1.595 122.039 120.400 0.073 0.000 2.911 41 D HA -0.229 4.406 4.640 -0.007 0.000 0.227 41 D C 1.595 177.898 176.300 0.005 0.000 1.164 41 D CA 1.211 55.301 54.000 0.151 0.000 0.782 41 D CB -1.292 39.657 40.800 0.248 0.000 1.094 41 D HN 0.833 nan 8.370 nan 0.000 0.425 42 C N -1.077 118.161 119.300 -0.103 0.000 2.430 42 C HA 0.331 4.787 4.460 -0.007 0.000 0.288 42 C C 2.162 177.020 174.990 -0.220 0.000 1.448 42 C CA 0.997 59.944 59.018 -0.119 0.000 1.784 42 C CB -0.751 26.931 27.740 -0.097 0.000 1.776 42 C HN 0.952 nan 8.230 nan 0.000 0.547 43 A N -0.419 122.067 122.820 -0.556 0.000 3.100 43 A HA -0.236 4.080 4.320 -0.007 0.000 0.268 43 A C 1.152 178.507 177.584 -0.382 0.000 1.227 43 A CA 1.417 53.014 52.037 -0.735 0.000 0.967 43 A CB -2.056 16.829 19.000 -0.192 0.000 1.066 43 A HN 0.675 nan 8.150 nan 0.000 0.787 44 L N -0.330 120.740 121.223 -0.255 0.000 2.275 44 L HA -0.149 4.187 4.340 -0.007 0.000 0.215 44 L C 2.736 179.541 176.870 -0.108 0.000 1.119 44 L CA 2.253 57.012 54.840 -0.135 0.000 0.790 44 L CB -1.132 40.872 42.059 -0.091 0.000 0.919 44 L HN 1.018 nan 8.230 nan 0.000 0.443 45 C N -1.639 117.590 119.300 -0.118 0.000 2.464 45 C HA 0.002 4.458 4.460 -0.007 0.000 0.278 45 C C 2.377 177.356 174.990 -0.018 0.000 1.375 45 C CA 0.288 59.293 59.018 -0.022 0.000 1.761 45 C CB -1.228 26.596 27.740 0.140 0.000 1.944 45 C HN 0.675 nan 8.230 nan 0.000 0.509 46 E N 2.460 122.636 120.200 -0.040 0.000 2.285 46 E HA 0.021 4.367 4.350 -0.007 0.000 0.194 46 E C -0.710 175.871 176.600 -0.033 0.000 0.997 46 E CA 0.659 57.062 56.400 0.005 0.000 0.845 46 E CB -1.390 28.373 29.700 0.105 0.000 0.782 46 E HN 0.409 nan 8.360 nan 0.000 0.491 47 P HA -0.122 nan 4.420 nan 0.000 0.220 47 P C 0.890 178.156 177.300 -0.057 0.000 1.148 47 P CA 1.080 64.153 63.100 -0.044 0.000 0.803 47 P CB 0.133 31.811 31.700 -0.038 0.000 0.782 48 E N -1.390 118.774 120.200 -0.059 0.000 2.299 48 E HA -0.034 4.312 4.350 -0.007 0.000 0.193 48 E C 0.560 177.107 176.600 -0.088 0.000 0.998 48 E CA 0.138 56.493 56.400 -0.075 0.000 0.851 48 E CB -0.892 28.762 29.700 -0.077 0.000 0.795 48 E HN 0.162 nan 8.360 nan 0.000 0.492 49 C N 3.218 122.477 119.300 -0.067 0.000 2.657 49 C HA 0.095 4.551 4.460 -0.007 0.000 0.404 49 C C -1.111 173.813 174.990 -0.109 0.000 1.369 49 C CA -1.484 57.500 59.018 -0.057 0.000 1.665 49 C CB 0.047 27.782 27.740 -0.008 0.000 2.453 49 C HN 0.099 nan 8.230 nan 0.000 0.599 50 P HA -0.044 nan 4.420 nan 0.000 0.218 50 P C 1.138 178.347 177.300 -0.151 0.000 1.149 50 P CA 1.609 64.497 63.100 -0.353 0.000 0.817 50 P CB 0.076 31.244 31.700 -0.886 0.000 0.785 51 A N -0.903 121.939 122.820 0.036 0.000 2.235 51 A HA -0.067 4.249 4.320 -0.007 0.000 0.208 51 A C 0.730 178.369 177.584 0.091 0.000 1.172 51 A CA 0.330 52.471 52.037 0.174 0.000 0.786 51 A CB -0.910 18.278 19.000 0.313 0.000 0.804 51 A HN 0.029 nan 8.150 nan 0.000 0.479 52 Q N -1.979 117.831 119.800 0.017 0.000 2.395 52 Q HA -0.289 4.047 4.340 -0.007 0.000 0.326 52 Q C 1.009 176.974 176.000 -0.059 0.000 1.302 52 Q CA 0.812 56.590 55.803 -0.042 0.000 0.949 52 Q CB -2.117 26.597 28.738 -0.040 0.000 1.204 52 Q HN 0.835 nan 8.270 nan 0.000 0.444 53 A N -0.734 122.088 122.820 0.004 0.000 2.147 53 A HA 0.187 4.503 4.320 -0.007 0.000 0.211 53 A C 0.978 178.579 177.584 0.029 0.000 1.160 53 A CA -0.013 52.068 52.037 0.074 0.000 0.781 53 A CB 0.482 19.564 19.000 0.137 0.000 0.842 53 A HN 0.403 nan 8.150 nan 0.000 0.475 54 I N 0.039 120.564 120.570 -0.074 0.000 2.472 54 I HA 0.386 4.552 4.170 -0.007 0.000 0.290 54 I C -0.773 175.185 176.117 -0.265 0.000 1.016 54 I CA -0.067 61.236 61.300 0.006 0.000 1.348 54 I CB 0.929 39.010 38.000 0.134 0.000 1.417 54 I HN 0.112 nan 8.210 nan 0.000 0.521 55 F N 2.639 122.654 119.950 0.108 0.000 2.599 55 F HA 0.297 4.819 4.527 -0.008 0.000 0.311 55 F C 0.460 176.061 175.800 -0.332 0.000 1.076 55 F CA -0.683 57.299 58.000 -0.029 0.000 0.937 55 F CB 1.928 40.895 39.000 -0.055 0.000 1.282 55 F HN 0.260 nan 8.300 nan 0.000 0.460 56 S N 0.974 116.404 115.700 -0.450 0.000 2.564 56 S HA 0.018 4.484 4.470 -0.007 0.000 0.278 56 S C 1.264 175.658 174.600 -0.343 0.000 1.333 56 S CA -0.214 57.399 58.200 -0.978 0.000 1.048 56 S CB 0.694 63.469 63.200 -0.710 0.000 0.900 56 S HN 0.849 nan 8.310 nan 0.000 0.505 57 E N 2.370 122.399 120.200 -0.285 0.000 2.171 57 E HA -0.232 4.114 4.350 -0.007 0.000 0.197 57 E C 0.990 177.541 176.600 -0.082 0.000 0.997 57 E CA 1.825 58.160 56.400 -0.109 0.000 0.810 57 E CB -0.153 29.503 29.700 -0.073 0.000 0.738 57 E HN 0.890 nan 8.360 nan 0.000 0.467 58 D N -0.663 119.679 120.400 -0.096 0.000 2.349 58 D HA -0.100 4.535 4.640 -0.007 0.000 0.224 58 D C 0.700 176.972 176.300 -0.047 0.000 1.029 58 D CA 0.444 54.408 54.000 -0.060 0.000 0.879 58 D CB 0.059 40.830 40.800 -0.049 0.000 0.906 58 D HN 0.346 nan 8.370 nan 0.000 0.528 59 E N 0.366 120.539 120.200 -0.045 0.000 2.583 59 E HA 0.136 4.482 4.350 -0.007 0.000 0.213 59 E C -0.073 176.477 176.600 -0.084 0.000 0.989 59 E CA -0.241 56.156 56.400 -0.005 0.000 0.991 59 E CB 1.676 31.431 29.700 0.092 0.000 1.040 59 E HN -0.006 nan 8.360 nan 0.000 0.481 60 V N 3.923 123.749 119.914 -0.147 0.000 2.557 60 V HA -0.020 4.096 4.120 -0.007 0.000 0.301 60 V C -1.993 173.894 176.094 -0.346 0.000 1.026 60 V CA -0.771 61.323 62.300 -0.342 0.000 1.137 60 V CB 0.014 31.757 31.823 -0.132 0.000 0.917 60 V HN 0.044 nan 8.190 nan 0.000 0.484 61 P HA -0.013 nan 4.420 nan 0.000 0.267 61 P C 0.971 178.187 177.300 -0.140 0.000 1.201 61 P CA 0.001 62.939 63.100 -0.270 0.000 0.775 61 P CB 0.518 32.044 31.700 -0.289 0.000 0.854 62 E N 2.406 122.556 120.200 -0.083 0.000 2.070 62 E HA -0.253 4.092 4.350 -0.007 0.000 0.197 62 E C 0.776 177.359 176.600 -0.028 0.000 1.004 62 E CA 1.792 58.163 56.400 -0.047 0.000 0.805 62 E CB -0.348 29.332 29.700 -0.033 0.000 0.744 62 E HN 0.519 nan 8.360 nan 0.000 0.451 63 D N -0.943 119.444 120.400 -0.022 0.000 2.332 63 D HA -0.100 4.535 4.640 -0.007 0.000 0.244 63 D C 1.160 177.487 176.300 0.044 0.000 1.136 63 D CA 0.207 54.211 54.000 0.007 0.000 0.884 63 D CB -0.229 40.579 40.800 0.012 0.000 0.906 63 D HN 0.252 nan 8.370 nan 0.000 0.520 64 M N -0.194 119.429 119.600 0.039 0.000 2.625 64 M HA 0.096 4.572 4.480 -0.007 0.000 0.396 64 M C 0.842 177.247 176.300 0.176 0.000 1.174 64 M CA -0.298 55.103 55.300 0.169 0.000 0.898 64 M CB 1.117 33.749 32.600 0.053 0.000 1.450 64 M HN -0.198 nan 8.290 nan 0.000 0.522 65 Q N 0.866 120.705 119.800 0.064 0.000 2.291 65 Q HA -0.149 4.187 4.340 -0.007 0.000 0.206 65 Q C 1.126 177.147 176.000 0.036 0.000 0.976 65 Q CA 1.481 57.306 55.803 0.036 0.000 0.875 65 Q CB -0.047 28.689 28.738 -0.004 0.000 0.927 65 Q HN 0.582 nan 8.270 nan 0.000 0.450 66 E N -0.255 119.942 120.200 -0.006 0.000 2.204 66 E HA -0.126 4.220 4.350 -0.007 0.000 0.195 66 E C 1.416 177.939 176.600 -0.130 0.000 0.990 66 E CA 0.684 57.010 56.400 -0.123 0.000 0.821 66 E CB -0.495 29.039 29.700 -0.276 0.000 0.750 66 E HN 0.289 nan 8.360 nan 0.000 0.477 67 F N 0.418 120.375 119.950 0.012 0.000 2.407 67 F HA 0.026 4.549 4.527 -0.006 0.000 0.299 67 F C 1.808 177.640 175.800 0.053 0.000 1.097 67 F CA 0.572 58.610 58.000 0.064 0.000 1.422 67 F CB -0.186 38.884 39.000 0.116 0.000 1.067 67 F HN -0.011 nan 8.300 nan 0.000 0.539 68 I N -0.489 120.181 120.570 0.166 0.000 2.142 68 I HA -0.331 3.835 4.170 -0.007 0.000 0.240 68 I C 2.569 178.705 176.117 0.032 0.000 1.078 68 I CA 1.564 62.915 61.300 0.084 0.000 1.343 68 I CB -0.560 37.463 38.000 0.039 0.000 1.046 68 I HN 0.151 nan 8.210 nan 0.000 0.405 69 Q N 0.802 120.599 119.800 -0.005 0.000 2.123 69 Q HA -0.159 4.177 4.340 -0.007 0.000 0.199 69 Q C 2.443 178.407 176.000 -0.061 0.000 0.966 69 Q CA 1.083 56.859 55.803 -0.045 0.000 0.845 69 Q CB 0.118 28.820 28.738 -0.061 0.000 0.907 69 Q HN 0.514 nan 8.270 nan 0.000 0.439 70 L N 0.844 122.036 121.223 -0.052 0.000 2.042 70 L HA -0.240 4.095 4.340 -0.007 0.000 0.210 70 L C 1.984 178.841 176.870 -0.023 0.000 1.076 70 L CA 1.392 56.195 54.840 -0.061 0.000 0.749 70 L CB -0.519 41.495 42.059 -0.075 0.000 0.893 70 L HN 0.424 nan 8.230 nan 0.000 0.432 71 N N -0.446 118.288 118.700 0.056 0.000 2.166 71 N HA -0.168 4.568 4.740 -0.007 0.000 0.186 71 N C 1.760 177.203 175.510 -0.111 0.000 1.019 71 N CA 1.293 54.355 53.050 0.020 0.000 0.856 71 N CB 0.055 38.587 38.487 0.075 0.000 0.993 71 N HN 0.356 nan 8.380 nan 0.000 0.426 72 A N 1.768 124.511 122.820 -0.127 0.000 1.898 72 A HA -0.107 4.209 4.320 -0.007 0.000 0.216 72 A C 2.064 179.497 177.584 -0.251 0.000 1.181 72 A CA 1.074 52.984 52.037 -0.211 0.000 0.620 72 A CB -0.170 18.744 19.000 -0.142 0.000 0.819 72 A HN 0.173 nan 8.150 nan 0.000 0.442 73 E N 0.096 120.177 120.200 -0.199 0.000 2.072 73 E HA -0.080 4.266 4.350 -0.007 0.000 0.190 73 E C 1.988 178.421 176.600 -0.279 0.000 0.982 73 E CA 0.913 57.188 56.400 -0.209 0.000 0.803 73 E CB -0.363 29.232 29.700 -0.175 0.000 0.755 73 E HN 0.645 nan 8.360 nan 0.000 0.453 74 L N 0.471 121.482 121.223 -0.354 0.000 2.313 74 L HA 0.032 4.367 4.340 -0.007 0.000 0.214 74 L C 2.382 178.999 176.870 -0.421 0.000 1.119 74 L CA 0.499 54.978 54.840 -0.602 0.000 0.809 74 L CB -0.304 41.151 42.059 -1.005 0.000 0.933 74 L HN 0.024 nan 8.230 nan 0.000 0.449 75 A N -0.291 122.357 122.820 -0.286 0.000 2.067 75 A HA -0.131 4.185 4.320 -0.007 0.000 0.219 75 A C 2.064 179.414 177.584 -0.391 0.000 1.158 75 A CA 1.074 52.934 52.037 -0.295 0.000 0.661 75 A CB -0.168 18.566 19.000 -0.443 0.000 0.801 75 A HN 0.307 nan 8.150 nan 0.000 0.452 76 E N -0.323 119.696 120.200 -0.302 0.000 2.358 76 E HA -0.058 4.288 4.350 -0.007 0.000 0.195 76 E C 1.770 178.320 176.600 -0.084 0.000 1.010 76 E CA 1.435 57.727 56.400 -0.181 0.000 0.856 76 E CB -0.005 29.605 29.700 -0.151 0.000 0.795 76 E HN 0.694 nan 8.360 nan 0.000 0.504 77 V N -4.268 115.604 119.914 -0.069 0.000 3.604 77 V HA 0.263 4.379 4.120 -0.007 0.000 0.277 77 V C 0.382 176.635 176.094 0.265 0.000 1.399 77 V CA -0.522 61.805 62.300 0.045 0.000 1.034 77 V CB -0.006 31.803 31.823 -0.023 0.000 0.824 77 V HN -0.064 nan 8.190 nan 0.000 0.439 78 W N 2.573 123.920 121.300 0.078 0.000 2.375 78 W HA 0.636 5.294 4.660 -0.003 0.000 0.336 78 W C -2.356 174.313 176.519 0.250 0.000 1.160 78 W CA -2.828 54.608 57.345 0.152 0.000 1.266 78 W CB 0.390 29.955 29.460 0.175 0.000 1.195 78 W HN 0.038 nan 8.180 nan 0.000 0.599 79 P HA -0.041 nan 4.420 nan 0.000 0.271 79 P C -0.114 177.332 177.300 0.243 0.000 1.216 79 P CA -0.091 63.166 63.100 0.262 0.000 0.776 79 P CB 0.714 32.480 31.700 0.109 0.000 0.881 80 N N 2.539 121.309 118.700 0.117 0.000 2.412 80 N HA 0.040 4.775 4.740 -0.007 0.000 0.254 80 N C -0.452 174.950 175.510 -0.180 0.000 1.232 80 N CA -0.173 52.660 53.050 -0.362 0.000 0.880 80 N CB 0.279 38.580 38.487 -0.310 0.000 1.076 80 N HN 0.428 nan 8.380 nan 0.000 0.458 81 I N 2.905 123.368 120.570 -0.178 0.000 2.404 81 I HA 0.176 4.341 4.170 -0.007 0.000 0.293 81 I C 0.812 176.879 176.117 -0.082 0.000 0.992 81 I CA -0.330 60.914 61.300 -0.093 0.000 1.149 81 I CB 1.522 39.481 38.000 -0.068 0.000 1.315 81 I HN 0.694 nan 8.210 nan 0.000 0.446 82 T N 1.494 116.006 114.554 -0.069 0.000 3.043 82 T HA 0.394 4.740 4.350 -0.007 0.000 0.272 82 T C 0.235 174.900 174.700 -0.059 0.000 0.990 82 T CA -0.249 61.819 62.100 -0.055 0.000 0.897 82 T CB 0.041 68.883 68.868 -0.044 0.000 1.111 82 T HN 0.597 nan 8.240 nan 0.000 0.529 83 E N 1.282 121.443 120.200 -0.065 0.000 2.266 83 E HA 0.391 4.736 4.350 -0.007 0.000 0.268 83 E C -0.936 175.619 176.600 -0.075 0.000 0.879 83 E CA -0.938 55.425 56.400 -0.061 0.000 0.762 83 E CB 2.418 32.090 29.700 -0.046 0.000 1.199 83 E HN 0.130 nan 8.360 nan 0.000 0.422 84 K N 2.922 123.277 120.400 -0.075 0.000 2.414 84 K HA 0.036 4.352 4.320 -0.007 0.000 0.272 84 K C -0.198 176.370 176.600 -0.053 0.000 0.993 84 K CA 0.387 56.630 56.287 -0.074 0.000 0.964 84 K CB 0.576 33.038 32.500 -0.063 0.000 0.925 84 K HN 0.542 nan 8.250 nan 0.000 0.487 85 K N 2.025 122.397 120.400 -0.047 0.000 2.283 85 K HA 0.280 4.595 4.320 -0.007 0.000 0.257 85 K C -0.955 175.633 176.600 -0.019 0.000 1.066 85 K CA -0.920 55.346 56.287 -0.035 0.000 0.891 85 K CB 0.780 33.253 32.500 -0.045 0.000 1.438 85 K HN 0.430 nan 8.250 nan 0.000 0.464 86 D N 1.853 122.244 120.400 -0.015 0.000 2.362 86 D HA 0.191 4.827 4.640 -0.007 0.000 0.242 86 D C -2.115 174.182 176.300 -0.004 0.000 1.132 86 D CA -0.767 53.234 54.000 0.001 0.000 0.907 86 D CB 1.025 41.824 40.800 -0.003 0.000 1.195 86 D HN 0.250 nan 8.370 nan 0.000 0.429 87 P HA 0.061 nan 4.420 nan 0.000 0.269 87 P C 0.096 177.343 177.300 -0.088 0.000 1.215 87 P CA -0.230 62.841 63.100 -0.048 0.000 0.780 87 P CB 0.658 32.360 31.700 0.003 0.000 0.898 88 L N 4.009 125.153 121.223 -0.132 0.000 2.503 88 L HA -0.054 4.282 4.340 -0.007 0.000 0.287 88 L C -1.083 175.753 176.870 -0.057 0.000 1.252 88 L CA -0.713 54.072 54.840 -0.091 0.000 0.835 88 L CB -0.278 41.715 42.059 -0.110 0.000 1.099 88 L HN 0.419 nan 8.230 nan 0.000 0.516 89 P HA -0.074 nan 4.420 nan 0.000 0.217 89 P C 0.035 177.350 177.300 0.025 0.000 1.151 89 P CA 1.001 64.103 63.100 0.003 0.000 0.828 89 P CB 0.235 31.940 31.700 0.009 0.000 0.788 90 D N -1.621 118.812 120.400 0.055 0.000 2.738 90 D HA 0.264 4.899 4.640 -0.007 0.000 0.246 90 D C 1.368 177.755 176.300 0.146 0.000 1.270 90 D CA -0.112 53.952 54.000 0.107 0.000 0.833 90 D CB -0.431 40.473 40.800 0.173 0.000 1.040 90 D HN -0.047 nan 8.370 nan 0.000 0.487 91 A N 0.544 123.386 122.820 0.036 0.000 1.933 91 A HA -0.190 4.125 4.320 -0.007 0.000 0.218 91 A C 1.811 179.430 177.584 0.058 0.000 1.175 91 A CA 1.235 53.245 52.037 -0.044 0.000 0.628 91 A CB -0.094 18.694 19.000 -0.354 0.000 0.814 91 A HN 0.215 nan 8.150 nan 0.000 0.444 92 E N 0.360 120.620 120.200 0.099 0.000 2.442 92 E HA -0.020 4.325 4.350 -0.007 0.000 0.195 92 E C 0.832 177.467 176.600 0.058 0.000 1.030 92 E CA 0.767 57.242 56.400 0.126 0.000 0.869 92 E CB -0.352 29.425 29.700 0.128 0.000 0.857 92 E HN 0.484 nan 8.360 nan 0.000 0.505 93 D N 0.550 120.953 120.400 0.005 0.000 2.117 93 D HA -0.138 4.497 4.640 -0.007 0.000 0.197 93 D C 0.879 177.049 176.300 -0.218 0.000 0.987 93 D CA 1.037 54.951 54.000 -0.144 0.000 0.829 93 D CB -0.266 40.391 40.800 -0.238 0.000 0.961 93 D HN 0.382 nan 8.370 nan 0.000 0.460 94 W N 1.243 122.533 121.300 -0.017 0.000 3.047 94 W HA 0.031 4.688 4.660 -0.005 0.000 0.250 94 W C 0.600 177.130 176.519 0.018 0.000 1.314 94 W CA -0.525 56.810 57.345 -0.016 0.000 1.540 94 W CB 0.174 29.603 29.460 -0.052 0.000 1.127 94 W HN -0.214 nan 8.180 nan 0.000 0.679 95 D N 0.348 120.874 120.400 0.211 0.000 2.349 95 D HA 0.192 4.828 4.640 -0.007 0.000 0.266 95 D C 1.237 177.626 176.300 0.149 0.000 1.293 95 D CA 1.660 55.779 54.000 0.198 0.000 0.926 95 D CB 0.516 41.453 40.800 0.229 0.000 1.090 95 D HN 0.315 nan 8.370 nan 0.000 0.502 96 G N 2.625 111.516 108.800 0.152 0.000 2.201 96 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.212 96 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.212 96 G C 0.371 175.339 174.900 0.113 0.000 0.994 96 G CA 0.019 45.188 45.100 0.115 0.000 0.644 96 G HN 0.547 nan 8.290 nan 0.000 0.508 97 V N 2.760 122.762 119.914 0.147 0.000 2.521 97 V HA 0.416 4.532 4.120 -0.007 0.000 0.286 97 V C 1.010 177.210 176.094 0.177 0.000 1.034 97 V CA 0.677 63.071 62.300 0.157 0.000 1.045 97 V CB 1.105 33.070 31.823 0.236 0.000 0.974 97 V HN 0.713 nan 8.190 nan 0.000 0.480 98 K N 3.648 124.132 120.400 0.141 0.000 2.098 98 K HA 0.684 5.000 4.320 -0.007 0.000 0.257 98 K C 0.695 177.387 176.600 0.153 0.000 0.999 98 K CA 0.162 56.528 56.287 0.133 0.000 0.924 98 K CB 1.120 33.677 32.500 0.096 0.000 1.028 98 K HN 0.996 nan 8.250 nan 0.000 0.466 99 G N 1.269 110.154 108.800 0.142 0.000 2.171 99 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.238 99 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.238 99 G C 0.244 175.231 174.900 0.145 0.000 1.039 99 G CA 0.322 45.497 45.100 0.124 0.000 0.759 99 G HN 0.672 nan 8.290 nan 0.000 0.501 100 K N -0.822 119.690 120.400 0.186 0.000 2.444 100 K HA 0.257 4.572 4.320 -0.007 0.000 0.193 100 K C 2.303 178.965 176.600 0.102 0.000 1.024 100 K CA 0.332 56.754 56.287 0.224 0.000 1.077 100 K CB 0.079 32.700 32.500 0.201 0.000 0.833 100 K HN 0.348 nan 8.250 nan 0.000 0.517 101 L N 2.230 123.495 121.223 0.070 0.000 2.191 101 L HA -0.211 4.125 4.340 -0.007 0.000 0.212 101 L C 2.287 179.089 176.870 -0.113 0.000 1.103 101 L CA 1.691 56.518 54.840 -0.023 0.000 0.769 101 L CB -0.339 41.691 42.059 -0.048 0.000 0.908 101 L HN 0.222 nan 8.230 nan 0.000 0.438 102 Q N -2.184 117.515 119.800 -0.169 0.000 2.291 102 Q HA -0.211 4.124 4.340 -0.007 0.000 0.205 102 Q C 1.158 176.971 176.000 -0.312 0.000 0.970 102 Q CA 1.950 57.602 55.803 -0.252 0.000 0.876 102 Q CB -0.642 27.913 28.738 -0.305 0.000 0.935 102 Q HN 0.616 nan 8.270 nan 0.000 0.455 103 H N -0.074 118.946 119.070 -0.083 0.000 2.526 103 H HA 0.253 4.804 4.556 -0.007 0.000 0.274 103 H C -0.183 175.072 175.328 -0.123 0.000 0.999 103 H CA -0.544 55.426 56.048 -0.130 0.000 1.157 103 H CB 0.359 29.971 29.762 -0.250 0.000 1.407 103 H HN 0.155 nan 8.280 nan 0.000 0.568 104 L N 1.816 123.020 121.223 -0.031 0.000 2.416 104 L HA 0.095 4.430 4.340 -0.007 0.000 0.272 104 L C -0.147 176.748 176.870 0.041 0.000 1.161 104 L CA 0.075 54.901 54.840 -0.023 0.000 0.845 104 L CB 0.732 42.732 42.059 -0.098 0.000 1.119 104 L HN 0.163 nan 8.230 nan 0.000 0.464 105 E N 4.915 125.176 120.200 0.103 0.000 2.166 105 E HA 0.336 4.682 4.350 -0.007 0.000 0.275 105 E C -0.727 176.026 176.600 0.256 0.000 0.941 105 E CA -0.781 55.692 56.400 0.121 0.000 0.784 105 E CB 1.773 31.515 29.700 0.070 0.000 1.115 105 E HN 0.549 nan 8.360 nan 0.000 0.399 106 R N 0.000 120.645 120.500 0.242 0.000 2.786 106 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 106 R CA 0.000 56.329 56.100 0.381 0.000 0.921 106 R CB 0.000 30.432 30.300 0.220 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535